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 3l5c_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYXXXKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 58 G C 0.000 174.921 174.900 0.035 0.000 0.946 58 G CA 0.000 45.143 45.100 0.072 0.000 0.502 59 S N 0.952 116.660 115.700 0.012 0.000 2.540 59 S HA 0.250 4.725 4.470 0.008 0.000 0.218 59 S C 0.187 174.477 174.600 -0.517 0.000 0.977 59 S CA 0.032 58.078 58.200 -0.257 0.000 0.918 59 S CB -0.087 62.889 63.200 -0.373 0.000 0.806 59 S HN 0.480 nan 8.310 nan 0.000 0.496 60 F N 0.326 120.298 119.950 0.037 0.000 2.761 60 F HA 0.335 4.867 4.527 0.008 0.000 0.367 60 F C 1.172 176.996 175.800 0.038 0.000 1.386 60 F CA -0.501 57.526 58.000 0.044 0.000 1.177 60 F CB -0.050 38.985 39.000 0.059 0.000 1.092 60 F HN -0.130 nan 8.300 nan 0.000 0.517 61 V N -0.068 119.914 119.914 0.113 0.000 2.546 61 V HA -0.320 3.805 4.120 0.008 0.000 0.254 61 V C 2.368 178.523 176.094 0.100 0.000 1.076 61 V CA 2.315 64.666 62.300 0.085 0.000 1.087 61 V CB -0.359 31.488 31.823 0.040 0.000 0.674 61 V HN 0.598 nan 8.190 nan 0.000 0.470 62 E N -0.434 119.839 120.200 0.122 0.000 2.268 62 E HA -0.163 4.192 4.350 0.008 0.000 0.195 62 E C 2.017 178.715 176.600 0.163 0.000 0.995 62 E CA 1.049 57.531 56.400 0.136 0.000 0.836 62 E CB -0.012 29.764 29.700 0.126 0.000 0.763 62 E HN 0.614 nan 8.360 nan 0.000 0.491 63 M N 0.011 119.711 119.600 0.167 0.000 2.367 63 M HA 0.130 4.615 4.480 0.008 0.000 0.256 63 M C 0.046 176.403 176.300 0.095 0.000 1.091 63 M CA -0.193 55.194 55.300 0.144 0.000 1.049 63 M CB 1.403 34.090 32.600 0.146 0.000 1.406 63 M HN -0.174 nan 8.290 nan 0.000 0.498 64 V N 2.802 122.769 119.914 0.087 0.000 2.655 64 V HA -0.053 4.072 4.120 0.008 0.000 0.300 64 V C 0.184 176.279 176.094 0.002 0.000 1.044 64 V CA 0.535 62.859 62.300 0.041 0.000 1.095 64 V CB 0.341 32.186 31.823 0.035 0.000 0.952 64 V HN 0.540 nan 8.190 nan 0.000 0.485 65 D N 2.741 123.130 120.400 -0.018 0.000 2.981 65 D HA -0.165 4.479 4.640 0.008 0.000 0.223 65 D C 0.859 177.115 176.300 -0.073 0.000 1.151 65 D CA 1.217 55.190 54.000 -0.045 0.000 0.827 65 D CB -1.195 39.576 40.800 -0.049 0.000 1.101 65 D HN 0.916 nan 8.370 nan 0.000 0.426 66 N N 0.176 118.847 118.700 -0.048 0.000 2.398 66 N HA -0.003 4.742 4.740 0.008 0.000 0.188 66 N C 0.393 175.872 175.510 -0.051 0.000 1.122 66 N CA 0.175 53.193 53.050 -0.054 0.000 0.866 66 N CB 0.162 38.675 38.487 0.043 0.000 0.970 66 N HN 0.345 nan 8.380 nan 0.000 0.462 67 L N 0.113 121.294 121.223 -0.070 0.000 2.334 67 L HA 0.555 4.899 4.340 0.008 0.000 0.272 67 L C 0.326 177.100 176.870 -0.161 0.000 1.020 67 L CA -0.876 53.901 54.840 -0.105 0.000 0.812 67 L CB 1.622 43.646 42.059 -0.059 0.000 1.264 67 L HN -0.074 nan 8.230 nan 0.000 0.439 68 R N 0.447 120.712 120.500 -0.392 0.000 2.808 68 R HA 0.840 5.185 4.340 0.008 0.000 0.272 68 R C -0.448 175.502 176.300 -0.583 0.000 0.995 68 R CA -0.552 55.266 56.100 -0.470 0.000 0.917 68 R CB 2.322 32.316 30.300 -0.510 0.000 1.217 68 R HN 0.862 nan 8.270 nan 0.000 0.471 69 G N 0.961 109.579 108.800 -0.303 0.000 2.298 69 G HA2 0.004 3.969 3.960 0.008 0.000 0.309 69 G HA3 0.004 3.969 3.960 0.008 0.000 0.309 69 G C -1.770 172.774 174.900 -0.593 0.000 1.279 69 G CA -0.505 44.398 45.100 -0.328 0.000 1.042 69 G HN 0.695 nan 8.290 nan 0.000 0.480 70 K N -2.176 117.691 120.400 -0.888 0.000 2.607 70 K HA 0.671 4.996 4.320 0.008 0.000 0.287 70 K C 1.271 177.524 176.600 -0.579 0.000 0.996 70 K CA 0.146 56.000 56.287 -0.721 0.000 0.876 70 K CB 1.137 33.489 32.500 -0.248 0.000 1.496 70 K HN 1.378 nan 8.250 nan 0.000 0.415 71 S N 0.303 115.913 115.700 -0.151 0.000 2.372 71 S HA -0.200 4.275 4.470 0.008 0.000 0.227 71 S C 1.927 176.527 174.600 -0.000 0.000 1.044 71 S CA 1.661 59.889 58.200 0.046 0.000 1.050 71 S CB -1.134 62.136 63.200 0.118 0.000 0.901 71 S HN 0.828 nan 8.310 nan 0.000 0.447 72 G N 0.787 109.575 108.800 -0.021 0.000 2.408 72 G HA2 -0.076 3.889 3.960 0.008 0.000 0.217 72 G HA3 -0.076 3.889 3.960 0.008 0.000 0.217 72 G C 1.511 176.415 174.900 0.006 0.000 1.150 72 G CA 0.667 45.765 45.100 -0.003 0.000 0.776 72 G HN 0.652 nan 8.290 nan 0.000 0.542 73 Q N -0.518 119.277 119.800 -0.008 0.000 2.319 73 Q HA 0.379 4.723 4.340 0.008 0.000 0.209 73 Q C 0.828 176.960 176.000 0.220 0.000 0.884 73 Q CA 0.223 56.071 55.803 0.075 0.000 0.938 73 Q CB 1.139 29.893 28.738 0.027 0.000 1.098 73 Q HN 0.482 nan 8.270 nan 0.000 0.517 74 G N 0.645 109.466 108.800 0.036 0.000 2.629 74 G HA2 -0.211 3.754 3.960 0.008 0.000 0.686 74 G HA3 -0.211 3.754 3.960 0.008 0.000 0.686 74 G C -1.403 173.425 174.900 -0.119 0.000 1.232 74 G CA -0.998 44.109 45.100 0.010 0.000 0.803 74 G HN 0.139 nan 8.290 nan 0.000 0.638 75 Y N 0.429 120.737 120.300 0.015 0.000 2.330 75 Y HA 0.655 5.210 4.550 0.008 0.000 0.336 75 Y C 0.740 176.613 175.900 -0.046 0.000 1.036 75 Y CA -0.155 57.916 58.100 -0.049 0.000 1.125 75 Y CB 1.589 39.998 38.460 -0.085 0.000 1.194 75 Y HN 0.784 nan 8.280 nan 0.000 0.469 76 Y N 0.479 120.828 120.300 0.082 0.000 2.570 76 Y HA 0.825 5.380 4.550 0.008 0.000 0.345 76 Y C -1.657 174.268 175.900 0.041 0.000 1.014 76 Y CA -1.744 56.362 58.100 0.011 0.000 1.063 76 Y CB 1.000 39.492 38.460 0.052 0.000 1.272 76 Y HN 0.405 nan 8.280 nan 0.000 0.477 77 V N 1.852 121.876 119.914 0.182 0.000 2.769 77 V HA 0.398 4.523 4.120 0.008 0.000 0.312 77 V C -0.714 175.486 176.094 0.177 0.000 1.061 77 V CA -0.852 61.517 62.300 0.114 0.000 0.931 77 V CB 1.771 33.605 31.823 0.018 0.000 1.010 77 V HN 0.993 nan 8.190 nan 0.000 0.433 78 E N 5.345 125.650 120.200 0.176 0.000 2.338 78 E HA 0.465 4.819 4.350 0.008 0.000 0.272 78 E C -0.831 175.811 176.600 0.071 0.000 1.029 78 E CA -0.187 56.306 56.400 0.156 0.000 0.872 78 E CB 0.832 30.649 29.700 0.195 0.000 1.015 78 E HN 0.688 nan 8.360 nan 0.000 0.417 79 M N 2.081 121.705 119.600 0.039 0.000 2.631 79 M HA 0.337 4.821 4.480 0.008 0.000 0.288 79 M C -0.768 175.534 176.300 0.004 0.000 1.260 79 M CA -0.938 54.354 55.300 -0.013 0.000 0.842 79 M CB 2.543 35.104 32.600 -0.065 0.000 1.743 79 M HN 0.554 nan 8.290 nan 0.000 0.461 80 T N -0.398 114.151 114.554 -0.007 0.000 2.876 80 T HA 0.825 5.180 4.350 0.008 0.000 0.289 80 T C -0.725 173.978 174.700 0.006 0.000 1.014 80 T CA -0.822 61.279 62.100 0.002 0.000 0.986 80 T CB 1.613 70.483 68.868 0.004 0.000 1.021 80 T HN 0.699 nan 8.240 nan 0.000 0.458 81 V N -1.125 118.781 119.914 -0.013 0.000 2.709 81 V HA 0.989 5.114 4.120 0.008 0.000 0.308 81 V C 0.383 176.494 176.094 0.028 0.000 1.062 81 V CA 0.148 62.420 62.300 -0.047 0.000 0.901 81 V CB 0.646 32.284 31.823 -0.309 0.000 1.003 81 V HN 2.038 nan 8.190 nan 0.000 0.425 82 G N 3.079 111.937 108.800 0.097 0.000 2.756 82 G HA2 0.154 4.119 3.960 0.008 0.000 0.678 82 G HA3 0.154 4.119 3.960 0.008 0.000 0.678 82 G C -0.426 174.545 174.900 0.118 0.000 1.349 82 G CA -0.308 44.897 45.100 0.175 0.000 0.847 82 G HN 1.800 nan 8.290 nan 0.000 0.548 83 S N 2.458 118.230 115.700 0.119 0.000 2.756 83 S HA 0.691 5.166 4.470 0.008 0.000 0.303 83 S C -2.086 172.556 174.600 0.071 0.000 1.135 83 S CA -0.473 57.776 58.200 0.082 0.000 1.066 83 S CB 2.740 65.985 63.200 0.075 0.000 1.008 83 S HN 0.827 nan 8.310 nan 0.000 0.482 84 P HA 0.238 nan 4.420 nan 0.000 0.272 84 P C -2.769 174.561 177.300 0.051 0.000 1.230 84 P CA -1.453 61.673 63.100 0.044 0.000 0.788 84 P CB -0.440 31.278 31.700 0.030 0.000 0.949 85 P HA 0.026 nan 4.420 nan 0.000 0.264 85 P C -0.687 176.633 177.300 0.033 0.000 1.193 85 P CA 0.586 63.709 63.100 0.038 0.000 0.763 85 P CB 0.456 32.171 31.700 0.025 0.000 0.810 86 Q N 1.769 121.593 119.800 0.040 0.000 2.347 86 Q HA 0.292 4.637 4.340 0.008 0.000 0.262 86 Q C -0.088 175.917 176.000 0.009 0.000 0.980 86 Q CA -0.507 55.314 55.803 0.030 0.000 0.867 86 Q CB 1.253 30.035 28.738 0.073 0.000 1.242 86 Q HN 0.391 nan 8.270 nan 0.000 0.453 87 T N 3.837 118.392 114.554 0.001 0.000 2.832 87 T HA 0.469 4.824 4.350 0.008 0.000 0.296 87 T C -0.215 174.478 174.700 -0.012 0.000 0.968 87 T CA -0.084 62.018 62.100 0.003 0.000 1.107 87 T CB 0.249 69.126 68.868 0.015 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.517 88 L N 3.217 124.440 121.223 -0.000 0.000 2.434 88 L HA 0.475 4.820 4.340 0.008 0.000 0.260 88 L C -0.433 176.454 176.870 0.028 0.000 0.983 88 L CA -1.268 53.564 54.840 -0.013 0.000 0.820 88 L CB 2.096 44.143 42.059 -0.019 0.000 1.361 88 L HN 0.447 nan 8.230 nan 0.000 0.410 89 N N 2.990 121.695 118.700 0.008 0.000 2.434 89 N HA 0.493 5.238 4.740 0.008 0.000 0.272 89 N C -0.989 174.578 175.510 0.095 0.000 1.040 89 N CA -0.297 52.784 