REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pfv_1_A DATA FIRST_RESID 67 DATA SEQUENCE TLNSVASVKD LANEASKYEI ILQKGINQVG LKQYTQVVHK LDDMLEDIQS DATA SEQUENCE GQANREENSE FHGILTHLEQ LIKRSEAQLR VYFISILNSI KPFDPQINIT DATA SEQUENCE KKMPFPYYED QQLGALSWIL DYFHGNSEGS IIQDILVGER SKLILKCMAF DATA SEQUENCE LEPFAKEXXX XXXXXYEKGS SGMNSYTEAL LGFIANEKSL VDDLYSQYTE DATA SEQUENCE SKPHVLSQIL SPLISAYAKL FGANLKIVRS NLENFGFFSF ELVESINDVK DATA SEQUENCE KSLRGKELQN YNLLQDCTQE VRQVTQSLFR DAIDRIIKKA NSISTIPSNN DATA SEQUENCE GVTEATVDTM SRLRKFSEYK NGCLGAMDNI TRENWLPSNY KEKEYTLQNE DATA SEQUENCE ALNWEDHNVL LSCFISDCID TLAVNLERKA QIALMPNQEP DVANPNSSKN DATA SEQUENCE KHKQRIGFFI LMNLTLVEQI VEKSELNLML AGEGHSRLER LKKRYISYMV DATA SEQUENCE SDWRDLTANL MDSVFIDSSG KKSKDKEQIK EKFRKFNEGF EDLVSKTKQY DATA SEQUENCE KLSDPSLKVT LKSEIISLVM PMYERFYSRY KDSFKNPRKH IKYTPDELTT DATA SEQUENCE VLNQLVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 67 T HA 0.000 nan 4.350 nan 0.000 0.228 67 T C 0.000 174.723 174.700 0.038 0.000 1.109 67 T CA 0.000 62.124 62.100 0.039 0.000 1.349 67 T CB 0.000 68.898 68.868 0.050 0.000 0.612 68 L N 3.686 124.926 121.223 0.029 0.000 2.288 68 L HA 0.391 4.734 4.340 0.004 0.000 0.283 68 L C 1.514 178.401 176.870 0.029 0.000 1.072 68 L CA -0.464 54.391 54.840 0.025 0.000 0.862 68 L CB 0.024 42.094 42.059 0.017 0.000 1.245 68 L HN 0.725 nan 8.230 nan 0.000 0.432 69 N N 0.745 119.467 118.700 0.036 0.000 2.149 69 N HA -0.219 4.523 4.740 0.004 0.000 0.188 69 N C 1.921 177.452 175.510 0.035 0.000 1.019 69 N CA 1.401 54.477 53.050 0.043 0.000 0.857 69 N CB 0.091 38.608 38.487 0.050 0.000 0.997 69 N HN 0.687 nan 8.380 nan 0.000 0.426 70 S N 0.412 116.127 115.700 0.025 0.000 2.447 70 S HA -0.073 4.399 4.470 0.004 0.000 0.233 70 S C 1.690 176.295 174.600 0.008 0.000 1.006 70 S CA 1.109 59.319 58.200 0.017 0.000 0.957 70 S CB -0.294 62.913 63.200 0.011 0.000 0.773 70 S HN 0.285 nan 8.310 nan 0.000 0.507 71 V N -2.573 117.347 119.914 0.009 0.000 3.380 71 V HA 0.754 4.876 4.120 0.004 0.000 0.307 71 V C 0.506 176.603 176.094 0.006 0.000 1.434 71 V CA -0.472 61.830 62.300 0.003 0.000 1.075 71 V CB -0.638 31.186 31.823 0.002 0.000 0.954 71 V HN 0.560 nan 8.190 nan 0.000 0.444 72 A N 1.545 124.374 122.820 0.015 0.000 2.316 72 A HA 0.740 5.063 4.320 0.004 0.000 0.284 72 A C 0.681 178.277 177.584 0.019 0.000 1.115 72 A CA 0.409 52.457 52.037 0.019 0.000 0.812 72 A CB 0.612 19.630 19.000 0.029 0.000 1.064 72 A HN 0.981 nan 8.150 nan 0.000 0.489 73 S N 1.250 116.960 115.700 0.016 0.000 2.585 73 S HA 0.231 4.704 4.470 0.004 0.000 0.273 73 S C 1.037 175.659 174.600 0.037 0.000 1.339 73 S CA -0.144 58.065 58.200 0.016 0.000 1.028 73 S CB 0.955 64.161 63.200 0.010 0.000 0.906 73 S HN 0.755 nan 8.310 nan 0.000 0.528 74 V N 2.344 122.287 119.914 0.048 0.000 2.469 74 V HA -0.171 3.951 4.120 0.004 0.000 0.251 74 V C 2.678 178.810 176.094 0.065 0.000 1.064 74 V CA 2.281 64.631 62.300 0.084 0.000 1.066 74 V CB -1.065 30.826 31.823 0.113 0.000 0.667 74 V HN 1.019 nan 8.190 nan 0.000 0.461 75 K N 0.008 120.433 120.400 0.042 0.000 2.002 75 K HA -0.215 4.107 4.320 0.004 0.000 0.209 75 K C 1.878 178.495 176.600 0.027 0.000 1.048 75 K CA 1.953 58.258 56.287 0.031 0.000 0.930 75 K CB -0.196 32.315 32.500 0.018 0.000 0.714 75 K HN 0.437 nan 8.250 nan 0.000 0.438 76 D N 0.654 121.068 120.400 0.023 0.000 2.117 76 D HA -0.144 4.498 4.640 0.004 0.000 0.198 76 D C 1.934 178.247 176.300 0.022 0.000 0.982 76 D CA 0.720 54.729 54.000 0.015 0.000 0.828 76 D CB -0.121 40.686 40.800 0.012 0.000 0.967 76 D HN 0.105 nan 8.370 nan 0.000 0.464 77 L N 1.203 122.451 121.223 0.043 0.000 2.017 77 L HA -0.093 4.249 4.340 0.004 0.000 0.208 77 L C 2.451 179.359 176.870 0.063 0.000 1.073 77 L CA 1.317 56.193 54.840 0.060 0.000 0.745 77 L CB -1.348 40.761 42.059 0.083 0.000 0.894 77 L HN -0.050 nan 8.230 nan 0.000 0.432 78 A N -0.541 122.322 122.820 0.072 0.000 1.908 78 A HA -0.290 4.033 4.320 0.004 0.000 0.218 78 A C 2.193 179.816 177.584 0.066 0.000 1.181 78 A CA 1.998 54.091 52.037 0.094 0.000 0.627 78 A CB -0.878 18.177 19.000 0.091 0.000 0.818 78 A HN 0.549 nan 8.150 nan 0.000 0.445 79 N N -0.199 118.517 118.700 0.026 0.000 2.069 79 N HA -0.183 4.559 4.740 0.004 0.000 0.191 79 N C 1.740 177.216 175.510 -0.058 0.000 1.031 79 N CA 1.920 54.965 53.050 -0.008 0.000 0.852 79 N CB -0.265 38.211 38.487 -0.018 0.000 1.018 79 N HN 0.539 nan 8.380 nan 0.000 0.423 80 E N -0.270 119.885 120.200 -0.075 0.000 2.085 80 E HA -0.194 4.158 4.350 0.004 0.000 0.194 80 E C 1.870 178.320 176.600 -0.249 0.000 0.994 80 E CA 1.175 57.450 56.400 -0.207 0.000 0.801 80 E CB -0.308 29.334 29.700 -0.096 0.000 0.743 80 E HN 0.541 nan 8.360 nan 0.000 0.453 81 A N 0.912 123.725 122.820 -0.013 0.000 1.877 81 A HA -0.170 4.152 4.320 0.004 0.000 0.216 81 A C 2.421 180.033 177.584 0.048 0.000 1.186 81 A CA 1.796 53.873 52.037 0.065 0.000 0.620 81 A CB -0.548 18.460 19.000 0.013 0.000 0.822 81 A HN 0.142 nan 8.150 nan 0.000 0.443 82 S N -0.726 115.022 115.700 0.081 0.000 2.399 82 S HA -0.155 4.318 4.470 0.004 0.000 0.231 82 S C 1.960 176.565 174.600 0.008 0.000 1.022 82 S CA 1.600 59.861 58.200 0.101 0.000 0.983 82 S CB -0.202 63.044 63.200 0.077 0.000 0.803 82 S HN 0.654 nan 8.310 nan 0.000 0.480 83 K N 0.008 120.350 120.400 -0.098 0.000 2.001 83 K HA -0.105 4.217 4.320 0.004 0.000 0.208 83 K C 1.718 178.245 176.600 -0.121 0.000 1.048 83 K CA 1.304 57.492 56.287 -0.166 0.000 0.932 83 K CB -0.265 32.040 32.500 -0.324 0.000 0.715 83 K HN 0.282 nan 8.250 nan 0.000 0.437 84 Y N 1.455 121.737 120.300 -0.029 0.000 2.256 84 Y HA -0.193 4.359 4.550 0.004 0.000 0.288 84 Y C 2.309 178.165 175.900 -0.073 0.000 1.155 84 Y CA 1.528 59.591 58.100 -0.061 0.000 1.203 84 Y CB -0.529 37.882 38.460 -0.081 0.000 0.980 84 Y HN 0.350 nan 8.280 nan 0.000 0.530 85 E N 0.346 120.606 120.200 0.099 0.000 2.077 85 E HA -0.182 4.170 4.350 0.004 0.000 0.193 85 E C 2.102 178.730 176.600 0.046 0.000 0.989 85 E CA 1.347 57.783 56.400 0.061 0.000 0.800 85 E CB -0.327 29.437 29.700 0.107 0.000 0.746 85 E HN 0.459 nan 8.360 nan 0.000 0.452 86 I N 0.846 121.440 120.570 0.039 0.000 2.208 86 I HA -0.300 3.872 4.170 0.004 0.000 0.245 86 I C 2.358 178.493 176.117 0.029 0.000 1.097 86 I CA 0.994 62.312 61.300 0.029 0.000 1.363 86 I CB -0.213 37.795 38.000 0.013 0.000 1.051 86 I HN 0.245 nan 8.210 nan 0.000 0.413 87 I N 0.448 121.036 120.570 0.030 0.000 2.142 87 I HA -0.321 3.851 4.170 0.004 0.000 0.240 87 I C 2.453 178.583 176.117 0.022 0.000 1.078 87 I CA 1.572 62.890 61.300 0.030 0.000 1.343 87 I CB -0.313 37.715 38.000 0.046 0.000 1.046 87 I HN 0.194 nan 8.210 nan 0.000 0.405 88 L N -0.008 121.199 121.223 -0.027 0.000 2.083 88 L HA -0.248 4.094 4.340 0.004 0.000 0.209 88 L C 2.590 179.514 176.870 0.089 0.000 1.083 88 L CA 1.315 56.115 54.840 -0.068 0.000 0.752 88 L CB -0.666 41.261 42.059 -0.220 0.000 0.899 88 L HN 0.337 nan 8.230 nan 0.000 0.433 89 Q N 0.186 120.023 119.800 0.062 0.000 2.234 89 Q HA -0.231 4.111 4.340 0.004 0.000 0.206 89 Q C 2.040 178.087 176.000 0.078 0.000 0.980 89 Q CA 1.307 57.154 55.803 0.073 0.000 0.869 89 Q CB -0.083 28.687 28.738 0.053 0.000 0.912 89 Q HN 0.511 nan 8.270 nan 0.000 0.436 90 K N -0.218 120.229 120.400 0.077 0.000 2.283 90 K HA 0.016 4.338 4.320 0.004 0.000 0.202 90 K C 0.747 177.391 176.600 0.074 0.000 1.048 90 K CA 0.578 56.904 56.287 0.065 0.000 0.948 90 K CB 0.095 32.627 32.500 0.054 0.000 0.742 90 K HN 0.276 nan 8.250 nan 0.000 0.458 91 G N 0.603 109.481 108.800 0.130 0.000 2.662 91 G HA2 -0.215 3.748 3.960 0.004 0.000 0.686 91 G HA3 -0.215 3.748 3.960 0.004 0.000 0.686 91 G C 0.392 175.272 174.900 -0.034 0.000 1.271 91 G CA -0.591 44.550 45.100 0.068 0.000 0.816 91 G HN 0.047 nan 8.290 nan 0.000 0.608 92 I N 0.539 120.880 120.570 -0.382 0.000 2.127 92 I HA -0.224 3.948 4.170 0.004 0.000 0.241 92 I C 2.657 178.579 176.117 -0.324 0.000 1.075 92 I CA 1.730 62.649 61.300 -0.636 0.000 1.334 92 I CB -0.328 37.020 38.000 -1.086 0.000 1.040 92 I HN 0.579 nan 8.210 nan 0.000 0.405 93 N N 0.396 118.979 118.700 -0.194 0.000 2.120 93 N HA -0.228 4.514 4.740 0.004 0.000 0.188 93 N C 1.858 177.340 175.510 -0.045 0.000 1.024 93 N CA 1.179 54.185 53.050 -0.073 0.000 0.852 93 N CB -0.421 38.078 38.487 0.019 0.000 1.003 93 N HN 0.411 nan 8.380 nan 0.000 0.424 94 Q N 1.158 120.944 119.800 -0.024 0.000 2.079 94 Q HA -0.034 4.308 4.340 0.004 0.000 0.200 94 Q C 1.956 177.957 176.000 0.000 0.000 0.974 94 Q CA 0.982 56.784 55.803 -0.003 0.000 0.840 94 Q CB -0.052 28.694 28.738 0.013 0.000 0.898 94 Q HN 0.149 nan 8.270 nan 0.000 0.430 95 V N -0.265 119.659 119.914 0.018 0.000 2.427 95 V HA 0.010 4.133 4.120 0.004 0.000 0.248 95 V C 1.124 177.216 176.094 -0.003 0.000 1.051 95 V CA 1.232 63.556 62.300 0.040 0.000 1.048 95 V CB -0.742 31.167 31.823 0.144 0.000 0.666 95 V HN 0.569 nan 8.190 nan 0.000 0.456 96 G N -0.554 108.215 108.800 -0.051 0.000 3.233 96 G HA2 -0.080 3.883 3.960 0.004 0.000 0.686 96 G HA3 -0.080 3.883 3.960 0.004 0.000 0.686 96 G C -0.255 174.561 174.900 -0.140 0.000 1.153 96 G CA -0.165 44.876 45.100 -0.099 0.000 0.853 96 G HN 0.154 nan 8.290 nan 0.000 0.582 97 L N 2.007 123.087 121.223 -0.238 0.000 1.990 97 L HA -0.012 4.330 4.340 0.004 0.000 0.213 97 L C 2.713 179.434 176.870 -0.249 0.000 1.072 97 L CA 3.139 57.799 54.840 -0.299 0.000 0.755 97 L CB -0.483 41.374 42.059 -0.336 0.000 0.889 97 L HN 0.739 nan 8.230 nan 0.000 0.432 98 K N -1.214 118.920 120.400 -0.443 0.000 2.097 98 K HA -0.188 4.135 4.320 0.004 0.000 0.206 98 K C 2.068 178.626 176.600 -0.070 0.000 1.049 98 K CA 1.543 57.547 56.287 -0.472 0.000 0.933 98 K CB -0.138 31.874 32.500 -0.813 0.000 0.717 98 K HN 0.354 nan 8.250 nan 0.000 0.442 99 Q N -0.461 119.294 119.800 -0.075 0.000 2.167 99 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 99 Q C 1.695 177.704 176.000 0.015 0.000 0.970 99 Q CA 1.269 57.065 55.803 -0.012 0.000 0.855 99 Q CB -0.314 28.414 28.738 -0.018 0.000 0.911 99 Q HN 0.388 nan 8.270 nan 0.000 0.438 100 Y N 0.983 121.210 120.300 -0.122 0.000 2.133 100 Y HA -0.259 4.293 4.550 0.004 0.000 0.287 100 Y C 2.439 178.233 175.900 -0.177 0.000 1.134 100 Y CA 2.044 60.057 58.100 -0.145 0.000 1.133 100 Y CB -0.348 37.997 38.460 -0.192 0.000 0.987 100 Y HN 0.307 nan 8.280 nan 0.000 0.502 101 T N -1.888 112.704 114.554 0.064 0.000 2.833 101 T HA -0.252 4.100 4.350 0.004 0.000 0.269 101 T C 1.731 176.267 174.700 -0.273 0.000 1.054 101 T CA 1.473 63.472 62.100 -0.168 0.000 1.135 101 T CB -0.487 68.369 68.868 -0.020 0.000 0.869 101 T HN 0.316 nan 8.240 nan 0.000 0.466 102 Q N 1.176 120.944 119.800 -0.053 0.000 2.124 102 Q HA 0.005 4.347 4.340 0.004 0.000 0.202 102 Q C 2.200 178.137 176.000 -0.106 0.000 0.977 102 Q CA 1.392 57.203 55.803 0.012 0.000 0.850 102 Q CB -0.887 27.903 28.738 0.087 0.000 0.901 102 Q HN 0.513 nan 8.270 nan 0.000 0.429 103 V N -0.574 119.216 119.914 -0.206 0.000 2.358 103 V HA -0.202 3.920 4.120 0.004 0.000 0.246 103 V C 2.268 178.139 176.094 -0.371 0.000 1.047 103 V CA 1.488 63.581 62.300 -0.345 0.000 1.035 103 V CB -0.542 31.089 31.823 -0.319 0.000 0.658 103 V HN 0.225 nan 8.190 nan 0.000 0.452 104 V N -0.206 119.512 119.914 -0.328 0.000 2.343 104 V HA -0.320 3.803 4.120 0.004 0.000 0.247 104 V C 2.240 178.284 176.094 -0.084 0.000 1.051 104 V CA 2.335 64.496 62.300 -0.233 0.000 1.036 104 V CB -1.012 30.674 31.823 -0.229 0.000 0.654 104 V HN 0.656 nan 8.190 nan 0.000 0.451 105 H N -0.166 118.873 119.070 -0.053 0.000 2.387 105 H HA -0.157 4.401 4.556 0.004 0.000 0.299 105 H C 2.438 177.696 175.328 -0.117 0.000 1.099 105 H CA 1.456 57.475 56.048 -0.049 0.000 1.315 105 H CB 0.069 29.819 29.762 -0.019 0.000 1.380 105 H HN 0.376 nan 8.280 nan 0.000 0.513 106 K N 0.436 120.783 120.400 -0.088 0.000 2.097 106 K HA -0.112 4.210 4.320 0.004 0.000 0.206 106 K C 2.085 178.572 176.600 -0.187 0.000 1.049 106 K CA 0.904 57.066 56.287 -0.210 0.000 0.933 106 K CB 0.040 32.226 32.500 -0.524 0.000 0.717 106 K HN 0.238 nan 8.250 nan 0.000 0.442 107 L N 0.631 121.726 121.223 -0.214 0.000 2.056 107 L HA -0.188 4.154 4.340 0.004 0.000 0.207 107 L C 2.205 179.044 176.870 -0.052 0.000 1.078 107 L CA 1.013 55.780 54.840 -0.121 0.000 0.749 107 L CB -0.395 41.584 42.059 -0.134 0.000 0.901 107 L HN 0.162 nan 8.230 nan 0.000 0.433 108 D N 0.191 120.574 120.400 -0.028 0.000 2.097 108 D HA -0.198 4.444 4.640 0.004 0.000 0.195 108 D C 1.753 178.048 176.300 -0.008 0.000 0.989 108 D CA 1.260 55.260 54.000 0.000 0.000 0.827 108 D CB 0.017 40.842 40.800 0.042 0.000 0.966 108 D HN 0.207 nan 8.370 nan 0.000 0.456 109 D N -0.411 119.981 120.400 -0.014 0.000 2.178 109 D HA -0.129 4.513 4.640 0.004 0.000 0.202 109 D C 2.041 178.342 176.300 0.002 0.000 0.974 109 D CA 0.400 54.391 54.000 -0.015 0.000 0.841 109 D CB -0.319 40.466 40.800 -0.024 0.000 0.953 109 D HN 0.330 nan 8.370 nan 0.000 0.478 110 M N 0.122 119.725 119.600 0.005 0.000 2.099 110 M HA -0.148 4.334 4.480 0.004 0.000 0.262 110 M C 2.006 178.328 176.300 0.037 0.000 1.067 110 M CA 1.052 56.371 55.300 0.032 0.000 1.124 110 M CB 0.010 32.638 32.600 0.047 0.000 1.353 110 M HN 0.025 nan 8.290 nan 0.000 0.410 111 L N 0.861 122.095 121.223 0.019 0.000 2.042 111 L HA -0.203 4.139 4.340 0.004 0.000 0.210 111 L C 2.118 179.007 176.870 0.032 0.000 1.076 111 L CA 2.125 56.976 54.840 0.018 0.000 0.749 111 L CB -0.845 41.212 42.059 -0.004 0.000 0.893 111 L HN 0.346 nan 8.230 nan 0.000 0.432 112 E N -0.254 119.960 120.200 0.022 0.000 2.072 112 E HA -0.182 4.170 4.350 0.004 0.000 0.191 112 E C 1.826 178.451 176.600 0.040 0.000 0.985 112 E CA 1.334 57.749 56.400 0.025 0.000 0.801 112 E CB -0.270 29.433 29.700 0.006 0.000 0.750 112 E HN 0.535 nan 8.360 nan 0.000 0.452 113 D N -0.240 120.184 120.400 0.040 0.000 2.263 113 D HA -0.120 4.522 4.640 0.004 0.000 0.208 113 D C 1.777 178.120 176.300 0.072 0.000 0.971 113 D CA 1.132 55.160 54.000 0.046 0.000 0.867 113 D CB -0.073 40.751 40.800 0.039 0.000 0.929 113 D HN 0.533 nan 8.370 nan 0.000 0.492 114 I N -3.184 117.453 120.570 0.111 0.000 4.057 114 I HA 0.143 4.315 4.170 0.004 0.000 0.334 114 I C 1.608 177.894 176.117 0.282 0.000 1.308 114 I CA -0.049 61.364 61.300 0.189 0.000 1.125 114 I CB 0.180 38.339 38.000 0.265 0.000 1.034 114 I HN -0.230 nan 8.210 nan 0.000 0.401 115 Q N 1.947 121.866 119.800 0.199 0.000 2.178 115 Q HA 0.093 4.435 4.340 0.004 0.000 0.195 115 Q C 1.191 177.276 176.000 0.143 0.000 0.960 115 Q CA 0.778 56.707 55.803 0.209 0.000 0.843 115 Q CB 0.083 28.886 28.738 0.109 0.000 0.927 115 Q HN 0.670 nan 8.270 nan 0.000 0.487 116 S N 0.327 116.080 115.700 0.087 0.000 2.605 116 S HA -0.156 4.316 4.470 0.004 0.000 0.309 116 S C 1.251 175.881 174.600 0.050 0.000 1.257 116 S CA 0.236 58.469 58.200 0.055 0.000 1.033 116 S CB 0.496 63.718 63.200 0.037 0.000 0.742 116 S HN 0.444 nan 8.310 nan 0.000 0.487 117 G N 2.077 110.898 108.800 0.035 0.000 2.442 117 G HA2 -0.095 3.867 3.960 0.004 0.000 0.219 117 G HA3 -0.095 3.867 3.960 0.004 0.000 0.219 117 G C 1.692 176.601 174.900 0.015 0.000 1.141 117 G CA 1.407 46.522 45.100 0.026 0.000 0.763 117 G HN 1.268 nan 8.290 nan 0.000 0.554 118 Q N 0.335 120.143 119.800 0.013 0.000 2.045 118 Q HA 0.286 4.628 4.340 0.004 0.000 0.206 118 Q C 1.975 177.975 176.000 -0.000 0.000 0.991 118 Q CA 1.728 57.534 55.803 0.005 0.000 0.851 118 Q CB -1.053 27.689 28.738 0.006 0.000 0.911 118 Q HN 1.066 nan 8.270 nan 0.000 0.418 119 A N 1.182 124.006 122.820 0.006 0.000 2.477 119 A HA 0.442 4.764 4.320 0.004 0.000 0.246 119 A C 0.244 177.811 177.584 -0.029 0.000 1.078 119 A CA 0.187 52.219 52.037 -0.007 0.000 0.770 119 A CB 0.251 19.262 19.000 0.018 0.000 1.011 119 A HN 0.568 nan 8.150 nan 0.000 0.494 120 N N 2.298 120.957 118.700 -0.069 0.000 2.723 120 N HA 0.127 4.869 4.740 0.004 0.000 0.290 120 N C -0.754 174.653 175.510 -0.172 0.000 1.882 120 N CA -0.187 52.809 53.050 -0.091 0.000 0.851 120 N CB 0.282 38.735 38.487 -0.056 0.000 1.234 120 N HN 0.697 nan 8.380 nan 0.000 0.491 121 R N 0.467 120.774 120.500 -0.321 0.000 2.539 121 R HA 0.186 4.528 4.340 0.004 0.000 0.275 121 R C 0.189 176.176 176.300 -0.522 0.000 1.077 121 R CA -0.463 55.326 56.100 -0.518 0.000 1.097 121 R CB 0.967 30.713 30.300 -0.923 0.000 1.018 121 R HN 0.247 nan 8.270 nan 0.000 0.483 122 E N 2.288 122.269 120.200 -0.365 0.000 2.415 122 E HA -0.056 4.297 4.350 0.004 0.000 0.262 122 E C -0.212 176.276 176.600 -0.186 0.000 1.038 122 E CA 0.326 56.598 56.400 -0.213 0.000 0.921 122 E CB 0.457 30.076 29.700 -0.134 0.000 0.950 122 E HN 0.340 nan 8.360 nan 0.000 0.438 123 E N 2.591 122.778 120.200 -0.022 0.000 1.856 123 E HA 0.091 4.443 4.350 0.004 0.000 0.263 123 E C -0.295 176.239 176.600 -0.110 0.000 1.137 123 E CA -0.290 56.177 56.400 0.112 0.000 1.007 123 E CB -0.438 29.423 29.700 0.268 0.000 1.117 123 E HN 0.368 nan 8.360 nan 0.000 0.438 124 N N -1.479 117.031 118.700 -0.317 0.000 2.469 124 N HA 0.109 4.852 4.740 0.004 0.000 0.286 124 N C 0.757 176.016 175.510 -0.420 0.000 1.275 124 N CA -0.616 52.275 53.050 -0.265 0.000 0.790 124 N CB 0.535 38.961 38.487 -0.103 0.000 1.446 124 N HN -0.051 nan 8.380 nan 0.000 0.501 125 S N -1.134 114.476 115.700 -0.151 0.000 2.400 125 S HA -0.289 4.184 4.470 0.004 0.000 0.232 125 S C 1.347 175.937 174.600 -0.016 0.000 1.025 125 S CA 1.424 59.603 58.200 -0.036 0.000 0.993 125 S CB -0.649 62.564 63.200 0.022 0.000 0.808 125 S HN 0.743 nan 8.310 nan 0.000 0.478 126 E N 0.213 120.405 120.200 -0.012 0.000 2.058 126 E HA -0.199 4.154 4.350 0.004 0.000 0.194 126 E C 1.842 178.502 176.600 0.099 0.000 0.997 126 E CA 1.447 57.870 56.400 0.038 0.000 0.801 126 E CB -0.319 29.402 29.700 0.035 0.000 0.746 126 E HN 0.604 nan 8.360 nan 0.000 0.450 127 F N 1.088 120.976 119.950 -0.103 0.000 2.146 127 F HA -0.093 4.436 4.527 0.004 0.000 0.298 127 F C 1.944 177.774 175.800 0.050 0.000 1.096 127 F CA 2.024 59.995 58.000 -0.049 0.000 1.275 127 F CB -0.529 38.413 39.000 -0.097 0.000 1.008 127 F HN 0.130 nan 8.300 nan 0.000 0.480 128 H N -1.172 117.877 119.070 -0.036 0.000 2.387 128 H HA -0.031 4.527 4.556 0.004 0.000 0.299 128 H C 2.481 177.743 175.328 -0.109 0.000 1.090 128 H CA 0.528 56.483 56.048 -0.155 0.000 1.332 128 H CB -0.595 29.146 29.762 -0.035 0.000 1.386 128 H HN 0.433 nan 8.280 nan 0.000 0.516 129 G N 0.973 109.819 108.800 0.076 0.000 2.421 129 G HA2 -0.251 3.711 3.960 0.004 0.000 0.216 129 G HA3 -0.251 3.711 3.960 0.004 0.000 0.216 129 G C 1.688 176.622 174.900 0.057 0.000 1.171 129 G CA 0.721 45.852 45.100 0.052 0.000 0.775 129 G HN 0.388 nan 8.290 nan 0.000 0.543 130 I N 0.224 120.824 120.570 0.049 0.000 2.394 130 I HA -0.053 4.119 4.170 0.004 0.000 0.251 130 I C 2.620 178.739 176.117 0.003 0.000 1.136 130 I CA 0.575 61.922 61.300 0.078 0.000 1.425 130 I CB 0.010 38.065 38.000 0.092 0.000 1.079 130 I HN 0.148 nan 8.210 nan 0.000 0.425 131 L N 0.002 121.147 121.223 -0.131 0.000 2.012 131 L HA -0.245 4.097 4.340 0.004 0.000 0.210 131 L C 2.493 179.323 176.870 -0.066 0.000 1.073 131 L CA 2.017 56.752 54.840 -0.175 0.000 0.748 131 L CB -1.013 40.840 42.059 -0.343 0.000 0.891 131 L HN 0.236 nan 8.230 nan 0.000 0.431 132 T N -2.435 112.104 114.554 -0.026 0.000 2.821 132 T HA -0.237 4.116 4.350 0.004 0.000 0.267 132 T C 1.769 176.519 174.700 0.083 0.000 1.046 132 T CA 1.244 63.352 62.100 0.015 0.000 1.139 132 