53.050 0.052 0.000 0.956 89 N CB 1.867 40.254 38.487 -0.168 0.000 1.108 89 N HN 0.308 nan 8.380 nan 0.000 0.481 90 I N 2.712 123.370 120.570 0.147 0.000 2.447 90 I HA 0.187 4.362 4.170 0.008 0.000 0.287 90 I C 0.038 176.149 176.117 -0.010 0.000 1.023 90 I CA -0.943 60.406 61.300 0.082 0.000 1.083 90 I CB 1.426 39.476 38.000 0.084 0.000 1.245 90 I HN 0.278 nan 8.210 nan 0.000 0.434 91 L N 8.016 129.067 121.223 -0.287 0.000 2.584 91 L HA 0.056 4.401 4.340 0.008 0.000 0.272 91 L C -0.123 176.574 176.870 -0.288 0.000 1.195 91 L CA 0.583 55.095 54.840 -0.546 0.000 0.920 91 L CB 0.456 41.749 42.059 -1.277 0.000 1.173 91 L HN 0.330 nan 8.230 nan 0.000 0.489 92 V N 5.432 125.236 119.914 -0.183 0.000 2.389 92 V HA 0.219 4.344 4.120 0.008 0.000 0.264 92 V C -0.180 175.814 176.094 -0.165 0.000 1.049 92 V CA -0.302 61.896 62.300 -0.169 0.000 0.932 92 V CB 0.828 32.572 31.823 -0.132 0.000 1.011 92 V HN 0.795 nan 8.190 nan 0.000 0.475 93 D N 3.296 123.595 120.400 -0.168 0.000 2.469 93 D HA 0.249 4.894 4.640 0.008 0.000 0.251 93 D C 1.068 177.319 176.300 -0.081 0.000 1.173 93 D CA -0.224 53.709 54.000 -0.111 0.000 0.882 93 D CB 1.868 42.612 40.800 -0.094 0.000 1.129 93 D HN 0.570 nan 8.370 nan 0.000 0.549 94 T N -0.067 114.451 114.554 -0.060 0.000 3.148 94 T HA 0.152 4.506 4.350 0.008 0.000 0.253 94 T C 1.476 176.286 174.700 0.183 0.000 1.134 94 T CA 0.287 62.402 62.100 0.025 0.000 1.051 94 T CB 0.193 69.001 68.868 -0.099 0.000 0.959 94 T HN 0.307 nan 8.240 nan 0.000 0.525 95 G N 0.915 109.788 108.800 0.122 0.000 3.337 95 G HA2 0.447 4.412 3.960 0.008 0.000 0.246 95 G HA3 0.447 4.412 3.960 0.008 0.000 0.246 95 G C 0.260 175.259 174.900 0.165 0.000 1.131 95 G CA 0.073 45.283 45.100 0.183 0.000 0.773 95 G HN 0.748 nan 8.290 nan 0.000 0.544 96 S N -2.026 113.726 115.700 0.087 0.000 2.671 96 S HA 0.658 5.133 4.470 0.008 0.000 0.277 96 S C -0.043 174.582 174.600 0.043 0.000 1.165 96 S CA -0.371 57.878 58.200 0.081 0.000 0.822 96 S CB 1.869 65.163 63.200 0.158 0.000 1.150 96 S HN -0.083 nan 8.310 nan 0.000 0.479 97 S N 0.157 115.897 115.700 0.066 0.000 2.847 97 S HA 0.373 4.848 4.470 0.008 0.000 0.254 97 S C -0.599 174.082 174.600 0.135 0.000 1.039 97 S CA -0.434 57.805 58.200 0.066 0.000 1.113 97 S CB -0.315 62.901 63.200 0.026 0.000 1.092 97 S HN 0.692 nan 8.310 nan 0.000 0.620 98 N N 1.258 120.071 118.700 0.189 0.000 2.430 98 N HA 0.453 5.198 4.740 0.008 0.000 0.292 98 N C -1.255 174.411 175.510 0.260 0.000 1.051 98 N CA -0.423 52.774 53.050 0.245 0.000 0.917 98 N CB 1.022 39.709 38.487 0.334 0.000 1.164 98 N HN 0.270 nan 8.380 nan 0.000 0.484 99 F N 1.959 121.955 119.950 0.076 0.000 2.371 99 F HA 0.656 5.188 4.527 0.008 0.000 0.363 99 F C -0.466 175.313 175.800 -0.035 0.000 1.122 99 F CA -0.670 57.327 58.000 -0.005 0.000 1.129 99 F CB 0.333 39.339 39.000 0.010 0.000 1.173 99 F HN 0.464 nan 8.300 nan 0.000 0.489 100 A N 6.193 128.783 122.820 -0.383 0.000 2.422 100 A HA 0.712 5.037 4.320 0.008 0.000 0.302 100 A C -1.472 175.805 177.584 -0.513 0.000 1.041 100 A CA -0.544 51.156 52.037 -0.562 0.000 0.708 100 A CB 1.568 20.023 19.000 -0.908 0.000 1.257 100 A HN 0.947 nan 8.150 nan 0.000 0.414 101 V N -0.133 119.530 119.914 -0.418 0.000 2.876 101 V HA 0.931 5.056 4.120 0.008 0.000 0.312 101 V C 0.431 176.538 176.094 0.022 0.000 1.085 101 V CA -0.255 61.938 62.300 -0.179 0.000 0.945 101 V CB 1.281 32.937 31.823 -0.278 0.000 1.017 101 V HN 1.682 nan 8.190 nan 0.000 0.428 102 G N 1.758 110.658 108.800 0.168 0.000 2.305 102 G HA2 0.502 4.467 3.960 0.008 0.000 0.243 102 G HA3 0.502 4.467 3.960 0.008 0.000 0.243 102 G C 0.538 175.510 174.900 0.120 0.000 1.288 102 G CA 0.194 45.384 45.100 0.150 0.000 0.901 102 G HN 1.962 nan 8.290 nan 0.000 0.516 103 A N 1.344 124.196 122.820 0.054 0.000 2.635 103 A HA 0.782 5.107 4.320 0.008 0.000 0.279 103 A C 0.692 178.139 177.584 -0.227 0.000 1.122 103 A CA 0.786 52.848 52.037 0.042 0.000 0.965 103 A CB 0.174 19.189 19.000 0.026 0.000 1.221 103 A HN 1.901 nan 8.150 nan 0.000 0.566 104 A N -0.145 122.364 122.820 -0.518 0.000 2.594 104 A HA 0.724 5.049 4.320 0.008 0.000 0.295 104 A C -3.247 173.807 177.584 -0.882 0.000 1.071 104 A CA -1.384 50.188 52.037 -0.776 0.000 0.685 104 A CB 0.424 19.243 19.000 -0.302 0.000 1.285 104 A HN -0.001 nan 8.150 nan 0.000 0.405 105 P HA 0.124 nan 4.420 nan 0.000 0.261 105 P C -0.851 176.373 177.300 -0.127 0.000 1.173 105 P CA 1.037 63.938 63.100 -0.332 0.000 0.760 105 P CB 0.073 31.678 31.700 -0.158 0.000 0.783 106 H N 3.919 122.896 119.070 -0.155 0.000 3.029 106 H HA 0.213 4.773 4.556 0.007 0.000 0.358 106 H C -2.217 173.035 175.328 -0.127 0.000 1.129 106 H CA -1.902 54.058 56.048 -0.146 0.000 1.230 106 H CB 1.892 31.559 29.762 -0.158 0.000 1.827 106 H HN 0.155 nan 8.280 nan 0.000 0.530 107 P HA -0.110 nan 4.420 nan 0.000 0.217 107 P C 0.782 178.217 177.300 0.225 0.000 1.148 107 P CA 1.584 64.562 63.100 -0.203 0.000 0.834 107 P CB -0.016 31.348 31.700 -0.560 0.000 0.783 108 F N -2.617 117.545 119.950 0.354 0.000 2.695 108 F HA 0.187 4.719 4.527 0.009 0.000 0.303 108 F C 0.827 176.590 175.800 -0.060 0.000 1.091 108 F CA -0.643 57.428 58.000 0.119 0.000 1.300 108 F CB 0.304 39.355 39.000 0.086 0.000 1.071 108 F HN -0.230 nan 8.300 nan 0.000 0.578 109 L N 1.566 122.848 121.223 0.099 0.000 2.307 109 L HA 0.239 4.584 4.340 0.008 0.000 0.284 109 L C 1.062 177.957 176.870 0.041 0.000 1.023 109 L CA -0.612 54.172 54.840 -0.093 0.000 0.810 109 L CB 1.028 42.928 42.059 -0.265 0.000 1.231 109 L HN 0.181 nan 8.230 nan 0.000 0.423 110 H N 2.932 121.978 119.070 -0.040 0.000 2.549 110 H HA 0.274 4.835 4.556 0.009 0.000 0.279 110 H C -0.152 175.152 175.328 -0.040 0.000 1.018 110 H CA -0.496 55.540 56.048 -0.021 0.000 1.175 110 H CB 0.488 30.230 29.762 -0.033 0.000 1.485 110 H HN 0.676 nan 8.280 nan 0.000 0.543 111 R N -0.266 120.067 120.500 -0.279 0.000 2.687 111 R HA 0.412 4.757 4.340 0.008 0.000 0.265 111 R C -2.124 174.082 176.300 -0.156 0.000 1.048 111 R CA -0.991 54.940 56.100 -0.282 0.000 0.884 111 R CB 1.229 31.333 30.300 -0.326 0.000 1.258 111 R HN 0.092 nan 8.270 nan 0.000 0.469 112 Y N -1.346 118.882 120.300 -0.120 0.000 2.624 112 Y HA 0.470 5.024 4.550 0.006 0.000 0.334 112 Y C -1.611 174.297 175.900 0.014 0.000 1.155 112 Y CA -1.759 56.294 58.100 -0.079 0.000 1.046 112 Y CB 0.574 38.978 38.460 -0.093 0.000 1.316 112 Y HN 0.606 nan 8.280 nan 0.000 0.457 113 Y N 3.060 123.419 120.300 0.099 0.000 2.569 113 Y HA 0.267 4.822 4.550 0.010 0.000 0.332 113 Y C -0.481 175.465 175.900 0.076 0.000 1.120 113 Y CA -0.359 57.755 58.100 0.023 0.000 1.416 113 Y CB 0.635 39.081 38.460 -0.022 0.000 1.210 113 Y HN 0.699 nan 8.280 nan 0.000 0.528 114 Q N 7.375 127.115 119.800 -0.101 0.000 2.462 114 Q HA 0.278 4.623 4.340 0.008 0.000 0.247 114 Q C 0.870 176.581 176.000 -0.481 0.000 1.044 114 Q CA -0.479 55.185 55.803 -0.231 0.000 0.803 114 Q CB 1.049 29.715 28.738 -0.121 0.000 1.190 114 Q HN 0.797 nan 8.270 nan 0.000 0.507 115 R N 1.107 121.110 120.500 -0.829 0.000 2.127 115 R HA -0.187 4.158 4.340 0.008 0.000 0.238 115 R C 2.012 178.024 176.300 -0.479 0.000 1.134 115 R CA 1.321 56.837 56.100 -0.972 0.000 0.975 115 R CB 0.090 29.502 30.300 -1.481 0.000 0.865 115 R HN 0.594 nan 8.270 nan 0.000 0.447 116 Q N 0.952 120.572 119.800 -0.299 0.000 2.436 116 Q HA -0.106 4.239 4.340 0.008 0.000 0.209 116 Q C 1.409 177.371 176.000 -0.064 0.000 0.965 116 Q CA 1.308 57.035 55.803 -0.127 0.000 0.910 116 Q CB 0.017 28.703 28.738 -0.086 0.000 0.980 116 Q HN 0.434 nan 8.270 nan 0.000 0.491 117 L N 0.706 121.882 121.223 -0.079 0.000 2.607 117 L HA 0.253 4.598 4.340 0.008 0.000 0.228 117 L C 0.766 177.648 176.870 0.021 0.000 1.123 117 L CA -0.218 54.607 54.840 -0.024 0.000 0.890 117 L CB 0.531 42.572 42.059 -0.032 0.000 1.103 117 L HN -0.022 nan 8.230 nan 0.000 0.468 118 S N -0.465 115.259 115.700 0.040 0.000 2.438 118 S HA 0.175 4.650 4.470 0.008 0.000 0.316 118 S C 1.231 175.916 174.600 0.142 0.000 1.084 118 S CA -0.441 57.832 58.200 0.122 0.000 1.107 118 S CB 1.203 64.535 63.200 0.220 0.000 0.981 118 S HN 0.314 nan 8.310 nan 0.000 0.466 119 S N 3.034 118.800 115.700 0.110 0.000 2.453 119 S HA -0.092 4.383 4.470 0.008 0.000 0.231 119 S C 1.453 176.116 174.600 0.106 0.000 1.005 119 S CA 1.165 59.422 58.200 0.095 0.000 0.949 119 S CB -0.702 62.537 63.200 0.065 0.000 0.774 119 S HN 0.847 nan 8.310 nan 0.000 0.510 120 T N -2.437 112.196 114.554 0.131 0.000 3.086 120 T HA 0.223 4.578 4.350 0.008 0.000 0.250 120 T C 0.233 175.026 174.700 0.156 0.000 1.074 120 T CA -0.632 61.539 62.100 0.119 0.000 0.988 120 T CB -0.714 68.215 68.868 0.102 0.000 0.988 120 T HN 0.394 nan 8.240 nan 0.000 0.530 121 Y N 3.421 123.778 120.300 0.095 0.000 2.620 121 Y HA 0.349 4.903 4.550 0.007 0.000 0.330 121 Y C 0.102 176.048 175.900 0.077 0.000 1.186 121 Y CA -1.028 57.138 58.100 0.110 0.000 1.467 121 Y CB 0.295 38.804 38.460 0.083 0.000 1.262 121 Y HN 0.097 nan 8.280 nan 0.000 0.550 122 R N 4.861 124.950 120.500 -0.684 0.000 2.476 122 R HA 0.182 4.527 4.340 0.008 0.000 0.305 122 R C -1.504 174.308 176.300 -0.813 0.000 0.965 122 R CA -1.028 54.701 56.100 -0.618 0.000 0.867 122 R CB 1.184 31.348 30.300 -0.228 0.000 1.176 122 R HN 0.618 nan 8.270 nan 0.000 0.447 123 D N 3.465 123.444 120.400 -0.701 0.000 2.295 123 D HA 0.082 4.727 4.640 0.008 0.000 0.248 123 D C 0.687 176.925 176.300 -0.103 0.000 1.154 123 D CA -0.216 53.601 54.000 -0.304 0.000 0.857 123 D CB 1.144 41.897 40.800 -0.079 0.000 1.117 123 D HN 0.488 nan 8.370 nan 0.000 0.468 124 L N 3.603 124.816 121.223 -0.017 0.000 2.599 124 L HA 0.162 4.507 4.340 0.008 0.000 0.230 124 L C 1.039 177.924 176.870 0.025 0.000 1.141 124 L CA -0.078 54.769 54.840 0.010 0.000 0.877 124 L CB -0.247 41.835 42.059 0.038 0.000 1.009 124 L HN 0.496 nan 8.230 nan 0.000 0.447 125 R N 0.394 120.917 120.500 0.037 0.000 3.516 125 R HA -0.193 4.152 4.340 0.008 0.000 0.271 125 R C 0.057 176.381 176.300 0.040 0.000 1.098 125 R CA 0.717 56.840 56.100 0.038 0.000 0.732 125 R CB -1.644 28.669 30.300 0.022 0.000 1.152 125 R HN 0.283 nan 8.270 nan 0.000 0.455 126 K N 0.140 120.572 120.400 0.053 0.000 2.501 126 K HA 0.475 4.799 4.320 0.008 0.000 0.252 126 K C -0.081 176.558 176.600 0.065 0.000 0.934 126 K CA -0.124 56.193 56.287 0.050 0.000 0.797 126 K CB 1.935 34.463 32.500 0.046 0.000 1.270 126 K HN 0.130 nan 8.250 nan 0.000 0.431 127 G N 1.130 109.962 108.800 0.053 0.000 2.502 127 G HA2 0.543 4.508 3.960 0.008 0.000 0.305 127 G HA3 0.543 4.508 3.960 0.008 0.000 0.305 127 G C -1.287 173.650 174.900 0.062 0.000 1.190 127 G CA -0.543 44.594 45.100 0.062 0.000 0.933 127 G HN 0.382 nan 8.290 nan 0.000 0.503 128 V N 0.316 120.275 119.914 0.074 0.000 2.777 128 V HA 0.624 4.749 4.120 0.008 0.000 0.306 128 V C -2.069 174.007 176.094 -0.030 0.000 1.112 128 V CA -0.952 61.364 62.300 0.027 0.000 0.917 128 V CB 1.784 33.646 31.823 0.064 0.000 1.018 128 V HN 0.771 nan 8.190 nan 0.000 0.426 129 Y N 5.880 126.017 120.300 -0.271 0.000 2.326 129 Y HA 0.753 5.307 4.550 0.007 0.000 0.331 129 Y C -0.900 174.652 175.900 -0.580 0.000 0.962 129 Y CA -0.915 56.959 58.100 -0.377 0.000 1.167 129 Y CB 1.988 40.307 38.460 -0.235 0.000 1.148 129 Y HN 0.432 nan 8.280 nan 0.000 0.463 130 V N 9.594 128.666 119.914 -1.403 0.000 2.325 130 V HA 0.407 4.532 4.120 0.008 0.000 0.280 130 V C -2.503 172.614 176.094 -1.629 0.000 1.016 130 V CA -1.532 59.835 62.300 -1.555 0.000 0.818 130 V CB 1.345 31.947 31.823 -2.036 0.000 1.019 130 V HN 0.660 nan 8.190 nan 0.000 0.434 131 P HA 0.483 nan 4.420 nan 0.000 0.300 131 P C -1.537 175.389 177.300 -0.623 0.000 1.326 131 P CA -0.380 62.184 63.100 -0.893 0.000 0.844 131 P CB 1.671 32.969 31.700 -0.669 0.000 0.992 137 W N 1.350 122.403 121.300 -0.410 0.000 3.032 137 W HA 0.612 5.274 4.660 0.004 0.000 0.335 137 W C -1.501 174.884 176.519 -0.222 0.000 1.154 137 W CA -0.610 56.525 57.345 -0.350 0.000 1.204 137 W CB 1.250 30.302 29.460 -0.679 0.000 1.416 137 W HN 0.664 nan 8.180 nan 0.000 0.521 138 E N 1.117 121.480 120.200 0.270 0.000 2.238 138 E HA 0.686 5.041 4.350 0.008 0.000 0.267 138 E C -0.195 176.617 176.600 0.353 0.000 0.887 138 E CA -0.682 55.860 56.400 0.237 0.000 0.769 138 E CB 2.659 32.472 29.700 0.189 0.000 1.187 138 E HN 0.685 nan 8.360 nan 0.000 0.416 139 G N 1.500 110.499 108.800 0.331 0.000 2.687 139 G HA2 0.431 4.396 3.960 0.008 0.000 0.291 139 G HA3 0.431 4.396 3.960 0.008 0.000 0.291 139 G C -1.317 173.699 174.900 0.194 0.000 1.420 139 G CA -0.664 44.607 45.100 0.285 0.000 0.796 139 G HN 0.401 nan 8.290 nan 0.000 0.485 140 E N 0.115 120.411 120.200 0.160 0.000 2.176 140 E HA 0.412 4.767 4.350 0.008 0.000 0.267 140 E C -0.455 176.245 176.600 0.167 0.000 0.893 140 E CA -0.497 55.987 56.400 0.139 0.000 0.761 140 E CB 2.473 32.240 29.700 0.112 0.000 1.133 140 E HN 0.254 nan 8.360 nan 0.000 0.409 141 L N 2.318 123.634 121.223 0.156 0.000 2.397 141 L HA 0.594 4.939 4.340 0.008 0.000 0.271 141 L C 0.741 177.715 176.870 0.174 0.000 1.148 141 L CA 0.021 54.957 54.840 0.159 0.000 0.825 141 L CB 0.746 42.880 42.059 0.126 0.000 1.117 141 L HN 0.703 nan 8.230 nan 0.000 0.456 142 G N 0.611 109.527 108.800 0.193 0.000 2.548 142 G HA2 0.595 4.560 3.960 0.008 0.000 0.301 142 G HA3 0.595 4.560 3.960 0.008 0.000 0.301 142 G C -1.254 173.746 174.900 0.167 0.000 1.349 142 G CA -0.082 45.121 45.100 0.172 0.000 0.792 142 G HN 0.593 nan 8.290 nan 0.000 0.481 143 T N -2.122 112.499 114.554 0.113 0.000 2.906 143 T HA 0.783 5.138 4.350 0.008 0.000 0.295 143 T C -1.446 173.363 174.700 0.182 0.000 1.075 143 T CA -0.588 61.596 62.100 0.140 0.000 1.005 143 T CB 2.935 71.848 68.868 0.075 0.000 1.136 143 T HN 0.779 nan 8.240 nan 0.000 0.498 144 D N -0.368 120.148 120.400 0.193 0.000 2.725 144 D HA 0.302 4.947 4.640 0.008 0.000 0.292 144 D C -1.210 175.183 176.300 0.156 0.000 1.288 144 D CA -0.691 53.433 54.000 0.206 0.000 0.784 144 D CB 1.422 42.418 40.800 0.327 0.000 1.308 144 D HN 0.705 nan 8.370 nan 0.000 0.429 145 L N 1.031 122.333 121.223 0.132 0.000 2.319 145 L HA 0.519 4.864 4.340 0.008 0.000 0.280 145 L C -0.149 176.782 176.870 0.102 0.000 1.099 145 L CA -0.613 54.288 54.840 0.101 0.000 0.828 145 L CB 1.135 43.241 42.059 0.078 0.000 1.150 145 L HN 0.094 nan 8.230 nan 0.000 0.442 146 V N 2.223 122.204 119.914 0.111 0.000 2.680 146 V HA 0.593 4.718 4.120 0.008 0.000 0.309 146 V C -0.191 175.952 176.094 0.082 0.000 1.052 146 V CA -0.413 61.948 62.300 0.101 0.000 0.908 146 V CB 2.055 33.962 31.823 0.140 0.000 1.001 146 V HN 0.846 nan 8.190 nan 0.000 0.431 147 S N 3.550 119.268 115.700 0.030 0.000 2.627 147 S HA 0.746 5.221 4.470 0.008 0.000 0.283 147 S C -0.882 173.706 174.600 -0.019 0.000 1.127 147 S CA -0.593 57.620 58.200 0.022 0.000 0.863 147 S CB 2.035 65.242 63.200 0.012 0.000 1.121 147 S HN 0.553 nan 8.310 nan 0.000 0.479 148 I N 2.338 122.902 120.570 -0.009 0.000 2.466 148 I HA 0.279 4.454 4.170 0.008 0.000 0.279 148 I C -2.114 173.981 176.117 -0.038 0.000 1.033 148 I CA -2.143 59.142 61.300 -0.024 0.000 1.123 148 I CB 1.966 39.965 38.000 -0.003 0.000 1.237 148 I HN 0.377 nan 8.210 nan 0.000 0.460 149 P HA -0.192 nan 4.420 nan 0.000 0.216 149 P C 0.367 177.442 177.300 -0.374 0.000 1.157 149 P CA 1.575 64.525 63.100 -0.249 0.000 0.880 149 P CB 0.067 31.585 31.700 -0.302 0.000 0.791 150 H N -1.070 118.020 119.070 0.034 0.000 2.423 150 H HA 0.544 5.105 4.556 0.008 0.000 0.227 150 H C 0.889 176.245 175.328 0.046 0.000 1.596 150 H CA 0.083 56.155 56.048 0.040 0.000 1.207 150 H CB -0.146 29.638 29.762 0.036 0.000 1.595 150 H HN 0.132 nan 8.280 nan 0.000 0.534 151 G N 1.235 110.088 108.800 0.089 0.000 2.772 151 G HA2 0.213 4.178 3.960 0.008 0.000 0.284 151 G HA3 0.213 4.178 3.960 0.008 0.000 0.284 151 G C -2.833 172.119 174.900 0.087 0.000 1.217 151 G CA -1.015 44.141 45.100 0.094 0.000 0.831 151 G HN -0.001 nan 8.290 nan 0.000 0.523 152 P HA 0.124 nan 4.420 nan 0.000 0.268 152 P C -0.728 176.602 177.300 0.051 0.000 1.205 152 P CA -0.152 62.996 63.100 0.080 0.000 0.771 152 P CB 0.722 32.462 31.700 0.067 0.000 0.858 153 N N 2.330 121.058 118.700 0.047 0.000 3.178 153 N HA 0.173 4.918 4.740 0.008 0.000 0.300 153 N C 0.025 175.550 175.510 0.025 0.000 1.242 153 N CA 0.116 53.183 53.050 0.028 0.000 1.192 153 N CB -0.181 38.321 38.487 0.025 0.000 1.463 153 N HN 0.311 nan 8.380 nan 0.000 0.539 154 V N -2.114 117.812 119.914 0.021 0.000 3.049 154 V HA 0.642 4.767 4.120 0.008 0.000 0.309 154 V C -0.158 175.943 176.094 0.012 0.000 1.148 154 V CA -0.715 61.593 62.300 0.013 0.000 0.990 154 V CB 2.190 34.013 31.823 -0.000 0.000 1.039 154 V HN 0.044 nan 8.190 nan 0.000 0.430 155 T N 3.174 117.733 114.554 0.008 0.000 2.812 155 T HA 0.759 5.114 4.350 0.008 0.000 0.282 155 T C -0.349 174.352 174.700 0.001 0.000 0.990 155 T CA -0.321 61.790 62.100 0.018 0.000 0.960 155 T CB 1.360 70.241 68.868 0.022 0.000 0.948 155 T HN 1.532 nan 8.240 nan 0.000 0.438 156 V N 1.436 121.355 119.914 0.009 0.000 2.914 156 V HA 0.725 4.850 4.120 0.008 0.000 0.314 156 V C -0.365 175.741 176.094 0.019 0.000 1.084 156 V CA -1.541 60.742 62.300 -0.029 0.000 0.963 156 V CB 1.952 33.693 31.823 -0.137 0.000 1.025 156 V HN 0.831 nan 8.190 nan 0.000 