T CB -0.399 68.480 68.868 0.018 0.000 0.871 132 T HN 0.465 nan 8.240 nan 0.000 0.454 133 H N 0.316 119.376 119.070 -0.017 0.000 2.293 133 H HA -0.071 4.487 4.556 0.004 0.000 0.300 133 H C 2.093 177.424 175.328 0.004 0.000 1.082 133 H CA 0.922 56.970 56.048 -0.001 0.000 1.308 133 H CB -0.046 29.720 29.762 0.006 0.000 1.375 133 H HN 0.104 nan 8.280 nan 0.000 0.495 134 L N 1.486 122.663 121.223 -0.076 0.000 2.012 134 L HA -0.176 4.166 4.340 0.004 0.000 0.210 134 L C 2.422 179.253 176.870 -0.064 0.000 1.073 134 L CA 1.656 56.415 54.840 -0.136 0.000 0.748 134 L CB -1.025 40.988 42.059 -0.077 0.000 0.891 134 L HN 0.389 nan 8.230 nan 0.000 0.431 135 E N -1.155 119.030 120.200 -0.025 0.000 2.038 135 E HA -0.260 4.093 4.350 0.004 0.000 0.195 135 E C 2.184 178.791 176.600 0.012 0.000 1.000 135 E CA 1.276 57.672 56.400 -0.006 0.000 0.803 135 E CB -0.121 29.575 29.700 -0.007 0.000 0.750 135 E HN 0.475 nan 8.360 nan 0.000 0.448 136 Q N 0.213 120.032 119.800 0.030 0.000 2.119 136 Q HA -0.122 4.220 4.340 0.004 0.000 0.201 136 Q C 2.352 178.380 176.000 0.047 0.000 0.972 136 Q CA 0.713 56.546 55.803 0.049 0.000 0.847 136 Q CB -0.371 28.410 28.738 0.072 0.000 0.903 136 Q HN 0.230 nan 8.270 nan 0.000 0.433 137 L N 0.744 121.982 121.223 0.026 0.000 2.046 137 L HA -0.117 4.225 4.340 0.004 0.000 0.208 137 L C 2.068 178.930 176.870 -0.012 0.000 1.077 137 L CA 1.440 56.278 54.840 -0.003 0.000 0.747 137 L CB -0.621 41.371 42.059 -0.111 0.000 0.896 137 L HN 0.117 nan 8.230 nan 0.000 0.432 138 I N -0.620 119.939 120.570 -0.018 0.000 2.226 138 I HA -0.314 3.858 4.170 0.004 0.000 0.245 138 I C 2.568 178.716 176.117 0.053 0.000 1.100 138 I CA 1.484 62.786 61.300 0.004 0.000 1.374 138 I CB -0.394 37.614 38.000 0.014 0.000 1.057 138 I HN 0.304 nan 8.210 nan 0.000 0.413 139 K N 1.139 121.573 120.400 0.057 0.000 2.057 139 K HA -0.182 4.140 4.320 0.004 0.000 0.207 139 K C 2.328 178.979 176.600 0.085 0.000 1.049 139 K CA 1.413 57.747 56.287 0.078 0.000 0.931 139 K CB 0.002 32.537 32.500 0.058 0.000 0.714 139 K HN 0.222 nan 8.250 nan 0.000 0.440 140 R N -0.057 120.486 120.500 0.071 0.000 2.092 140 R HA -0.046 4.296 4.340 0.004 0.000 0.231 140 R C 2.451 178.813 176.300 0.104 0.000 1.119 140 R CA 1.530 57.677 56.100 0.079 0.000 0.970 140 R CB -0.196 30.147 30.300 0.071 0.000 0.864 140 R HN 0.145 nan 8.270 nan 0.000 0.440 141 S N 1.125 116.882 115.700 0.095 0.000 2.368 141 S HA -0.122 4.350 4.470 0.004 0.000 0.224 141 S C 1.680 176.384 174.600 0.174 0.000 1.029 141 S CA 1.180 59.468 58.200 0.146 0.000 0.988 141 S CB -0.078 63.120 63.200 -0.003 0.000 0.838 141 S HN 0.392 nan 8.310 nan 0.000 0.462 142 E N 1.309 121.599 120.200 0.149 0.000 2.150 142 E HA -0.025 4.328 4.350 0.004 0.000 0.193 142 E C 2.267 179.034 176.600 0.279 0.000 0.985 142 E CA 0.825 57.370 56.400 0.243 0.000 0.814 142 E CB -0.207 29.714 29.700 0.368 0.000 0.752 142 E HN 0.519 nan 8.360 nan 0.000 0.466 143 A N 1.143 124.068 122.820 0.176 0.000 1.930 143 A HA -0.178 4.144 4.320 0.004 0.000 0.217 143 A C 2.144 179.803 177.584 0.126 0.000 1.175 143 A CA 0.931 53.044 52.037 0.128 0.000 0.627 143 A CB -0.186 18.867 19.000 0.089 0.000 0.815 143 A HN 0.065 nan 8.150 nan 0.000 0.443 144 Q N -0.225 119.649 119.800 0.123 0.000 2.167 144 Q HA -0.042 4.300 4.340 0.004 0.000 0.202 144 Q C 2.010 178.058 176.000 0.080 0.000 0.970 144 Q CA 1.050 56.905 55.803 0.087 0.000 0.855 144 Q CB -0.337 28.442 28.738 0.067 0.000 0.911 144 Q HN 0.743 nan 8.270 nan 0.000 0.438 145 L N -0.252 121.034 121.223 0.105 0.000 2.093 145 L HA -0.162 4.180 4.340 0.004 0.000 0.208 145 L C 2.497 179.545 176.870 0.297 0.000 1.085 145 L CA 1.044 55.963 54.840 0.132 0.000 0.755 145 L CB -0.229 41.873 42.059 0.071 0.000 0.904 145 L HN 0.146 nan 8.230 nan 0.000 0.435 146 R N -0.787 119.869 120.500 0.259 0.000 2.073 146 R HA -0.090 4.252 4.340 0.004 0.000 0.229 146 R C 2.249 178.681 176.300 0.220 0.000 1.120 146 R CA 0.983 57.194 56.100 0.186 0.000 0.967 146 R CB -0.540 29.771 30.300 0.019 0.000 0.862 146 R HN 0.153 nan 8.270 nan 0.000 0.436 147 V N 0.608 120.620 119.914 0.165 0.000 2.287 147 V HA -0.306 3.816 4.120 0.004 0.000 0.248 147 V C 2.007 178.189 176.094 0.148 0.000 1.053 147 V CA 1.858 64.235 62.300 0.129 0.000 1.027 147 V CB -0.607 31.277 31.823 0.101 0.000 0.646 147 V HN 0.272 nan 8.190 nan 0.000 0.447 148 Y N -0.370 119.963 120.300 0.054 0.000 2.128 148 Y HA -0.293 4.260 4.550 0.004 0.000 0.284 148 Y C 2.247 178.191 175.900 0.074 0.000 1.154 148 Y CA 1.998 60.114 58.100 0.027 0.000 1.149 148 Y CB -0.448 38.001 38.460 -0.019 0.000 0.976 148 Y HN 0.271 nan 8.280 nan 0.000 0.505 149 F N 0.201 120.227 119.950 0.128 0.000 2.069 149 F HA -0.268 4.261 4.527 0.003 0.000 0.298 149 F C 2.155 177.929 175.800 -0.043 0.000 1.113 149 F CA 1.949 59.979 58.000 0.050 0.000 1.214 149 F CB -0.689 38.378 39.000 0.112 0.000 0.978 149 F HN 0.010 nan 8.300 nan 0.000 0.474 150 I N -0.822 119.807 120.570 0.098 0.000 2.208 150 I HA -0.341 3.831 4.170 0.004 0.000 0.245 150 I C 2.723 178.769 176.117 -0.118 0.000 1.097 150 I CA 1.561 62.844 61.300 -0.027 0.000 1.363 150 I CB -0.779 37.256 38.000 0.058 0.000 1.051 150 I HN 0.223 nan 8.210 nan 0.000 0.413 151 S N 1.080 116.710 115.700 -0.118 0.000 2.359 151 S HA -0.171 4.301 4.470 0.004 0.000 0.224 151 S C 2.055 176.524 174.600 -0.219 0.000 1.035 151 S CA 1.410 59.515 58.200 -0.159 0.000 1.018 151 S CB -0.291 62.792 63.200 -0.194 0.000 0.876 151 S HN 0.322 nan 8.310 nan 0.000 0.448 152 I N 1.193 121.563 120.570 -0.334 0.000 2.226 152 I HA -0.177 3.995 4.170 0.004 0.000 0.245 152 I C 2.178 178.125 176.117 -0.283 0.000 1.100 152 I CA 1.057 62.152 61.300 -0.341 0.000 1.374 152 I CB -0.332 37.407 38.000 -0.435 0.000 1.057 152 I HN 0.312 nan 8.210 nan 0.000 0.413 153 L N 0.373 121.372 121.223 -0.374 0.000 2.131 153 L HA -0.205 4.137 4.340 0.004 0.000 0.210 153 L C 1.589 178.494 176.870 0.058 0.000 1.092 153 L CA 1.163 55.859 54.840 -0.241 0.000 0.759 153 L CB -0.529 41.338 42.059 -0.321 0.000 0.903 153 L HN 0.353 nan 8.230 nan 0.000 0.435 154 N N -0.665 118.027 118.700 -0.014 0.000 2.314 154 N HA -0.021 4.721 4.740 0.004 0.000 0.200 154 N C 1.772 177.301 175.510 0.032 0.000 1.135 154 N CA 0.715 53.779 53.050 0.023 0.000 0.835 154 N CB 0.360 38.844 38.487 -0.006 0.000 0.989 154 N HN 0.316 nan 8.380 nan 0.000 0.478 155 S N 0.058 115.789 115.700 0.052 0.000 2.419 155 S HA 0.001 4.474 4.470 0.004 0.000 0.233 155 S C 0.981 175.599 174.600 0.030 0.000 1.016 155 S CA 0.372 58.591 58.200 0.031 0.000 0.974 155 S CB -0.127 63.097 63.200 0.039 0.000 0.786 155 S HN 0.182 nan 8.310 nan 0.000 0.492 156 I N 2.814 123.410 120.570 0.044 0.000 2.352 156 I HA 0.244 4.416 4.170 0.004 0.000 0.290 156 I C 0.050 176.200 176.117 0.056 0.000 1.036 156 I CA -0.514 60.783 61.300 -0.005 0.000 1.336 156 I CB 0.658 38.593 38.000 -0.108 0.000 1.407 156 I HN 0.029 nan 8.210 nan 0.000 0.497 157 K N 6.949 127.392 120.400 0.072 0.000 2.095 157 K HA 0.502 4.825 4.320 0.004 0.000 0.252 157 K C -2.340 174.368 176.600 0.181 0.000 0.977 157 K CA -2.165 54.181 56.287 0.098 0.000 0.900 157 K CB 0.337 32.881 32.500 0.073 0.000 1.060 157 K HN 0.175 nan 8.250 nan 0.000 0.449 158 P HA 0.049 nan 4.420 nan 0.000 0.266 158 P C -0.800 176.572 177.300 0.120 0.000 1.195 158 P CA 0.219 63.380 63.100 0.102 0.000 0.768 158 P CB 0.187 31.967 31.700 0.134 0.000 0.838 159 F N -0.892 118.958 119.950 -0.168 0.000 2.662 159 F HA 0.530 5.059 4.527 0.004 0.000 0.312 159 F C -1.001 174.306 175.800 -0.822 0.000 1.113 159 F CA -1.478 56.265 58.000 -0.429 0.000 0.951 159 F CB 0.967 39.793 39.000 -0.289 0.000 1.344 159 F HN 0.026 nan 8.300 nan 0.000 0.462 160 D N 2.491 122.393 120.400 -0.831 0.000 2.339 160 D HA 0.377 5.019 4.640 0.004 0.000 0.241 160 D C -1.960 174.193 176.300 -0.244 0.000 1.183 160 D CA -2.460 51.039 54.000 -0.835 0.000 0.859 160 D CB 1.652 42.088 40.800 -0.607 0.000 1.067 160 D HN 0.237 nan 8.370 nan 0.000 0.484 161 P HA -0.160 nan 4.420 nan 0.000 0.218 161 P C 1.191 178.510 177.300 0.031 0.000 1.149 161 P CA 0.886 63.894 63.100 -0.153 0.000 0.817 161 P CB 0.308 31.838 31.700 -0.284 0.000 0.785 162 Q N 0.291 120.099 119.800 0.014 0.000 2.173 162 Q HA -0.195 4.148 4.340 0.004 0.000 0.208 162 Q C 1.871 177.901 176.000 0.049 0.000 0.989 162 Q CA 1.808 57.644 55.803 0.055 0.000 0.872 162 Q CB -1.312 27.465 28.738 0.064 0.000 0.909 162 Q HN 0.226 nan 8.270 nan 0.000 0.420 163 I N -0.022 120.562 120.570 0.024 0.000 2.179 163 I HA -0.287 3.885 4.170 0.004 0.000 0.242 163 I C 1.634 177.771 176.117 0.034 0.000 1.088 163 I CA 1.475 62.786 61.300 0.019 0.000 1.357 163 I CB -0.444 37.552 38.000 -0.007 0.000 1.051 163 I HN 0.259 nan 8.210 nan 0.000 0.409 164 N N 1.118 119.857 118.700 0.065 0.000 2.166 164 N HA -0.122 4.620 4.740 0.004 0.000 0.186 164 N C 1.851 177.422 175.510 0.101 0.000 1.019 164 N CA 1.253 54.363 53.050 0.099 0.000 0.856 164 N CB -0.241 38.394 38.487 0.246 0.000 0.993 164 N HN 0.308 nan 8.380 nan 0.000 0.426 165 I N 0.093 120.736 120.570 0.122 0.000 2.142 165 I HA -0.267 3.905 4.170 0.004 0.000 0.240 165 I C 1.971 178.114 176.117 0.043 0.000 1.078 165 I CA 1.150 62.498 61.300 0.081 0.000 1.343 165 I CB -0.649 37.406 38.000 0.091 0.000 1.046 165 I HN 0.159 nan 8.210 nan 0.000 0.405 166 T N 0.796 115.376 114.554 0.043 0.000 2.622 166 T HA -0.240 4.112 4.350 0.004 0.000 0.266 166 T C 2.129 176.838 174.700 0.015 0.000 1.047 166 T CA 2.337 64.454 62.100 0.028 0.000 1.159 166 T CB -0.446 68.440 68.868 0.029 0.000 0.863 166 T HN 0.473 nan 8.240 nan 0.000 0.422 167 K N 0.595 121.002 120.400 0.012 0.000 2.525 167 K HA 0.418 4.740 4.320 0.004 0.000 0.192 167 K C 1.221 177.817 176.600 -0.008 0.000 1.029 167 K CA 1.608 57.895 56.287 -0.001 0.000 1.029 167 K CB -1.584 30.912 32.500 -0.007 0.000 0.814 167 K HN 0.718 nan 8.250 nan 0.000 0.503 168 K N -0.212 120.185 120.400 -0.005 0.000 3.096 168 K HA -0.167 4.155 4.320 0.004 0.000 0.266 168 K C 0.171 176.750 176.600 -0.034 0.000 1.043 168 K CA 1.771 58.046 56.287 -0.021 0.000 0.758 168 K CB -2.857 29.628 32.500 -0.025 0.000 1.260 168 K HN 0.733 nan 8.250 nan 0.000 0.481 169 M N -0.240 119.346 119.600 -0.024 0.000 2.436 169 M HA 0.442 4.925 4.480 0.004 0.000 0.331 169 M C -2.360 173.916 176.300 -0.041 0.000 1.135 169 M CA -2.200 53.076 55.300 -0.040 0.000 0.987 169 M CB 2.122 34.697 32.600 -0.041 0.000 1.687 169 M HN 0.017 nan 8.290 nan 0.000 0.445 170 P HA 0.122 nan 4.420 nan 0.000 0.271 170 P C -0.923 176.369 177.300 -0.014 0.000 1.218 170 P CA 0.098 63.121 63.100 -0.129 0.000 0.780 170 P CB 0.301 31.916 31.700 -0.140 0.000 0.901 171 F N 2.731 122.552 119.950 -0.215 0.000 2.545 171 F HA 0.101 4.630 4.527 0.003 0.000 0.348 171 F C -0.922 174.710 175.800 -0.280 0.000 1.163 171 F CA -1.866 55.954 58.000 -0.300 0.000 1.331 171 F CB -0.092 38.832 39.000 -0.127 0.000 1.138 171 F HN 0.201 nan 8.300 nan 0.000 0.602 172 P HA 0.004 nan 4.420 nan 0.000 0.269 172 P C -1.524 175.773 177.300 -0.005 0.000 1.209 172 P CA 0.251 63.251 63.100 -0.167 0.000 0.776 172 P CB 0.823 32.341 31.700 -0.303 0.000 0.876 173 Y N 1.356 121.542 120.300 -0.189 0.000 2.581 173 Y HA 0.380 4.932 4.550 0.003 0.000 0.345 173 Y C -0.330 175.440 175.900 -0.215 0.000 1.036 173 Y CA -1.235 56.736 58.100 -0.216 0.000 1.042 173 Y CB 1.311 39.719 38.460 -0.086 0.000 1.289 173 Y HN 0.284 nan 8.280 nan 0.000 0.471 174 Y N 2.430 122.430 120.300 -0.500 0.000 2.379 174 Y HA 0.170 4.722 4.550 0.003 0.000 0.337 174 Y C 0.731 176.518 175.900 -0.188 0.000 1.238 174 Y CA -0.180 57.716 58.100 -0.340 0.000 1.405 174 Y CB 0.463 38.672 38.460 -0.419 0.000 1.310 174 Y HN 0.495 nan 8.280 nan 0.000 0.569 175 E N 0.424 120.671 120.200 0.078 0.000 2.349 175 E HA 0.047 4.399 4.350 0.004 0.000 0.262 175 E C -0.418 176.216 176.600 0.056 0.000 1.088 175 E CA -0.602 55.837 56.400 0.066 0.000 0.899 175 E CB 0.812 30.537 29.700 0.042 0.000 1.044 175 E HN 0.581 nan 8.360 nan 0.000 0.420 176 D N 1.278 121.716 120.400 0.064 0.000 2.126 176 D HA -0.214 4.428 4.640 0.004 0.000 0.190 176 D C 1.856 178.174 176.300 0.030 0.000 1.001 176 D CA 1.803 55.837 54.000 0.056 0.000 0.841 176 D CB -0.188 40.644 40.800 0.053 0.000 0.949 176 D HN 0.500 nan 8.370 nan 0.000 0.446 177 Q N 0.075 119.886 119.800 0.020 0.000 2.135 177 Q HA -0.144 4.199 4.340 0.004 0.000 0.204 177 Q C 2.239 178.239 176.000 -0.001 0.000 0.981 177 Q CA 1.196 57.004 55.803 0.008 0.000 0.856 177 Q CB -0.099 28.640 28.738 0.003 0.000 0.902 177 Q HN 0.443 nan 8.270 nan 0.000 0.425 178 Q N -0.141 119.650 119.800 -0.015 0.000 2.119 178 Q HA -0.089 4.253 4.340 0.004 0.000 0.201 178 Q C 2.061 177.994 176.000 -0.111 0.000 0.972 178 Q CA 0.929 56.691 55.803 -0.070 0.000 0.847 178 Q CB -0.039 28.652 28.738 -0.078 0.000 0.903 178 Q HN 0.394 nan 8.270 nan 0.000 0.433 179 L N -0.262 120.915 121.223 -0.076 0.000 2.083 179 L HA -0.111 4.231 4.340 0.004 0.000 0.209 179 L C 2.382 179.249 176.870 -0.006 0.000 1.083 179 L CA 1.108 55.904 54.840 -0.074 0.000 0.752 179 L CB -0.725 41.326 42.059 -0.014 0.000 0.899 179 L HN 0.317 nan 8.230 nan 0.000 0.433 180 G N -0.386 108.430 108.800 0.027 0.000 2.418 180 G HA2 -0.225 3.737 3.960 0.004 0.000 0.217 180 G HA3 -0.225 3.737 3.960 0.004 0.000 0.217 180 G C 1.780 176.756 174.900 0.127 0.000 1.158 180 G CA 0.786 45.931 45.100 0.074 0.000 0.771 180 G HN 0.454 nan 8.290 nan 0.000 0.545 181 A N 0.545 123.421 122.820 0.093 0.000 1.898 181 A HA 0.128 4.450 4.320 0.004 0.000 0.216 181 A C 2.441 180.172 177.584 0.246 0.000 1.181 181 A CA 1.196 53.332 52.037 0.165 0.000 0.620 181 A CB -0.402 18.694 19.000 0.161 0.000 0.819 181 A HN 0.345 nan 8.150 nan 0.000 0.442 182 L N -0.486 120.816 121.223 0.132 0.000 2.046 182 L HA -0.172 4.170 4.340 0.004 0.000 0.208 182 L C 2.861 179.886 176.870 0.259 0.000 1.077 182 L CA 1.556 56.512 54.840 0.192 0.000 0.747 182 L CB -0.463 41.536 42.059 -0.101 0.000 0.896 182 L HN 0.323 nan 8.230 nan 0.000 0.432 183 S N -1.172 114.612 115.700 0.140 0.000 2.368 183 S HA -0.195 4.277 4.470 0.004 0.000 0.224 183 S C 1.593 176.296 174.600 0.172 0.000 1.029 183 S CA 0.933 59.186 58.200 0.089 0.000 0.988 183 S CB -0.368 62.863 63.200 0.053 0.000 0.838 183 S HN 0.523 nan 8.310 nan 0.000 0.462 184 W N 2.082 123.425 121.300 0.072 0.000 2.358 184 W HA -0.088 4.574 4.660 0.004 0.000 0.303 184 W C 1.592 178.175 176.519 0.107 0.000 1.208 184 W CA 1.069 58.461 57.345 0.079 0.000 1.274 184 W CB -0.354 29.138 29.460 0.053 0.000 1.138 184 W HN 0.271 nan 8.180 nan 0.000 0.515 185 I N 0.242 120.986 120.570 0.290 0.000 2.439 185 I HA -0.315 3.857 4.170 0.004 0.000 0.251 185 I C 2.542 178.744 176.117 0.142 0.000 1.139 185 I CA 0.713 62.127 61.300 0.190 0.000 1.438 185 I CB -0.638 37.556 38.000 0.324 0.000 1.085 185 I HN -0.100 nan 8.210 nan 0.000 0.427 186 L N 0.368 121.683 121.223 0.153 0.000 2.017 186 L HA -0.253 4.089 4.340 0.004 0.000 0.208 186 L C 2.223 179.269 176.870 0.294 0.000 1.073 186 L CA 1.454 56.417 54.840 0.206 0.000 0.745 186 L CB -0.592 41.580 42.059 0.187 0.000 0.894 186 L HN 0.278 nan 8.230 nan 0.000 0.432 187 D N -1.024 119.442 120.400 0.111 0.000 2.117 187 D HA -0.252 4.391 4.640 0.004 0.000 0.197 187 D C 1.861 178.116 176.300 -0.075 0.000 0.987 187 D CA 1.339 55.341 54.000 0.003 0.000 0.829 187 D CB -0.210 40.485 40.800 -0.175 0.000 0.961 187 D HN 0.331 nan 8.370 nan 0.000 0.460 188 Y N 0.569 120.697 120.300 -0.287 0.000 2.097 188 Y HA -0.271 4.281 4.550 0.004 0.000 0.282 188 Y C 2.157 177.884 175.900 -0.288 0.000 1.152 188 Y CA 1.684 59.568 58.100 -0.360 0.000 1.136 188 Y CB -0.644 37.486 38.460 -0.550 0.000 0.975 188 Y HN -0.119 nan 8.280 nan 0.000 0.498 189 F N -0.997 118.953 119.950 0.001 0.000 2.259 189 F HA -0.191 4.338 4.527 0.004 0.000 0.298 189 F C 2.571 178.256 175.800 -0.193 0.000 1.088 189 F CA 1.281 59.211 58.000 -0.117 0.000 1.358 189 F CB -0.400 38.540 39.000 -0.099 0.000 1.040 189 F HN 0.187 nan 8.300 nan 0.000 0.505 190 H N -0.637 118.471 119.070 0.064 0.000 2.421 190 H HA -0.062 4.496 4.556 0.003 0.000 0.298 190 H C 2.441 177.733 175.328 -0.061 0.000 1.087 190 H CA 1.359 57.420 56.048 0.022 0.000 1.330 190 H CB -0.656 29.129 29.762 0.039 0.000 1.388 190 H HN 0.333 nan 8.280 nan 0.000 0.526 191 G N 0.327 109.103 108.800 -0.041 0.000 2.534 191 G HA2 -0.162 3.800 3.960 0.004 0.000 0.217 191 G HA3 -0.162 3.800 3.960 0.004 0.000 0.217 191 G C 1.094 175.874 174.900 -0.200 0.000 1.128 191 G CA 0.136 45.146 45.100 -0.151 0.000 0.784 191 G HN 0.311 nan 8.290 nan 0.000 0.542 192 N N 0.654 119.223 118.700 -0.218 0.000 2.401 192 N HA 0.089 4.831 4.740 0.004 0.000 0.264 192 N C 0.811 176.289 175.510 -0.053 0.000 1.238 192 N CA 0.703 53.651 53.050 -0.170 0.000 0.889 192 N CB 0.636 38.970 38.487 -0.255 0.000 1.196 192 N HN 0.331 nan 8.380 nan 0.000 0.511 193 S N -0.314 115.364 115.700 -0.038 0.000 3.581 193 S HA -0.218 4.254 4.470 0.004 0.000 0.354 193 S C 0.229 174.822 174.600 -0.010 0.000 1.059 193 S CA 1.047 59.238 58.200 -0.015 0.000 1.060 193 S CB -2.032 61.159 63.200 -0.015 0.000 0.908 193 S HN 0.546 nan 8.310 nan 0.000 0.475 194 E N -0.644 119.551 120.200 -0.008 0.000 2.887 194 E HA 0.278 4.630 4.350 0.004 0.000 0.206 194 E C 1.816 178.324 176.600 -0.153 0.000 0.983 194 E CA 0.087 56.465 56.400 -0.036 0.000 1.141 194 E CB 0.181 29.915 29.700 0.056 0.000 1.061 194 E HN 0.564 nan 8.360 nan 0.000 0.468 195 G N 1.942 110.613 108.800 -0.216 0.000 2.476 195 G HA2 -0.357 3.605 3.960 0.004 0.000 0.218 195 G HA3 -0.357 3.605 3.960 0.004 0.000 0.218 195 G C 1.738 176.440 174.900 -0.330 0.000 1.164 195 G CA 1.551 46.310 45.100 -0.568 0.000 0.768 195 G HN 0.390 nan 8.290 nan 0.000 0.560 196 S N 0.355 115.987 115.700 -0.114 0.000 2.406 196 S HA 0.057 4.529 4.470 0.004 0.000 0.228 196 S C 2.328 176.887 174.600 -0.070 0.000 1.020 196 S CA 0.823 59.003 58.200 -0.033 0.000 0.965 196 S CB -0.298 62.907 63.200 0.010 0.000 0.798 196 S HN 0.367 nan 8.310 nan 0.000 0.488 197 I N 0.964 121.460 120.570 -0.123 0.000 2.099 197 I HA -0.148 4.024 4.170 0.004 0.000 0.239 197 I C 2.490 178.483 176.117 -0.207 0.000 1.066 197 I CA 1.472 62.678 61.300 -0.157 0.000 1.324 197 I CB -0.400 37.476 38.000 -0.207 0.000 1.037 197 I HN 0.295 nan 8.210 nan 0.000 0.401 198 I N 0.440 120.823 120.570 -0.312 0.000 2.493 198 I HA -0.273 3.899 4.170 0.004 0.000 0.254 198 I C 2.469 178.510 176.117 -0.127 0.000 1.160 198 I CA 1.505 62.588 61.300 -0.362 0.000 1.445 198 I CB -0.495 37.217 38.000 -0.480 0.000 1.086 198 I HN 0.246 nan 8.210 nan 0.000 0.433 199 Q N -0.060 119.711 119.800 -0.049 0.000 2.119 199 Q HA -0.212 4.130 4.340 0.004 0.000 0.201 199 Q C 1.634 177.683 176.000 0.081 0.000 0.972 199 Q CA 1.695 57.556 55.803 0.096 0.000 0.847 199 Q CB -0.022 28.792 28.738 0.127 0.000 0.903 199 Q HN 0.503 nan 8.270 nan 0.000 0.433 200 D N 0.282 120.699 120.400 0.028 0.000 2.144 200 D HA -0.120 4.522 4.640 0.004 0.000 0.200 200 D C 1.908 178.236 176.300 0.047 0.000 0.978 200 D CA 0.877 54.894 54.000 0.027 0.000 0.833 200 D CB -0.026 40.776 40.800 0.004 0.000 0.961 200 D HN 0.355 nan 8.370 nan 0.000 0.470 201 I N 0.684 121.284 120.570 0.050 0.000 2.179 201 I HA -0.253 3.920 4.170 0.004 0.000 0.242 201 I C 2.453 178.685 176.117 0.192 0.000 1.088 201 I CA 0.554 61.916 61.300 0.105 0.000 1.357 201 I CB -0.143 37.917 38.000 0.101 0.000 1.051 201 I HN 0.006 nan 8.210 nan 0.000 0.409 202 L N 0.491 121.890 121.223 0.293 0.000 2.017 202 L HA -0.158 4.184 4.340 0.004 0.000 0.208 202 L C 2.398 179.356 176.870 0.148 0.000 1.073 202 L CA 1.813 56.826 54.840 0.289 0.000 0.745 202 L CB -0.570 41.723 42.059 0.389 0.000 0.894 202 L HN -0.038 nan 8.230 nan 0.000 0.432 203 V N 0.511 120.497 119.914 0.119 0.000 2.255 203 V HA -0.255 3.867 4.120 0.004 0.000 0.247 203 V C 2.659 178.780 176.094 0.046 0.000 1.051 203 V CA 1.995 64.335 62.300 0.066 0.000 1.018 203 V CB -1.726 30.115 31.823 0.029 0.000 0.641 203 V HN 0.664 nan 8.190 nan 0.000 0.445 204 G N -0.431 108.396 108.800 0.045 0.000 2.491 204 G HA2 -0.259 3.703 3.960 0.004 0.000 0.218 204 G HA3 -0.259 3.703 3.960 0.004 0.000 0.218 204 G C 1.457 176.372 174.900 0.026 0.000 1.180 204 G CA 0.917 46.034 45.100 0.029 0.000 0.774 204 G HN 0.488 nan 8.290 nan 0.000 0.562 205 E N 0.513 120.736 120.200 0.038 0.000 2.058 205 E HA -0.101 4.251 4.350 0.004 0.000 0.194 205 E C 2.796 179.409 176.600 0.020 0.000 0.997 205 E CA 0.669 57.082 56.400 0.022 0.000 0.801 205 E CB -0.297 29.408 29.700 0.008 0.000 0.746 205 E HN 0.209 nan 8.360 nan 0.000 0.450 206 R N 0.611 121.132 120.500 0.035 0.000 2.081 206 R HA 0.005 4.348 4.340 0.004 0.000 0.235 206 R C 2.520 178.813 176.300 -0.012 0.000 1.131 206 R CA 0.861 56.984 56.100 0.038 0.000 0.960 206 R CB -1.019 29.324 30.300 0.071 0.000 0.856 206 R HN 0.084 nan 8.270 nan 0.000 0.436 207 S N 1.715 117.408 115.700 -0.012 0.000 2.359 207 S HA -0.194 4.279 4.470 0.004 0.000 0.222 207 S C 1.779 176.342 174.600 -0.062 0.000 1.038 207 S CA 2.089 60.266 58.200 -0.038 0.000 1.051 207 S CB -0.189 63.001 63.200 -0.017 0.000 0.944 207 S HN 0.487 nan 8.310 nan 0.000 0.433 208 K N 1.240 121.616 120.400 -0.039 0.000 2.283 208 K HA 0.069 4.391 4.320 0.004 0.000 0.202 208 K C 2.114 178.678 176.600 -0.060 0.000 1.048 208 K CA 0.791 57.052 56.287 -0.043 0.000 0.948 208 K CB -0.363 32.124 32.500 -0.022 0.000 0.742 208 K HN 0.305 nan 8.250 nan 0.000 0.458 209 L N 1.265 122.452 121.223 -0.060 0.000 2.005 209 L HA -0.136 4.206 4.340 0.004 0.000 0.207 209 L C 2.303 179.065 176.870 -0.179 0.000 1.072 209 L CA 1.028 55.828 54.840 -0.067 0.000 0.744 209 L CB -0.169 41.880 42.059 -0.016 0.000 0.895 209 L HN 0.143 nan 8.230 nan 0.000 0.433 210 I N 0.155 120.554 120.570 -0.285 0.000 2.208 210 I HA -0.346 3.826 4.170 0.004 0.000 0.245 210 I C 2.641 178.476 176.117 -0.469 0.000 1.097 210 I CA 1.531 62.453 61.300 -0.631 0.000 1.363 210 I CB -1.386 36.203 38.000 -0.686 0.000 1.051 210 I HN 0.406 nan 8.210 nan 0.000 0.413 211 L N 1.230 122.303 121.223 -0.251 0.000 2.013 211 L HA -0.256 4.086 4.340 0.004 0.000 0.212 211 L C 2.651 179.459 176.870 -0.104 0.000 1.073 211 L CA 1.830 56.584 54.840 -0.144 0.000 0.753 211 L CB -0.351 41.660 42.059 -0.082 0.000 0.890 211 L HN 0.147 nan 8.230 nan 0.000 0.432 212 K N -0.878 119.469 120.400 -0.089 0.000 2.280 212 K HA -0.152 4.171 4.320 0.004 0.000 0.202 212 K C 1.967 178.624 176.600 0.095 0.000 1.047 212 K CA 1.422 57.698 56.287 -0.018 0.000 0.942 212 K CB -0.263 32.240 32.500 0.005 0.000 0.739 212 K HN 0.526 nan 8.250 nan 0.000 0.457 213 C N 0.398 119.660 119.300 -0.063 0.000 2.522 213 C HA 0.069 4.531 4.460 0.004 0.000 0.280 213 C C 2.431 177.465 174.990 0.073 0.000 1.303 213 C CA 0.115 59.067 59.018 -0.110 0.000 1.709 213 C CB -0.298 27.153 27.740 -0.482 0.000 2.071 213 C HN 0.442 nan 8.230 nan 0.000 0.492 214 M N 1.535 121.111 119.600 -0.040 0.000 2.460 214 M HA -0.030 4.452 4.480 0.004 0.000 0.263 214 M C 2.297 178.682 176.300 0.142 0.000 1.071 214 M CA 1.259 56.572 55.300 0.022 0.000 1.096 214 M CB -1.537 31.028 32.600 -0.058 0.000 1.408 214 M HN 0.439 nan 8.290 nan 0.000 0.463 215 A N -0.603 122.277 122.820 0.100 0.000 2.070 215 A HA -0.113 4.209 4.320 0.004 0.000 0.220 215 A C 1.715 179.289 177.584 -0.016 0.000 1.159 215 A CA 1.060 53.104 52.037 0.011 0.000 0.656 215 A CB -0.933 17.997 19.000 -0.116 0.000 0.800 215 A HN 0.395 nan 8.150 nan 0.000 0.453 216 F N -0.619 119.331 119.950 -0.000 0.000 2.748 216 F HA 0.138 4.667 4.527 0.003 0.000 0.299 216 F C 1.542 177.379 175.800 0.061 0.000 1.154 216 F CA 0.756 58.765 58.000 0.014 0.000 1.446 216 F CB 0.022 39.014 39.000 -0.014 0.000 1.112 216 F HN 0.125 nan 8.300 nan 0.000 0.584 217 L N -1.689 119.703 121.223 0.280 0.000 2.840 217 L HA 0.141 4.483 4.340 0.004 0.000 0.249 217 L C 2.164 179.229 176.870 0.325 0.000 1.119 217 L CA 0.097 55.123 54.840 0.310 0.000 0.930 217 L CB -0.375 41.903 42.059 0.365 0.000 1.295 217 L HN -0.077 nan 8.230 nan 0.000 0.534 218 E N 1.976 122.347 120.200 0.285 0.000 2.160 218 E HA -0.194 4.158 4.350 0.004 0.000 0.195 218 E C -0.212 176.412 176.600 0.040 0.000 0.991 218 E CA 1.808 58.300 56.400 0.153 0.000 0.810 218 E CB -0.543 29.231 29.700 0.123 0.000 0.742 218 E HN 0.354 nan 8.360 nan 0.000 0.466 219 P HA -0.063 nan 4.420 nan 0.000 0.214 219 P C 1.902 179.211 177.300 0.016 0.000 1.162 219 P CA 1.470 64.578 63.100 0.013 0.000 0.871 219 P CB -0.498 31.207 31.700 0.008 0.000 0.783 220 F N -1.333 118.650 119.950 0.055 0.000 2.546 220 F HA 0.220 4.749 4.527 0.004 0.000 0.298 220 F C 2.602 178.427 175.800 0.041 0.000 1.120 220 F CA 0.276 58.309 58.000 0.055 0.000 1.456 220 F CB -1.275 37.782 39.000 0.095 0.000 1.088 220 F HN 0.414 nan 8.300 nan 0.000 0.572 221 A N -0.539 122.293 122.820 0.020 0.000 2.169 221 A HA 0.236 4.558 4.320 0.004 0.000 0.210 221 A C 2.006 179.531 177.584 -0.098 0.000 1.168 221 A CA 0.799 52.814 52.037 -0.037 0.000 0.813 221 A CB -0.633 18.272 19.000 -0.158 0.000 0.861 221 A HN 0.404 nan 8.150 nan 0.000 0.481 222 K N -0.099 120.243 120.400 -0.097 0.000 2.504 222 K HA 0.326 4.648 4.320 0.004 0.000 0.195 222 K C 0.965 177.488 176.600 -0.128 0.000 1.036 222 K CA 1.434 57.651 56.287 -0.116 0.000 0.984 222 K CB -1.611 30.834 32.500 -0.092 0.000 0.788 222 K HN 0.902 nan 8.250 nan 0.000 0.488 233 E N 3.861 124.068 120.200 0.012 0.000 2.324 233 E HA 0.253 4.605 4.350 0.004 0.000 0.271 233 E C 0.074 176.737 176.600 0.105 0.000 1.028 233 E CA -0.017 56.406 56.400 0.039 0.000 0.890 233 E CB 0.737 30.450 29.700 0.022 0.000 1.004 233 E HN 0.765 nan 8.360 nan 0.000 0.431 234 K N 1.280 121.756 120.400 0.127 0.000 2.437 234 K HA 0.190 4.512 4.320 0.004 0.000 0.277 234 K C 1.267 177.939 176.600 0.121 0.000 1.073 234 K CA 1.465 57.855 56.287 0.172 0.000 1.105 234 K CB -0.477 32.064 32.500 0.068 0.000 0.881 234 K HN 1.074 nan 8.250 nan 0.000 0.475 235 G N 2.314 111.222 108.800 0.180 0.000 2.234 235 G HA2 -0.306 3.656 3.960 0.004 0.000 0.235 235 G HA3 -0.306 3.656 3.960 0.004 0.000 0.235 235 G C 0.007 174.996 174.900 0.148 0.000 0.997 235 G CA 0.229 45.418 45.100 0.149 0.000 0.623 235 G HN 0.814 nan 8.290 nan 0.000 0.514 236 S N -0.036 115.740 115.700 0.127 0.000 2.503 236 S HA 0.623 5.095 4.470 0.004 0.000 0.317 236 S C -0.033 174.614 174.600 0.077 0.000 1.162 236 S CA 0.813 59.063 58.200 0.084 0.000 1.124 236 S CB 1.021 64.250 63.200 0.048 0.000 1.207 236 S HN 1.845 nan 8.310 nan 0.000 0.538 237 S N 1.865 117.627 115.700 0.104 0.000 2.709 237 S HA 0.434 4.906 4.470 0.004 0.000 0.305 237 S C 0.503 175.193 174.600 0.150 0.000 0.974 237 S CA -0.282 57.981 58.200 0.105 0.000 0.837 237 S CB 0.189 63.520 63.200 0.218 0.000 1.032 237 S HN 0.992 nan 8.310 nan 0.000 0.461 238 G N 2.168 111.042 108.800 0.123 0.000 3.026 238 G HA2 0.083 4.045 3.960 0.004 0.000 0.208 238 G HA3 0.083 4.045 3.960 0.004 0.000 0.208 238 G C 0.934 175.969 174.900 0.226 0.000 1.169 238 G CA 0.509 45.704 45.100 0.159 0.000 0.788 238 G HN 0.578 nan 8.290 nan 0.000 0.533 239 M N 0.340 120.080 119.600 0.233 0.000 2.349 239 M HA 0.158 4.640 4.480 0.004 0.000 0.266 239 M C 1.983 178.480 176.300 0.329 0.000 1.076 239 M CA 1.086 56.550 55.300 0.274 0.000 1.126 239 M CB -0.462 32.294 32.600 0.261 0.000 1.392 239 M HN 0.285 nan 8.290 nan 0.000 0.440 240 N N -0.832 118.029 118.700 0.268 0.000 2.080 240 N HA -0.155 4.587 4.740 0.004 0.000 0.189 240 N C 1.558 177.195 175.510 0.211 0.000 1.036 240 N CA 1.703 54.886 53.050 0.222 0.000 0.846 240 N CB -0.135 38.460 38.487 0.180 0.000 1.015 240 N HN 0.470 nan 8.380 nan 0.000 0.423 241 S N 0.033 115.857 115.700 0.206 0.000 2.406 241 S HA -0.160 4.312 4.470 0.004 0.000 0.228 241 S C 1.914 176.642 174.600 0.214 0.000 1.020 241 S CA 0.443 58.750 58.200 0.178 0.000 0.965 241 S CB -0.765 62.527 63.200 0.154 0.000 0.798 241 S HN 0.433 nan 8.310 nan 0.000 0.488 242 Y N 2.948 123.346 120.300 0.164 0.000 2.097 242 Y HA -0.187 4.365 4.550 0.004 0.000 0.282 242 Y C 2.644 178.671 175.900 0.213 0.000 1.152 242 Y CA 2.273 60.488 58.100 0.192 0.000 1.136 242 Y CB -1.044 37.539 38.460 0.205 0.000 0.975 242 Y HN 0.254 nan 8.280 nan 0.000 0.498 243 T N 0.231 115.059 114.554 0.456 0.000 2.720 243 T HA -0.265 4.087 4.350 0.004 0.000 0.268 243 T C 1.716 176.491 174.700 0.124 0.000 1.037 243 T CA 1.729 64.016 62.100 0.312 0.000 1.144 243 T CB -0.366 68.691 68.868 0.315 0.000 0.864 243 T HN 0.547 nan 8.240 nan 0.000 0.444 244 E N 0.815 121.089 120.200 0.122 0.000 2.077 244 E HA -0.129 4.223 4.350 0.004 0.000 0.193 244 E C 2.411 179.043 176.600 0.054 0.000 0.989 244 E CA 1.025 57.465 56.400 0.066 0.000 0.800 244 E CB -0.231 29.512 29.700 0.071 0.000 0.746 244 E HN 0.474 nan 8.360 nan 0.000 0.452 245 A N 1.179 124.046 122.820 0.078 0.000 1.883 245 A HA -0.185 4.137 4.320 0.004 0.000 0.217 245 A C 2.164 179.837 177.584 0.148 0.000 1.186 245 A CA 1.450 53.560 52.037 0.122 0.000 0.624 245 A CB -0.754 18.274 19.000 0.046 0.000 0.822 245 A HN 0.406 nan 8.150 nan 0.000 0.444 246 L N -0.057 121.201 121.223 0.057 0.000 2.083 246 L HA -0.104 4.238 4.340 0.004 0.000 0.209 246 L C 2.208 179.137 176.870 0.098 0.000 1.083 246 L CA 1.648 56.547 54.840 0.099 0.000 0.752 246 L CB -0.524 41.516 42.059 -0.031 0.000 0.899 246 L HN 0.420 nan 8.230 nan 0.000 0.433 247 L N -1.015 120.223 121.223 0.024 0.000 2.201 247 L HA -0.081 4.261 4.340 0.004 0.000 0.212 247 L C 2.465 179.310 176.870 -0.041 0.000 1.105 247 L CA 1.000 55.833 54.840 -0.013 0.000 0.775 247 L CB -1.366 40.672 42.059 -0.034 0.000 0.913 247 L HN 0.455 nan 8.230 nan 0.000 0.440 248 G N -0.351 108.398 108.800 -0.086 0.000 2.394 248 G HA2 -0.216 3.746 3.960 0.004 0.000 0.215 248 G HA3 -0.216 3.746 3.960 0.004 0.000 0.215 248 G C 1.336 176.143 174.900 -0.154 0.000 1.165 248 G CA 0.241 45.144 45.100 -0.328 0.000 0.784 248 G HN 0.145 nan 8.290 nan 0.000 0.535 249 F N 0.818 120.891 119.950 0.205 0.000 2.163 249 F HA 0.166 4.695 4.527 0.003 0.000 0.297 249 F C 2.586 178.444 175.800 0.097 0.000 1.094 249 F CA 0.365 58.495 58.000 0.216 0.000 1.290 249 F CB -0.339 38.760 39.000 0.165 0.000 1.017 249 F HN 0.036 nan 8.300 nan 0.000 0.483 250 I N -0.287 120.425 120.570 0.236 0.000 2.163 250 I HA -0.344 3.828 4.170 0.004 0.000 0.243 250 I C 2.578 178.746 176.117 0.085 0.000 1.085 250 I CA 1.424 62.801 61.300 0.128 0.000 1.347 250 I CB -0.693 37.346 38.000 0.066 0.000 1.044 250 I HN 0.097 nan 8.210 nan 0.000 0.408 251 A N 0.505 123.345 122.820 0.034 0.000 1.929 251 A HA -0.192 4.130 4.320 0.004 0.000 0.216 251 A C 2.011 179.597 177.584 0.002 0.000 1.176 251 A CA 1.885 53.917 52.037 -0.009 0.000 0.628 251 A CB -0.923 18.034 19.000 -0.072 0.000 0.816 251 A HN 0.500 nan 8.150 nan 0.000 0.444 252 N N -0.944 117.771 118.700 0.026 0.000 2.244 252 N HA -0.141 4.602 4.740 0.004 0.000 0.183 252 N C 1.748 177.371 175.510 0.187 0.000 1.016 252 N CA 1.093 54.182 53.050 0.066 0.000 0.866 252 N CB -0.066 38.498 38.487 0.128 0.000 0.980 252 N HN 0.469 nan 8.380 nan 0.000 0.430 253 E N 1.503 121.829 120.200 0.209 0.000 2.107 253 E HA -0.153 4.199 4.350 0.004 0.000 0.191 253 E C 1.740 178.443 176.600 0.171 0.000 0.982 253 E CA 1.021 57.550 56.400 0.214 0.000 0.809 253 E CB 0.050 29.862 29.700 0.187 0.000 0.756 253 E HN 0.052 nan 8.360 nan 0.000 0.459 254 K N -0.065 120.407 120.400 0.121 0.000 2.057 254 K HA -0.018 4.304 4.320 0.004 0.000 0.207 254 K C 2.036 178.697 176.600 0.101 0.000 1.049 254 K CA 1.894 58.236 56.287 0.093 0.000 0.931 254 K CB -0.659 31.873 32.500 0.053 0.000 0.714 254 K HN 0.016 nan 8.250 nan 0.000 0.440 255 S N 0.486 116.239 115.700 0.090 0.000 2.383 255 S HA -0.078 4.394 4.470 0.004 0.000 0.227 255 S C 1.603 176.328 174.600 0.209 0.000 1.026 255 S CA 1.066 59.317 58.200 0.085 0.000 0.981 255 S CB -0.386 62.795 63.200 -0.031 0.000 0.818 255 S HN 0.359 nan 8.310 nan 0.000 0.472 256 L N 1.834 123.239 121.223 0.303 0.000 2.017 256 L HA -0.002 4.340 4.340 0.004 0.000 0.208 256 L C 2.139 179.152 176.870 0.238 0.000 1.073 256 L CA 1.625 56.679 54.840 0.357 0.000 0.745 256 L CB -0.737 41.536 42.059 0.356 0.000 0.894 256 L HN 0.119 nan 8.230 nan 0.000 0.432 257 V N -0.048 120.002 119.914 0.227 0.000 2.358 257 V HA -0.250 3.872 4.120 0.004 0.000 0.246 257 V C 2.210 178.456 176.094 0.253 0.000 1.047 257 V CA 1.867 64.330 62.300 0.271 0.000 1.035 257 V CB -0.818 31.148 31.823 0.239 0.000 0.658 257 V HN 0.440 nan 8.190 nan 0.000 0.452 258 D N -0.101 120.400 120.400 0.168 0.000 2.178 258 D HA -0.138 4.504 4.640 0.004 0.000 0.201 258 D C 1.881 178.249 176.300 0.113 0.000 0.980 258 D CA 1.121 55.191 54.000 0.117 0.000 0.842 258 D CB -0.240 40.599 40.800 0.065 0.000 0.948 258 D HN 0.415 nan 8.370 nan 0.000 0.472 259 D N -0.143 120.338 120.400 0.135 0.000 2.162 259 D HA -0.008 4.635 4.640 0.004 0.000 0.203 259 D C 2.265 178.599 176.300 0.058 0.000 0.967 259 D CA 0.278 54.347 54.000 0.117 0.000 0.840 259 D CB -0.006 40.906 40.800 0.187 0.000 0.972 259 D HN 0.232 nan 8.370 nan 0.000 0.482 260 L N -0.674 120.557 121.223 0.013 0.000 2.217 260 L HA -0.058 4.284 4.340 0.004 0.000 0.211 260 L C 0.380 177.037 176.870 -0.355 0.000 1.107 260 L CA 0.707 55.433 54.840 -0.190 0.000 0.783 260 L CB -0.052 41.811 42.059 -0.327 0.000 0.919 260 L HN -0.015 nan 8.230 nan 0.000 0.442 261 Y N -1.453 118.882 120.300 0.059 0.000 2.621 261 Y HA 0.319 4.871 4.550 0.004 0.000 0.334 261 Y C 0.860 176.764 175.900 0.006 0.000 1.074 261 Y CA -1.037 57.078 58.100 0.025 0.000 1.149 261 Y CB 1.095 39.561 38.460 0.010 0.000 1.302 261 Y HN -0.264 nan 8.280 nan 0.000 0.501 262 S N 0.633 116.441 115.700 0.181 0.000 2.573 262 S HA -0.074 4.398 4.470 0.004 0.000 0.277 262 S C 1.166 175.787 174.600 0.035 0.000 1.346 262 S CA -0.483 57.772 58.200 0.092 0.000 1.034 262 S CB 0.841 64.095 63.200 0.091 0.000 0.879 262 S HN 0.733 nan 8.310 nan 0.000 0.528 263 Q N 0.937 120.699 119.800 -0.062 0.000 2.197 263 Q HA -0.191 4.151 4.340 0.004 0.000 0.211 263 Q C 0.201 175.872 176.000 -0.548 0.000 0.993 263 Q CA 2.054 57.662 55.803 -0.325 0.000 0.883 263 Q CB -0.209 28.246 28.738 -0.472 0.000 0.916 263 Q HN 0.828 nan 8.270 nan 0.000 0.418 264 Y N -0.960 119.358 120.300 0.030 0.000 2.636 264 Y HA 0.325 4.877 4.550 0.003 0.000 0.260 264 Y C -0.084 175.811 175.900 -0.008 0.000 1.177 264 Y CA -0.401 57.705 58.100 0.010 0.000 1.209 264 Y CB 0.234 38.696 38.460 0.004 0.000 1.166 264 Y HN -0.219 nan 8.280 nan 0.000 0.531 265 T N 2.323 116.913 114.554 0.060 0.000 2.822 265 T HA -0.123 4.229 4.350 0.004 0.000 0.288 265 T C 1.523 176.196 174.700 -0.045 0.000 0.991 265 T CA 0.304 62.400 62.100 -0.007 0.000 1.176 265 T CB 0.592 69.428 68.868 -0.054 0.000 0.951 265 T HN 0.438 nan 8.240 nan 0.000 0.526 266 E N 3.051 123.230 120.200 -0.035 0.000 2.160 266 E HA -0.179 4.173 4.350 0.004 0.000 0.195 266 E C 1.877 178.441 176.600 -0.060 0.000 0.991 266 E CA 1.816 58.197 56.400 -0.032 0.000 0.810 266 E CB -0.140 29.544 29.700 -0.026 0.000 0.742 266 E HN 0.726 nan 8.360 nan 0.000 0.466 267 S N -0.382 115.248 115.700 -0.116 0.000 2.593 267 S HA 0.110 4.583 4.470 0.004 0.000 0.217 267 S C 1.570 176.085 174.600 -0.141 0.000 0.966 267 S CA -0.159 57.988 58.200 -0.088 0.000 0.914 267 S CB 0.135 63.296 63.200 -0.065 0.000 0.776 267 S HN 0.156 nan 8.310 nan 0.000 0.523 268 K N 1.979 122.249 120.400 -0.217 0.000 2.020 268 K HA -0.069 4.253 4.320 0.004 0.000 0.212 268 K C -0.833 175.741 176.600 -0.043 0.000 1.050 268 K CA 1.749 57.928 56.287 -0.180 0.000 0.929 268 K CB -1.480 30.966 32.500 -0.091 0.000 0.714 268 K HN 0.341 nan 8.250 nan 0.000 0.443 269 P HA -0.182 nan 4.420 nan 0.000 0.216 269 P C 1.133 178.468 177.300 0.058 0.000 1.150 269 P CA 1.385 64.500 63.100 0.025 0.000 0.837 269 P CB -0.007 31.707 31.700 0.023 0.000 0.786 270 H N -0.477 118.573 119.070 -0.034 0.000 2.321 270 H HA -0.087 4.471 4.556 0.003 0.000 0.300 270 H C 1.682 177.010 175.328 0.001 0.000 1.087 270 H CA 1.486 57.523 56.048 -0.017 0.000 1.319 270 H CB -0.888 28.859 29.762 -0.026 0.000 1.379 270 H HN -0.194 nan 8.280 nan 0.000 0.501 271 V N 0.445 120.292 119.914 -0.111 0.000 2.261 271 V HA -0.222 3.900 4.120 0.004 0.000 0.246 271 V C 2.664 178.730 176.094 -0.047 0.000 1.047 271 V CA 1.698 63.930 62.300 -0.113 0.000 1.015 271 V CB -0.849 30.978 31.823 0.006 0.000 0.642 271 V HN 0.383 nan 8.190 nan 0.000 0.446 272 L N 0.303 121.530 121.223 0.006 0.000 2.042 272 L HA -0.184 4.158 4.340 0.004 0.000 0.210 272 L C 2.687 179.565 176.870 0.013 0.000 1.076 272 L CA 2.493 57.355 54.840 0.036 0.000 0.749 272 L CB -0.844 41.244 42.059 0.049 0.000 0.893 272 L HN 0.379 nan 8.230 nan 0.000 0.432 273 S N -1.271 114.424 115.700 -0.008 0.000 2.370 273 S HA -0.279 4.193 4.470 0.004 0.000 0.226 273 S C 1.982 176.568 174.600 -0.024 0.000 1.033 273 S CA 1.704 59.903 58.200 -0.002 0.000 1.011 273 S CB -0.275 62.934 63.200 0.016 0.000 0.852 273 S HN 0.684 nan 8.310 nan 0.000 0.457 274 Q N -0.203 119.542 119.800 -0.092 0.000 2.226 274 Q HA 0.044 4.386 4.340 0.004 0.000 0.204 274 Q C 2.019 178.002 176.000 -0.029 0.000 0.975 274 Q CA 1.471 57.224 55.803 -0.084 0.000 0.866 274 Q CB -0.145 28.495 28.738 -0.163 0.000 0.915 274 Q HN 0.635 nan 8.270 nan 0.000 0.440 275 I N -0.403 120.161 120.570 -0.010 0.000 2.703 275 I HA -0.165 4.007 4.170 0.004 0.000 0.259 275 I C 1.735 177.860 176.117 0.013 0.000 1.151 275 I CA 0.668 61.974 61.300 0.011 0.000 1.470 275 I CB 0.099 38.123 38.000 0.039 0.000 1.112 275 I HN 0.174 nan 8.210 nan 0.000 0.437 276 L N -0.609 120.629 121.223 0.025 0.000 2.202 276 L HA 0.005 4.347 4.340 0.004 0.000 0.205 276 L C 2.600 179.495 176.870 0.041 0.000 1.083 276 L CA 0.479 55.341 54.840 0.036 0.000 0.790 276 L CB -0.455 41.633 42.059 0.050 0.000 0.942 276 L HN 0.078 nan 8.230 nan 0.000 0.452 277 S N 0.629 116.353 115.700 0.040 0.000 2.374 277 S HA -0.128 4.344 4.470 0.004 0.000 0.227 277 S C -0.508 174.121 174.600 0.049 0.000 1.037 277 S CA 1.708 59.939 58.200 0.051 0.000 1.024 277 S CB -1.066 62.161 63.200 0.045 0.000 0.861 277 S HN 0.276 nan 8.310 nan 0.000 0.456 278 P HA -0.031 nan 4.420 nan 0.000 0.217 278 P C 1.347 178.678 177.300 0.050 0.000 1.150 278 P CA 0.849 63.969 63.100 0.033 0.000 0.832 278 P CB -0.147 31.560 31.700 0.012 0.000 0.787 279 L N -1.385 119.864 121.223 0.044 0.000 2.046 279 L HA -0.161 4.181 4.340 0.004 0.000 0.208 279 L C 2.268 179.226 176.870 0.145 0.000 1.077 279 L CA 1.278 56.159 54.840 0.069 0.000 0.747 279 L CB -1.093 40.983 42.059 0.029 0.000 0.896 279 L HN -0.038 nan 8.230 nan 0.000 0.432 280 I N -0.253 120.390 120.570 0.121 0.000 2.286 280 I HA -0.254 3.918 4.170 0.004 0.000 0.248 280 I C 2.838 179.059 176.117 0.174 0.000 1.115 280 I CA 1.396 62.789 61.300 0.155 0.000 1.392 280 I CB -1.086 36.973 38.000 0.098 0.000 1.065 280 I HN 0.246 nan 8.210 nan 0.000 0.418 281 S N 0.632 