0.432 157 R N 2.167 122.669 120.500 0.003 0.000 2.202 157 R HA 0.779 5.124 4.340 0.008 0.000 0.334 157 R C -0.297 176.032 176.300 0.049 0.000 1.036 157 R CA 0.305 56.430 56.100 0.042 0.000 0.878 157 R CB 0.828 31.146 30.300 0.030 0.000 1.067 157 R HN 1.234 nan 8.270 nan 0.000 0.457 158 A N 4.151 127.046 122.820 0.124 0.000 2.423 158 A HA 0.432 4.757 4.320 0.008 0.000 0.304 158 A C -0.992 176.729 177.584 0.227 0.000 1.104 158 A CA -1.074 51.067 52.037 0.174 0.000 0.757 158 A CB 1.282 20.463 19.000 0.301 0.000 1.313 158 A HN 0.790 nan 8.150 nan 0.000 0.423 159 N N 0.471 119.305 118.700 0.223 0.000 2.492 159 N HA 0.350 5.094 4.740 0.008 0.000 0.262 159 N C -0.894 174.796 175.510 0.301 0.000 1.202 159 N CA 0.690 53.873 53.050 0.221 0.000 0.926 159 N CB 0.661 39.256 38.487 0.181 0.000 1.078 159 N HN 0.513 nan 8.380 nan 0.000 0.454 160 I N 0.834 121.532 120.570 0.214 0.000 2.534 160 I HA 0.302 4.477 4.170 0.008 0.000 0.288 160 I C -0.406 175.757 176.117 0.077 0.000 1.077 160 I CA -0.974 60.373 61.300 0.078 0.000 1.051 160 I CB 1.958 39.965 38.000 0.012 0.000 1.234 160 I HN 0.372 nan 8.210 nan 0.000 0.425 161 A N 4.977 127.788 122.820 -0.015 0.000 2.252 161 A HA 0.776 5.101 4.320 0.008 0.000 0.309 161 A C 0.181 177.748 177.584 -0.029 0.000 1.285 161 A CA -0.434 51.636 52.037 0.056 0.000 0.900 161 A CB 0.632 19.717 19.000 0.142 0.000 1.157 161 A HN 0.801 nan 8.150 nan 0.000 0.536 162 A N 4.055 126.928 122.820 0.088 0.000 2.343 162 A HA 0.537 4.862 4.320 0.008 0.000 0.305 162 A C 0.103 177.721 177.584 0.057 0.000 1.308 162 A CA -0.332 51.759 52.037 0.089 0.000 0.949 162 A CB -0.440 18.619 19.000 0.097 0.000 1.148 162 A HN 0.769 nan 8.150 nan 0.000 0.545 163 I N 3.467 124.038 120.570 0.001 0.000 2.505 163 I HA 0.048 4.223 4.170 0.008 0.000 0.287 163 I C 1.520 177.693 176.117 0.092 0.000 1.104 163 I CA 0.380 61.708 61.300 0.046 0.000 1.387 163 I CB 0.953 38.939 38.000 -0.023 0.000 1.404 163 I HN 0.838 nan 8.210 nan 0.000 0.528 164 T N 1.142 115.762 114.554 0.109 0.000 2.971 164 T HA 0.282 4.637 4.350 0.008 0.000 0.252 164 T C 0.453 175.207 174.700 0.089 0.000 1.022 164 T CA -0.119 62.018 62.100 0.062 0.000 0.980 164 T CB 0.296 69.189 68.868 0.042 0.000 1.044 164 T HN 0.574 nan 8.240 nan 0.000 0.501 165 E N 1.209 121.495 120.200 0.144 0.000 2.304 165 E HA 0.560 4.914 4.350 0.008 0.000 0.277 165 E C -1.486 175.235 176.600 0.200 0.000 0.898 165 E CA -0.775 55.716 56.400 0.151 0.000 0.764 165 E CB 2.361 32.126 29.700 0.107 0.000 1.216 165 E HN 0.385 nan 8.360 nan 0.000 0.419 166 S N 1.482 117.317 115.700 0.225 0.000 2.541 166 S HA 0.564 5.039 4.470 0.008 0.000 0.271 166 S C -1.514 173.224 174.600 0.231 0.000 1.133 166 S CA -0.999 57.336 58.200 0.225 0.000 0.876 166 S CB 2.263 65.580 63.200 0.194 0.000 1.105 166 S HN 0.432 nan 8.310 nan 0.000 0.470 167 D N 0.871 121.398 120.400 0.210 0.000 2.549 167 D HA 0.399 5.044 4.640 0.008 0.000 0.251 167 D C -0.364 176.074 176.300 0.230 0.000 1.153 167 D CA -0.422 53.694 54.000 0.193 0.000 0.861 167 D CB 0.811 41.695 40.800 0.140 0.000 1.207 167 D HN 0.731 nan 8.370 nan 0.000 0.543 168 K N 1.939 122.481 120.400 0.235 0.000 3.130 168 K HA -0.267 4.058 4.320 0.008 0.000 0.282 168 K C 0.472 177.233 176.600 0.269 0.000 1.145 168 K CA 0.646 57.075 56.287 0.236 0.000 0.831 168 K CB -1.443 31.172 32.500 0.191 0.000 1.226 168 K HN 0.412 nan 8.250 nan 0.000 0.478 169 F N 0.659 120.658 119.950 0.082 0.000 2.138 169 F HA 0.190 4.723 4.527 0.010 0.000 0.283 169 F C 0.823 176.576 175.800 -0.077 0.000 1.100 169 F CA 0.343 58.338 58.000 -0.007 0.000 1.189 169 F CB 0.079 38.980 39.000 -0.164 0.000 1.060 169 F HN -0.052 nan 8.300 nan 0.000 0.492 170 F N 2.139 122.027 119.950 -0.102 0.000 2.572 170 F HA 0.144 4.674 4.527 0.006 0.000 0.370 170 F C 0.225 175.877 175.800 -0.247 0.000 1.103 170 F CA -0.015 57.720 58.000 -0.442 0.000 1.286 170 F CB -0.052 38.674 39.000 -0.456 0.000 1.105 170 F HN -0.191 nan 8.300 nan 0.000 0.583 171 I N 3.398 123.714 120.570 -0.424 0.000 2.315 171 I HA 0.075 4.249 4.170 0.008 0.000 0.291 171 I C 0.300 176.122 176.117 -0.492 0.000 1.006 171 I CA -0.443 60.653 61.300 -0.340 0.000 1.265 171 I CB 0.893 38.693 38.000 -0.333 0.000 1.387 171 I HN 0.621 nan 8.210 nan 0.000 0.475 172 N N 5.213 123.446 118.700 -0.777 0.000 2.411 172 N HA 0.029 4.774 4.740 0.008 0.000 0.265 172 N C 1.023 176.206 175.510 -0.545 0.000 1.266 172 N CA 0.886 53.262 53.050 -1.123 0.000 0.889 172 N CB 0.397 37.870 38.487 -1.690 0.000 1.069 172 N HN 0.994 nan 8.380 nan 0.000 0.476 173 G N 1.888 110.449 108.800 -0.398 0.000 2.157 173 G HA2 -0.328 3.637 3.960 0.008 0.000 0.248 173 G HA3 -0.328 3.637 3.960 0.008 0.000 0.248 173 G C 0.835 175.602 174.900 -0.223 0.000 0.979 173 G CA 0.508 45.457 45.100 -0.252 0.000 0.650 173 G HN 0.761 nan 8.290 nan 0.000 0.529 174 S N -0.130 115.369 115.700 -0.335 0.000 2.461 174 S HA 0.056 4.531 4.470 0.008 0.000 0.228 174 S C 1.352 175.801 174.600 -0.251 0.000 1.005 174 S CA 1.259 59.275 58.200 -0.306 0.000 0.942 174 S CB -0.163 62.620 63.200 -0.694 0.000 0.776 174 S HN 1.708 nan 8.310 nan 0.000 0.514 175 N N 0.486 118.998 118.700 -0.315 0.000 2.909 175 N HA -0.130 4.615 4.740 0.008 0.000 0.242 175 N C -0.322 174.914 175.510 -0.457 0.000 0.975 175 N CA 1.418 54.307 53.050 -0.268 0.000 0.921 175 N CB -1.943 36.452 38.487 -0.152 0.000 1.112 175 N HN 0.887 nan 8.380 nan 0.000 0.581 176 W N -0.269 120.759 121.300 -0.454 0.000 2.570 176 W HA 0.664 5.328 4.660 0.007 0.000 0.337 176 W C 0.068 176.459 176.519 -0.214 0.000 1.067 176 W CA -0.639 56.463 57.345 -0.405 0.000 1.229 176 W CB 0.594 29.873 29.460 -0.302 0.000 1.355 176 W HN 0.008 nan 8.180 nan 0.000 0.555 177 E N 1.671 121.979 120.200 0.180 0.000 2.562 177 E HA 0.342 4.697 4.350 0.008 0.000 0.214 177 E C 0.589 177.364 176.600 0.292 0.000 0.979 177 E CA -0.009 56.426 56.400 0.058 0.000 1.002 177 E CB 1.400 31.021 29.700 -0.132 0.000 1.048 177 E HN 0.635 nan 8.360 nan 0.000 0.488 178 G N 0.254 109.307 108.800 0.423 0.000 2.600 178 G HA2 0.586 4.551 3.960 0.008 0.000 0.293 178 G HA3 0.586 4.551 3.960 0.008 0.000 0.293 178 G C -1.826 173.140 174.900 0.110 0.000 1.408 178 G CA -0.702 44.556 45.100 0.263 0.000 0.782 178 G HN 0.067 nan 8.290 nan 0.000 0.482 179 I N -0.173 120.408 120.570 0.018 0.000 2.582 179 I HA 0.644 4.819 4.170 0.008 0.000 0.292 179 I C -1.549 174.609 176.117 0.069 0.000 1.066 179 I CA -1.214 60.046 61.300 -0.067 0.000 1.053 179 I CB 2.031 40.037 38.000 0.009 0.000 1.241 179 I HN 0.439 nan 8.210 nan 0.000 0.421 180 L N 7.948 129.174 121.223 0.004 0.000 2.283 180 L HA 0.606 4.951 4.340 0.008 0.000 0.281 180 L C 0.035 176.884 176.870 -0.036 0.000 1.033 180 L CA -0.087 54.759 54.840 0.010 0.000 0.848 180 L CB 0.864 42.813 42.059 -0.183 0.000 1.226 180 L HN 0.630 nan 8.230 nan 0.000 0.429 181 G N 5.288 114.121 108.800 0.055 0.000 2.365 181 G HA2 0.356 4.321 3.960 0.008 0.000 0.293 181 G HA3 0.356 4.321 3.960 0.008 0.000 0.293 181 G C 0.531 175.429 174.900 -0.003 0.000 1.128 181 G CA -0.388 44.735 45.100 0.038 0.000 0.971 181 G HN 0.744 nan 8.290 nan 0.000 0.422 182 L N 1.940 123.110 121.223 -0.087 0.000 2.592 182 L HA 0.222 4.567 4.340 0.008 0.000 0.227 182 L C 1.976 178.817 176.870 -0.050 0.000 1.127 182 L CA -0.088 54.656 54.840 -0.160 0.000 0.884 182 L CB -0.142 41.608 42.059 -0.516 0.000 1.065 182 L HN 0.572 nan 8.230 nan 0.000 0.457 183 A N -0.807 121.968 122.820 -0.073 0.000 2.260 183 A HA 0.344 4.669 4.320 0.008 0.000 0.278 183 A C -0.550 176.810 177.584 -0.373 0.000 1.269 183 A CA -0.208 51.617 52.037 -0.354 0.000 0.824 183 A CB -0.031 18.824 19.000 -0.242 0.000 1.238 183 A HN 0.093 nan 8.150 nan 0.000 0.507 184 Y N -1.485 118.706 120.300 -0.182 0.000 2.314 184 Y HA 0.370 4.924 4.550 0.008 0.000 0.334 184 Y C 1.670 177.559 175.900 -0.018 0.000 1.266 184 Y CA 0.334 58.398 58.100 -0.060 0.000 1.391 184 Y CB 0.694 39.124 38.460 -0.049 0.000 1.306 184 Y HN 0.653 nan 8.280 nan 0.000 0.558 185 A N 0.702 123.641 122.820 0.199 0.000 2.076 185 A HA -0.214 4.111 4.320 0.008 0.000 0.220 185 A C 1.974 179.615 177.584 0.094 0.000 1.160 185 A CA 1.733 53.842 52.037 0.120 0.000 0.653 185 A CB -0.752 18.313 19.000 0.110 0.000 0.801 185 A HN 0.952 nan 8.150 nan 0.000 0.455 186 E N 0.243 120.512 120.200 0.114 0.000 2.209 186 E HA -0.175 4.180 4.350 0.008 0.000 0.196 186 E C 1.473 178.120 176.600 0.077 0.000 0.993 186 E CA 1.464 57.919 56.400 0.092 0.000 0.819 186 E CB -0.228 29.539 29.700 0.113 0.000 0.745 186 E HN 0.849 nan 8.360 nan 0.000 0.477 187 I N -2.800 117.789 120.570 0.030 0.000 3.941 187 I HA 0.411 4.586 