116.401 115.700 0.115 0.000 2.368 281 S HA -0.130 4.343 4.470 0.004 0.000 0.225 281 S C 2.204 176.863 174.600 0.097 0.000 1.030 281 S CA 1.500 59.752 58.200 0.087 0.000 0.999 281 S CB -0.057 63.179 63.200 0.060 0.000 0.844 281 S HN 0.480 nan 8.310 nan 0.000 0.459 282 A N 0.019 122.915 122.820 0.126 0.000 1.897 282 A HA 0.010 4.332 4.320 0.004 0.000 0.215 282 A C 2.000 179.687 177.584 0.172 0.000 1.181 282 A CA 1.498 53.615 52.037 0.133 0.000 0.620 282 A CB -1.199 17.893 19.000 0.155 0.000 0.821 282 A HN 0.744 nan 8.150 nan 0.000 0.443 283 Y N 0.904 121.303 120.300 0.164 0.000 2.128 283 Y HA -0.158 4.394 4.550 0.003 0.000 0.284 283 Y C 2.618 178.588 175.900 0.116 0.000 1.154 283 Y CA 1.510 59.733 58.100 0.205 0.000 1.149 283 Y CB -0.646 37.951 38.460 0.229 0.000 0.976 283 Y HN 0.302 nan 8.280 nan 0.000 0.505 284 A N 0.539 123.399 122.820 0.067 0.000 1.917 284 A HA -0.280 4.043 4.320 0.004 0.000 0.219 284 A C 2.315 179.878 177.584 -0.035 0.000 1.182 284 A CA 2.181 54.202 52.037 -0.027 0.000 0.633 284 A CB -0.919 18.107 19.000 0.044 0.000 0.819 284 A HN 0.589 nan 8.150 nan 0.000 0.448 285 K N -0.839 119.549 120.400 -0.020 0.000 1.978 285 K HA -0.187 4.135 4.320 0.004 0.000 0.214 285 K C 1.951 178.505 176.600 -0.077 0.000 1.049 285 K CA 1.742 58.010 56.287 -0.030 0.000 0.939 285 K CB -0.441 32.048 32.500 -0.019 0.000 0.721 285 K HN 0.290 nan 8.250 nan 0.000 0.441 286 L N 1.009 122.152 121.223 -0.133 0.000 1.997 286 L HA -0.210 4.132 4.340 0.004 0.000 0.216 286 L C 2.125 178.869 176.870 -0.209 0.000 1.074 286 L CA 1.899 56.615 54.840 -0.207 0.000 0.763 286 L CB -0.923 40.929 42.059 -0.344 0.000 0.890 286 L HN 0.370 nan 8.230 nan 0.000 0.434 287 F N 0.262 119.941 119.950 -0.452 0.000 2.091 287 F HA -0.157 4.371 4.527 0.002 0.000 0.299 287 F C 2.186 177.853 175.800 -0.222 0.000 1.103 287 F CA 2.024 59.779 58.000 -0.408 0.000 1.228 287 F CB -0.879 37.767 39.000 -0.590 0.000 0.984 287 F HN 0.166 nan 8.300 nan 0.000 0.477 288 G N -0.667 108.160 108.800 0.045 0.000 2.448 288 G HA2 -0.166 3.796 3.960 0.004 0.000 0.219 288 G HA3 -0.166 3.796 3.960 0.004 0.000 0.219 288 G C 1.731 176.566 174.900 -0.107 0.000 1.127 288 G CA 0.711 45.808 45.100 -0.005 0.000 0.766 288 G HN 0.634 nan 8.290 nan 0.000 0.552 289 A N 1.556 124.301 122.820 -0.125 0.000 1.841 289 A HA -0.050 4.272 4.320 0.004 0.000 0.214 289 A C 2.236 179.718 177.584 -0.170 0.000 1.195 289 A CA 1.893 53.850 52.037 -0.133 0.000 0.611 289 A CB -0.592 18.331 19.000 -0.129 0.000 0.835 289 A HN 0.354 nan 8.150 nan 0.000 0.443 290 N N -0.205 118.376 118.700 -0.199 0.000 2.094 290 N HA -0.156 4.586 4.740 0.004 0.000 0.191 290 N C 1.362 176.759 175.510 -0.188 0.000 1.023 290 N CA 1.344 54.293 53.050 -0.167 0.000 0.857 290 N CB -0.426 38.026 38.487 -0.059 0.000 1.013 290 N HN 0.345 nan 8.380 nan 0.000 0.426 291 L N 0.689 121.736 121.223 -0.293 0.000 2.353 291 L HA -0.087 4.255 4.340 0.004 0.000 0.220 291 L C 2.168 178.945 176.870 -0.155 0.000 1.133 291 L CA 1.541 56.223 54.840 -0.263 0.000 0.798 291 L CB -0.758 41.107 42.059 -0.323 0.000 0.922 291 L HN 0.237 nan 8.230 nan 0.000 0.445 292 K N -0.445 119.868 120.400 -0.145 0.000 2.067 292 K HA 0.053 4.375 4.320 0.004 0.000 0.203 292 K C 1.900 178.425 176.600 -0.124 0.000 1.048 292 K CA 1.417 57.638 56.287 -0.111 0.000 0.954 292 K CB -1.018 31.422 32.500 -0.100 0.000 0.737 292 K HN 0.384 nan 8.250 nan 0.000 0.444 293 I N 1.123 121.583 120.570 -0.182 0.000 2.163 293 I HA -0.277 3.895 4.170 0.004 0.000 0.243 293 I C 2.398 178.376 176.117 -0.232 0.000 1.085 293 I CA 1.286 62.426 61.300 -0.265 0.000 1.347 293 I CB -0.301 37.429 38.000 -0.450 0.000 1.044 293 I HN 0.118 nan 8.210 nan 0.000 0.408 294 V N 1.090 120.898 119.914 -0.177 0.000 2.332 294 V HA -0.356 3.766 4.120 0.004 0.000 0.248 294 V C 3.155 179.253 176.094 0.006 0.000 1.055 294 V CA 2.655 64.942 62.300 -0.023 0.000 1.038 294 V CB -1.315 30.520 31.823 0.020 0.000 0.651 294 V HN 0.559 nan 8.190 nan 0.000 0.450 295 R N -0.098 120.380 120.500 -0.037 0.000 2.096 295 R HA -0.130 4.212 4.340 0.004 0.000 0.235 295 R C 2.392 178.690 176.300 -0.003 0.000 1.127 295 R CA 2.310 58.396 56.100 -0.024 0.000 0.968 295 R CB -1.552 28.726 30.300 -0.038 0.000 0.861 295 R HN 0.698 nan 8.270 nan 0.000 0.440 296 S N 0.330 116.024 115.700 -0.009 0.000 2.326 296 S HA 0.040 4.512 4.470 0.004 0.000 0.211 296 S C 1.847 176.483 174.600 0.059 0.000 1.031 296 S CA 1.300 59.505 58.200 0.009 0.000 0.985 296 S CB -0.745 62.446 63.200 -0.016 0.000 0.961 296 S HN 0.936 nan 8.310 nan 0.000 0.436 297 N N 1.206 119.987 118.700 0.135 0.000 3.324 297 N HA 0.543 5.285 4.740 0.004 0.000 0.302 297 N C 0.924 176.595 175.510 0.268 0.000 1.360 297 N CA 0.095 53.286 53.050 0.235 0.000 1.190 297 N CB -0.255 38.493 38.487 0.434 0.000 1.462 297 N HN 0.404 nan 8.380 nan 0.000 0.532 298 L N 0.062 121.363 121.223 0.130 0.000 2.127 298 L HA -0.075 4.267 4.340 0.004 0.000 0.211 298 L C 2.575 179.473 176.870 0.047 0.000 1.089 298 L CA 2.834 57.727 54.840 0.088 0.000 0.757 298 L CB -0.603 41.476 42.059 0.032 0.000 0.899 298 L HN 0.615 nan 8.230 nan 0.000 0.434 299 E N -0.541 119.667 120.200 0.013 0.000 2.058 299 E HA -0.336 4.016 4.350 0.004 0.000 0.194 299 E C 2.099 178.639 176.600 -0.100 0.000 0.997 299 E CA 1.954 58.337 56.400 -0.030 0.000 0.801 299 E CB -1.114 28.562 29.700 -0.040 0.000 0.746 299 E HN 0.806 nan 8.360 nan 0.000 0.450 300 N N -2.484 116.073 118.700 -0.238 0.000 2.325 300 N HA 0.153 4.895 4.740 0.004 0.000 0.182 300 N C 0.734 175.910 175.510 -0.557 0.000 1.088 300 N CA 0.138 52.914 53.050 -0.456 0.000 0.879 300 N CB 0.231 38.313 38.487 -0.676 0.000 0.983 300 N HN 0.388 nan 8.380 nan 0.000 0.471 301 F N -0.716 119.218 119.950 -0.027 0.000 2.682 301 F HA 0.387 4.916 4.527 0.003 0.000 0.308 301 F C 2.156 177.974 175.800 0.030 0.000 1.093 301 F CA -0.450 57.541 58.000 -0.015 0.000 1.244 301 F CB 0.319 39.285 39.000 -0.056 0.000 1.052 301 F HN -0.045 nan 8.300 nan 0.000 0.573 302 G N 1.052 109.931 108.800 0.132 0.000 2.574 302 G HA2 -0.320 3.642 3.960 0.004 0.000 0.220 302 G HA3 -0.320 3.642 3.960 0.004 0.000 0.220 302 G C 1.205 175.993 174.900 -0.188 0.000 1.173 302 G CA 1.051 46.148 45.100 -0.006 0.000 0.772 302 G HN 0.285 nan 8.290 nan 0.000 0.585 303 F N -0.218 119.511 119.950 -0.368 0.000 2.816 303 F HA 0.304 4.835 4.527 0.006 0.000 0.302 303 F C 1.699 177.309 175.800 -0.317 0.000 1.178 303 F CA -1.027 56.611 58.000 -0.603 0.000 1.421 303 F CB -0.367 38.208 39.000 -0.708 0.000 1.114 303 F HN 0.135 nan 8.300 nan 0.000 0.573 304 F N 1.096 120.998 119.950 -0.079 0.000 2.367 304 F HA -0.117 4.413 4.527 0.004 0.000 0.298 304 F C 2.582 178.355 175.800 -0.044 0.000 1.094 304 F CA 0.916 58.929 58.000 0.021 0.000 1.409 304 F CB -0.731 38.309 39.000 0.066 0.000 1.064 304 F HN 0.019 nan 8.300 nan 0.000 0.528 305 S N -0.131 115.414 115.700 -0.258 0.000 2.402 305 S HA -0.303 4.169 4.470 0.004 0.000 0.233 305 S C 2.184 176.655 174.600 -0.214 0.000 1.030 305 S CA 1.506 59.500 58.200 -0.344 0.000 1.003 305 S CB -1.787 61.189 63.200 -0.374 0.000 0.813 305 S HN 0.484 nan 8.310 nan 0.000 0.477 306 F N 2.072 121.938 119.950 -0.141 0.000 2.216 306 F HA -0.047 4.482 4.527 0.003 0.000 0.300 306 F C 2.851 178.671 175.800 0.034 0.000 1.085 306 F CA 1.190 59.185 58.000 -0.008 0.000 1.326 306 F CB -0.169 38.885 39.000 0.091 0.000 1.027 306 F HN 0.322 nan 8.300 nan 0.000 0.497 307 E N 0.278 120.561 120.200 0.138 0.000 2.158 307 E HA -0.117 4.235 4.350 0.004 0.000 0.191 307 E C 2.233 178.778 176.600 -0.091 0.000 0.982 307 E CA 0.610 57.031 56.400 0.034 0.000 0.823 307 E CB -0.107 29.603 29.700 0.016 0.000 0.766 307 E HN 0.457 nan 8.360 nan 0.000 0.468 308 L N 0.747 121.789 121.223 -0.302 0.000 2.141 308 L HA -0.146 4.196 4.340 0.004 0.000 0.209 308 L C 2.415 179.413 176.870 0.213 0.000 1.094 308 L CA 0.565 55.321 54.840 -0.140 0.000 0.763 308 L CB -0.299 41.475 42.059 -0.475 0.000 0.908 308 L HN 0.043 nan 8.230 nan 0.000 0.437 309 V N 0.776 120.774 119.914 0.140 0.000 2.261 309 V HA -0.278 3.844 4.120 0.004 0.000 0.246 309 V C 2.510 178.694 176.094 0.149 0.000 1.047 309 V CA 2.202 64.608 62.300 0.177 0.000 1.015 309 V CB -0.672 31.257 31.823 0.176 0.000 0.642 309 V HN 0.639 nan 8.190 nan 0.000 0.446 310 E N 0.152 120.432 120.200 0.132 0.000 2.153 310 E HA -0.226 4.126 4.350 0.004 0.000 0.194 310 E C 2.279 178.946 176.600 0.112 0.000 0.988 310 E CA 1.561 58.022 56.400 0.102 0.000 0.811 310 E CB -0.444 29.309 29.700 0.089 0.000 0.746 310 E HN 0.475 nan 8.360 nan 0.000 0.466 311 S N 0.892 116.690 115.700 0.163 0.000 2.354 311 S HA -0.190 4.282 4.470 0.004 0.000 0.219 311 S C 2.004 176.712 174.600 0.180 0.000 1.035 311 S CA 1.246 59.577 58.200 0.219 0.000 1.037 311 S CB -0.318 63.091 63.200 0.348 0.000 0.956 311 S HN 0.369 nan 8.310 nan 0.000 0.428 312 I N 2.408 123.098 120.570 0.199 0.000 2.361 312 I HA -0.120 4.053 4.170 0.004 0.000 0.251 312 I C 1.820 177.924 176.117 -0.022 0.000 1.133 312 I CA 1.522 62.829 61.300 0.011 0.000 1.413 312 I CB -0.780 37.106 38.000 -0.191 0.000 1.073 312 I HN 0.411 nan 8.210 nan 0.000 0.424 313 N N 0.120 118.837 118.700 0.028 0.000 2.142 313 N HA -0.184 4.558 4.740 0.004 0.000 0.186 313 N C 1.319 176.832 175.510 0.007 0.000 1.023 313 N CA 1.312 54.373 53.050 0.018 0.000 0.852 313 N CB -0.117 38.392 38.487 0.037 0.000 0.998 313 N HN 0.356 nan 8.380 nan 0.000 0.424 314 D N 0.568 120.975 120.400 0.012 0.000 2.117 314 D HA -0.095 4.547 4.640 0.004 0.000 0.197 314 D C 2.093 178.371 176.300 -0.037 0.000 0.987 314 D CA 0.658 54.657 54.000 -0.002 0.000 0.829 314 D CB -0.386 40.423 40.800 0.016 0.000 0.961 314 D HN 0.027 nan 8.370 nan 0.000 0.460 315 V N 1.002 120.863 119.914 -0.088 0.000 2.295 315 V HA -0.241 3.881 4.120 0.004 0.000 0.246 315 V C 2.550 178.599 176.094 -0.075 0.000 1.049 315 V CA 1.705 63.910 62.300 -0.158 0.000 1.024 315 V CB -0.392 31.197 31.823 -0.390 0.000 0.648 315 V HN 0.124 nan 8.190 nan 0.000 0.447 316 K N -0.367 120.003 120.400 -0.049 0.000 2.097 316 K HA -0.201 4.121 4.320 0.004 0.000 0.206 316 K C 2.157 178.790 176.600 0.055 0.000 1.049 316 K CA 1.610 57.917 56.287 0.034 0.000 0.933 316 K CB -0.521 31.992 32.500 0.023 0.000 0.717 316 K HN 0.653 nan 8.250 nan 0.000 0.442 317 K N 1.059 121.472 120.400 0.021 0.000 2.097 317 K HA -0.148 4.174 4.320 0.004 0.000 0.206 317 K C 2.266 178.873 176.600 0.011 0.000 1.049 317 K CA 1.837 58.136 56.287 0.019 0.000 0.933 317 K CB -0.279 32.227 32.500 0.009 0.000 0.717 317 K HN 0.393 nan 8.250 nan 0.000 0.442 318 S N 0.250 115.951 115.700 0.000 0.000 2.481 318 S HA -0.045 4.427 4.470 0.004 0.000 0.231 318 S C 1.667 176.272 174.600 0.010 0.000 0.996 318 S CA 0.548 58.746 58.200 -0.004 0.000 0.942 318 S CB -0.164 63.025 63.200 -0.019 0.000 0.768 318 S HN 0.354 nan 8.310 nan 0.000 0.520 319 L N 0.530 121.771 121.223 0.031 0.000 2.607 319 L HA 0.288 4.630 4.340 0.004 0.000 0.228 319 L C 0.780 177.659 176.870 0.015 0.000 1.123 319 L CA -0.333 54.534 54.840 0.045 0.000 0.890 319 L CB -0.083 42.046 42.059 0.117 0.000 1.103 319 L HN 0.095 nan 8.230 nan 0.000 0.468 320 R N 0.809 121.316 120.500 0.012 0.000 2.504 320 R HA 0.106 4.448 4.340 0.004 0.000 0.291 320 R C 1.265 177.548 176.300 -0.028 0.000 0.974 320 R CA 0.903 56.996 56.100 -0.011 0.000 1.077 320 R CB -0.011 30.289 30.300 0.001 0.000 0.926 320 R HN 0.345 nan 8.270 nan 0.000 0.407 321 G N 2.420 111.188 108.800 -0.053 0.000 2.225 321 G HA2 -0.328 3.634 3.960 0.004 0.000 0.254 321 G HA3 -0.328 3.634 3.960 0.004 0.000 0.254 321 G C -0.016 174.856 174.900 -0.047 0.000 0.988 321 G CA 0.081 45.154 45.100 -0.045 0.000 0.625 321 G HN 0.516 nan 8.290 nan 0.000 0.527 322 K N 1.221 121.589 120.400 -0.052 0.000 2.205 322 K HA 0.496 4.818 4.320 0.004 0.000 0.279 322 K C 0.046 176.604 176.600 -0.070 0.000 1.027 322 K CA -0.130 56.134 56.287 -0.038 0.000 0.932 322 K CB 1.649 34.144 32.500 -0.008 0.000 1.032 322 K HN 0.180 nan 8.250 nan 0.000 0.466 323 E N 3.417 123.593 120.200 -0.040 0.000 2.331 323 E HA 0.237 4.589 4.350 0.004 0.000 0.272 323 E C -1.074 175.519 176.600 -0.011 0.000 1.036 323 E CA -0.518 55.856 56.400 -0.042 0.000 0.864 323 E CB 0.681 30.378 29.700 -0.005 0.000 1.035 323 E HN 0.405 nan 8.360 nan 0.000 0.408 324 L N 2.925 124.144 121.223 -0.006 0.000 2.376 324 L HA 0.405 4.747 4.340 0.004 0.000 0.258 324 L C 1.078 177.995 176.870 0.078 0.000 1.013 324 L CA -0.137 54.738 54.840 0.059 0.000 0.822 324 L CB 2.171 44.310 42.059 0.134 0.000 1.388 324 L HN 0.801 nan 8.230 nan 0.000 0.413 325 Q N 0.402 120.254 119.800 0.087 0.000 2.107 325 Q HA 0.055 4.397 4.340 0.004 0.000 0.195 325 Q C 0.026 176.083 176.000 0.095 0.000 0.964 325 Q CA 1.162 57.014 55.803 0.082 0.000 0.833 325 Q CB 0.106 28.884 28.738 0.068 0.000 0.910 325 Q HN 0.721 nan 8.270 nan 0.000 0.465 326 N N -0.406 118.355 118.700 0.100 0.000 2.714 326 N HA -0.019 4.724 4.740 0.004 0.000 0.298 326 N C 0.043 175.621 175.510 0.113 0.000 1.298 326 N CA -0.250 52.854 53.050 0.091 0.000 1.007 326 N CB -0.162 38.363 38.487 0.063 0.000 1.318 326 N HN 0.144 nan 8.380 nan 0.000 0.516 327 Y N 1.745 122.056 120.300 0.017 0.000 2.421 327 Y HA -0.170 4.382 4.550 0.003 0.000 0.292 327 Y C 1.601 177.506 175.900 0.008 0.000 1.136 327 Y CA 1.397 59.503 58.100 0.010 0.000 1.255 327 Y CB -0.263 38.202 38.460 0.008 0.000 0.991 327 Y HN 0.491 nan 8.280 nan 0.000 0.552 328 N N -0.628 118.101 118.700 0.048 0.000 2.149 328 N HA -0.210 4.532 4.740 0.004 0.000 0.188 328 N C 1.526 176.993 175.510 -0.071 0.000 1.019 328 N CA 1.705 54.749 53.050 -0.009 0.000 0.857 328 N CB -0.734 37.772 38.487 0.032 0.000 0.997 328 N HN 0.215 nan 8.380 nan 0.000 0.426 329 L N 0.553 121.741 121.223 -0.059 0.000 2.012 329 L HA -0.087 4.255 4.340 0.004 0.000 0.210 329 L C 2.357 179.151 176.870 -0.127 0.000 1.073 329 L CA 1.422 56.227 54.840 -0.059 0.000 0.748 329 L CB -1.301 40.748 42.059 -0.018 0.000 0.891 329 L HN 0.365 nan 8.230 nan 0.000 0.431 330 L N -0.845 120.245 121.223 -0.221 0.000 2.046 330 L HA -0.241 4.102 4.340 0.004 0.000 0.208 330 L C 2.716 179.403 176.870 -0.306 0.000 1.077 330 L CA 1.131 55.786 54.840 -0.308 0.000 0.747 330 L CB -0.539 41.251 42.059 -0.449 0.000 0.896 330 L HN 0.371 nan 8.230 nan 0.000 0.432 331 Q N 0.063 119.670 119.800 -0.322 0.000 2.084 331 Q HA -0.227 4.115 4.340 0.004 0.000 0.202 331 Q C 1.719 177.657 176.000 -0.102 0.000 0.978 331 Q CA 1.832 57.518 55.803 -0.195 0.000 0.844 331 Q CB -0.176 28.482 28.738 -0.133 0.000 0.898 331 Q HN 0.500 nan 8.270 nan 0.000 0.426 332 D N -0.353 119.997 120.400 -0.083 0.000 2.183 332 D HA -0.093 4.549 4.640 0.004 0.000 0.203 332 D C 1.650 177.943 176.300 -0.012 0.000 0.969 332 D CA 0.717 54.698 54.000 -0.032 0.000 0.842 332 D CB -0.122 40.667 40.800 -0.018 0.000 0.957 332 D HN 0.227 nan 8.370 nan 0.000 0.484 333 C N 0.014 119.278 119.300 -0.059 0.000 2.457 333 C HA -0.052 4.410 4.460 0.004 0.000 0.278 333 C C 2.671 177.671 174.990 0.016 0.000 1.309 333 C CA 0.872 59.876 59.018 -0.024 0.000 1.735 333 C CB -0.831 26.664 27.740 -0.409 0.000 1.992 333 C HN 0.386 nan 8.230 nan 0.000 0.493 334 T N 0.288 114.796 114.554 -0.078 0.000 2.881 334 T HA -0.129 4.223 4.350 0.004 0.000 0.270 334 T C 2.299 177.017 174.700 0.030 0.000 1.068 334 T CA 1.991 64.077 62.100 -0.023 0.000 1.131 334 T CB -0.334 68.499 68.868 -0.058 0.000 0.871 334 T HN 0.799 nan 8.240 nan 0.000 0.479 335 Q N 0.864 120.678 119.800 0.022 0.000 2.123 335 Q HA 0.122 4.464 4.340 0.004 0.000 0.196 335 Q C 2.231 178.259 176.000 0.047 0.000 0.958 335 Q CA 1.609 57.429 55.803 0.029 0.000 0.841 335 Q CB -1.348 27.399 28.738 0.016 0.000 0.915 335 Q HN 0.778 nan 8.270 nan 0.000 0.455 336 E N -0.094 120.146 120.200 0.067 0.000 2.150 336 E HA 0.035 4.387 4.350 0.004 0.000 0.193 336 E C 2.110 178.753 176.600 0.070 0.000 0.985 336 E CA 1.405 57.846 56.400 0.068 0.000 0.814 336 E CB -0.658 29.094 29.700 0.087 0.000 0.752 336 E HN 0.647 nan 8.360 nan 0.000 0.466 337 V N -0.219 119.773 119.914 0.129 0.000 3.235 337 V HA 0.170 4.293 4.120 0.004 0.000 0.259 337 V C 2.699 178.831 176.094 0.063 0.000 1.133 337 V CA 1.899 64.259 62.300 0.100 0.000 1.128 337 V CB -0.076 31.904 31.823 0.261 0.000 0.757 337 V HN 0.655 nan 8.190 nan 0.000 0.469 338 R N 0.441 120.981 120.500 0.067 0.000 2.161 338 R HA -0.049 4.293 4.340 0.004 0.000 0.213 338 R C 1.939 178.263 176.300 0.040 0.000 1.055 338 R CA 1.461 57.594 56.100 0.056 0.000 0.996 338 R CB -0.796 29.533 30.300 0.049 0.000 0.901 338 R HN 0.830 nan 8.270 nan 0.000 0.456 339 Q N -0.139 119.679 119.800 0.029 0.000 2.137 339 Q HA 0.058 4.400 4.340 0.004 0.000 0.198 339 Q C 1.892 177.899 176.000 0.012 0.000 0.960 339 Q CA 1.748 57.565 55.803 0.023 0.000 0.847 339 Q CB -0.536 28.213 28.738 0.019 0.000 0.915 339 Q HN 0.222 nan 8.270 nan 0.000 0.448 340 V N 1.874 121.780 119.914 -0.012 0.000 2.261 340 V HA -0.288 3.834 4.120 0.004 0.000 0.246 340 V C 2.621 178.663 176.094 -0.087 0.000 1.047 340 V CA 2.368 64.635 62.300 -0.055 0.000 1.015 340 V CB -1.319 30.450 31.823 -0.089 0.000 0.642 340 V HN 0.785 nan 8.190 nan 0.000 0.446 341 T N -1.611 112.892 114.554 -0.084 0.000 2.788 341 T HA -0.332 4.021 4.350 0.004 0.000 0.268 341 T C 1.839 176.620 174.700 0.135 0.000 1.044 341 T CA 1.927 63.969 62.100 -0.096 0.000 1.139 341 T CB -0.431 68.451 68.868 0.025 0.000 0.867 341 T HN 0.544 nan 8.240 nan 0.000 0.454 342 Q N 0.791 120.664 119.800 0.121 0.000 2.124 342 Q HA -0.079 4.263 4.340 0.004 0.000 0.202 342 Q C 2.250 178.365 176.000 0.191 0.000 0.977 342 Q CA 1.539 57.434 55.803 0.154 0.000 0.850 342 Q CB -0.288 28.492 28.738 0.069 0.000 0.901 342 Q HN 0.589 nan 8.270 nan 0.000 0.429 343 S N 0.537 116.297 115.700 0.100 0.000 2.481 343 S HA -0.015 4.457 4.470 0.004 0.000 0.231 343 S C 1.760 176.403 174.600 0.073 0.000 0.996 343 S CA 0.374 58.623 58.200 0.082 0.000 0.942 343 S CB -0.022 63.195 63.200 0.028 0.000 0.768 343 S HN 0.339 nan 8.310 nan 0.000 0.520 344 L N -0.085 121.148 121.223 0.015 0.000 2.005 344 L HA -0.089 4.253 4.340 0.004 0.000 0.207 344 L C 2.021 178.910 176.870 0.033 0.000 1.072 344 L CA 1.408 56.175 54.840 -0.123 0.000 0.744 344 L CB -0.590 41.152 42.059 -0.529 0.000 0.895 344 L HN 0.273 nan 8.230 nan 0.000 0.433 345 F N 0.043 120.008 119.950 0.025 0.000 2.075 345 F HA -0.233 4.296 4.527 0.004 0.000 0.297 345 F C 2.810 178.702 175.800 0.154 0.000 1.113 345 F CA 1.479 59.398 58.000 -0.135 0.000 1.218 345 F CB -0.663 38.040 39.000 -0.495 0.000 0.984 345 F HN -0.004 nan 8.300 nan 0.000 0.472 346 R N 1.137 121.865 120.500 0.381 0.000 2.105 346 R HA -0.191 4.151 4.340 0.004 0.000 0.239 346 R C 1.909 178.345 176.300 0.227 0.000 1.135 346 R CA 2.048 58.343 56.100 0.324 0.000 0.967 346 R CB -1.281 29.159 30.300 0.233 0.000 0.861 346 R HN 0.414 nan 8.270 nan 0.000 0.442 347 D N -0.261 120.243 120.400 0.173 0.000 2.117 347 D HA -0.129 4.514 4.640 0.004 0.000 0.198 347 D C 1.591 177.972 176.300 0.136 0.000 0.982 347 D CA 1.470 55.544 54.000 0.125 0.000 0.828 347 D CB -0.029 40.820 40.800 0.081 0.000 0.967 347 D HN 0.316 nan 8.370 nan 0.000 0.464 348 A N 0.788 123.712 122.820 0.174 0.000 1.903 348 A HA -0.228 4.094 4.320 0.004 0.000 0.219 348 A C 2.295 179.926 177.584 0.078 0.000 1.191 348 A CA 1.662 53.788 52.037 0.148 0.000 0.638 348 A CB -0.807 18.279 19.000 0.143 0.000 0.823 348 A HN 0.311 nan 8.150 nan 