4.170 0.008 0.000 0.335 187 I C 0.476 176.581 176.117 -0.021 0.000 1.402 187 I CA -0.625 60.647 61.300 -0.048 0.000 1.112 187 I CB 0.481 38.296 38.000 -0.308 0.000 1.043 187 I HN -0.107 nan 8.210 nan 0.000 0.395 188 A N 2.036 124.869 122.820 0.022 0.000 2.407 188 A HA 0.590 4.915 4.320 0.008 0.000 0.248 188 A C 0.079 177.682 177.584 0.031 0.000 1.082 188 A CA -0.306 51.759 52.037 0.047 0.000 0.785 188 A CB 0.414 19.457 19.000 0.073 0.000 1.020 188 A HN 0.328 nan 8.150 nan 0.000 0.489 189 R N 1.721 122.238 120.500 0.028 0.000 2.604 189 R HA 0.358 4.703 4.340 0.008 0.000 0.287 189 R C -2.271 174.042 176.300 0.022 0.000 0.970 189 R CA -2.245 53.845 56.100 -0.016 0.000 0.946 189 R CB 0.595 30.823 30.300 -0.119 0.000 1.127 189 R HN 0.397 nan 8.270 nan 0.000 0.473 190 P HA -0.098 nan 4.420 nan 0.000 0.223 190 P C -0.703 176.598 177.300 0.001 0.000 1.151 190 P CA 1.224 64.319 63.100 -0.008 0.000 0.787 190 P CB 0.420 32.124 31.700 0.007 0.000 0.788 191 D N -4.153 116.258 120.400 0.018 0.000 2.779 191 D HA 0.061 4.706 4.640 0.008 0.000 0.331 191 D C -0.389 175.932 176.300 0.034 0.000 1.331 191 D CA -0.685 53.329 54.000 0.022 0.000 0.866 191 D CB -0.310 40.501 40.800 0.019 0.000 1.409 191 D HN -0.269 nan 8.370 nan 0.000 0.486 192 D N -0.849 119.571 120.400 0.034 0.000 2.392 192 D HA -0.089 4.556 4.640 0.008 0.000 0.228 192 D C 1.249 177.575 176.300 0.043 0.000 1.003 192 D CA 0.902 54.928 54.000 0.042 0.000 0.917 192 D CB -0.386 40.437 40.800 0.039 0.000 0.890 192 D HN 0.293 nan 8.370 nan 0.000 0.532 193 S N -0.719 115.004 115.700 0.038 0.000 2.527 193 S HA 0.020 4.495 4.470 0.008 0.000 0.222 193 S C 0.772 175.400 174.600 0.047 0.000 0.985 193 S CA -0.602 57.620 58.200 0.037 0.000 0.921 193 S CB -0.372 62.846 63.200 0.029 0.000 0.772 193 S HN 0.222 nan 8.310 nan 0.000 0.529 194 L N 3.439 124.697 121.223 0.058 0.000 2.334 194 L HA 0.391 4.736 4.340 0.008 0.000 0.286 194 L C 0.153 177.074 176.870 0.084 0.000 1.108 194 L CA -0.428 54.457 54.840 0.074 0.000 0.875 194 L CB 0.027 42.138 42.059 0.087 0.000 1.246 194 L HN 0.279 nan 8.230 nan 0.000 0.439 195 E N 6.368 126.613 120.200 0.074 0.000 2.585 195 E HA 0.044 4.399 4.350 0.008 0.000 0.252 195 E C -2.127 174.530 176.600 0.096 0.000 0.981 195 E CA -1.238 55.205 56.400 0.072 0.000 0.943 195 E CB 0.530 30.256 29.700 0.044 0.000 0.923 195 E HN 0.464 nan 8.360 nan 0.000 0.486 196 P HA -0.045 nan 4.420 nan 0.000 0.272 196 P C -0.067 177.309 177.300 0.128 0.000 1.230 196 P CA -0.157 63.026 63.100 0.138 0.000 0.788 196 P CB 0.375 32.146 31.700 0.119 0.000 0.949 197 F N 2.197 122.168 119.950 0.034 0.000 2.091 197 F HA -0.239 4.291 4.527 0.006 0.000 0.299 197 F C 1.868 177.644 175.800 -0.040 0.000 1.103 197 F CA 1.595 59.563 58.000 -0.053 0.000 1.228 197 F CB -0.662 38.212 39.000 -0.211 0.000 0.984 197 F HN 0.256 nan 8.300 nan 0.000 0.477 198 F N 1.150 121.006 119.950 -0.156 0.000 2.293 198 F HA -0.101 4.431 4.527 0.008 0.000 0.300 198 F C 1.866 177.535 175.800 -0.218 0.000 1.086 198 F CA 1.847 59.701 58.000 -0.244 0.000 1.375 198 F CB -0.547 38.412 39.000 -0.069 0.000 1.045 198 F HN 0.001 nan 8.300 nan 0.000 0.516 199 D N -0.876 119.527 120.400 0.005 0.000 2.117 199 D HA -0.160 4.485 4.640 0.008 0.000 0.198 199 D C 2.347 178.548 176.300 -0.164 0.000 0.982 199 D CA 1.592 55.582 54.000 -0.016 0.000 0.828 199 D CB -0.177 40.657 40.800 0.056 0.000 0.967 199 D HN 0.146 nan 8.370 nan 0.000 0.464 200 S N 0.276 115.833 115.700 -0.237 0.000 2.368 200 S HA -0.111 4.364 4.470 0.008 0.000 0.224 200 S C 1.765 176.131 174.600 -0.390 0.000 1.029 200 S CA 0.314 58.355 58.200 -0.265 0.000 0.988 200 S CB -0.274 62.782 63.200 -0.239 0.000 0.838 200 S HN 0.169 nan 8.310 nan 0.000 0.462 201 L N 2.119 122.950 121.223 -0.655 0.000 1.989 201 L HA -0.075 4.269 4.340 0.008 0.000 0.211 201 L C 2.185 178.764 176.870 -0.485 0.000 1.071 201 L CA 1.758 56.187 54.840 -0.684 0.000 0.749 201 L CB -0.815 40.641 42.059 -1.005 0.000 0.890 201 L HN 0.150 nan 8.230 nan 0.000 0.431 202 V N -0.218 119.400 119.914 -0.494 0.000 2.427 202 V HA -0.263 3.862 4.120 0.008 0.000 0.248 202 V C 2.617 178.588 176.094 -0.205 0.000 1.051 202 V CA 2.010 64.121 62.300 -0.314 0.000 1.048 202 V CB -0.755 30.939 31.823 -0.215 0.000 0.666 202 V HN 0.534 nan 8.190 nan 0.000 0.456 203 K N -0.145 120.144 120.400 -0.184 0.000 2.155 203 K HA -0.149 4.176 4.320 0.008 0.000 0.203 203 K C 2.019 178.526 176.600 -0.155 0.000 1.052 203 K CA 1.293 57.498 56.287 -0.136 0.000 0.948 203 K CB 0.027 32.468 32.500 -0.099 0.000 0.728 203 K HN 0.524 nan 8.250 nan 0.000 0.448 204 Q N 0.055 119.747 119.800 -0.180 0.000 2.408 204 Q HA 0.016 4.361 4.340 0.008 0.000 0.205 204 Q C 0.384 176.275 176.000 -0.182 0.000 0.919 204 Q CA 0.667 56.373 55.803 -0.162 0.000 0.932 204 Q CB 1.063 29.717 28.738 -0.140 0.000 1.058 204 Q HN 0.361 nan 8.270 nan 0.000 0.517 205 T N -4.078 110.345 114.554 -0.218 0.000 2.693 205 T HA 0.280 4.635 4.350 0.008 0.000 0.278 205 T C -0.050 174.474 174.700 -0.293 0.000 0.994 205 T CA -0.747 61.230 62.100 -0.204 0.000 1.033 205 T CB 0.756 69.559 68.868 -0.108 0.000 1.342 205 T HN 0.017 nan 8.240 nan 0.000 0.538 206 H N -1.026 118.018 119.070 -0.044 0.000 2.529 206 H HA 0.483 5.044 4.556 0.009 0.000 0.277 206 H C 0.271 175.590 175.328 -0.016 0.000 1.004 206 H CA -0.234 55.800 56.048 -0.023 0.000 1.167 206 H CB -0.093 29.667 29.762 -0.004 0.000 1.445 206 H HN 0.268 nan 8.280 nan 0.000 0.554 207 V N 3.182 123.112 119.914 0.027 0.000 2.493 207 V HA 0.009 4.134 4.120 0.008 0.000 0.292 207 V C -1.767 174.335 176.094 0.014 0.000 1.016 207 V CA -1.310 60.997 62.300 0.010 0.000 1.097 207 V CB 0.488 32.258 31.823 -0.088 0.000 0.947 207 V HN 0.181 nan 8.190 nan 0.000 0.479 208 P HA -0.017 nan 4.420 nan 0.000 0.265 208 P C 0.018 177.411 177.300 0.155 0.000 1.187 208 P CA 0.090 63.254 63.100 0.105 0.000 0.766 208 P CB 0.235 32.008 31.700 0.120 0.000 0.820 209 N N 3.927 122.729 118.700 0.171 0.000 2.971 209 N HA 0.203 4.947 4.740 0.008 0.000 0.294 209 N C -0.995 174.708 175.510 0.321 0.000 1.210 209 N CA 0.343 53.580 53.050 0.312 0.000 1.157 209 N CB -1.042 37.583 38.487 0.231 0.000 1.450 209 N HN 0.309 nan 8.380 nan 0.000 0.527 210 L N 2.126 123.587 121.223 0.396 0.000 2.700 210 L HA 0.494 4.839 4.340 0.008 0.000 0.255 210 L C -1.842 175.135 176.870 0.179 0.000 0.933 210 L CA -0.893 54.029 54.840 0.137 0.000 0.920 210 L CB 0.854 42.933 42.059 0.034 0.000 1.472 210 L HN 0.189 nan 8.230 nan 0.000 0.426 211 F N 1.573 121.451 119.950 -0.120 0.000 2.613 211 F HA 0.923 5.456 4.527 0.009 0.000 0.314 211 F C -0.910 174.809 175.800 -0.136 0.000 1.075 211 F CA -0.573 57.343 58.000 -0.140 0.000 0.945 211 F CB 1.873 40.722 39.000 -0.251 0.000 1.310 211 F HN 0.442 nan 8.300 nan 0.000 0.467 212 S N 1.860 117.577 115.700 0.029 0.000 2.541 212 S HA 0.835 5.310 4.470 0.008 0.000 0.280 212 S C -1.565 173.076 174.600 0.067 0.000 1.112 212 S CA -0.804 57.309 58.200 -0.144 0.000 0.925 212 S CB 1.709 64.658 63.200 -0.418 0.000 1.067 212 S HN 0.857 nan 8.310 nan 0.000 0.479 213 L N 2.250 123.490 121.223 0.028 0.000 2.356 213 L HA 0.576 4.921 4.340 0.008 0.000 0.277 213 L C -0.313 176.652 176.870 0.158 0.000 0.996 213 L CA -0.428 54.480 54.840 0.114 0.000 0.822 213 L CB 1.990 44.120 42.059 0.120 0.000 1.256 213 L HN 0.780 nan 8.230 nan 0.000 0.413 214 Q N 4.918 124.822 119.800 0.173 0.000 2.413 214 Q HA 0.485 4.830 4.340 0.008 0.000 0.258 214 Q C -1.656 174.293 176.000 -0.085 0.000 1.037 214 Q CA -0.550 55.334 55.803 0.135 0.000 0.764 214 Q CB 1.294 30.090 28.738 0.097 0.000 1.217 214 Q HN 0.632 nan 8.270 nan 0.000 0.490 215 L N 3.239 124.351 121.223 -0.185 0.000 2.275 215 L HA 0.484 4.829 4.340 0.008 0.000 0.288 215 L C -0.624 176.046 176.870 -0.334 0.000 1.046 215 L CA -0.856 53.670 54.840 -0.522 0.000 0.805 215 L CB 1.372 43.006 42.059 -0.710 0.000 1.193 215 L HN 0.667 nan 8.230 nan 0.000 0.426 216 c N 3.175 121.601 118.600 -0.290 0.000 2.258 216 c HA 0.494 5.069 4.570 0.008 0.000 0.321 216 c C 1.038 175.150 174.090 0.036 0.000 1.168 216 c CA -0.985 55.295 56.329 -0.082 0.000 1.531 216 c CB 0.069 42.546 42.510 -0.055 0.000 2.095 216 c HN 0.926 nan 8.230 nan 0.000 0.449 217 G N 1.769 110.588 108.800 0.031 0.000 2.432 217 G HA2 0.450 4.415 3.960 0.008 0.000 0.257 217 G HA3 0.450 4.415 3.960 0.008 0.000 0.257 217 G C 0.807 175.638 174.900 -0.114 0.000 1.238 217 G CA 0.213 45.332 45.100 0.032 0.000 0.838 217 G HN 0.960 nan 8.290 nan 0.000 0.547 218 A N 0.960 123.629 122.820 -0.251 0.000 2.067 218 A HA 0.412 4.737 4.320 0.008 0.000 0.217 218 A C 2.170 179.338 177.584 -0.694 0.000 1.156 218 A CA 1.541 53.231 52.037 -0.579 0.000 0.683 218 A CB -0.439 17.999 19.000 -0.936 0.000 0.808 218 A HN 2.303 nan 8.150 nan 0.000 0.455 219 G N -2.198 106.391 108.800 -0.351 0.000 2.176 219 G HA2 -0.228 3.737 3.960 0.008 0.000 0.253 219 G HA3 -0.228 3.737 3.960 0.008 0.000 0.253 219 G C 0.119 175.099 174.900 0.134 0.000 0.979 219 G CA 0.518 45.572 45.100 -0.076 0.000 0.641 219 G HN 1.528 nan 8.290 nan 0.000 0.530 220 F N -2.545 117.452 119.950 0.078 0.000 2.713 220 F HA 0.765 5.297 4.527 0.008 0.000 0.311 220 F C -2.989 172.820 175.800 0.014 0.000 1.141 220 F CA -2.905 55.123 58.000 0.046 0.000 0.939 220 F CB 0.272 39.296 39.000 0.040 0.000 1.325 220 F HN -0.063 nan 8.300 nan 0.000 0.453 221 P HA 0.292 nan 4.420 nan 0.000 0.268 221 P C -1.087 176.309 177.300 0.160 0.000 1.204 221 P CA 0.183 63.345 63.100 0.104 0.000 0.768 221 P CB 0.615 32.357 31.700 0.069 0.000 0.842 222 L N 3.453 124.713 121.223 0.061 0.000 2.325 222 L HA 0.374 4.719 4.340 0.008 0.000 0.281 222 L C 0.736 177.628 176.870 0.038 0.000 1.004 222 L CA -0.990 53.890 54.840 0.067 0.000 0.823 222 L CB 1.290 43.354 42.059 0.009 0.000 1.236 222 L HN 0.407 nan 8.230 nan 0.000 0.415 223 N N 1.480 120.207 118.700 0.044 0.000 2.317 223 N HA -0.032 4.713 4.740 0.008 0.000 0.245 223 N C 0.650 176.164 175.510 0.007 0.000 1.294 223 N CA -0.409 52.651 53.050 0.018 0.000 0.924 223 N CB 0.446 38.942 38.487 0.015 0.000 1.186 223 N HN 0.632 nan 8.380 nan 0.000 0.495 224 Q N -0.586 119.209 119.800 -0.008 0.000 2.181 224 Q HA -0.170 4.175 4.340 0.008 0.000 0.205 224 Q C 0.925 176.921 176.000 -0.006 0.000 0.980 224 Q CA 1.761 57.554 55.803 -0.017 0.000 0.862 224 Q CB -0.088 28.629 28.738 -0.034 0.000 0.905 224 Q HN 0.742 nan 8.270 nan 0.000 0.429 225 S N 0.133 115.833 115.700 -0.001 0.000 2.425 225 S HA -0.045 4.430 4.470 0.008 0.000 0.225 225 S C 1.404 176.014 174.600 0.018 0.000 1.024 225 S CA 0.773 58.975 58.200 0.004 0.000 0.951 225 S CB 0.040 63.240 63.200 0.001 0.000 0.796 225 S HN 0.426 nan 8.310 nan 0.000 0.498 226 E N 0.738 120.954 120.200 0.026 0.000 2.107 226 E HA -0.027 4.328 4.350 0.008 0.000 0.191 226 E C 1.923 178.545 176.600 0.037 0.000 0.982 226 E CA 0.745 57.170 56.400 0.041 0.000 0.809 226 E CB -0.146 29.594 29.700 0.067 0.000 0.756 226 E HN 0.241 nan 8.360 nan 0.000 0.459 227 V N 1.120 121.051 119.914 0.029 0.000 3.141 227 V HA -0.105 4.020 4.120 0.008 0.000 0.265 227 V C 1.572 177.695 176.094 0.049 0.000 1.126 227 V CA 1.058 63.373 62.300 0.025 0.000 1.141 227 V CB -0.150 31.683 31.823 0.015 0.000 0.743 227 V HN 0.232 nan 8.190 nan 0.000 0.492 228 L N -0.242 121.012 121.223 0.052 0.000 2.375 228 L HA 0.249 4.594 4.340 0.008 0.000 0.215 228 L C 2.282 179.185 176.870 0.056 0.000 1.108 228 L CA 1.021 55.905 54.840 0.075 0.000 0.830 228 L CB -0.378 41.713 42.059 0.054 0.000 0.959 228 L HN 0.361 nan 8.230 nan 0.000 0.457 229 A N -1.498 121.344 122.820 0.037 0.000 2.390 229 A HA 0.145 4.470 4.320 0.008 0.000 0.232 229 A C 1.032 178.628 177.584 0.019 0.000 1.233 229 A CA -0.015 52.039 52.037 0.027 0.000 0.907 229 A CB 0.182 19.196 19.000 0.024 0.000 0.967 229 A HN 0.176 nan 8.150 nan 0.000 0.512 230 S N 0.181 115.893 115.700 0.019 0.000 2.525 230 S HA 0.474 4.949 4.470 0.008 0.000 0.278 230 S C -0.185 174.409 174.600 -0.009 0.000 1.234 230 S CA -0.356 57.850 58.200 0.010 0.000 1.058 230 S CB 0.869 64.077 63.200 0.014 0.000 0.983 230 S HN 0.197 nan 8.310 nan 0.000 0.495 231 V N 5.080 124.986 119.914 -0.013 0.000 2.470 231 V HA 0.343 4.468 4.120 0.008 0.000 0.276 231 V C 1.440 177.528 176.094 -0.010 0.000 1.040 231 V CA 0.418 62.703 62.300 -0.026 0.000 1.008 231 V CB 0.885 32.690 31.823 -0.029 0.000 0.990 231 V HN 1.095 nan 8.190 nan 0.000 0.477 232 G N 2.807 111.609 108.800 0.002 0.000 3.126 232 G HA2 0.575 4.540 3.960 0.008 0.000 0.224 232 G HA3 0.575 4.540 3.960 0.008 0.000 0.224 232 G C 0.514 175.434 174.900 0.034 0.000 1.142 232 G CA 0.511 45.679 45.100 0.114 0.000 0.759 232 G HN 1.292 nan 8.290 nan 0.000 0.550 233 G N -0.953 107.823 108.800 -0.041 0.000 2.340 233 G HA2 0.359 4.324 3.960 0.008 0.000 0.282 233 G HA3 0.359 4.324 3.960 0.008 0.000 0.282 233 G C -1.230 173.633 174.900 -0.062 0.000 1.312 233 G CA -0.241 44.804 45.100 -0.092 0.000 0.942 233 G HN 0.644 nan 8.290 nan 0.000 0.495 234 S N -0.325 115.348 115.700 -0.045 0.000 2.547 234 S HA 0.702 5.177 4.470 0.008 0.000 0.281 234 S C -0.424 174.197 174.600 0.034 0.000 1.118 234 S CA -0.430 57.770 58.200 0.001 0.000 0.947 234 S CB 1.670 64.880 63.200 0.017 0.000 1.053 234 S HN 0.878 nan 8.310 nan 0.000 0.482 235 M N 4.855 124.475 119.600 0.033 0.000 2.043 235 M HA 0.495 4.980 4.480 0.008 0.000 0.322 235 M C -1.770 174.568 176.300 0.064 0.000 0.962 235 M CA -0.651 54.676 55.300 0.044 0.000 0.927 235 M CB 0.227 32.820 32.600 -0.012 0.000 1.466 235 M HN 0.437 nan 8.290 nan 0.000 0.412 236 I N 6.412 127.030 120.570 0.079 0.000 2.304 236 I HA 0.297 4.472 4.170 0.008 0.000 0.291 236 I C -0.157 175.966 176.117 0.010 0.000 1.018 236 I CA -0.540 60.759 61.300 -0.000 0.000 1.260 236 I CB 0.740 38.688 38.000 -0.086 0.000 1.390 236 I HN 0.610 nan 8.210 nan 0.000 0.475 237 I N 5.406 125.998 120.570 0.037 0.000 2.312 237 I HA 0.317 4.492 4.170 0.008 0.000 0.291 237 I C 1.247 177.407 176.117 0.070 0.000 1.031 237 I CA 0.052 61.444 61.300 0.152 0.000 1.293 237 I CB 0.503 38.606 38.000 0.172 0.000 1.403 237 I HN 0.896 nan 8.210 nan 0.000 0.484 238 G N 4.414 113.299 108.800 0.142 0.000 2.157 238 G HA2 -0.101 3.864 3.960 0.008 0.000 0.248 238 G HA3 -0.101 3.864 3.960 0.008 0.000 0.248 238 G C 0.373 175.224 174.900 -0.080 0.000 0.979 238 G CA -0.044 45.106 45.100 0.084 0.000 0.650 238 G HN 1.181 nan 8.290 nan 0.000 0.529 239 G N -1.291 107.301 108.800 -0.347 0.000 2.548 239 G HA2 0.625 4.590 3.960 0.008 0.000 0.301 239 G HA3 0.625 4.590 3.960 0.008 0.000 0.301 239 G C -1.465 173.155 174.900 -0.468 0.000 1.349 239 G CA -0.551 44.229 45.100 -0.534 0.000 0.792 239 G HN 0.738 nan 8.290 nan 0.000 0.481 240 I N 1.214 121.646 120.570 -0.231 0.000 2.418 240 I HA 0.294 4.469 4.170 0.008 0.000 0.287 240 I C -1.224 174.924 176.117 0.053 0.000 1.008 240 I CA -0.646 60.629 61.300 -0.041 0.000 1.104 240 I CB 2.113 40.091 38.000 -0.037 0.000 1.264 240 I HN 0.353 nan 8.210 nan 0.000 0.438 241 D N 5.856 126.352 120.400 0.159 0.000 2.329 241 D HA 0.153 4.798 4.640 0.008 0.000 0.232 241 D C 0.903 177.207 176.300 0.006 0.000 1.088 241 D CA -0.250 53.843 54.000 0.156 0.000 0.835 241 D CB 0.896 41.810 40.800 0.190 0.000 1.078 241 D HN 0.509 nan 8.370 nan 0.000 0.495 242 H N 1.807 120.992 119.070 0.190 0.000 2.545 242 H HA -0.077 4.484 4.556 0.008 0.000 0.282 242 H C 1.757 176.938 175.328 -0.246 0.000 1.020 242 H CA 0.852 56.889 56.048 -0.019 0.000 1.243 242 H CB 0.239 29.975 29.762 -0.044 0.000 1.377 242 H HN 0.388 nan 8.280 nan 0.000 0.581 243 S N 0.292 115.957 115.700 -0.058 0.000 2.527 243 S HA 0.029 4.504 4.470 0.008 0.000 0.222 243 S C 1.839 176.345 174.600 -0.156 0.000 0.985 243 S CA 0.021 58.159 58.200 -0.102 0.000 0.921 243 S CB -0.370 62.800 63.200 -0.050 0.000 0.772 243 S HN 0.272 nan 8.310 nan 0.000 0.529 244 L N 0.460 121.542 121.223 -0.235 0.000 2.591 244 L HA 0.307 4.652 4.340 0.008 0.000 0.228 244 L C 0.335 177.089 176.870 -0.193 0.000 1.133 244 L CA -0.160 54.476 54.840 -0.340 0.000 0.880 244 L CB -0.386 41.214 42.059 -0.766 0.000 1.033 244 L HN 0.571 nan 8.230 nan 0.000 0.450 245 Y N -2.503 117.672 120.300 -0.209 0.000 2.625 245 Y HA 0.681 5.236 4.550 0.008 0.000 0.338 245 Y C -0.358 175.555 175.900 0.022 0.000 1.123 245 Y CA -1.659 56.417 58.100 -0.040 0.000 1.046 245 Y CB 0.842 39.354 38.460 0.086 0.000 1.299 245 Y HN -0.099 nan 8.280 nan 0.000 0.464 246 T N -0.933 113.703 114.554 0.136 0.000 2.924 246 T HA 0.800 5.155 4.350 0.008 0.000 0.291 246 T C 0.390 175.200 174.700 0.184 0.000 1.045 246 T CA -0.249 61.876 62.100 0.041 0.000 1.015 246 T CB 1.105 69.997 68.868 0.041 0.000 1.103 246 T HN 2.310 nan 8.240 nan 0.000 0.496 247 G N 1.437 110.308 108.800 0.118 0.000 2.645 247 G HA2 -0.049 3.916 3.960 0.008 0.000 0.239 247 G HA3 -0.049 3.916 3.960 0.008 0.000 0.239 247 G C -0.241 174.816 174.900 0.262 0.000 1.331 247 G CA -0.272 44.930 45.100 0.170 0.000 0.890 247 G HN 1.246 nan 8.290 nan 0.000 0.572 248 S N -0.551 115.294 115.700 0.241 0.000 2.608 248 S HA 0.669 5.143 4.470 0.008 0.000 0.291 248 S C 0.413 175.061 174.600 0.080 0.000 1.146 248 S CA -0.603 57.694 58.200 0.162 0.000 1.043 248 S CB 1.440 64.644 63.200 0.005 0.000 1.037 248 S HN 0.646 nan 8.310 nan 0.000 0.520 249 L N 2.179 123.324 121.223 -0.130 0.000 2.319 249 L HA 0.345 4.690 4.340 0.008 0.000 0.280 249 L C -1.098 175.419 176.870 -0.587 0.000 1.099 249 L CA -0.185 54.423 54.840 -0.387 0.000 0.828 249 L CB 0.378 42.113 42.059 -0.539 0.000 1.150 249 L HN 0.631 nan 8.230 nan 0.000 0.442 250 W N 2.832 123.734 121.300 -0.663 0.000 2.529 250 W HA 0.441 5.106 4.660 0.008 0.000 0.321 250 W C -0.681 175.212 176.519 -1.043 0.000 1.047 250 W CA -0.326 56.467 57.345 -0.919 0.000 1.216 250 W CB 0.927 29.523 29.460 -1.441 0.000 1.357 250 W HN 0.209 nan 8.180 nan 0.000 0.489 251 Y N 1.688 121.796 120.300 -0.321 0.000 2.330 251 Y HA 0.503 5.058 4.550 0.008 0.000 0.336 251 Y C 0.670 176.728 175.900 0.262 0.000 1.036 251 Y CA -0.660 57.408 58.100 -0.055 0.000 1.125 251 Y CB 1.847 40.265 38.460 -0.070 0.000 1.194 251 Y HN 0.177 nan 8.280 nan 0.000 0.469 252 T N 4.775 119.647 114.554 0.529 0.000 2.856 252 T HA 0.485 4.840 4.350 0.008 0.000 0.283 252 T C -2.831 172.051 174.700 0.302 0.000 1.008 252 T CA -2.659 59.732 62.100 0.486 0.000 0.997 252 T CB 1.089 70.212 68.868 0.425 0.000 0.992 252 T HN 0.255 nan 8.240 nan 0.000 0.454 253 P HA 0.225 nan 4.420 nan 0.000 0.268 253 P C -0.559 176.849 177.300 0.180 0.000 1.204 253 P CA -0.032 63.172 63.100 0.173 0.000 0.768 253 P CB 0.278 32.063 31.700 0.142 0.000 0.842 254 I N 4.041 124.717 120.570 0.177 0.000 2.363 254 I HA 0.121 4.296 4.170 0.008 0.000 0.292 254 I C 1.961 178.182 176.117 0.174 0.000 1.075 254 I CA 0.012 61.443 61.300 0.218 0.000 1.333 254 I CB 0.559 38.718 38.000 0.265 0.000 1.415 254 I HN 0.456 nan 8.210 nan 0.000 0.502 255 R N 5.988 126.603 120.500 0.192 0.000 2.081 255 R HA -0.003 4.341 4.340 0.008 0.000 0.235 255 R C 0.719 177.095 176.300 0.126 0.000 1.131 255 R CA 1.285 57.480 56.100 0.157 0.000 0.960 255 R CB 0.298 30.707 30.300 0.182 0.000 0.856 255 R HN 0.621 nan 8.270 nan 0.000 0.436 256 R N -0.001 120.605 120.500 0.178 0.000 2.594 256 R HA 0.103 4.448 4.340 0.008 0.000 0.265 256 R C -1.712 174.688 176.300 0.166 0.000 1.070 256 R CA -0.493 55.662 56.100 0.091 0.000 0.909 256 R CB 1.554 31.842 30.300 -0.020 0.000 1.243 256 R HN 0.045 nan 8.270 nan 0.000 0.455 257 E N 4.864 125.000 120.200 -0.108 0.000 1.893 257 E HA 0.131 4.486 4.350 0.008 0.000 0.269 257 E C -0.217 176.320 176.600 -0.104 0.000 1.129 257 E CA -0.048 56.052 56.400 -0.501 0.000 0.904 257 E CB 0.362 29.348 29.700 -1.189 0.000 1.077 257 E HN 0.506 nan 8.360 nan 0.000 0.407 258 W N 2.198 123.454 121.300 -0.073 0.000 4.498 258 W HA 0.172 4.836 4.660 0.007 0.000 0.164 258 W C -0.599 175.907 176.519 -0.022 0.000 3.467 258 W CA -0.270 57.059 57.345 -0.025 0.000 1.166 258 W CB -0.349 29.079 29.460 -0.054 0.000 2.101 258 W HN 0.118 nan 8.180 nan 0.000 0.372 259 Y N 0.816 120.848 120.300 -0.446 0.000 2.340 259 Y HA 0.347 4.903 4.550 0.009 0.000 0.327 259 Y C -0.099 175.691 175.900 -0.182 0.000 1.321 259 Y CA -0.379 57.468 58.100 -0.420 0.000 1.433 259 Y CB 0.137 38.209 38.460 -0.647 0.000 1.373 259 Y HN -0.153 nan 8.280 nan 0.000 0.538 260 Y N 0.945 121.420 120.300 0.291 0.000 2.594 260 Y HA 0.104 4.659 4.550 0.008 0.000 0.344 260 Y C 0.376 176.416 175.900 0.234 0.000 1.185 260 Y CA -0.311 57.985 58.100 0.326 0.000 1.565 260 Y CB -0.245 38.438 38.460 0.372 0.000 1.415 260 Y HN 0.411 nan 8.280 nan 0.000 0.488 261 E N 3.256 123.654 120.200 0.330 0.000 2.259 261 E HA 0.454 4.808 4.350 0.008 0.000 0.281 261 E C -0.749 176.007 176.600 0.261 0.000 1.027 261 E CA -0.579 55.988 56.400 0.278 0.000 0.838 261 E CB 0.816 30.762 29.700 0.409 0.000 1.066 261 E HN 0.446 nan 8.360 nan 0.000 0.401 262 V N 1.669 121.703 119.914 0.200 0.000 3.164 262 V HA 0.647 4.772 4.120 0.008 0.000 0.313 262 V C -0.423 175.748 176.094 0.129 0.000 1.188 262 V CA -1.002 61.397 62.300 0.166 0.000 1.058 262 V CB 1.657 33.568 31.823 0.147 0.000 1.110 262 V HN 0.620 nan 8.190 nan 0.000 0.453 263 I N 1.569 122.197 120.570 0.096 0.000 2.447 263 I HA 0.478 4.653 4.170 0.008 0.000 0.287 263 I C -0.764 175.367 176.117 0.024 0.000 1.023 263 I CA -0.392 60.957 61.300 0.082 0.000 1.083 263 I CB 1.836 39.892 38.000 0.094 0.000 1.245 263 I HN 0.497 nan 8.210 nan 0.000 0.434 264 I N 6.685 127.275 120.570 0.033 0.000 2.342 264 I HA 0.126 4.301 4.170 0.008 0.000 0.291 264 I C 1.100 177.262 176.117 0.074 0.000 1.010 264 I CA -0.251 61.038 61.300 -0.018 0.000 1.308 264 I CB 1.631 39.603 38.000 -0.046 0.000 1.400 264 I HN 0.491 nan 8.210 nan 0.000 0.488 265 V N 2.807 122.737 119.914 0.027 0.000 3.605 265 V HA 0.421 4.546 4.120 0.008 0.000 0.284 265 V C 0.442 176.575 176.094 0.066 0.000 1.386 265 V CA -0.020 62.325 62.300 0.075 0.000 1.053 265 V CB -0.073 31.762 31.823 0.021 0.000 0.857 265 V HN 0.877 nan 8.190 nan 0.000 0.436 266 R N -0.229 120.247 120.500 -0.040 0.000 2.644 266 R HA 0.655 4.999 4.340 0.008 0.000 0.257 266 R C -2.496 173.627 176.300 -0.295 0.000 1.082 266 R CA -0.340 55.652 56.100 -0.180 0.000 0.927 266 R CB 2.572 32.526 30.300 -0.577 0.000 1.258 266 R HN 0.066 nan 8.270 nan 0.000 0.459 267 V N 2.916 122.610 119.914 -0.367 0.000 2.638 267 V HA 0.501 4.626 4.120 0.008 0.000 0.306 267 V C -0.752 175.252 176.094 -0.150 0.000 1.052 267 V CA -0.735 61.362 62.300 -0.338 0.000 0.885 267 V CB 2.012 33.472 31.823 -0.606 0.000 0.999 267 V HN 0.785 nan 8.190 nan 0.000 0.424 268 E N 4.289 124.451 120.200 -0.063 0.000 2.288 268 E HA 0.612 4.966 4.350 0.008 0.000 0.268 268 E C -1.528 175.065 176.600 -0.011 0.000 0.885 268 E CA -0.867 55.519 56.400 -0.024 0.000 0.767 268 E CB 2.791 32.508 29.700 0.028 0.000 1.220 268 E HN 0.360 nan 8.360 nan 0.000 0.427 269 I N 3.006 123.575 120.570 -0.001 0.000 2.382 269 I HA 0.195 4.370 4.170 0.008 0.000 0.286 269 I C -0.140 176.002 176.117 0.042 0.000 1.002 269 I CA -0.746 60.568 61.300 0.023 0.000 1.135 269 I CB 0.821 38.826 38.000 0.009 0.000 1.288 269 I HN 0.579 nan 8.210 nan 0.000 0.448 270 N N 5.203 123.945 118.700 0.070 0.000 2.716 270 N HA -0.218 4.527 4.740 0.008 0.000 0.250 270 N C 1.226 176.761 175.510 0.042 0.000 1.033 270 N CA 1.357 54.447 53.050 0.066 0.000 0.727 270 N CB -0.840 37.690 38.487 0.072 0.000 0.950 270 N HN 1.122 nan 8.380 nan 0.000 0.541 271 G N -1.047 107.773 108.800 0.034 0.000 2.234 271 G HA2 -0.387 3.578 3.960 0.008 0.000 0.260 271 G HA3 -0.387 3.578 3.960 0.008 0.000 0.260 271 G C -0.055 174.845 174.900 0.001 0.000 0.987 271 G CA 0.678 45.791 45.100 0.021 0.000 0.625 271 G HN 0.690 nan 8.290 nan 0.000 0.532 272 Q N 1.071 120.871 119.800 -0.001 0.000 2.294 272 Q HA 0.442 4.787 4.340 0.008 0.000 0.257 272 Q C -0.336 175.647 176.000 -0.029 0.000 0.955 272 Q CA -0.610 55.184 55.803 -0.015 0.000 0.936 272 Q CB 0.583 29.315 28.738 -0.009 0.000 1.188 272 Q HN 0.236 nan 8.270 nan 0.000 0.420 273 D N 3.556 123.929 120.400 -0.046 0.000 2.458 273 D HA -0.095 4.550 4.640 0.008 0.000 0.243 273 D C 0.566 176.851 176.300 -0.025 0.000 1.146 273 D CA 0.026 53.991 54.000 -0.060 0.000 0.877 273 D CB 0.941 41.694 40.800 -0.078 0.000 1.176 273 D HN 0.625 nan 8.370 nan 0.000 0.461 274 L N 4.274 125.496 121.223 -0.001 0.000 2.376 274 L HA 0.012 4.356 4.340 0.008 0.000 0.219 274 L C 1.527 178.429 176.870 0.054 0.000 1.133 274 L CA 1.128 55.990 54.840 0.036 0.000 0.816 274 L CB -0.800 41.300 42.059 0.069 0.000 0.933 274 L HN 0.824 nan 8.230 nan 0.000 0.449 275 K N -0.699 119.731 120.400 0.051 0.000 3.069 275 K HA -0.245 4.080 4.320 0.008 0.000 0.267 275 K C -0.254 176.339 176.600 -0.012 0.000 1.082 275 K CA 0.738 57.032 56.287 0.012 0.000 0.782 275 K CB -1.131 31.359 32.500 -0.016 0.000 1.230 275 K HN 0.415 nan 8.250 nan 0.000 0.488 276 M N 0.697 120.293 119.600 -0.007 0.000 2.359 276 M HA 0.146 4.630 4.480 0.008 0.000 0.322 276 M C 0.323 176.437 176.300 -0.310 0.000 1.166 276 M CA -0.701 54.496 55.300 -0.170 0.000 1.067 276 M CB 0.729 33.192 32.600 -0.229 0.000 1.523 276 M HN 0.083 nan 8.290 nan 0.000 0.467 277 D N 1.320 121.553 120.400 -0.278 0.000 2.472 277 D HA -0.024 4.621 4.640 0.008 0.000 0.248 277 D C 1.076 177.119 176.300 -0.429 0.000 1.174 277 D CA -0.147 53.704 54.000 -0.248 0.000 0.883 277 D CB 0.956 41.653 40.800 -0.172 0.000 1.149 277 D HN 0.857 nan 8.370 nan 0.000 0.488 278 c N 3.678 122.079 118.600 -0.332 0.000 2.409 278 c HA -0.055 4.520 4.570 0.008 0.000 0.288 278 c C 2.208 176.174 174.090 -0.206 0.000 1.395 278 c CA 0.200 56.325 56.329 -0.339 0.000 1.792 278 c CB -0.837 41.673 42.510 0.000 0.000 1.847 278 c HN 0.721 nan 8.230 nan 0.000 0.534 279 K N 0.933 121.254 120.400 -0.132 0.000 2.283 279 K HA -0.100 4.225 4.320 0.008 0.000 0.202 279 K C 1.986 178.575 176.600 -0.019 0.000 1.048 279 K CA 1.193 