0.000 0.451 349 I N 0.515 121.151 120.570 0.110 0.000 2.099 349 I HA -0.234 3.939 4.170 0.004 0.000 0.239 349 I C 1.973 178.134 176.117 0.074 0.000 1.066 349 I CA 1.913 63.260 61.300 0.079 0.000 1.324 349 I CB -0.593 37.505 38.000 0.164 0.000 1.037 349 I HN 0.307 nan 8.210 nan 0.000 0.401 350 D N -0.142 120.316 120.400 0.096 0.000 2.221 350 D HA -0.210 4.432 4.640 0.004 0.000 0.204 350 D C 2.291 178.624 176.300 0.056 0.000 0.982 350 D CA 0.806 54.852 54.000 0.076 0.000 0.857 350 D CB -0.220 40.628 40.800 0.080 0.000 0.934 350 D HN 0.308 nan 8.370 nan 0.000 0.475 351 R N 0.611 121.146 120.500 0.058 0.000 2.092 351 R HA -0.070 4.272 4.340 0.004 0.000 0.231 351 R C 2.414 178.730 176.300 0.027 0.000 1.119 351 R CA 0.618 56.746 56.100 0.047 0.000 0.970 351 R CB -0.122 30.215 30.300 0.063 0.000 0.864 351 R HN 0.170 nan 8.270 nan 0.000 0.440 352 I N 0.559 121.139 120.570 0.016 0.000 2.202 352 I HA -0.274 3.898 4.170 0.004 0.000 0.242 352 I C 2.265 178.380 176.117 -0.004 0.000 1.091 352 I CA 1.156 62.450 61.300 -0.010 0.000 1.368 352 I CB -0.223 37.754 38.000 -0.039 0.000 1.058 352 I HN 0.172 nan 8.210 nan 0.000 0.410 353 I N 1.385 121.963 120.570 0.013 0.000 2.226 353 I HA -0.315 3.858 4.170 0.004 0.000 0.245 353 I C 3.116 179.245 176.117 0.020 0.000 1.100 353 I CA 1.834 63.145 61.300 0.018 0.000 1.374 353 I CB -0.758 37.265 38.000 0.038 0.000 1.057 353 I HN 0.216 nan 8.210 nan 0.000 0.413 354 K N 0.835 121.249 120.400 0.024 0.000 2.097 354 K HA -0.123 4.199 4.320 0.004 0.000 0.205 354 K C 2.075 178.685 176.600 0.016 0.000 1.050 354 K CA 1.073 57.374 56.287 0.022 0.000 0.938 354 K CB -0.500 32.015 32.500 0.025 0.000 0.718 354 K HN 0.173 nan 8.250 nan 0.000 0.442 355 K N -0.049 120.358 120.400 0.012 0.000 2.057 355 K HA 0.075 4.397 4.320 0.004 0.000 0.206 355 K C 2.499 179.103 176.600 0.006 0.000 1.050 355 K CA 1.295 57.586 56.287 0.007 0.000 0.935 355 K CB -0.458 32.042 32.500 0.001 0.000 0.715 355 K HN 0.409 nan 8.250 nan 0.000 0.439 356 A N 1.921 124.743 122.820 0.002 0.000 1.969 356 A HA -0.118 4.205 4.320 0.004 0.000 0.218 356 A C 1.518 179.116 177.584 0.024 0.000 1.169 356 A CA 1.326 53.367 52.037 0.006 0.000 0.635 356 A CB -0.198 18.795 19.000 -0.012 0.000 0.810 356 A HN 0.289 nan 8.150 nan 0.000 0.445 357 N N -0.142 118.570 118.700 0.020 0.000 2.230 357 N HA -0.022 4.720 4.740 0.004 0.000 0.202 357 N C 1.544 177.064 175.510 0.018 0.000 1.119 357 N CA 0.897 53.960 53.050 0.022 0.000 0.851 357 N CB 0.281 38.781 38.487 0.021 0.000 0.990 357 N HN 0.634 nan 8.380 nan 0.000 0.497 358 S N 0.284 115.994 115.700 0.017 0.000 2.371 358 S HA 0.018 4.490 4.470 0.004 0.000 0.224 358 S C 0.858 175.465 174.600 0.011 0.000 1.029 358 S CA 0.469 58.676 58.200 0.013 0.000 0.978 358 S CB 0.018 63.224 63.200 0.011 0.000 0.833 358 S HN -0.008 nan 8.310 nan 0.000 0.466 359 I N 3.420 123.999 120.570 0.015 0.000 2.307 359 I HA 0.290 4.463 4.170 0.004 0.000 0.289 359 I C 1.443 177.563 176.117 0.006 0.000 1.021 359 I CA -0.472 60.834 61.300 0.010 0.000 1.224 359 I CB 0.631 38.640 38.000 0.016 0.000 1.376 359 I HN 0.428 nan 8.210 nan 0.000 0.470 360 S N 2.988 118.686 115.700 -0.004 0.000 2.428 360 S HA -0.069 4.404 4.470 0.004 0.000 0.230 360 S C 1.087 175.668 174.600 -0.031 0.000 1.014 360 S CA 0.428 58.621 58.200 -0.012 0.000 0.957 360 S CB -0.158 63.035 63.200 -0.012 0.000 0.784 360 S HN 0.699 nan 8.310 nan 0.000 0.499 361 T N 1.144 115.676 114.554 -0.036 0.000 2.913 361 T HA 0.578 4.930 4.350 0.004 0.000 0.287 361 T C -0.366 174.276 174.700 -0.096 0.000 1.008 361 T CA -0.853 61.209 62.100 -0.063 0.000 1.067 361 T CB 0.277 69.116 68.868 -0.049 0.000 0.996 361 T HN 0.291 nan 8.240 nan 0.000 0.513 362 I N 4.818 125.288 120.570 -0.166 0.000 2.392 362 I HA 0.334 4.506 4.170 0.004 0.000 0.295 362 I C -1.941 174.056 176.117 -0.199 0.000 0.985 362 I CA -2.587 58.529 61.300 -0.306 0.000 1.221 362 I CB 1.707 39.415 38.000 -0.485 0.000 1.366 362 I HN 0.538 nan 8.210 nan 0.000 0.467 363 P HA -0.023 nan 4.420 nan 0.000 0.264 363 P C 0.701 177.976 177.300 -0.042 0.000 1.183 363 P CA 0.026 63.104 63.100 -0.037 0.000 0.763 363 P CB 0.601 32.332 31.700 0.052 0.000 0.807 364 S N 2.160 117.852 115.700 -0.012 0.000 2.399 364 S HA -0.213 4.260 4.470 0.004 0.000 0.231 364 S C 1.238 175.868 174.600 0.049 0.000 1.022 364 S CA 1.427 59.629 58.200 0.002 0.000 0.983 364 S CB -1.183 62.016 63.200 -0.000 0.000 0.803 364 S HN 0.699 nan 8.310 nan 0.000 0.480 365 N N 0.879 119.625 118.700 0.076 0.000 2.398 365 N HA 0.045 4.787 4.740 0.004 0.000 0.188 365 N C -0.120 175.539 175.510 0.249 0.000 1.122 365 N CA 0.356 53.489 53.050 0.139 0.000 0.866 365 N CB -0.668 37.888 38.487 0.115 0.000 0.970 365 N HN 0.464 nan 8.380 nan 0.000 0.462 366 N N -0.508 118.311 118.700 0.199 0.000 2.735 366 N HA -0.159 4.583 4.740 0.004 0.000 0.248 366 N C -0.005 175.695 175.510 0.317 0.000 1.083 366 N CA 0.347 53.571 53.050 0.291 0.000 0.703 366 N CB -1.096 37.694 38.487 0.506 0.000 1.005 366 N HN 0.614 nan 8.380 nan 0.000 0.550 367 G N -0.966 107.963 108.800 0.216 0.000 2.702 367 G HA2 0.620 4.582 3.960 0.004 0.000 0.254 367 G HA3 0.620 4.582 3.960 0.004 0.000 0.254 367 G C 0.050 174.992 174.900 0.070 0.000 1.380 367 G CA -0.518 44.635 45.100 0.088 0.000 1.042 367 G HN 0.140 nan 8.290 nan 0.000 0.557 368 V N 0.804 120.706 119.914 -0.020 0.000 2.720 368 V HA 0.264 4.386 4.120 0.004 0.000 0.307 368 V C 1.170 177.265 176.094 0.002 0.000 1.071 368 V CA 0.666 62.934 62.300 -0.054 0.000 1.199 368 V CB 0.287 32.077 31.823 -0.055 0.000 0.900 368 V HN 1.010 nan 8.190 nan 0.000 0.494 369 T N 0.568 115.109 114.554 -0.023 0.000 2.949 369 T HA 0.455 4.807 4.350 0.004 0.000 0.287 369 T C 0.792 175.486 174.700 -0.010 0.000 1.034 369 T CA -0.253 61.859 62.100 0.021 0.000 1.018 369 T CB 1.883 70.788 68.868 0.061 0.000 1.135 369 T HN 0.591 nan 8.240 nan 0.000 0.532 370 E N 1.214 121.416 120.200 0.004 0.000 2.058 370 E HA -0.114 4.238 4.350 0.004 0.000 0.194 370 E C 2.284 178.873 176.600 -0.018 0.000 0.997 370 E CA 2.189 58.585 56.400 -0.007 0.000 0.801 370 E CB -1.031 28.670 29.700 0.001 0.000 0.746 370 E HN 0.804 nan 8.360 nan 0.000 0.450 371 A N -0.320 122.490 122.820 -0.017 0.000 1.917 371 A HA -0.255 4.067 4.320 0.004 0.000 0.219 371 A C 2.507 180.059 177.584 -0.052 0.000 1.182 371 A CA 2.478 54.498 52.037 -0.029 0.000 0.633 371 A CB -1.277 17.706 19.000 -0.029 0.000 0.819 371 A HN 0.427 nan 8.150 nan 0.000 0.448 372 T N -0.550 113.959 114.554 -0.074 0.000 2.777 372 T HA -0.091 4.262 4.350 0.004 0.000 0.266 372 T C 1.898 176.556 174.700 -0.069 0.000 1.040 372 T CA 1.467 63.510 62.100 -0.096 0.000 1.141 372 T CB -0.433 68.355 68.868 -0.133 0.000 0.868 372 T HN 0.172 nan 8.240 nan 0.000 0.444 373 V N 1.783 121.666 119.914 -0.053 0.000 2.287 373 V HA -0.214 3.908 4.120 0.004 0.000 0.248 373 V C 2.350 178.425 176.094 -0.032 0.000 1.053 373 V CA 2.184 64.460 62.300 -0.040 0.000 1.027 373 V CB -0.666 31.138 31.823 -0.031 0.000 0.646 373 V HN 0.518 nan 8.190 nan 0.000 0.447 374 D N -0.356 120.028 120.400 -0.026 0.000 2.097 374 D HA -0.177 4.465 4.640 0.004 0.000 0.195 374 D C 2.158 178.454 176.300 -0.007 0.000 0.989 374 D CA 1.925 55.916 54.000 -0.015 0.000 0.827 374 D CB -0.119 40.675 40.800 -0.009 0.000 0.966 374 D HN 0.389 nan 8.370 nan 0.000 0.456 375 T N 0.039 114.580 114.554 -0.023 0.000 2.720 375 T HA -0.154 4.198 4.350 0.004 0.000 0.268 375 T C 1.775 176.460 174.700 -0.026 0.000 1.037 375 T CA 1.212 63.294 62.100 -0.029 0.000 1.144 375 T CB -0.125 68.703 68.868 -0.068 0.000 0.864 375 T HN 0.176 nan 8.240 nan 0.000 0.444 376 M N 1.687 121.266 119.600 -0.036 0.000 2.200 376 M HA 0.014 4.497 4.480 0.004 0.000 0.265 376 M C 2.758 179.058 176.300 -0.001 0.000 1.066 376 M CA 1.240 56.523 55.300 -0.028 0.000 1.127 376 M CB -1.551 31.023 32.600 -0.042 0.000 1.379 376 M HN 0.412 nan 8.290 nan 0.000 0.420 377 S N 0.275 115.972 115.700 -0.005 0.000 2.368 377 S HA -0.192 4.280 4.470 0.004 0.000 0.225 377 S C 2.137 176.744 174.600 0.012 0.000 1.030 377 S CA 1.335 59.530 58.200 -0.009 0.000 0.999 377 S CB -0.515 62.669 63.200 -0.025 0.000 0.844 377 S HN 0.492 nan 8.310 nan 0.000 0.459 378 R N 0.412 120.948 120.500 0.060 0.000 2.062 378 R HA 0.069 4.411 4.340 0.004 0.000 0.231 378 R C 2.118 178.626 176.300 0.347 0.000 1.136 378 R CA 1.295 57.501 56.100 0.177 0.000 0.948 378 R CB -0.589 29.856 30.300 0.243 0.000 0.845 378 R HN 0.369 nan 8.270 nan 0.000 0.430 379 L N 1.234 122.591 121.223 0.224 0.000 2.187 379 L HA -0.120 4.223 4.340 0.004 0.000 0.213 379 L C 2.514 179.518 176.870 0.222 0.000 1.100 379 L CA 1.690 56.646 54.840 0.194 0.000 0.765 379 L CB -0.680 41.374 42.059 -0.009 0.000 0.904 379 L HN 0.240 nan 8.230 nan 0.000 0.437 380 R N -0.857 119.725 120.500 0.136 0.000 2.115 380 R HA -0.138 4.204 4.340 0.004 0.000 0.226 380 R C 2.410 178.783 176.300 0.120 0.000 1.100 380 R CA 1.063 57.221 56.100 0.097 0.000 0.980 380 R CB 0.084 30.404 30.300 0.035 0.000 0.875 380 R HN 0.106 nan 8.270 nan 0.000 0.445 381 K N -0.148 120.302 120.400 0.082 0.000 2.001 381 K HA -0.082 4.240 4.320 0.004 0.000 0.208 381 K C 1.889 178.642 176.600 0.255 0.000 1.048 381 K CA 1.694 57.929 56.287 -0.086 0.000 0.932 381 K CB -0.808 31.232 32.500 -0.768 0.000 0.715 381 K HN 0.249 nan 8.250 nan 0.000 0.437 382 F N 2.121 122.329 119.950 0.429 0.000 2.115 382 F HA -0.246 4.282 4.527 0.003 0.000 0.300 382 F C 2.736 178.720 175.800 0.308 0.000 1.092 382 F CA 1.851 60.142 58.000 0.486 0.000 1.245 382 F CB -0.849 38.335 39.000 0.306 0.000 0.995 382 F HN 0.241 nan 8.300 nan 0.000 0.481 383 S N -0.446 115.496 115.700 0.404 0.000 2.537 383 S HA -0.145 4.327 4.470 0.004 0.000 0.240 383 S C 1.374 176.089 174.600 0.192 0.000 0.981 383 S CA 1.109 59.454 58.200 0.242 0.000 0.948 383 S CB -0.642 62.654 63.200 0.160 0.000 0.759 383 S HN 0.577 nan 8.310 nan 0.000 0.531 384 E N -0.535 119.823 120.200 0.264 0.000 2.474 384 E HA 0.074 4.426 4.350 0.004 0.000 0.194 384 E C -0.453 176.187 176.600 0.066 0.000 1.041 384 E CA 0.320 56.819 56.400 0.164 0.000 0.874 384 E CB 0.093 29.909 29.700 0.193 0.000 0.914 384 E HN 0.707 nan 8.360 nan 0.000 0.498 385 Y N -0.260 120.061 120.300 0.035 0.000 2.634 385 Y HA 0.211 4.763 4.550 0.004 0.000 0.292 385 Y C 1.568 177.354 175.900 -0.189 0.000 0.996 385 Y CA -0.419 57.612 58.100 -0.115 0.000 1.165 385 Y CB -0.106 38.206 38.460 -0.248 0.000 1.194 385 Y HN -0.080 nan 8.280 nan 0.000 0.585 386 K N -0.075 120.347 120.400 0.036 0.000 2.127 386 K HA -0.336 3.986 4.320 0.004 0.000 0.208 386 K C 1.745 178.322 176.600 -0.040 0.000 1.047 386 K CA 2.189 58.491 56.287 0.025 0.000 0.927 386 K CB -1.673 30.846 32.500 0.031 0.000 0.716 386 K HN 0.665 nan 8.250 nan 0.000 0.450 387 N N 0.636 119.292 118.700 -0.074 0.000 2.106 387 N HA 0.026 4.768 4.740 0.004 0.000 0.188 387 N C 2.658 178.080 175.510 -0.147 0.000 1.029 387 N CA 1.746 54.742 53.050 -0.090 0.000 0.848 387 N CB -1.088 37.355 38.487 -0.073 0.000 1.007 387 N HN 0.658 nan 8.380 nan 0.000 0.423 388 G N -0.289 108.357 108.800 -0.256 0.000 2.404 388 G HA2 -0.195 3.767 3.960 0.004 0.000 0.215 388 G HA3 -0.195 3.767 3.960 0.004 0.000 0.215 388 G C 1.940 176.565 174.900 -0.459 0.000 1.174 388 G CA 1.500 46.329 45.100 -0.452 0.000 0.780 388 G HN 0.656 nan 8.290 nan 0.000 0.537 389 C N -0.118 118.905 119.300 -0.463 0.000 2.413 389 C HA -0.008 4.454 4.460 0.004 0.000 0.277 389 C C 2.723 177.737 174.990 0.040 0.000 1.228 389 C CA 0.628 59.699 59.018 0.088 0.000 1.731 389 C CB -1.107 26.782 27.740 0.249 0.000 2.042 389 C HN 0.388 nan 8.230 nan 0.000 0.468 390 L N 1.670 122.868 121.223 -0.042 0.000 2.012 390 L HA -0.008 4.334 4.340 0.004 0.000 0.210 390 L C 2.572 179.259 176.870 -0.305 0.000 1.073 390 L CA 2.327 57.107 54.840 -0.101 0.000 0.748 390 L CB -1.338 40.676 42.059 -0.076 0.000 0.891 390 L HN 0.390 nan 8.230 nan 0.000 0.431 391 G N -1.605 107.045 108.800 -0.250 0.000 2.432 391 G HA2 -0.223 3.739 3.960 0.004 0.000 0.219 391 G HA3 -0.223 3.739 3.960 0.004 0.000 0.219 391 G C 1.539 176.340 174.900 -0.165 0.000 1.135 391 G CA 0.674 45.615 45.100 -0.265 0.000 0.767 391 G HN 0.571 nan 8.290 nan 0.000 0.550 392 A N 0.343 123.125 122.820 -0.063 0.000 2.119 392 A HA 0.197 4.519 4.320 0.004 0.000 0.217 392 A C 2.153 179.658 177.584 -0.132 0.000 1.153 392 A CA 0.984 53.012 52.037 -0.015 0.000 0.692 392 A CB -0.233 18.869 19.000 0.171 0.000 0.799 392 A HN 0.294 nan 8.150 nan 0.000 0.458 393 M N 0.474 120.005 119.600 -0.115 0.000 2.686 393 M HA -0.009 4.473 4.480 0.004 0.000 0.246 393 M C 0.808 177.221 176.300 0.187 0.000 1.096 393 M CA 0.274 55.594 55.300 0.033 0.000 1.076 393 M CB -2.093 30.647 32.600 0.233 0.000 1.504 393 M HN 0.594 nan 8.290 nan 0.000 0.524 394 D N 0.862 121.365 120.400 0.172 0.000 2.401 394 D HA 0.401 5.044 4.640 0.004 0.000 0.254 394 D C 1.103 177.450 176.300 0.078 0.000 1.192 394 D CA 0.779 54.909 54.000 0.218 0.000 0.885 394 D CB -0.625 40.259 40.800 0.140 0.000 1.147 394 D HN 0.571 nan 8.370 nan 0.000 0.478 395 N N -1.183 117.546 118.700 0.048 0.000 2.927 395 N HA -0.019 4.723 4.740 0.004 0.000 0.220 395 N C 1.586 177.081 175.510 -0.025 0.000 0.845 395 N CA 1.815 54.866 53.050 0.002 0.000 1.089 395 N CB -2.392 36.099 38.487 0.007 0.000 0.994 395 N HN 2.297 nan 8.380 nan 0.000 0.616 396 I N 1.309 121.867 120.570 -0.020 0.000 2.815 396 I HA 0.579 4.751 4.170 0.004 0.000 0.291 396 I C 1.177 177.231 176.117 -0.104 0.000 1.209 396 I CA 1.025 62.290 61.300 -0.058 0.000 1.431 396 I CB -0.190 37.770 38.000 -0.066 0.000 1.351 396 I HN 1.419 nan 8.210 nan 0.000 0.585 397 T N 1.693 116.110 114.554 -0.227 0.000 2.858 397 T HA 0.540 4.892 4.350 0.004 0.000 0.285 397 T C 0.914 175.066 174.700 -0.913 0.000 1.052 397 T CA -0.295 61.578 62.100 -0.378 0.000 1.009 397 T CB 1.374 70.083 68.868 -0.266 0.000 1.241 397 T HN 0.721 nan 8.240 nan 0.000 0.542 398 R N -0.172 119.756 120.500 -0.953 0.000 2.189 398 R HA 0.010 4.352 4.340 0.004 0.000 0.218 398 R C 1.324 176.883 176.300 -1.236 0.000 1.074 398 R CA 0.994 56.184 56.100 -1.517 0.000 0.991 398 R CB -0.073 29.809 30.300 -0.697 0.000 0.883 398 R HN 0.626 nan 8.270 nan 0.000 0.457 399 E N -0.041 119.762 120.200 -0.662 0.000 2.285 399 E HA -0.033 4.319 4.350 0.004 0.000 0.194 399 E C 0.988 177.400 176.600 -0.314 0.000 0.997 399 E CA 0.772 56.940 56.400 -0.387 0.000 0.845 399 E CB -0.049 29.548 29.700 -0.172 0.000 0.782 399 E HN 0.430 nan 8.360 nan 0.000 0.491 400 N N -0.400 118.081 118.700 -0.365 0.000 2.573 400 N HA -0.111 4.631 4.740 0.004 0.000 0.187 400 N C 0.705 176.242 175.510 0.044 0.000 1.107 400 N CA 0.967 53.931 53.050 -0.144 0.000 0.918 400 N CB 0.030 38.446 38.487 -0.119 0.000 0.966 400 N HN 0.383 nan 8.380 nan 0.000 0.448 401 W N -0.581 120.732 121.300 0.021 0.000 2.701 401 W HA 0.409 5.072 4.660 0.006 0.000 0.254 401 W C -0.355 176.194 176.519 0.049 0.000 1.017 401 W CA -0.502 56.895 57.345 0.087 0.000 1.326 401 W CB -0.193 29.390 29.460 0.205 0.000 0.881 401 W HN -0.308 nan 8.180 nan 0.000 0.647 402 L N 3.252 124.498 121.223 0.039 0.000 2.395 402 L HA 0.397 4.740 4.340 0.004 0.000 0.269 402 L C -1.774 175.114 176.870 0.030 0.000 1.133 402 L CA -1.741 53.098 54.840 -0.001 0.000 0.812 402 L CB 0.368 42.149 42.059 -0.463 0.000 1.125 402 L HN -0.417 nan 8.230 nan 0.000 0.452 403 P HA 0.050 nan 4.420 nan 0.000 0.272 403 P C 0.341 177.722 177.300 0.134 0.000 1.230 403 P CA -0.355 62.817 63.100 0.120 0.000 0.788 403 P CB 0.727 32.515 31.700 0.147 0.000 0.949 404 S N 0.007 115.777 115.700 0.117 0.000 2.419 404 S HA -0.229 4.243 4.470 0.004 0.000 0.233 404 S C 1.925 176.615 174.600 0.150 0.000 1.016 404 S CA 1.430 59.702 58.200 0.120 0.000 0.974 404 S CB -1.948 61.300 63.200 0.079 0.000 0.786 404 S HN 0.566 nan 8.310 nan 0.000 0.492 405 N N 0.864 119.656 118.700 0.153 0.000 2.025 405 N HA -0.146 4.596 4.740 0.004 0.000 0.194 405 N C 0.830 176.482 175.510 0.238 0.000 1.044 405 N CA 1.241 54.384 53.050 0.155 0.000 0.851 405 N CB -1.357 37.215 38.487 0.142 0.000 1.036 405 N HN 0.808 nan 8.380 nan 0.000 0.422 406 Y N 0.494 120.865 120.300 0.118 0.000 2.781 406 Y HA -0.236 4.315 4.550 0.002 0.000 0.128 406 Y C -0.783 175.213 175.900 0.159 0.000 1.777 406 Y CA 0.058 58.243 58.100 0.141 0.000 1.159 406 Y CB -0.945 37.533 38.460 0.030 0.000 1.782 406 Y HN 0.317 nan 8.280 nan 0.000 0.304 407 K N 6.472 127.210 120.400 0.564 0.000 2.389 407 K HA 0.110 4.432 4.320 0.004 0.000 0.261 407 K C 0.763 177.637 176.600 0.456 0.000 1.014 407 K CA 0.043 56.532 56.287 0.337 0.000 0.920 407 K CB 1.607 34.230 32.500 0.204 0.000 1.149 407 K HN 0.811 nan 8.250 nan 0.000 0.444 408 E N 2.977 123.362 120.200 0.308 0.000 2.136 408 E HA -0.378 3.974 4.350 0.004 0.000 0.208 408 E C 1.519 178.301 176.600 0.304 0.000 1.035 408 E CA 2.514 59.104 56.400 0.317 0.000 0.838 408 E CB 0.007 29.781 29.700 0.123 0.000 0.748 408 E HN 0.616 nan 8.360 nan 0.000 0.459 409 K N 0.029 120.540 120.400 0.184 0.000 2.515 409 K HA -0.104 4.218 4.320 0.004 0.000 0.196 409 K C 1.238 177.888 176.600 0.083 0.000 1.038 409 K CA 1.497 57.856 56.287 0.120 0.000 0.967 409 K CB 0.094 32.640 32.500 0.077 0.000 0.780 409 K HN 0.198 nan 8.250 nan 0.000 0.483 410 E N -0.173 120.069 120.200 0.071 0.000 2.465 410 E HA 0.067 4.419 4.350 0.004 0.000 0.191 410 E C -0.837 175.474 176.600 -0.481 0.000 1.053 410 E CA -0.106 56.180 56.400 -0.191 0.000 0.869 410 E CB 0.190 29.724 29.700 -0.277 0.000 0.977 410 E HN 0.293 nan 8.360 nan 0.000 0.483 411 Y N -1.134 119.214 120.300 0.079 0.000 2.570 411 Y HA 0.146 4.699 4.550 0.004 0.000 0.345 411 Y C 1.273 177.205 175.900 0.052 0.000 1.014 411 Y CA -1.017 57.121 58.100 0.063 0.000 1.063 411 Y CB 1.497 40.005 38.460 0.079 0.000 1.272 411 Y HN -0.175 nan 8.280 nan 0.000 0.477 412 T N -1.478 113.188 114.554 0.187 0.000 3.163 412 T HA 0.174 4.527 4.350 0.004 0.000 0.252 412 T C 0.023 174.792 174.700 0.115 0.000 1.056 412 T CA -0.189 61.979 62.100 0.113 0.000 0.947 412 T CB -0.343 68.565 68.868 0.067 0.000 1.016 412 T HN 0.297 nan 8.240 nan 0.000 0.554 413 L N 2.511 123.826 121.223 0.153 0.000 2.455 413 L HA 0.351 4.693 4.340 0.004 0.000 0.272 413 L C -0.402 176.525 176.870 0.095 0.000 1.174 413 L CA 0.431 55.339 54.840 0.113 0.000 0.869 413 L CB 0.334 42.458 42.059 0.107 0.000 1.130 413 L HN 0.264 nan 8.230 nan 0.000 0.474 414 Q N 3.161 123.004 119.800 0.071 0.000 2.321 414 Q HA 0.320 4.662 4.340 0.004 0.000 0.270 414 Q C 0.072 176.101 176.000 0.047 0.000 1.032 414 Q CA -0.186 55.652 55.803 0.058 0.000 0.784 414 Q CB 1.229 29.996 28.738 0.050 0.000 1.264 414 Q HN 0.804 nan 8.270 nan 0.000 0.448 415 N N 1.216 119.941 118.700 0.042 0.000 2.453 415 N HA 0.136 4.878 4.740 0.004 0.000 0.302 415 N C 0.403 175.930 175.510 0.028 0.000 1.241 415 N CA 0.836 53.905 53.050 0.032 0.000 1.129 415 N CB -0.460 38.042 38.487 0.026 0.000 1.482 415 N HN 0.709 nan 8.380 nan 0.000 0.494 416 E N 0.087 120.305 120.200 0.030 0.000 2.499 416 E HA 0.664 5.016 4.350 0.004 0.000 0.207 416 E C 0.823 177.437 176.600 0.024 0.000 1.034 416 E CA 0.212 56.628 56.400 0.027 0.000 1.098 416 E CB -0.831 28.888 29.700 0.031 0.000 1.148 416 E HN 2.223 nan 8.360 nan 0.000 0.447 417 A N 0.297 123.130 122.820 0.021 0.000 1.550 417 A HA 0.141 4.463 4.320 0.004 0.000 0.204 417 A C 0.086 177.681 177.584 0.018 0.000 1.224 417 A CA 1.014 53.061 52.037 0.016 0.000 0.680 417 A CB -2.029 16.979 19.000 0.013 0.000 1.156 417 A HN 1.497 nan 8.150 nan 0.000 0.204 418 L N 0.256 121.490 121.223 0.018 0.000 2.388 418 L HA 0.758 5.100 4.340 0.004 0.000 0.264 418 L C 0.105 176.983 176.870 0.013 0.000 0.998 418 L CA -1.461 53.391 54.840 0.020 0.000 0.817 418 L CB 1.450 43.526 42.059 0.029 0.000 1.338 418 L HN 0.458 nan 8.230 nan 0.000 0.414 419 N N 1.809 120.515 118.700 0.010 0.000 2.484 419 N HA 0.050 4.792 4.740 0.004 0.000 0.295 419 N C 0.982 176.489 175.510 -0.005 0.000 1.240 419 N CA 1.063 54.112 53.050 -0.001 0.000 1.085 419 N CB 0.122 38.607 38.487 -0.003 0.000 1.465 419 N HN 0.810 nan 8.380 nan 0.000 0.496 420 W N 1.375 122.671 121.300 -0.007 0.000 2.632 420 W HA 0.038 4.700 4.660 0.004 0.000 0.248 420 W C 1.800 178.297 176.519 -0.036 0.000 1.259 420 W CA 0.749 58.089 57.345 -0.009 0.000 1.288 420 W CB -1.212 28.240 29.460 -0.012 0.000 1.136 420 W HN 0.725 nan 8.180 nan 0.000 0.640 421 E N 0.176 120.344 120.200 -0.054 0.000 2.474 421 E HA 0.099 4.451 4.350 0.004 0.000 0.194 421 E C 0.656 177.159 176.600 -0.160 0.000 1.041 421 E CA 0.511 56.851 56.400 -0.100 0.000 0.874 421 E CB -0.344 29.307 29.700 -0.082 0.000 0.914 421 E HN 0.508 nan 8.360 nan 0.000 0.498 422 D N -0.666 119.676 120.400 -0.097 0.000 2.304 422 D HA 0.051 4.693 4.640 0.004 0.000 0.250 422 D C 0.540 176.799 176.300 -0.068 0.000 1.107 422 D CA -0.384 53.565 54.000 -0.085 0.000 0.885 422 D CB 0.670 41.465 40.800 -0.009 0.000 1.192 422 D HN 0.256 nan 8.370 nan 0.000 0.436 423 H N 3.350 122.436 119.070 0.028 0.000 2.357 423 H HA -0.064 4.493 4.556 0.003 0.000 0.301 423 H C 1.353 176.707 175.328 0.044 0.000 1.082 423 H CA 0.886 56.953 56.048 0.030 0.000 1.342 423 H CB 0.304 30.078 29.762 0.020 0.000 1.389 423 H HN 0.521 nan 8.280 nan 0.000 0.511 424 N N 0.604 119.404 118.700 0.167 0.000 2.223 424 N HA -0.108 4.634 4.740 0.004 0.000 0.185 424 N C 2.072 177.642 175.510 0.100 0.000 1.016 424 N CA 0.797 53.916 53.050 0.115 0.000 0.863 424 N CB -0.107 38.432 38.487 0.087 0.000 0.983 424 N HN 0.123 nan 8.380 nan 0.000 0.429 425 V N 1.829 121.796 119.914 0.088 0.000 2.379 425 V HA -0.119 4.004 4.120 0.004 0.000 0.245 425 V C 2.479 178.645 176.094 0.120 0.000 1.044 425 V CA 0.981 63.331 62.300 0.083 0.000 1.036 425 V CB -0.417 31.441 31.823 0.058 0.000 0.664 425 V HN 0.191 nan 8.190 nan 0.000 0.453 426 L N -0.833 120.474 121.223 0.141 0.000 2.017 426 L HA -0.181 4.161 4.340 0.004 0.000 0.208 426 L C 2.434 179.460 176.870 0.261 0.000 1.073 426 L CA 1.308 56.285 54.840 0.228 0.000 0.745 426 L CB -0.474 41.706 42.059 0.202 0.000 0.894 426 L HN 0.339 nan 8.230 nan 0.000 0.432 427 L N -0.747 120.580 121.223 0.174 0.000 1.994 427 L HA -0.214 4.128 4.340 0.004 0.000 0.208 427 L C 2.765 179.718 176.870 0.138 0.000 1.071 427 L CA 2.085 57.013 54.840 0.147 0.000 0.745 427 L CB -0.804 41.339 42.059 0.139 0.000 0.892 427 L HN 0.204 nan 8.230 nan 0.000 0.431 428 S N -1.418 114.344 115.700 0.104 0.000 2.372 428 S HA -0.335 4.137 4.470 0.004 0.000 0.227 428 S C 2.344 176.968 174.600 0.040 0.000 1.044 428 S CA 1.850 60.082 58.200 0.054 0.000 1.050 428 S CB -1.121 62.108 63.200 0.049 0.000 0.901 428 S HN 0.747 nan 8.310 nan 0.000 0.447 429 C N 0.623 119.986 119.300 0.106 0.000 2.413 429 C HA -0.090 4.372 4.460 0.004 0.000 0.276 429 C C 2.305 177.327 174.990 0.053 0.000 1.236 429 C CA 1.209 60.312 59.018 0.142 0.000 1.735 429 C CB -2.059 25.853 27.740 0.286 0.000 2.031 429 C HN 0.748 nan 8.230 nan 0.000 0.474 430 F N 1.724 121.521 119.950 -0.255 0.000 2.091 430 F HA -0.130 4.399 4.527 0.004 0.000 0.299 430 F C 1.937 177.463 175.800 -0.457 0.000 1.103 430 F CA 2.224 59.753 58.000 -0.786 0.000 1.228 430 F CB -0.642 37.749 39.000 -1.016 0.000 0.984 430 F HN 0.264 nan 8.300 nan 0.000 0.477 431 I N -0.534 119.749 120.570 -0.479 0.000 2.179 431 I HA -0.322 3.850 4.170 0.004 0.000 0.242 431 I C 2.485 178.367 176.117 -0.391 0.000 1.088 431 I CA 1.516 62.510 61.300 -0.509 0.000 1.357 431 I CB -0.919 36.953 38.000 -0.213 0.000 1.051 431 I HN 0.095 nan 8.210 nan 0.000 0.409 432 S N 0.509 116.074 115.700 -0.224 0.000 2.368 432 S HA -0.190 4.282 4.470 0.004 0.000 0.225 432 S C 1.585 176.125 174.600 -0.100 0.000 1.030 432 S CA 1.452 59.577 58.200 -0.126 0.000 0.999 432 S CB -0.340 62.837 63.200 -0.040 0.000 0.844 432 S HN 0.443 nan 8.310 nan 0.000 0.459 433 D N 0.726 121.060 120.400 -0.110 0.000 2.178 433 D HA -0.036 4.606 4.640 0.004 0.000 0.202 433 D C 1.988 178.224 176.300 -0.107 0.000 0.974 433 D CA 0.677 54.696 54.000 0.030 0.000 0.841 433 D CB -0.441 40.429 40.800 0.116 0.000 0.953 433 D HN 0.360 nan 8.370 nan 0.000 0.478 434 C N 0.511 119.574 119.300 -0.395 0.000 2.446 434 C HA -0.025 4.437 4.460 0.004 0.000 0.277 434 C C 2.855 177.697 174.990 -0.246 0.000 1.275 434 C CA 0.021 58.796 59.018 -0.406 0.000 1.727 434 C CB -0.844 26.486 27.740 -0.683 0.000 2.010 434 C HN 0.326 nan 8.230 nan 0.000 0.486 435 I N 0.821 121.258 120.570 -0.222 0.000 2.353 435 I HA -0.151 4.021 4.170 0.004 0.000 0.248 435 I C 2.074 178.116 176.117 -0.125 0.000 1.119 435 I CA 1.366 62.569 61.300 -0.162 0.000 1.417 435 I CB -0.566 37.349 38.000 -0.143 0.000 1.078 435 I HN 0.303 nan 8.210 nan 0.000 0.421 436 D N 0.603 120.948 120.400 -0.092 0.000 2.117 436 D HA -0.140 4.502 4.640 0.004 0.000 0.197 436 D C 2.229 178.437 176.300 -0.153 0.000 0.987 436 D CA 1.554 55.499 54.000 -0.091 0.000 0.829 436 D CB -0.366 40.409 40.800 -0.041 0.000 0.961 436 D HN 0.235 nan 8.370 nan 0.000 0.460 437 T N 1.285 115.761 114.554 -0.130 0.000 2.788 437 T HA -0.132 4.220 4.350 0.004 0.000 0.268 437 T C 1.909 176.542 174.700 -0.113 0.000 1.044 437 T CA 0.560 62.588 62.100 -0.119 0.000 1.139 437 T CB -0.248 68.597 68.868 -0.038 0.000 0.867 437 T HN 0.052 nan 8.240 nan 0.000 0.454 438 L N 1.463 122.611 121.223 -0.126 0.000 2.027 438 L HA 0.139 4.481 4.340 0.004 0.000 0.206 438 L C 2.567 179.335 176.870 -0.170 0.000 1.074 438 L CA 1.936 56.694 54.840 -0.136 0.000 0.745 438 L CB -1.127 40.842 42.059 -0.151 0.000 0.898 438 L HN 0.187 nan 8.230 nan 0.000 0.433 439 A N -0.718 121.990 122.820 -0.187 0.000 1.845 439 A HA -0.153 4.170 4.320 0.004 0.000 0.215 439 A C 2.227 179.697 177.584 -0.190 0.000 1.195 439 A CA 2.292 54.180 52.037 -0.248 0.000 0.616 439 A CB -1.277 17.614 19.000 -0.182 0.000 0.832 439 A HN 0.313 nan 8.150 nan 0.000 0.443 440 V N 0.648 120.499 119.914 -0.105 0.000 2.407 440 V HA -0.276 3.846 4.120 0.004 0.000 0.248 440 V C 2.142 178.208 176.094 -0.047 0.000 1.055 440 V CA 2.359 64.627 62.300 -0.055 0.000 1.049 440 V CB -1.221 30.541 31.823 -0.102 0.000 0.662 440 V HN 0.616 nan 8.190 nan 0.000 0.455 441 N N -0.391 118.270 118.700 -0.065 0.000 2.270 441 N HA -0.063 4.679 4.740 0.004 0.000 0.181 441 N C 1.505 177.007 175.510 -0.014 0.000 1.016 441 N CA 0.560 53.592 53.050 -0.030 0.000 0.870 441 N CB -0.153 38.316 38.487 -0.030 0.000 0.979 441 N HN 0.247 nan 8.380 nan 0.000 0.431 442 L N 1.299 122.489 121.223 -0.056 0.000 2.109 442 L HA -0.026 4.316 4.340 0.004 0.000 0.207 442 L C 2.147 179.064 176.870 0.078 0.000 1.086 442 L CA 1.567 56.396 54.840 -0.018 0.000 0.760 442 L CB -0.602 41.322 42.059 -0.225 0.000 0.910 442 L HN 0.238 nan 8.230 nan 0.000 0.437 443 E N -0.556 119.638 120.200 -0.009 0.000 2.077 443 E HA -0.277 4.075 4.350 0.004 0.000 0.193 443 E C 2.396 179.058 176.600 0.103 0.000 0.989 443 E CA 1.024 57.461 56.400 0.061 0.000 0.800 443 E CB -0.018 29.710 29.700 0.047 0.000 0.746 443 E HN 0.365 nan 8.360 nan 0.000 0.452 444 R N 0.783 121.325 120.500 0.070 0.000 2.083 444 R HA -0.167 4.176 4.340 0.004 0.000 0.237 444 R C 2.534 178.870 176.300 0.061 0.000 1.137 444 R CA 1.683 57.822 56.100 0.066 0.000 0.951 444 R CB -0.157 30.169 30.300 0.045 0.000 0.851 444 R HN -0.063 nan 8.270 nan 0.000 0.434 445 K N 0.541 120.979 120.400 0.062 0.000 2.097 445 K HA -0.096 4.226 4.320 0.004 0.000 0.206 445 K C 1.773 178.396 176.600 0.038 0.000 1.049 445 K CA 1.599 57.917 56.287 0.052 0.000 0.933 445 K CB -0.224 32.316 32.500 0.066 0.000 0.717 445 K HN 0.297 nan 8.250 nan 0.000 0.442 446 A N 1.146 124.011 122.820 0.075 0.000 1.898 446 A HA -0.155 4.167 4.320 0.004 0.000 0.216 446 A C 2.155 179.740 177.584 0.002 0.000 1.181 446 A CA 1.329 53.370 52.037 0.008 0.000 0.620 446 A CB -0.416 18.644 19.000 0.100 0.000 0.819 446 A HN 0.480 nan 8.150 nan 0.000 0.442 447 Q N -0.675 119.160 119.800 0.058 0.000 2.119 447 Q HA -0.064 4.278 4.340 0.004 0.000 0.201 447 Q C 2.004 178.018 176.000 0.024 0.000 0.972 447 Q CA 1.336 57.176 55.803 0.061 0.000 0.847 447 Q CB -0.243 28.556 28.738 0.101 0.000 0.903 447 Q HN 0.739 nan 8.270 nan 0.000 0.433 448 I N 0.301 120.883 120.570 0.019 0.000 2.315 448 I HA -0.239 3.934 4.170 0.004 0.000 0.248 448 I C 2.299 178.404 176.117 -0.020 0.000 1.117 448 I CA 0.810 62.114 61.300 0.007 0.000 1.404 448 I CB -0.259 37.748 38.000 0.013 0.000 1.071 448 I HN 0.144 nan 8.210 nan 0.000 0.419 449 A N 0.681 123.476 122.820 -0.042 0.000 1.929 449 A HA -0.062 4.260 4.320 0.004 0.000 0.216 449 A C 2.212 179.731 177.584 -0.109 0.000 1.176 449 A CA 1.192 53.185 52.037 -0.073 0.000 0.628 449 A CB -0.506 18.435 19.000 -0.099 0.000 0.816 449 A HN 0.383 nan 8.150 nan 0.000 0.444 450 L N -1.928 119.205 121.223 -0.150 0.000 2.307 450 L HA 0.215 4.557 4.340 0.004 0.000 0.211 450 L C 0.791 177.553 176.870 -0.181 0.000 1.099 450 L CA 0.435 55.106 54.840 -0.281 0.000 0.816 450 L CB -0.052 41.681 42.059 -0.543 0.000 0.952 450 L HN 0.289 nan 8.230 nan 0.000 0.455 451 M N -0.354 119.211 119.600 -0.058 0.000 2.389 451 M HA 0.233 4.715 4.480 0.004 0.000 0.206 451 M C -1.926 174.381 176.300 0.012 0.000 0.976 451 M CA -1.367 53.944 55.300 0.019 0.000 0.648 451 M CB 1.484 34.134 32.600 0.084 0.000 1.474 451 M HN -0.241 nan 8.290 nan 0.000 0.398 452 P HA -0.166 nan 4.420 nan 0.000 0.217 452 P C 0.274 177.580 177.300 0.010 0.000 1.151 452 P CA 1.712 64.812 63.100 -0.001 0.000 0.849 452 P CB 0.063 31.759 31.700 -0.007 0.000 0.787 453 N N -2.073 116.635 118.700 0.014 0.000 2.412 453 N HA -0.021 4.722 4.740 0.004 0.000 0.184 453 N C 0.447 175.969 175.510 0.021 0.000 1.101 453 N CA 0.237 53.297 53.050 0.016 0.000 0.881 453 N CB -0.109 38.387 38.487 0.015 0.000 0.969 453 N HN 0.186 nan 8.380 nan 0.000 0.459 454 Q N 0.807 120.623 119.800 0.027 0.000 2.214 454 Q HA 0.152 4.494 4.340 0.004 0.000 0.251 454 Q C -0.363 175.656 176.000 0.032 0.000 0.936 454 Q CA -0.214 55.607 55.803 0.031 0.000 0.894 454 Q CB 1.342 30.104 28.738 0.041 0.000 1.252 454 Q HN 0.278 nan 8.270 nan 0.000 0.448 455 E N 2.772 122.990 120.200 0.031 0.000 2.259 455 E HA 0.221 4.574 4.350 0.004 0.000 0.281 455 E C -2.088 174.536 176.600 0.041 0.000 1.037 455 E CA -1.690 54.730 56.400 0.033 0.000 0.854 455 E CB 0.624 30.341 29.700 0.029 0.000 1.051 455 E HN 0.172 nan 8.360 nan 0.000 0.409 456 P HA 0.017 nan 4.420 nan 0.000 0.264 456 P C -1.067 176.270 177.300 0.063 0.000 1.193 456 P CA 0.200 63.337 63.100 0.061 0.000 0.763 456 P CB 0.465 32.201 31.700 0.061 0.000 0.810 457 D N 3.345 123.790 120.400 0.075 0.000 2.460 457 D HA 0.188 4.830 4.640 0.004 0.000 0.268 457 D C -0.430 175.935 176.300 0.109 0.000 1.153 457 D CA -0.523 53.519 54.000 0.070 0.000 0.929 457 D CB 0.114 40.943 40.800 0.048 0.000 1.015 457 D HN 0.057 nan 8.370 nan 0.000 0.502 458 V N 0.113 120.094 119.914 0.113 0.000 2.953 458 V HA 0.748 4.870 4.120 0.004 0.000 0.304 458 V C 1.095 177.276 176.094 0.145 0.000 1.073 458 V CA -0.339 62.053 62.300 0.154 0.000 1.064 458 V CB 1.027 32.913 31.823 0.106 0.000 1.047 458 V HN 0.730 nan 8.190 nan 0.000 0.478 459 A N 1.788 124.719 122.820 0.185 0.000 2.791 459 A HA -0.264 4.059 4.320 0.004 0.000 0.292 459 A C 0.394 178.056 177.584 0.130 0.000 1.487 459 A CA 1.401 53.499 52.037 0.101 0.000 0.760 459 A CB -2.504 16.516 19.000 0.032 0.000 1.031 459 A HN 1.519 nan 8.150 nan 0.000 0.503 460 N N -0.729 118.100 118.700 0.215 0.000 2.640 460 N HA 0.461 5.203 4.740 0.004 0.000 0.262 460 N C -2.360 173.075 175.510 -0.126 0.000 1.174 460 N CA -1.599 51.486 53.050 0.059 0.000 0.791 460 N CB 1.064 39.564 38.487 0.023 0.000 1.279 460 N HN 0.009 nan 8.380 nan 0.000 0.535 461 P HA 0.009 nan 4.420 nan 0.000 0.228 461 P C -0.075 177.048 177.300 -0.296 0.000 1.151 461 P CA 1.085 63.937 63.100 -0.413 0.000 0.770 461 P CB 0.139 31.806 31.700 -0.054 0.000 0.786 462 N N -1.739 116.861 118.700 -0.168 0.000 2.236 462 N HA 0.026 4.768 4.740 0.004 0.000 0.196 462 N C 0.165 175.610 175.510 -0.109 0.000 1.114 462 N CA -0.132 52.849 53.050 -0.114 0.000 0.859 462 N CB 0.071 38.521 38.487 -0.062 0.000 0.982 462 N HN -0.061 nan 8.380 nan 0.000 0.493 463 S N 0.989 116.609 115.700 -0.133 0.000 2.571 463 S HA -0.012 4.460 4.470 0.004 0.000 0.297 463 S C 1.442 175.985 174.600 -0.094 0.000 1.234 463 S CA -0.401 57.744 58.200 -0.092 0.000 1.120 463 S CB 0.321 63.474 63.200 -0.078 0.000 0.923 463 S HN 0.388 nan 8.310 nan 0.000 0.504 464 S N 4.275 119.935 115.700 -0.067 0.000 2.436 464 S HA -0.021 4.451 4.470 0.004 0.000 0.228 464 S C 2.068 176.633 174.600 -0.057 0.000 1.014 464 S CA 0.686 58.847 58.200 -0.065 0.000 0.950 464 S CB -0.604 62.566 63.200 -0.050 0.000 0.784 464 S HN 0.880 nan 8.310 nan 0.000 0.504 465 K N 1.865 122.242 120.400 -0.040 0.000 2.148 465 K HA 0.092 4.414 4.320 0.004 0.000 0.204 465 K C 1.157 177.746 176.600 -0.019 0.000 1.050 465 K CA 1.270 57.543 56.287 -0.022 0.000 0.942 465 K CB -1.140 31.357 32.500 -0.005 0.000 0.724 465 K HN 0.536 nan 8.250 nan 0.000 0.446 466 N N 1.551 120.235 118.700 -0.027 0.000 2.399 466 N HA 0.008 4.750 4.740 0.004 0.000 0.259 466 N C -0.104 175.364 175.510 -0.071 0.000 1.160 466 N CA -0.074 52.974 53.050 -0.005 0.000 0.946 466 N CB 1.061 39.543 38.487 -0.008 0.000 1.156 466 N HN 0.172 nan 8.380 nan 0.000 0.489 467 K N 2.439 122.763 120.400 -0.127 0.000 2.404 467 K HA 0.070 4.393 4.320 0.004 0.000 0.194 467 K C -0.068 176.194 176.600 -0.565 0.000 1.023 467 K CA 0.251 56.333 56.287 -0.340 0.000 1.094 467 K CB 0.291 32.540 32.500 -0.418 0.000 0.841 467 K HN 0.598 nan 8.250 nan 0.000 0.523 468 H N -0.125 118.947 119.070 0.004 0.000 2.492 468 H HA 0.253 4.812 4.556 0.004 0.000 0.264 468 H C 0.786 176.148 175.328 0.057 0.000 1.150 468 H CA -0.255 55.808 56.048 0.025 0.000 0.962 468 H CB 0.645 30.428 29.762 0.036 0.000 1.766 468 H HN 0.048 nan 8.280 nan 0.000 0.589 469 K N 0.819 121.264 120.400 0.075 0.000 2.103 469 K HA -0.210 4.112 4.320 0.004 0.000 0.207 469 K C 2.013 178.731 176.600 0.196 0.000 1.048 469 K CA 1.234 57.596 56.287 0.125 0.000 0.930 469 K CB 0.273 32.688 32.500 -0.141 0.000 0.716 469 K HN 0.313 nan 8.250 nan 0.000 0.444 470 Q N 1.265 121.105 119.800 0.067 0.000 2.020 470 Q HA -0.216 4.126 4.340 0.004 0.000 0.202 470 Q C 2.305 178.194 176.000 -0.184 0.000 0.982 470 Q CA 1.583 57.382 55.803 -0.006 0.000 0.838 470 Q CB -0.023 28.694 28.738 -0.035 0.000 0.899 470 Q HN 0.207 nan 8.270 nan 0.000 0.423 471 R N 0.028 120.398 120.500 -0.216 0.000 2.081 471 R HA -0.118 4.224 4.340 0.004 0.000 0.235 471 R C 2.232 178.555 176.300 0.039 0.000 1.131 471 R CA 1.544 57.468 56.100 -0.294 0.000 0.960 471 R CB -0.284 30.029 30.300 0.022 0.000 0.856 471 R HN 0.372 nan 8.270 nan 0.000 0.436 472 I N 0.355 121.020 120.570 0.157 0.000 2.226 472 I HA -0.162 4.010 4.170 0.004 0.000 0.245 472 I C 2.503 178.748 176.117 0.213 0.000 1.100 472 I CA 1.416 62.863 61.300 0.245 0.000 1.374 472 I CB -0.662 37.526 38.000 0.314 0.000 1.057 472 I HN 0.428 nan 8.210 nan 0.000 0.413 473 G N 0.797 109.762 108.800 0.274 0.000 2.476 473 G HA2 -0.336 3.626 3.960 0.004 0.000 0.218 473 G HA3 -0.336 3.626 3.960 0.004 0.000 0.218 473 G C 1.615 176.594 174.900 0.130 0.000 1.164 473 G CA 0.735 45.982 45.100 0.245 0.000 0.768 473 G HN 0.326 nan 8.290 nan 0.000 0.560 474 F N 0.841 120.778 119.950 -0.023 0.000 2.102 474 F HA -0.015 4.515 4.527 0.004 0.000 0.298 474 F C 2.170 177.991 175.800 0.035 0.000 1.105 474 F CA 1.353 59.338 58.000 -0.026 0.000 1.239 474 F CB -0.510 38.402 39.000 -0.147 0.000 0.991 474 F HN 0.141 nan 8.300 nan 0.000 0.474 475 F N 1.080 120.955 119.950 -0.124 0.000 2.069 475 F HA -0.251 4.278 4.527 0.004 0.000 0.298 475 F C 2.106 177.717 175.800 -0.315 0.000 1.113 475 F CA 1.717 59.591 58.000 -0.210 0.000 1.214 475 F CB -0.856 38.096 39.000 -0.080 0.000 0.978 475 F HN -0.053 nan 8.300 nan 0.000 0.474 476 I N 0.137 120.397 120.570 -0.516 0.000 2.226 476 I HA -0.255 3.917 4.170 0.004 0.000 0.245 476 I C 2.460 178.229 176.117 -0.579 0.000 1.100 476 I CA 0.883 61.706 61.300 -0.795 0.000 1.374 476 I CB -1.602 35.655 38.000 -1.237 0.000 1.057 476 I HN 0.207 nan 8.210 nan 0.000 0.413 477 L N -0.097 120.889 121.223 -0.395 0.000 2.046 477 L HA -0.169 4.173 4.340 0.004 0.000 0.208 477 L C 2.551 179.231 176.870 -0.317 0.000 1.077 477 L CA 1.694 56.377 54.840 -0.262 0.000 0.747 477 L CB -1.127 40.857 42.059 -0.126 0.000 0.896 477 L HN 0.211 nan 8.230 nan 0.000 0.432 478 M N -0.757 118.567 119.600 -0.461 0.000 2.149 478 M HA -0.203 4.279 4.480 0.004 0.000 0.261 478 M C 1.923 178.037 176.300 -0.310 0.000 1.064 478 M CA 1.431 56.483 55.300 -0.412 0.000 1.102 478 M CB -1.418 30.871 32.600 -0.519 0.000 1.369 478 M HN 0.318 nan 8.290 nan 0.000 0.408 479 N N 0.157 118.623 118.700 -0.389 0.000 2.250 479 N HA 0.018 4.761 4.740 0.004 0.000 0.181 479 N C 1.731 177.085 175.510 -0.259 0.000 1.017 479 N CA 0.774 53.620 53.050 -0.339 0.000 0.866 479 N CB -0.165 38.037 38.487 -0.475 0.000 0.985 479 N HN 0.252 nan 8.380 nan 0.000 0.429 480 L N 0.135 121.197 121.223 -0.269 0.000 2.275 480 L HA -0.105 4.237 4.340 0.004 0.000 0.215 480 L C 1.723 178.516 176.870 -0.128 0.000 1.119 480 L CA 0.924 55.653 54.840 -0.185 0.000 0.790 480 L CB -0.497 41.463 42.059 -0.165 0.000 0.919 480 L HN 0.252 nan 8.230 nan 0.000 0.443 481 T N 0.117 114.590 114.554 -0.135 0.000 2.788 481 T HA -0.184 4.169 4.350 0.004 0.000 0.268 481 T C 1.770 176.425 174.700 -0.076 0.000 1.044 481 T CA 1.213 63.259 62.100 -0.091 0.000 1.139 481 T CB -0.113 68.699 68.868 -0.094 0.000 0.867 481 T HN 0.162 nan 8.240 nan 0.000 0.454 482 L N 1.111 122.276 121.223 -0.095 0.000 2.109 482 L HA 0.086 4.428 4.340 0.004 0.000 0.207 482 L C 2.357 179.187 176.870 -0.068 0.000 1.086 482 L CA 1.269 56.064 54.840 -0.076 0.000 0.760 482 L CB -0.619 41.388 42.059 -0.086 0.000 0.910 482 L HN 0.031 nan 8.230 nan 0.000 0.437 483 V N 0.111 119.974 119.914 -0.086 0.000 2.287 483 V HA -0.327 3.796 4.120 0.004 0.000 0.248 483 V C 2.619 178.683 176.094 -0.050 0.000 1.053 483 V CA 2.055 64.308 62.300 -0.078 0.000 1.027 483 V CB -0.683 31.079 31.823 -0.101 0.000 0.646 483 V HN 0.622 nan 8.190 nan 0.000 0.447 484 E N -0.047 120.130 120.200 -0.039 0.000 2.051 484 E HA -0.272 4.080 4.350 0.004 0.000 0.192 484 E C 2.248 178.850 176.600 0.003 0.000 0.991 484 E CA 1.725 58.122 56.400 -0.006 0.000 0.799 484 E CB -0.194 29.504 29.700 -0.003 0.000 0.748 484 E HN 0.681 nan 8.360 nan 0.000 0.449 485 Q N -0.209 119.584 119.800 -0.012 0.000 2.050 485 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 485 Q C 2.184 178.182 176.000 -0.003 0.000 0.980 485 Q CA 1.366 57.165 55.803 -0.007 0.000 0.840 485 Q CB -0.093 28.635 28.738 -0.016 0.000 0.898 485 Q HN 0.393 nan 8.270 nan 0.000 0.424 486 I N 0.186 120.749 120.570 -0.012 0.000 2.286 486 I HA -0.200 3.972 4.170 0.004 0.000 0.248 486 I C 2.280 178.398 176.117 0.003 0.000 1.115 486 I CA 1.051 62.346 61.300 -0.009 0.000 1.392 486 I CB -1.016 36.972 38.000 -0.021 0.000 1.065 486 I HN 0.069 nan 8.210 nan 0.000 0.418 487 V N 1.223 121.139 119.914 0.004 0.000 2.270 487 V HA -0.257 3.865 4.120 0.004 0.000 0.245 487 V C 3.048 179.173 176.094 0.052 0.000 1.043 487 V CA 2.335 64.646 62.300 0.018 0.000 1.014 487 V CB -1.312 30.516 31.823 0.010 0.000 0.645 487 V HN 0.541 nan 8.190 nan 0.000 0.447 488 E N 0.199 120.436 120.200 0.062 0.000 2.035 488 E HA -0.312 4.041 4.350 0.004 0.000 0.204 488 E C 1.873 178.496 176.600 0.039 0.000 1.025 488 E CA 1.906 58.342 56.400 0.061 0.000 0.835 488 E CB -0.753 28.969 29.700 0.037 0.000 0.764 488 E HN 0.541 nan 8.360 nan 0.000 0.457 489 K N 0.514 120.929 120.400 0.024 0.000 3.233 489 K HA 0.429 4.751 4.320 0.004 0.000 0.283 489 K C -0.211 176.401 176.600 0.019 0.000 1.209 489 K CA 0.515 56.812 56.287 0.017 0.000 1.197 489 K CB -1.176 31.329 32.500 0.009 0.000 1.431 489 K HN 0.552 nan 8.250 nan 0.000 0.326 490 S N -0.820 114.897 115.700 0.029 0.000 2.615 490 S HA 0.204 4.676 4.470 0.004 0.000 0.268 490 S C 0.384 175.008 174.600 0.040 0.000 1.146 490 S CA -0.478 57.741 58.200 0.031 0.000 0.818 490 S CB 1.584 64.802 63.200 0.030 0.000 1.111 490 S HN 0.307 nan 8.310 nan 0.000 0.465 491 E N 1.408 121.634 120.200 0.043 0.000 2.338 491 E HA 0.054 4.406 4.350 0.004 0.000 0.197 491 E C 1.467 178.099 176.600 0.052 0.000 1.007 491 E CA 1.416 57.844 56.400 0.048 0.000 0.849 491 E CB -0.428 29.302 29.700 0.051 0.000 0.774 491 E HN 0.637 nan 8.360 nan 0.000 0.506 492 L N 0.297 121.549 121.223 0.047 0.000 2.131 492 L HA -0.177 4.165 4.340 0.004 0.000 0.210 492 L C 2.275 179.151 176.870 0.010 0.000 1.092 492 L CA 1.311 56.166 54.840 0.025 0.000 0.759 492 L CB -0.567 41.497 42.059 0.008 0.000 0.903 492 L HN 0.230 nan 8.230 nan 0.000 0.435 493 N N 0.395 119.129 118.700 0.056 0.000 2.104 493 N HA -0.197 4.546 4.740 0.004 0.000 0.190 493 N C 1.766 177.383 175.510 0.179 0.000 1.024 493 N CA 1.486 54.624 53.050 0.147 0.000 0.853 493 N CB -0.082 38.493 38.487 0.146 0.000 1.008 493 N HN 0.247 nan 8.380 nan 0.000 0.424 494 L N -0.603 120.681 121.223 0.102 0.000 2.131 494 L HA 0.028 4.370 4.340 0.004 0.000 0.206 494 L C 2.089 178.998 176.870 0.066 0.000 1.087 494 L CA 0.620 55.514 54.840 0.090 0.000 0.767 494 L CB -0.305 41.792 42.059 0.063 0.000 0.917 494 L HN 0.238 nan 8.230 nan 0.000 0.441 495 M N -0.588 119.038 119.600 0.043 0.000 2.549 495 M HA -0.137 4.346 4.480 0.004 0.000 0.260 495 M C 1.655 177.954 176.300 -0.002 0.000 1.076 495 M CA 1.422 56.743 55.300 0.034 0.000 1.090 495 M CB 0.004 32.632 32.600 0.047 0.000 1.418 495 M HN 0.238 nan 8.290 nan 0.000 0.486 496 L N -0.704 120.480 121.223 -0.065 0.000 2.638 496 L HA 0.339 4.681 4.340 0.004 0.000 0.232 496 L C 1.051 177.878 176.870 -0.072 0.000 1.099 496 L CA -0.671 54.068 54.840 -0.168 0.000 0.883 496 L CB -0.051 41.742 42.059 -0.443 0.000 1.136 496 L HN 0.085 nan 8.230 nan 0.000 0.492 497 A N 0.750 123.630 122.820 0.099 0.000 2.608 497 A HA 0.332 4.654 4.320 0.004 0.000 0.239 497 A C 1.207 178.878 177.584 0.145 0.000 1.018 497 A CA 1.178 53.358 52.037 0.239 0.000 0.766 497 A CB -0.684 18.405 19.000 0.149 0.000 0.928 497 A HN 0.560 nan 8.150 nan 0.000 0.512 498 G N 1.145 110.041 108.800 0.160 0.000 2.662 498 G HA2 -0.235 3.727 3.960 0.004 0.000 0.236 498 G HA3 -0.235 3.727 3.960 0.004 0.000 0.236 498 G C 0.893 175.848 174.900 0.091 0.000 1.212 498 G CA 0.518 45.676 45.100 0.097 0.000 0.968 498 G HN 0.916 nan 8.290 nan 0.000 0.576 499 E N 1.333 121.570 120.200 0.063 0.000 2.265 499 E HA -0.050 4.302 4.350 0.004 0.000 0.196 499 E C 2.486 179.108 176.600 0.038 0.000 0.996 499 E CA 1.672 58.104 56.400 0.052 0.000 0.832 499 E CB -0.727 29.001 29.700 0.047 0.000 0.756 499 E HN 0.651 nan 8.360 nan 0.000 0.491 500 G N 0.574 109.379 108.800 0.009 0.000 2.511 500 G HA2 -0.272 3.691 3.960 0.004 0.000 0.216 500 G HA3 -0.272 3.691 3.960 0.004 0.000 0.216 500 G C 1.387 176.239 174.900 -0.079 0.000 1.218 500 G CA 0.884 45.943 45.100 -0.068 0.000 0.788 500 G HN 0.349 nan 8.290 nan 0.000 0.560 501 H N 0.681 119.757 119.070 0.011 0.000 2.456 501 H HA -0.016 4.543 4.556 0.004 0.000 0.296 501 H C 2.982 178.315 175.328 0.009 0.000 1.079 501 H CA 1.385 57.437 56.048 0.007 0.000 1.322 501 H CB -0.058 29.708 29.762 0.008 0.000 1.388 501 H HN 0.302 nan 8.280 nan 0.000 0.538 502 S N 0.368 116.143 115.700 0.125 0.000 2.368 502 S HA -0.072 4.400 4.470 0.004 0.000 0.224 502 S C 2.154 176.787 174.600 0.055 0.000 1.029 502 S CA 0.672 58.919 58.200 0.079 0.000 0.988 502 S CB 0.043 63.282 63.200 0.065 0.000 0.838 502 S HN 0.432 nan 8.310 nan 0.000 0.462 503 R N 0.469 120.994 120.500 0.043 0.000 2.115 503 R HA 0.030 4.372 4.340 0.004 0.000 0.230 503 R C 2.225 178.541 176.300 0.026 0.000 1.111 503 R CA 0.769 56.889 56.100 0.034 0.000 0.976 503 R CB -0.434 29.885 30.300 0.031 0.000 0.870 503 R HN 0.265 nan 8.270 nan 0.000 0.445 504 L N 1.429 122.665 121.223 0.021 0.000 2.093 504 L HA -0.105 4.237 4.340 0.004 0.000 0.208 504 L C 1.755 178.646 176.870 0.035 0.000 1.085 504 L CA 1.877 56.727 54.840 0.018 0.000 0.755 504 L CB -0.335 41.734 42.059 0.015 0.000 0.904 504 L HN 0.002 nan 8.230 nan 0.000 0.435 505 E N 0.034 120.262 120.200 0.048 0.000 2.106 505 E HA -0.159 4.193 4.350 0.004 0.000 0.192 505 E C 2.328 178.946 176.600 0.031 0.000 0.984 505 E CA 0.920 57.345 56.400 0.041 0.000 0.806 505 E CB -0.298 29.428 29.700 0.044 0.000 0.750 505 E HN 0.544 nan 8.360 nan 0.000 0.458 506 R N 0.228 120.745 120.500 0.028 0.000 2.096 506 R HA -0.087 4.255 4.340 0.004 0.000 0.235 506 R C 2.380 178.682 176.300 0.004 0.000 1.127 506 R CA 0.618 56.728 56.100 0.017 0.000 0.968 506 R CB -0.374 29.940 30.300 0.022 0.000 0.861 506 R HN 0.089 nan 8.270 nan 0.000 0.440 507 L N 1.683 122.918 121.223 0.019 0.000 2.056 507 L HA -0.150 4.192 4.340 0.004 0.000 0.207 507 L C 1.808 178.724 176.870 0.076 0.000 1.078 507 L CA 1.827 56.689 54.840 0.037 0.000 0.749 507 L CB -0.203 41.885 42.059 0.048 0.000 0.901 507 L HN -0.026 nan 8.230 nan 0.000 0.433 508 K N -0.659 119.779 120.400 0.062 0.000 2.097 508 K HA -0.208 4.114 4.320 0.004 0.000 0.205 508 K C 2.140 178.774 176.600 0.056 0.000 1.050 508 K CA 1.337 57.670 56.287 0.076 0.000 0.938 508 K CB -0.162 32.364 32.500 0.044 0.000 0.718 508 K HN 0.267 nan 8.250 nan 0.000 0.442 509 K N 1.742 122.155 120.400 0.021 0.000 2.057 509 K HA -0.185 4.137 4.320 0.004 0.000 0.207 509 K C 2.275 178.860 176.600 -0.026 0.000 1.049 509 K CA 1.178 57.471 56.287 0.010 0.000 0.931 509 K CB -0.017 32.488 32.500 0.007 0.000 0.714 509 K HN -0.008 nan 8.250 nan 0.000 0.440 510 R N -0.302 120.126 120.500 -0.119 0.000 2.091 510 R HA -0.192 4.151 4.340 0.004 0.000 0.238 510 R C 1.680 177.762 176.300 -0.364 0.000 1.136 510 R CA 1.945 57.881 56.100 -0.272 0.000 0.959 510 R CB -0.349 29.642 30.300 -0.515 0.000 0.856 510 R HN 0.346 nan 8.270 nan 0.000 0.437 511 Y N -0.242 120.017 120.300 -0.068 0.000 2.519 511 Y HA 0.059 4.611 4.550 0.003 0.000 0.287 511 Y C 2.015 177.944 175.900 0.049 0.000 1.128 511 Y CA 0.298 58.325 58.100 -0.121 0.000 1.282 511 Y CB 0.165 38.489 38.460 -0.226 0.000 1.027 511 Y HN 0.036 nan 8.280 nan 0.000 0.551 512 I N -1.419 119.236 120.570 0.142 0.000 2.286 512 I HA -0.266 3.906 4.170 0.004 0.000 0.245 512 I C 2.594 178.803 176.117 0.155 0.000 1.104 512 I CA 1.052 62.435 61.300 0.139 0.000 1.397 512 I CB -0.293 37.761 38.000 0.090 0.000 1.072 512 I HN 0.077 nan 8.210 nan 0.000 0.417 513 S N -0.031 115.748 115.700 0.132 0.000 2.383 513 S HA -0.231 4.241 4.470 0.004 0.000 0.229 513 S C 2.113 176.834 174.600 0.202 0.000 1.030 513 S CA 1.543 59.824 58.200 0.135 0.000 1.002 513 S CB -0.290 62.966 63.200 0.094 0.000 0.829 513 S HN 0.340 nan 8.310 nan 0.000 0.467 514 Y N 1.534 121.853 120.300 0.032 0.000 2.145 514 Y HA -0.012 4.540 4.550 0.004 0.000 0.286 514 Y C 2.457 178.414 175.900 0.095 0.000 1.145 514 Y CA 1.406 59.547 58.100 0.067 0.000 1.148 514 Y CB -0.544 37.997 38.460 0.135 0.000 0.981 514 Y HN 0.289 nan 8.280 nan 0.000 0.507 515 M N -1.521 118.255 119.600 0.293 0.000 2.279 515 M HA -0.146 4.336 4.480 0.004 0.000 0.264 515 M C 2.087 178.548 176.300 0.268 0.000 1.062 515 M CA 1.284 56.722 55.300 0.229 0.000 1.099 515 M CB -0.398 32.331 32.600 0.216 0.000 1.394 515 M HN 0.183 nan 8.290 nan 0.000 0.426 516 V N -0.109 119.951 119.914 0.242 0.000 3.506 516 V HA -0.090 4.033 4.120 0.004 0.000 0.263 516 V C 2.220 178.478 176.094 0.274 0.000 1.203 516 V CA 1.366 63.845 62.300 0.299 0.000 1.133 516 V CB -0.211 31.706 31.823 0.156 0.000 0.802 516 V HN 0.574 nan 8.190 nan 0.000 0.459 517 S N 0.272 116.060 115.700 0.146 0.000 2.365 517 S HA -0.289 4.183 4.470 0.004 0.000 0.225 517 S C 1.639 176.261 174.600 0.037 0.000 1.039 517 S CA 2.004 60.237 58.200 0.055 0.000 1.033 517 S CB -0.786 62.385 63.200 -0.048 0.000 0.887 517 S HN 0.649 nan 8.310 nan 0.000 0.447 518 D N 0.747 121.141 120.400 -0.009 0.000 2.182 518 D HA -0.071 4.571 4.640 0.004 0.000 0.201 518 D C 1.418 177.630 176.300 -0.146 0.000 0.986 518 D CA 1.073 54.993 54.000 -0.133 0.000 0.847 518 D CB -0.499 40.151 40.800 -0.250 0.000 0.942 518 D HN 0.667 nan 8.370 nan 0.000 0.467 519 W N 1.367 122.667 121.300 0.001 0.000 2.381 519 W HA -0.015 4.647 4.660 0.003 0.000 0.301 519 W C 2.636 179.175 176.519 0.033 0.000 1.205 519 W CA 0.480 57.839 57.345 0.024 0.000 1.285 519 W CB -0.247 29.236 29.460 0.037 0.000 1.133 519 W HN -0.095 nan 8.180 nan 0.000 0.521 520 R N 0.195 120.831 120.500 0.228 0.000 2.091 520 R HA -0.174 4.169 4.340 0.004 0.000 0.238 520 R C 1.573 177.916 176.300 0.072 0.000 1.136 520 R CA 1.792 57.970 56.100 0.129 0.000 0.959 520 R CB -0.793 29.554 30.300 0.078 0.000 0.856 520 R HN 0.159 nan 8.270 nan 0.000 0.437 521 D N 0.883 121.301 120.400 0.029 0.000 2.117 521 D HA -0.158 4.484 4.640 0.004 0.000 0.197 521 D C 1.856 178.158 176.300 0.004 0.000 0.987 521 D CA 0.804 54.798 54.000 -0.009 0.000 0.829 521 D CB -0.290 40.481 40.800 -0.049 0.000 0.961 521 D HN 0.050 nan 8.370 nan 0.000 0.460 522 L N 0.954 122.188 121.223 0.018 0.000 1.989 522 L HA -0.190 4.152 4.340 0.004 0.000 0.211 522 L C 2.399 179.355 176.870 0.143 0.000 1.071 522 L CA 2.448 57.322 54.840 0.057 0.000 0.749 522 L CB -1.224 40.865 42.059 0.051 0.000 0.890 522 L HN 0.175 nan 8.230 nan 0.000 0.431 523 T N -3.021 111.638 114.554 0.174 0.000 2.867 523 T HA -0.042 4.310 4.350 0.004 0.000 0.268 523 T C 1.892 176.611 174.700 0.031 0.000 1.057 523 T CA 0.910 63.096 62.100 0.144 0.000 1.136 523 T CB -0.897 68.069 68.868 0.164 0.000 0.874 523 T HN 0.384 nan 8.240 nan 0.000 0.466 524 A N 2.433 125.259 122.820 0.010 0.000 1.902 524 A HA -0.088 4.234 4.320 0.004 0.000 0.217 524 A C 2.333 179.873 177.584 -0.073 0.000 1.181 524 A CA 1.718 53.724 52.037 -0.051 0.000 0.623 524 A CB -0.949 18.026 19.000 -0.042 0.000 0.818 524 A HN 0.499 nan 8.150 nan 0.000 0.443 525 N N -0.357 118.322 118.700 -0.036 0.000 2.120 525 N HA -0.123 4.619 4.740 0.004 0.000 0.188 525 N C 1.530 177.004 175.510 -0.060 0.000 1.024 525 N CA 1.358 54.385 53.050 -0.038 0.000 0.852 525 N CB -0.441 38.039 38.487 -0.011 0.000 1.003 525 N HN 0.414 nan 8.380 nan 0.000 0.424 526 L N 0.463 121.651 121.223 -0.059 0.000 2.046 526 L HA 0.013 4.355 4.340 0.004 0.000 0.208 526 L C 2.080 178.823 176.870 -0.212 0.000 1.077 526 L CA 1.531 56.260 54.840 -0.186 0.000 0.747 526 L CB -0.569 41.341 42.059 -0.248 0.000 0.896 526 L HN 0.236 nan 8.230 nan 0.000 0.432 527 M N -1.098 118.399 119.600 -0.171 0.000 2.159 527 M HA -0.200 4.282 4.480 0.004 0.000 0.263 527 M C 1.525 177.660 176.300 -0.275 0.000 1.063 527 M CA 1.878 57.054 55.300 -0.207 0.000 1.110 527 M CB -0.279 32.161 32.600 -0.267 0.000 1.374 527 M HN 0.284 nan 8.290 nan 0.000 0.411 528 D N -0.025 120.238 120.400 -0.229 0.000 2.178 528 D HA -0.109 4.533 4.640 0.004 0.000 0.202 528 D C 2.123 178.413 176.300 -0.017 0.000 0.974 528 D CA 1.735 55.635 54.000 -0.166 0.000 0.841 528 D CB -0.172 40.561 40.800 -0.111 0.000 0.953 528 D HN 0.518 nan 8.370 nan 0.000 0.478 529 S N -0.225 115.465 115.700 -0.017 0.000 2.461 529 S HA -0.043 4.429 4.470 0.004 0.000 0.228 529 S C 2.084 176.750 174.600 0.110 0.000 1.005 529 S CA 0.368 58.585 58.200 0.028 0.000 0.942 529 S CB -0.181 63.010 63.200 -0.016 0.000 0.776 529 S HN 0.043 nan 8.310 nan 0.000 0.514 530 V N 0.665 120.678 119.914 0.166 0.000 2.446 530 V HA 0.035 4.157 4.120 0.004 0.000 0.244 530 V C 2.210 178.530 176.094 0.376 0.000 1.039 530 V CA 1.284 63.780 62.300 0.327 0.000 1.045 530 V CB -0.908 31.132 31.823 0.362 0.000 0.681 530 V HN 0.371 nan 8.190 nan 0.000 0.459 531 F N 0.479 120.463 119.950 0.057 0.000 2.046 531 F HA -0.130 4.399 4.527 0.004 0.000 0.297 531 F C 2.237 178.061 175.800 0.040 0.000 1.123 531 F CA 1.316 59.340 58.000 0.039 0.000 1.199 531 F CB -0.941 38.072 39.000 0.022 0.000 0.972 531 F HN 0.047 nan 8.300 nan 0.000 0.474 532 I N -0.184 120.535 120.570 0.248 0.000 2.502 532 I HA -0.295 3.877 4.170 0.004 0.000 0.258 532 I C 1.598 177.779 176.117 0.106 0.000 1.172 532 I CA 1.938 63.321 61.300 0.138 0.000 1.430 532 I CB -0.450 37.609 38.000 0.098 0.000 1.086 532 I HN 0.140 nan 8.210 nan 0.000 0.440 533 D N -0.457 120.021 120.400 0.131 0.000 2.349 533 D HA 0.009 4.651 4.640 0.004 0.000 0.214 533 D C 0.817 177.186 176.300 0.115 0.000 1.063 533 D CA 0.246 54.315 54.000 0.114 0.000 0.847 533 D CB 0.387 41.262 40.800 0.126 0.000 0.933 533 D HN 0.004 nan 8.370 nan 0.000 0.513 534 S N -0.592 115.164 115.700 0.094 0.000 2.525 534 S HA 0.144 4.616 4.470 0.004 0.000 0.242 534 S C 0.870 175.461 174.600 -0.015 0.000 1.164 534 S CA -0.451 57.772 58.200 0.038 0.000 1.154 534 S CB 0.778 63.982 63.200 0.007 0.000 0.875 534 S HN 0.098 nan 8.310 nan 0.000 0.482 535 S N 1.190 116.891 115.700 0.002 0.000 2.398 535 S HA 0.286 4.758 4.470 0.004 0.000 0.220 535 S C 1.395 175.986 174.600 -0.015 0.000 1.046 535 S CA 0.805 58.996 58.200 -0.014 0.000 0.953 535 S CB -0.176 63.025 63.200 0.002 0.000 0.856 535 S HN 0.644 nan 8.310 nan 0.000 0.506 536 G N 1.059 109.856 108.800 -0.004 0.000 2.829 536 G HA2 0.371 4.333 3.960 0.004 0.000 0.173 536 G HA3 0.371 4.333 3.960 0.004 0.000 0.173 536 G C -0.726 174.167 174.900 -0.011 0.000 1.476 536 G CA -0.586 44.509 45.100 -0.008 0.000 1.072 536 G HN 0.398 nan 8.290 nan 0.000 0.577 537 K N 0.551 120.945 120.400 -0.010 0.000 2.380 537 K HA 0.094 4.416 4.320 0.004 0.000 0.267 537 K C 0.322 176.918 176.600 -0.007 0.000 0.990 537 K CA 0.050 56.329 56.287 -0.013 0.000 0.946 537 K CB 0.607 33.099 32.500 -0.013 0.000 0.937 537 K HN 0.271 nan 8.250 nan 0.000 0.491 538 K N 1.395 121.786 120.400 -0.015 0.000 2.489 538 K HA -0.074 4.249 4.320 0.004 0.000 0.278 538 K C 0.035 176.642 176.600 0.012 0.000 1.000 538 K CA 0.225 56.508 56.287 -0.007 0.000 1.012 538 K CB 0.530 33.009 32.500 -0.034 0.000 0.903 538 K HN 0.488 nan 8.250 nan 0.000 0.485 539 S N 3.025 118.758 115.700 0.056 0.000 2.549 539 S HA 0.052 4.524 4.470 0.004 0.000 0.286 539 S C 0.355 174.956 174.600 0.002 0.000 1.314 539 S CA -0.047 58.179 58.200 0.043 0.000 1.062 539 S CB 0.438 63.684 63.200 0.075 0.000 0.865 539 S HN 0.558 nan 8.310 nan 0.000 0.498 540 K N 2.629 123.013 120.400 -0.026 0.000 2.413 540 K HA 0.146 4.468 4.320 0.004 0.000 0.204 540 K C -0.477 176.084 176.600 -0.065 0.000 1.041 540 K CA -0.181 56.070 56.287 -0.060 0.000 1.082 540 K CB 0.234 32.705 32.500 -0.048 0.000 0.871 540 K HN 0.594 nan 8.250 nan 0.000 0.535 541 D N 2.292 122.665 120.400 -0.046 0.000 2.470 541 D HA 0.066 4.708 4.640 0.004 0.000 0.226 541 D C 0.819 177.097 176.300 -0.038 0.000 1.196 541 D CA 0.230 54.211 54.000 -0.030 0.000 0.979 541 D CB 0.488 41.281 40.800 -0.012 0.000 1.059 541 D HN -0.046 nan 8.370 nan 0.000 0.515 542 K N 1.763 122.139 120.400 -0.039 0.000 2.074 542 K HA -0.243 4.080 4.320 0.004 0.000 0.209 542 K C 1.474 178.157 176.600 0.139 0.000 1.048 542 K CA 1.224 57.519 56.287 0.013 0.000 0.926 542 K CB 0.157 32.691 32.500 0.057 0.000 0.713 542 K HN 0.236 nan 8.250 nan 0.000 0.444 543 E N 0.883 121.141 120.200 0.096 0.000 2.106 543 E HA -0.160 4.192 4.350 0.004 0.000 0.192 543 E C 2.044 178.702 176.600 0.097 0.000 0.984 543 E CA 1.217 57.680 56.400 0.106 0.000 0.806 543 E CB 0.021 29.765 29.700 0.072 0.000 0.750 543 E HN 0.126 nan 8.360 nan 0.000 0.458 544 Q N -0.117 119.718 119.800 0.058 0.000 2.119 544 Q HA -0.030 4.312 4.340 0.004 0.000 0.201 544 Q C 2.313 178.334 176.000 0.035 0.000 0.972 544 Q CA 1.008 56.834 55.803 0.038 0.000 0.847 544 Q CB -0.107 28.635 28.738 0.008 0.000 0.903 544 Q HN 0.430 nan 8.270 nan 0.000 0.433 545 I N 0.298 120.884 120.570 0.027 0.000 2.286 545 I HA -0.270 3.902 4.170 0.004 0.000 0.245 545 I C 2.140 178.451 176.117 0.323 0.000 1.104 545 I CA 1.008 62.317 61.300 0.014 0.000 1.397 545 I CB -0.150 37.802 38.000 -0.080 0.000 1.072 545 I HN 0.098 nan 8.210 nan 0.000 0.417 546 K N 0.473 121.104 120.400 0.385 0.000 2.103 546 K HA -0.255 4.067 4.320 0.004 0.000 0.207 546 K C 2.036 178.824 176.600 0.314 0.000 1.048 546 K CA 1.620 58.131 56.287 0.374 0.000 0.930 546 K CB -0.164 32.471 32.500 0.226 0.000 0.716 546 K HN 0.139 nan 8.250 nan 0.000 0.444 547 E N 1.696 122.025 120.200 0.215 0.000 2.110 547 E HA -0.159 4.194 4.350 0.004 0.000 0.193 547 E C 1.432 178.143 176.600 0.185 0.000 0.988 547 E CA 1.551 58.051 56.400 0.167 0.000 0.804 547 E CB 0.113 29.877 29.700 0.106 0.000 0.745 547 E HN 0.164 nan 8.360 nan 0.000 0.458 548 K N -0.788 119.719 120.400 0.178 0.000 2.057 548 K HA -0.105 4.217 4.320 0.004 0.000 0.206 548 K C 2.040 178.788 176.600 0.247 0.000 1.050 548 K CA 1.318 57.687 56.287 0.136 0.000 0.935 548 K CB -0.295 32.233 32.500 0.047 0.000 0.715 548 K HN 0.157 nan 8.250 nan 0.000 0.439 549 F N 1.352 121.545 119.950 0.406 0.000 2.113 549 F HA -0.103 4.426 4.527 0.004 0.000 0.297 549 F C 2.665 178.700 175.800 0.392 0.000 1.103 549 F CA 1.149 59.456 58.000 0.512 0.000 1.248 549 F CB -0.243 39.003 39.000 0.409 0.000 0.999 549 F HN -0.038 nan 8.300 nan 0.000 0.475 550 R N 1.049 121.816 120.500 0.446 0.000 2.094 550 R HA -0.267 4.075 4.340 0.004 0.000 0.239 550 R C 2.564 179.007 176.300 0.239 0.000 1.137 550 R CA 2.511 58.782 56.100 0.284 0.000 0.943 550 R CB -0.592 29.822 30.300 0.191 0.000 0.850 550 R HN 0.264 nan 8.270 nan 0.000 0.433 551 K N 0.407 120.932 120.400 0.208 0.000 2.032 551 K HA -0.210 4.112 4.320 0.004 0.000 0.209 551 K C 1.851 178.552 176.600 0.169 0.000 1.048 551 K CA 1.837 58.212 56.287 0.146 0.000 0.927 551 K CB -1.332 31.233 32.500 0.108 0.000 0.712 551 K HN 0.365 nan 8.250 nan 0.000 0.441 552 F N 2.687 122.704 119.950 0.111 0.000 2.069 552 F HA -0.240 4.289 4.527 0.004 0.000 0.298 552 F C 1.979 177.911 175.800 0.220 0.000 1.113 552 F CA 2.087 60.161 58.000 0.123 0.000 1.214 552 F CB -0.252 38.820 39.000 0.120 0.000 0.978 552 F HN 0.300 nan 8.300 nan 0.000 0.474 553 N N 0.884 119.733 118.700 0.249 0.000 2.061 553 N HA -0.218 4.525 4.740 0.004 0.000 0.193 553 N C 1.775 177.351 175.510 0.110 0.000 1.030 553 N CA 2.022 55.205 53.050 0.221 0.000 0.856 553 N CB -0.679 38.008 38.487 0.334 0.000 1.023 553 N HN 0.540 nan 8.380 nan 0.000 0.424 554 E N 0.032 120.277 120.200 0.075 0.000 2.051 554 E HA -0.094 4.258 4.350 0.004 0.000 0.192 554 E C 2.142 178.709 176.600 -0.054 0.000 0.991 554 E CA 1.136 57.550 56.400 0.022 0.000 0.799 554 E CB -0.353 29.362 29.700 0.024 0.000 0.748 554 E HN 0.425 nan 8.360 nan 0.000 0.449 555 G N 0.852 109.595 108.800 -0.095 0.000 2.418 555 G HA2 -0.281 3.681 3.960 0.004 0.000 0.217 555 G HA3 -0.281 3.681 3.960 0.004 0.000 0.217 555 G C 1.350 176.094 174.900 -0.260 0.000 1.158 555 G CA 0.546 45.545 45.100 -0.169 0.000 0.771 555 G HN 0.186 nan 8.290 nan 0.000 0.545 556 F N 1.558 121.205 119.950 -0.505 0.000 2.051 556 F HA -0.030 4.499 4.527 0.004 0.000 0.296 556 F C 2.695 178.330 175.800 -0.275 0.000 1.122 556 F CA 2.157 59.855 58.000 -0.504 0.000 1.201 556 F CB -0.440 38.133 39.000 -0.712 0.000 0.978 556 F HN 0.250 nan 8.300 nan 0.000 0.472 557 E N -0.282 119.819 120.200 -0.164 0.000 2.118 557 E HA -0.270 4.082 4.350 0.004 0.000 0.195 557 E C 1.829 178.290 176.600 -0.231 0.000 0.992 557 E CA 1.664 57.956 56.400 -0.179 0.000 0.804 557 E CB -0.300 29.425 29.700 0.042 0.000 0.741 557 E HN 0.468 nan 8.360 nan 0.000 0.458 558 D N 0.108 120.380 120.400 -0.213 0.000 2.144 558 D HA -0.090 4.552 4.640 0.004 0.000 0.200 558 D C 1.774 177.902 176.300 -0.287 0.000 0.978 558 D CA 0.637 54.515 54.000 -0.203 0.000 0.833 558 D CB 0.096 40.793 40.800 -0.171 0.000 0.961 558 D HN 0.056 nan 8.370 nan 0.000 0.470 559 L N -0.376 120.578 121.223 -0.447 0.000 2.072 559 L HA -0.117 4.225 4.340 0.004 0.000 0.205 559 L C 2.240 178.831 176.870 -0.464 0.000 1.079 559 L CA 0.527 54.985 54.840 -0.638 0.000 0.752 559 L CB -0.084 41.249 42.059 -1.210 0.000 0.906 559 L HN 0.017 nan 8.230 nan 0.000 0.436 560 V N -1.057 118.588 119.914 -0.448 0.000 2.287 560 V HA -0.336 3.786 4.120 0.004 0.000 0.248 560 V C 2.684 178.691 176.094 -0.145 0.000 1.053 560 V CA 2.046 64.210 62.300 -0.227 0.000 1.027 560 V CB -0.438 31.133 31.823 -0.420 0.000 0.646 560 V HN 0.496 nan 8.190 nan 0.000 0.447 561 S N -0.559 115.034 115.700 -0.178 0.000 2.359 561 S HA -0.280 4.192 4.470 0.004 0.000 0.224 561 S C 2.077 176.600 174.600 -0.128 0.000 1.035 561 S CA 2.116 60.237 58.200 -0.132 0.000 1.018 561 S CB -0.218 62.908 63.200 -0.123 0.000 0.876 561 S HN 0.633 nan 8.310 nan 0.000 0.448 562 K N -0.080 120.244 120.400 -0.127 0.000 2.057 562 K HA -0.029 4.293 4.320 0.004 0.000 0.206 562 K C 2.270 178.844 176.600 -0.043 0.000 1.050 562 K CA 1.746 57.982 56.287 -0.086 0.000 0.935 562 K CB -0.547 31.926 32.500 -0.045 0.000 0.715 562 K HN 0.357 nan 8.250 nan 0.000 0.439 563 T N 1.484 116.059 114.554 0.036 0.000 2.803 563 T HA -0.139 4.213 4.350 0.004 0.000 0.269 563 T C 1.459 176.166 174.700 0.011 0.000 1.052 563 T CA 1.298 63.495 62.100 0.161 0.000 1.136 563 T CB -0.090 68.958 68.868 0.300 0.000 0.864 563 T HN 0.240 nan 8.240 nan 0.000 0.467 564 K N 0.943 121.293 120.400 -0.083 0.000 2.362 564 K HA -0.024 4.298 4.320 0.004 0.000 0.200 564 K C 2.265 178.706 176.600 -0.264 0.000 1.046 564 K CA 0.746 56.955 56.287 -0.130 0.000 0.952 564 K CB -0.061 32.375 32.500 -0.106 0.000 0.753 564 K HN 0.476 nan 8.250 nan 0.000 0.466 565 Q N -0.275 119.239 119.800 -0.477 0.000 2.488 565 Q HA -0.063 4.279 4.340 0.004 0.000 0.211 565 Q C -0.580 174.782 176.000 -1.062 0.000 0.967 565 Q CA 0.671 56.022 55.803 -0.754 0.000 0.926 565 Q CB 0.166 28.353 28.738 -0.918 0.000 0.992 565 Q HN 0.276 nan 8.270 nan 0.000 0.506 566 Y N 0.013 120.070 120.300 -0.406 0.000 2.338 566 Y HA 0.389 4.941 4.550 0.004 0.000 0.328 566 Y C -0.486 175.061 175.900 -0.588 0.000 0.965 566 Y CA -1.274 56.259 58.100 -0.946 0.000 1.208 566 Y CB 1.018 38.698 38.460 -1.300 0.000 1.132 566 Y HN -0.321 nan 8.280 nan 0.000 0.469 567 K N 3.988 124.277 120.400 -0.185 0.000 2.299 567 K HA 0.434 4.756 4.320 0.004 0.000 0.268 567 K C -0.631 176.223 176.600 0.423 0.000 1.075 567 K CA -0.119 56.242 56.287 0.123 0.000 0.936 567 K CB 0.543 33.101 32.500 0.096 0.000 1.228 567 K HN 0.642 nan 8.250 nan 0.000 0.454 568 L N 1.510 122.984 121.223 0.419 0.000 2.439 568 L HA 0.083 4.425 4.340 0.004 0.000 0.269 568 L C 0.889 177.873 176.870 0.189 0.000 1.179 568 L CA 0.203 55.269 54.840 0.376 0.000 0.828 568 L CB 1.156 43.380 42.059 0.276 0.000 1.106 568 L HN 0.725 nan 8.230 nan 0.000 0.467 569 S N -0.994 114.776 115.700 0.117 0.000 2.499 569 S HA -0.020 4.452 4.470 0.004 0.000 0.225 569 S C 0.337 174.964 174.600 0.045 0.000 1.050 569 S CA -0.169 58.073 58.200 0.070 0.000 0.928 569 S CB 0.107 63.334 63.200 0.044 0.000 0.803 569 S HN 0.682 nan 8.310 nan 0.000 0.506 570 D N 2.525 122.947 120.400 0.036 0.000 2.339 570 D HA 0.117 4.759 4.640 0.004 0.000 0.256 570 D C -1.974 174.345 176.300 0.032 0.000 1.214 570 D CA -1.774 52.240 54.000 0.023 0.000 0.877 570 D CB 1.453 42.259 40.800 0.010 0.000 1.111 570 D HN -0.018 nan 8.370 nan 0.000 0.478 571 P HA -0.122 nan 4.420 nan 0.000 0.215 571 P C 1.462 178.775 177.300 0.022 0.000 1.157 571 P CA 0.845 63.959 63.100 0.023 0.000 0.874 571 P CB 0.305 32.015 31.700 0.016 0.000 0.790 572 S N -0.830 114.880 115.700 0.017 0.000 2.359 572 S HA -0.119 4.353 4.470 0.004 0.000 0.224 572 S C 1.795 176.409 174.600 0.023 0.000 1.035 572 S CA 1.122 59.331 58.200 0.016 0.000 1.018 572 S CB -1.110 62.096 63.200 0.011 0.000 0.876 572 S HN 0.096 nan 8.310 nan 0.000 0.448 573 L N 1.040 122.281 121.223 0.031 0.000 2.093 573 L HA -0.108 4.234 4.340 0.004 0.000 0.208 573 L C 2.445 179.346 176.870 0.053 0.000 1.085 573 L CA 1.086 55.953 54.840 0.044 0.000 0.755 573 L CB -0.489 41.601 42.059 0.052 0.000 0.904 573 L HN 0.258 nan 8.230 nan 0.000 0.435 574 K N -0.106 120.326 120.400 0.052 0.000 2.026 574 K HA -0.123 4.199 4.320 0.004 0.000 0.208 574 K C 2.098 178.714 176.600 0.026 0.000 1.048 574 K CA 1.186 57.503 56.287 0.050 0.000 0.929 574 K CB -0.398 32.131 32.500 0.048 0.000 0.713 574 K HN 0.116 nan 8.250 nan 0.000 0.439 575 V N 1.641 121.566 119.914 0.019 0.000 2.332 575 V HA -0.256 3.866 4.120 0.004 0.000 0.248 575 V C 2.287 178.383 176.094 0.004 0.000 1.055 575 V CA 2.115 64.420 62.300 0.008 0.000 1.038 575 V CB -0.683 31.145 31.823 0.008 0.000 0.651 575 V HN 0.417 nan 8.190 nan 0.000 0.450 576 T N -0.001 114.560 114.554 0.012 0.000 2.674 576 T HA -0.138 4.215 4.350 0.004 0.000 0.265 576 T C 1.938 176.639 174.700 0.001 0.000 1.039 576 T CA 1.476 63.582 62.100 0.010 0.000 1.150 576 T CB -0.313 68.568 68.868 0.021 0.000 0.864 576 T HN 0.256 nan 8.240 nan 0.000 0.427 577 L N 1.025 122.256 121.223 0.012 0.000 2.013 577 L HA -0.196 4.146 4.340 0.004 0.000 0.212 577 L C 2.693 179.526 176.870 -0.062 0.000 1.073 577 L CA 1.848 56.687 54.840 -0.002 0.000 0.753 577 L CB -0.461 41.620 42.059 0.037 0.000 0.890 577 L HN 0.304 nan 8.230 nan 0.000 0.432 578 K N -0.574 119.796 120.400 -0.050 0.000 2.009 578 K HA -0.197 4.125 4.320 0.004 0.000 0.210 578 K C 2.052 178.600 176.600 -0.086 0.000 1.049 578 K CA 2.081 58.322 56.287 -0.077 0.000 0.929 578 K CB -0.038 32.437 32.500 -0.041 0.000 0.714 578 K HN 0.228 nan 8.250 nan 0.000 0.440 579 S N 1.029 116.697 115.700 -0.052 0.000 2.368 579 S HA -0.111 4.362 4.470 0.004 0.000 0.225 579 S C 1.675 176.242 174.600 -0.055 0.000 1.030 579 S CA 1.262 59.437 58.200 -0.043 0.000 0.999 579 S CB -0.218 62.970 63.200 -0.021 0.000 0.844 579 S HN 0.359 nan 8.310 nan 0.000 0.459 580 E N 1.032 121.197 120.200 -0.058 0.000 2.106 580 E HA 0.015 4.367 4.350 0.004 0.000 0.192 580 E C 2.017 178.546 176.600 -0.118 0.000 0.984 580 E CA 0.600 56.965 56.400 -0.057 0.000 0.806 580 E CB -0.354 29.329 29.700 -0.029 0.000 0.750 580 E HN 0.517 nan 8.360 nan 0.000 0.458 581 I N 0.666 121.098 120.570 -0.229 0.000 2.202 581 I HA -0.222 3.950 4.170 0.004 0.000 0.242 581 I C 2.387 178.326 176.117 -0.297 0.000 1.091 581 I CA 0.854 61.882 61.300 -0.453 0.000 1.368 581 I CB -0.190 37.358 38.000 -0.755 0.000 1.058 581 I HN 0.027 nan 8.210 nan 0.000 0.410 582 I N 0.008 120.464 120.570 -0.190 0.000 2.315 582 I HA -0.252 3.920 4.170 0.004 0.000 0.248 582 I C 2.579 178.674 176.117 -0.038 0.000 1.117 582 I CA 1.117 62.359 61.300 -0.095 0.000 1.404 582 I CB -0.260 37.701 38.000 -0.065 0.000 1.071 582 I HN 0.134 nan 8.210 nan 0.000 0.419 583 S N 0.830 116.508 115.700 -0.036 0.000 2.399 583 S HA -0.094 4.378 4.470 0.004 0.000 0.231 583 S C 1.942 176.554 174.600 0.020 0.000 1.022 583 S CA 1.186 59.385 58.200 -0.003 0.000 0.983 583 S CB -0.194 63.004 63.200 -0.004 0.000 0.803 583 S HN 0.348 nan 8.310 nan 0.000 0.480 584 L N 0.339 121.573 121.223 0.018 0.000 2.095 584 L HA 0.010 4.353 4.340 0.004 0.000 0.204 584 L C 2.246 179.186 176.870 0.117 0.000 1.080 584 L CA 0.788 55.669 54.840 0.069 0.000 0.759 584 L CB -0.649 41.467 42.059 0.096 0.000 0.914 584 L HN 0.203 nan 8.230 nan 0.000 0.439 585 V N -0.730 119.258 119.914 0.123 0.000 2.300 585 V HA -0.182 3.940 4.120 0.004 0.000 0.241 585 V C 2.564 178.765 176.094 0.178 0.000 1.034 585 V CA 1.168 63.594 62.300 0.210 0.000 1.021 585 V CB -0.322 31.661 31.823 0.267 0.000 0.662 585 V HN 0.270 nan 8.190 nan 0.000 0.458 586 M N -0.248 119.423 119.600 0.118 0.000 2.080 586 M HA -0.081 4.401 4.480 0.004 0.000 0.260 586 M C 0.143 176.517 176.300 0.123 0.000 1.068 586 M CA 2.034 57.406 55.300 0.120 0.000 1.109 586 M CB -2.618 30.023 32.600 0.069 0.000 1.342 586 M HN 0.259 nan 8.290 nan 0.000 0.405 587 P HA -0.101 nan 4.420 nan 0.000 0.217 587 P C 1.898 179.252 177.300 0.090 0.000 1.150 587 P CA 1.161 64.308 63.100 0.078 0.000 0.832 587 P CB -0.226 31.509 31.700 0.059 0.000 0.787 588 M N -2.209 117.451 119.600 0.100 0.000 2.132 588 M HA -0.188 4.294 4.480 0.004 0.000 0.263 588 M C 2.161 178.525 176.300 0.105 0.000 1.065 588 M CA 1.724 57.077 55.300 0.088 0.000 1.122 588 M CB -0.612 32.029 32.600 0.069 0.000 1.365 588 M HN -0.168 nan 8.290 nan 0.000 0.411 589 Y N 1.498 121.804 120.300 0.009 0.000 2.224 589 Y HA -0.203 4.350 4.550 0.004 0.000 0.289 589 Y C 2.130 178.117 175.900 0.145 0.000 1.146 589 Y CA 1.951 60.059 58.100 0.014 0.000 1.182 589 Y CB -0.201 38.225 38.460 -0.056 0.000 0.983 589 Y HN 0.342 nan 8.280 nan 0.000 0.524 590 E N -0.014 120.241 120.200 0.092 0.000 2.077 590 E HA -0.223 4.129 4.350 0.004 0.000 0.193 590 E C 2.230 178.857 176.600 0.044 0.000 0.989 590 E CA 1.376 57.809 56.400 0.055 0.000 0.800 590 E CB -0.204 29.542 29.700 0.077 0.000 0.746 590 E HN 0.574 nan 8.360 nan 0.000 0.452 591 R N -0.190 120.337 120.500 0.045 0.000 2.090 591 R HA -0.064 4.278 4.340 0.004 0.000 0.228 591 R C 2.306 178.615 176.300 0.015 0.000 1.110 591 R CA 0.856 56.973 56.100 0.028 0.000 0.973 591 R CB -0.358 29.967 30.300 0.042 0.000 0.869 591 R HN 0.125 nan 8.270 nan 0.000 0.440 592 F N 0.777 120.639 119.950 -0.147 0.000 2.134 592 F HA -0.234 4.295 4.527 0.004 0.000 0.299 592 F C 2.121 177.845 175.800 -0.127 0.000 1.097 592 F CA 1.096 58.987 58.000 -0.181 0.000 1.264 592 F CB -0.588 38.240 39.000 -0.285 0.000 1.001 592 F HN -0.053 nan 8.300 nan 0.000 0.479 593 Y N 1.315 121.336 120.300 -0.464 0.000 2.114 593 Y HA -0.211 4.341 4.550 0.004 0.000 0.284 593 Y C 2.836 178.623 175.900 -0.188 0.000 1.143 593 Y CA 2.349 60.233 58.100 -0.360 0.000 1.135 593 Y CB -0.878 37.359 38.460 -0.371 0.000 0.980 593 Y HN 0.172 nan 8.280 nan 0.000 0.499 594 S N 0.192 115.844 115.700 -0.079 0.000 2.419 594 S HA -0.208 4.264 4.470 0.004 0.000 0.233 594 S C 2.114 176.566 174.600 -0.246 0.000 1.016 594 S CA 1.158 59.273 58.200 -0.143 0.000 0.974 594 S CB -0.576 62.608 63.200 -0.027 0.000 0.786 594 S HN 0.542 nan 8.310 nan 0.000 0.492 595 R N -0.063 120.251 120.500 -0.310 0.000 2.075 595 R HA -0.037 4.305 4.340 0.004 0.000 0.232 595 R C 1.040 176.983 176.300 -0.594 0.000 1.126 595 R CA 1.400 57.210 56.100 -0.483 0.000 0.963 595 R CB -0.140 29.778 30.300 -0.637 0.000 0.858 595 R HN 0.549 nan 8.270 nan 0.000 0.435 596 Y N 0.007 120.133 120.300 -0.290 0.000 2.445 596 Y HA 0.135 4.688 4.550 0.004 0.000 0.247 596 Y C 1.680 177.429 175.900 -0.252 0.000 1.129 596 Y CA -0.056 57.900 58.100 -0.241 0.000 1.251 596 Y CB 0.329 38.681 38.460 -0.180 0.000 1.176 596 Y HN 0.064 nan 8.280 nan 0.000 0.522 597 K N -0.102 120.142 120.400 -0.259 0.000 2.113 597 K HA -0.179 4.143 4.320 0.004 0.000 0.208 597 K C 0.297 176.790 176.600 -0.179 0.000 1.047 597 K CA 2.167 58.245 56.287 -0.350 0.000 0.928 597 K CB -0.267 31.723 32.500 -0.851 0.000 0.716 597 K HN 0.057 nan 8.250 nan 0.000 0.446 598 D N 0.940 121.221 120.400 -0.200 0.000 2.344 598 D HA 0.049 4.692 4.640 0.004 0.000 0.242 598 D C 0.516 176.677 176.300 -0.232 0.000 1.159 598 D CA 0.250 54.154 54.000 -0.159 0.000 0.859 598 D CB 0.478 41.202 40.800 -0.127 0.000 0.925 598 D HN 0.253 nan 8.370 nan 0.000 0.510 599 S N -0.186 115.256 115.700 -0.429 0.000 2.527 599 S HA 0.047 4.519 4.470 0.004 0.000 0.222 599 S C 0.353 174.459 174.600 -0.823 0.000 0.985 599 S CA 0.150 57.965 58.200 -0.642 0.000 0.921 599 S CB 0.162 62.832 63.200 -0.883 0.000 0.772 599 S HN 0.128 nan 8.310 nan 0.000 0.529 600 F N 1.069 120.938 119.950 -0.135 0.000 2.520 600 F HA 0.485 5.014 4.527 0.004 0.000 0.322 600 F C 0.965 176.709 175.800 -0.094 0.000 1.103 600 F CA -1.750 56.145 58.000 -0.176 0.000 0.926 600 F CB 1.332 40.182 39.000 -0.249 0.000 1.154 600 F HN -0.263 nan 8.300 nan 0.000 0.453 601 K N 1.397 121.862 120.400 0.107 0.000 2.032 601 K HA -0.120 4.202 4.320 0.004 0.000 0.209 601 K C -0.365 176.294 176.600 0.098 0.000 1.048 601 K CA 1.681 58.012 56.287 0.073 0.000 0.927 601 K CB -0.064 32.474 32.500 0.063 0.000 0.712 601 K HN 0.723 nan 8.250 nan 0.000 0.441 602 N N 0.384 119.176 118.700 0.154 0.000 2.746 602 N HA 0.175 4.918 4.740 0.004 0.000 0.250 602 N C -2.410 173.203 175.510 0.172 0.000 1.146 602 N CA -1.369 51.759 53.050 0.130 0.000 0.828 602 N CB 1.908 40.451 38.487 0.094 0.000 1.158 602 N HN -0.062 nan 8.380 nan 0.000 0.519 603 P HA -0.242 nan 4.420 nan 0.000 0.216 603 P C 1.203 178.513 177.300 0.016 0.000 1.157 603 P CA 1.207 64.375 63.100 0.113 0.000 0.880 603 P CB 0.322 32.073 31.700 0.084 0.000 0.791 604 R N -0.278 120.238 120.500 0.025 0.000 2.154 604 R HA -0.156 4.186 4.340 0.004 0.000 0.248 604 R C 1.699 177.923 176.300 -0.126 0.000 1.155 604 R CA 1.222 57.308 56.100 -0.024 0.000 0.979 604 R CB -0.906 29.389 30.300 -0.007 0.000 0.869 604 R HN 0.301 nan 8.270 nan 0.000 0.452 605 K N -0.147 120.142 120.400 -0.184 0.000 2.418 605 K HA -0.026 4.297 4.320 0.004 0.000 0.195 605 K C 0.988 177.125 176.600 -0.772 0.000 1.035 605 K CA 0.967 56.991 56.287 -0.438 0.000 1.003 605 K CB 0.061 32.262 32.500 -0.497 0.000 0.793 605 K HN 0.466 nan 8.250 nan 0.000 0.494 606 H N -1.545 117.276 119.070 -0.415 0.000 3.360 606 H HA 0.352 4.910 4.556 0.004 0.000 0.262 606 H C -0.127 174.868 175.328 -0.554 0.000 1.149 606 H CA -0.217 55.468 56.048 -0.605 0.000 1.181 606 H CB 1.066 30.075 29.762 -1.255 0.000 1.564 606 H HN -0.110 nan 8.280 nan 0.000 0.565 607 I N 1.488 121.850 120.570 -0.347 0.000 2.390 607 I HA 0.135 4.307 4.170 0.004 0.000 0.283 607 I C 0.979 177.023 176.117 -0.121 0.000 1.016 607 I CA -0.414 60.693 61.300 -0.322 0.000 1.151 607 I CB 2.073 39.844 38.000 -0.381 0.000 1.293 607 I HN 0.065 nan 8.210 nan 0.000 0.458 608 K N 5.031 125.368 120.400 -0.106 0.000 2.020 608 K HA -0.129 4.193 4.320 0.004 0.000 0.212 608 K C -0.355 176.071 176.600 -0.291 0.000 1.050 608 K CA 1.787 57.915 56.287 -0.265 0.000 0.929 608 K CB 0.155 32.406 32.500 -0.415 0.000 0.714 608 K HN 0.429 nan 8.250 nan 0.000 0.443 609 Y N 0.318 120.708 120.300 0.151 0.000 2.393 609 Y HA 0.201 4.753 4.550 0.004 0.000 0.341 609 Y C 0.293 176.284 175.900 0.151 0.000 0.988 609 Y CA -1.140 57.022 58.100 0.103 0.000 1.078 609 Y CB 1.719 40.167 38.460 -0.020 0.000 1.203 609 Y HN 0.014 nan 8.280 nan 0.000 0.453 610 T N -0.907 113.750 114.554 0.171 0.000 2.881 610 T HA 0.289 4.641 4.350 0.004 0.000 0.278 610 T C -2.157 172.512 174.700 -0.052 0.000 0.982 610 T CA -2.144 59.858 62.100 -0.162 0.000 0.989 610 T CB 1.597 70.389 68.868 -0.127 0.000 1.058 610 T HN 0.283 nan 8.240 nan 0.000 0.529 611 P HA -0.049 nan 4.420 nan 0.000 0.216 611 P C 1.023 178.327 177.300 0.006 0.000 1.150 611 P CA 0.914 64.043 63.100 0.050 0.000 0.837 611 P CB 0.017 31.703 31.700 -0.023 0.000 0.786 612 D N -0.567 119.818 120.400 -0.025 0.000 2.144 612 D HA -0.138 4.504 4.640 0.004 0.000 0.200 612 D C 1.823 178.130 176.300 0.013 0.000 0.978 612 D CA 1.059 55.059 54.000 -0.000 0.000 0.833 612 D CB -0.360 40.442 40.800 0.003 0.000 0.961 612 D HN 0.349 nan 8.370 nan 0.000 0.470 613 E N 0.107 120.327 120.200 0.035 0.000 2.106 613 E HA -0.122 4.230 4.350 0.004 0.000 0.192 613 E C 2.074 178.674 176.600 -0.001 0.000 0.984 613 E CA 0.199 56.648 56.400 0.081 0.000 0.806 613 E CB -0.011 29.808 29.700 0.199 0.000 0.750 613 E HN 0.099 nan 8.360 nan 0.000 0.458 614 L N 0.999 122.151 121.223 -0.118 0.000 2.046 614 L HA -0.154 4.188 4.340 0.004 0.000 0.208 614 L C 2.294 179.078 176.870 -0.143 0.000 1.077 614 L CA 1.752 56.372 54.840 -0.367 0.000 0.747 614 L CB -0.519 41.204 42.059 -0.560 0.000 0.896 614 L HN 0.042 nan 8.230 nan 0.000 0.432 615 T N -1.273 113.245 114.554 -0.060 0.000 2.708 615 T HA -0.185 4.167 4.350 0.004 0.000 0.266 615 T C 1.723 176.426 174.700 0.004 0.000 1.037 615 T CA 1.927 64.020 62.100 -0.011 0.000 1.146 615 T CB -0.385 68.485 68.868 0.003 0.000 0.865 615 T HN 0.442 nan 8.240 nan 0.000 0.435 616 T N 1.885 116.444 114.554 0.009 0.000 2.684 616 T HA -0.111 4.241 4.350 0.004 0.000 0.267 616 T C 2.137 176.856 174.700 0.031 0.000 1.036 616 T CA 1.167 63.281 62.100 0.023 0.000 1.148 616 T CB -0.638 68.252 68.868 0.037 0.000 0.863 616 T HN 0.161 nan 8.240 nan 0.000 0.436 617 V N 1.450 121.387 119.914 0.038 0.000 2.332 617 V HA -0.128 3.995 4.120 0.004 0.000 0.248 617 V C 2.480 178.615 176.094 0.069 0.000 1.055 617 V CA 1.497 63.838 62.300 0.068 0.000 1.038 617 V CB -0.674 31.213 31.823 0.107 0.000 0.651 617 V HN 0.452 nan 8.190 nan 0.000 0.450 618 L N 0.051 121.324 121.223 0.084 0.000 2.093 618 L HA -0.117 4.225 4.340 0.004 0.000 0.208 618 L C 2.407 179.273 176.870 -0.008 0.000 1.085 618 L CA 1.241 56.104 54.840 0.038 0.000 0.755 618 L CB -0.700 41.377 42.059 0.031 0.000 0.904 618 L HN 0.400 nan 8.230 nan 0.000 0.435 619 N N 0.008 118.708 118.700 0.001 0.000 2.244 619 N HA -0.169 4.573 4.740 0.004 0.000 0.183 619 N C 1.857 177.365 175.510 -0.002 0.000 1.016 619 N CA 1.074 54.121 53.050 -0.005 0.000 0.866 619 N CB -0.119 38.369 38.487 0.001 0.000 0.980 619 N HN 0.483 nan 8.380 nan 0.000 0.430 620 Q N 0.363 120.167 119.800 0.006 0.000 2.079 620 Q HA -0.055 4.288 4.340 0.004 0.000 0.200 620 Q C 2.079 178.079 176.000 -0.001 0.000 0.974 620 Q CA 0.734 56.541 55.803 0.006 0.000 0.840 620 Q CB -0.131 28.615 28.738 0.014 0.000 0.898 620 Q HN 0.188 nan 8.270 nan 0.000 0.430 621 L N 0.775 121.994 121.223 -0.005 0.000 2.046 621 L HA -0.138 4.204 4.340 0.004 0.000 0.208 621 L C 2.066 178.929 176.870 -0.012 0.000 1.077 621 L CA 1.779 56.613 54.840 -0.011 0.000 0.747 621 L CB -1.039 41.012 42.059 -0.013 0.000 0.896 621 L HN 0.183 nan 8.230 nan 0.000 0.432 622 V N -0.018 119.882 119.914 -0.024 0.000 2.259 622 V HA -0.230 3.892 4.120 0.004 0.000 0.229 622 V C 1.724 177.817 176.094 -0.003 0.000 1.012 622 V CA 1.980 64.266 62.300 -0.023 0.000 0.995 622 V CB -0.909 30.893 31.823 -0.036 0.000 0.645 622 V HN 0.546 nan 8.190 nan 0.000 0.468 623 R N 0.000 120.499 120.500 -0.002 0.000 2.786 623 R HA 0.000 4.342 4.340 0.004 0.000 0.208 623 R CA 0.000 56.104 56.100 0.006 0.000 0.921 623 R CB 0.000 30.303 30.300 0.005 0.000 0.687 623 R HN 0.000 nan 8.270 nan 0.000 0.535