57.480 56.287 0.000 0.000 0.948 279 K CB -0.152 32.376 32.500 0.047 0.000 0.742 279 K HN 0.512 nan 8.250 nan 0.000 0.458 280 E N -0.114 119.972 120.200 -0.190 0.000 2.204 280 E HA -0.176 4.179 4.350 0.008 0.000 0.194 280 E C 1.564 178.174 176.600 0.017 0.000 0.989 280 E CA 1.106 57.422 56.400 -0.141 0.000 0.824 280 E CB -0.167 29.383 29.700 -0.250 0.000 0.756 280 E HN 0.574 nan 8.360 nan 0.000 0.477 281 Y N 0.574 120.901 120.300 0.045 0.000 2.509 281 Y HA 0.015 4.570 4.550 0.008 0.000 0.293 281 Y C 1.425 177.351 175.900 0.044 0.000 1.133 281 Y CA 0.151 58.271 58.100 0.033 0.000 1.283 281 Y CB 0.252 38.716 38.460 0.007 0.000 1.001 281 Y HN 0.002 nan 8.280 nan 0.000 0.555 282 N N -1.049 117.775 118.700 0.207 0.000 2.238 282 N HA -0.020 4.725 4.740 0.008 0.000 0.235 282 N C -1.057 174.536 175.510 0.139 0.000 1.209 282 N CA -0.083 53.067 53.050 0.166 0.000 0.879 282 N CB 0.294 38.893 38.487 0.186 0.000 1.136 282 N HN 0.186 nan 8.380 nan 0.000 0.517 283 Y N 3.302 123.561 120.300 -0.069 0.000 2.452 283 Y HA 0.114 4.670 4.550 0.009 0.000 0.348 283 Y C 0.837 176.608 175.900 -0.216 0.000 0.985 283 Y CA -0.958 56.963 58.100 -0.299 0.000 1.214 283 Y CB 0.521 38.780 38.460 -0.335 0.000 1.136 283 Y HN 0.013 nan 8.280 nan 0.000 0.523 284 D N 3.900 123.864 120.400 -0.726 0.000 2.349 284 D HA 0.081 4.726 4.640 0.008 0.000 0.214 284 D C -0.558 175.768 176.300 0.043 0.000 1.063 284 D CA 0.122 53.824 54.000 -0.497 0.000 0.847 284 D CB 0.052 40.609 40.800 -0.406 0.000 0.933 284 D HN 0.626 nan 8.370 nan 0.000 0.513 285 K N -2.175 118.224 120.400 -0.001 0.000 2.685 285 K HA 0.522 4.847 4.320 0.008 0.000 0.290 285 K C -1.660 174.948 176.600 0.014 0.000 1.018 285 K CA -0.832 55.512 56.287 0.095 0.000 0.860 285 K CB 0.973 33.552 32.500 0.132 0.000 1.498 285 K HN -0.183 nan 8.250 nan 0.000 0.390 286 S N 1.300 117.030 115.700 0.051 0.000 2.519 286 S HA 0.676 5.151 4.470 0.008 0.000 0.309 286 S C -0.440 174.172 174.600 0.021 0.000 1.100 286 S CA -0.845 57.369 58.200 0.023 0.000 1.059 286 S CB 0.518 63.750 63.200 0.054 0.000 1.008 286 S HN 0.579 nan 8.310 nan 0.000 0.478 287 I N -0.832 119.726 120.570 -0.020 0.000 3.042 287 I HA 0.786 4.961 4.170 0.008 0.000 0.310 287 I C -1.297 174.876 176.117 0.094 0.000 1.117 287 I CA -1.326 59.989 61.300 0.025 0.000 1.003 287 I CB 1.860 39.785 38.000 -0.123 0.000 1.228 287 I HN 0.245 nan 8.210 nan 0.000 0.443 288 V N 2.467 122.503 119.914 0.204 0.000 2.347 288 V HA 0.391 4.515 4.120 0.008 0.000 0.280 288 V C -1.008 175.236 176.094 0.250 0.000 1.021 288 V CA 0.101 62.542 62.300 0.235 0.000 0.847 288 V CB 0.893 32.880 31.823 0.273 0.000 0.990 288 V HN 0.760 nan 8.190 nan 0.000 0.444 289 D N 2.904 123.401 120.400 0.163 0.000 2.358 289 D HA 0.224 4.869 4.640 0.008 0.000 0.253 289 D C 1.067 177.421 176.300 0.090 0.000 1.288 289 D CA -0.101 53.972 54.000 0.121 0.000 0.950 289 D CB 1.797 42.634 40.800 0.062 0.000 1.197 289 D HN 0.454 nan 8.370 nan 0.000 0.550 290 S N 1.307 117.055 115.700 0.079 0.000 2.507 290 S HA 0.008 4.483 4.470 0.008 0.000 0.235 290 S C 1.804 176.427 174.600 0.039 0.000 0.988 290 S CA 0.543 58.781 58.200 0.063 0.000 0.944 290 S CB 0.072 63.289 63.200 0.027 0.000 0.762 290 S HN 0.409 nan 8.310 nan 0.000 0.526 291 G N 0.339 109.144 108.800 0.007 0.000 2.985 291 G HA2 0.267 4.232 3.960 0.008 0.000 0.209 291 G HA3 0.267 4.232 3.960 0.008 0.000 0.209 291 G C 0.146 175.034 174.900 -0.020 0.000 1.165 291 G CA 0.009 45.089 45.100 -0.034 0.000 0.776 291 G HN 0.478 nan 8.290 nan 0.000 0.541 292 T N -0.047 114.512 114.554 0.008 0.000 2.823 292 T HA 0.389 4.744 4.350 0.008 0.000 0.279 292 T C 1.226 175.945 174.700 0.031 0.000 0.998 292 T CA -0.372 61.732 62.100 0.005 0.000 0.994 292 T CB 2.028 70.894 68.868 -0.005 0.000 0.960 292 T HN -0.048 nan 8.240 nan 0.000 0.448 293 T N 2.918 117.487 114.554 0.025 0.000 2.770 293 T HA 0.011 4.366 4.350 0.008 0.000 0.258 293 T C 1.069 175.790 174.700 0.035 0.000 1.039 293 T CA 0.815 62.938 62.100 0.039 0.000 1.143 293 T CB -0.069 68.815 68.868 0.026 0.000 0.866 293 T HN 0.420 nan 8.240 nan 0.000 0.428 294 N N 1.277 119.980 118.700 0.006 0.000 2.408 294 N HA 0.352 5.097 4.740 0.008 0.000 0.260 294 N C -0.718 174.787 175.510 -0.008 0.000 1.242 294 N CA -0.707 52.334 53.050 -0.015 0.000 0.959 294 N CB 0.259 38.712 38.487 -0.056 0.000 1.201 294 N HN 0.084 nan 8.380 nan 0.000 0.511 295 L N 1.082 122.291 121.223 -0.022 0.000 2.278 295 L HA 0.292 4.637 4.340 0.008 0.000 0.287 295 L C -0.212 176.641 176.870 -0.028 0.000 1.072 295 L CA 0.077 54.911 54.840 -0.011 0.000 0.819 295 L CB -0.152 41.899 42.059 -0.013 0.000 1.176 295 L HN 0.348 nan 8.230 nan 0.000 0.435 296 R N 6.105 126.591 120.500 -0.024 0.000 2.445 296 R HA 0.689 5.034 4.340 0.008 0.000 0.308 296 R C -1.272 175.025 176.300 -0.006 0.000 0.961 296 R CA -0.760 55.316 56.100 -0.040 0.000 0.862 296 R CB 1.476 31.735 30.300 -0.067 0.000 1.144 296 R HN 0.611 nan 8.270 nan 0.000 0.447 297 L N 3.664 124.908 121.223 0.034 0.000 2.362 297 L HA 0.499 4.844 4.340 0.008 0.000 0.271 297 L C -2.351 174.574 176.870 0.091 0.000 1.002 297 L CA -2.680 52.218 54.840 0.095 0.000 0.818 297 L CB 2.316 44.493 42.059 0.197 0.000 1.298 297 L HN 0.248 nan 8.230 nan 0.000 0.420 298 P HA -0.057 nan 4.420 nan 0.000 0.265 298 P C 0.347 177.734 177.300 0.145 0.000 1.187 298 P CA 0.208 63.363 63.100 0.093 0.000 0.766 298 P CB 0.659 32.442 31.700 0.139 0.000 0.820 299 K N 3.921 124.392 120.400 0.117 0.000 2.066 299 K HA -0.311 4.014 4.320 0.008 0.000 0.221 299 K C 1.347 178.061 176.600 0.189 0.000 1.056 299 K CA 2.304 58.678 56.287 0.146 0.000 0.950 299 K CB -0.173 32.390 32.500 0.105 0.000 0.726 299 K HN 0.285 nan 8.250 nan 0.000 0.456 300 K N -0.232 120.250 120.400 0.137 0.000 2.148 300 K HA -0.073 4.252 4.320 0.008 0.000 0.204 300 K C 1.958 178.624 176.600 0.111 0.000 1.050 300 K CA 1.303 57.650 56.287 0.099 0.000 0.942 300 K CB 0.107 32.633 32.500 0.043 0.000 0.724 300 K HN 0.031 nan 8.250 nan 0.000 0.446 301 V N 0.736 120.742 119.914 0.154 0.000 2.548 301 V HA -0.183 3.942 4.120 0.008 0.000 0.249 301 V C 1.839 178.030 176.094 0.161 0.000 1.055 301 V CA 1.299 63.705 62.300 0.177 0.000 1.065 301 V CB -0.462 31.508 31.823 0.245 0.000 0.681 301 V HN 0.213 nan 8.190 nan 0.000 0.462 302 F N 1.602 121.589 119.950 0.061 0.000 2.102 302 F HA -0.157 4.375 4.527 0.009 0.000 0.298 302 F C 2.339 178.170 175.800 0.052 0.000 1.105 302 F CA 2.022 60.057 58.000 0.058 0.000 1.239 302 F CB -0.191 38.845 39.000 0.061 0.000 0.991 302 F HN 0.203 nan 8.300 nan 0.000 0.474 303 E N 0.202 120.433 120.200 0.051 0.000 2.077 303 E HA -0.193 4.161 4.350 0.008 0.000 0.193 303 E C 2.338 178.855 176.600 -0.139 0.000 0.989 303 E CA 1.112 57.470 56.400 -0.071 0.000 0.800 303 E CB -0.436 29.293 29.700 0.048 0.000 0.746 303 E HN 0.501 nan 8.360 nan 0.000 0.452 304 A N 1.294 124.073 122.820 -0.068 0.000 1.929 304 A HA 0.009 4.334 4.320 0.008 0.000 0.216 304 A C 2.346 179.867 177.584 -0.105 0.000 1.176 304 A CA 1.390 53.388 52.037 -0.066 0.000 0.628 304 A CB -0.457 18.540 19.000 -0.004 0.000 0.816 304 A HN 0.277 nan 8.150 nan 0.000 0.444 305 A N -0.490 122.258 122.820 -0.119 0.000 1.898 305 A HA 0.034 4.359 4.320 0.008 0.000 0.216 305 A C 2.169 179.627 177.584 -0.210 0.000 1.181 305 A CA 1.674 53.633 52.037 -0.129 0.000 0.620 305 A CB -0.859 18.086 19.000 -0.092 0.000 0.819 305 A HN 0.368 nan 8.150 nan 0.000 0.442 306 V N 0.352 120.041 119.914 -0.376 0.000 2.515 306 V HA -0.243 3.881 4.120 0.008 0.000 0.250 306 V C 2.496 178.303 176.094 -0.477 0.000 1.058 306 V CA 2.279 64.295 62.300 -0.475 0.000 1.064 306 V CB -0.652 30.766 31.823 -0.676 0.000 0.675 306 V HN 0.684 nan 8.190 nan 0.000 0.461 307 K N 0.003 120.199 120.400 -0.339 0.000 2.057 307 K HA -0.193 4.132 4.320 0.008 0.000 0.207 307 K C 2.476 178.942 176.600 -0.222 0.000 1.049 307 K CA 1.744 57.867 56.287 -0.272 0.000 0.931 307 K CB -0.257 32.138 32.500 -0.176 0.000 0.714 307 K HN 0.400 nan 8.250 nan 0.000 0.440 308 S N 0.413 116.012 115.700 -0.168 0.000 2.387 308 S HA -0.033 4.442 4.470 0.008 0.000 0.226 308 S C 1.877 176.421 174.600 -0.092 0.000 1.026 308 S CA 0.844 58.980 58.200 -0.106 0.000 0.972 308 S CB -0.193 62.966 63.200 -0.068 0.000 0.814 308 S HN 0.346 nan 8.310 nan 0.000 0.477 309 I N 1.033 121.532 120.570 -0.119 0.000 2.315 309 I HA -0.141 4.034 4.170 0.008 0.000 0.248 309 I C 2.435 178.508 176.117 -0.074 0.000 1.117 309 I CA 1.066 62.358 61.300 -0.015 0.000 1.404 309 I CB -0.244 37.807 38.000 0.085 0.000 1.071 309 I HN 0.264 nan 8.210 nan 0.000 0.419 310 K N 1.070 121.247 120.400 -0.371 0.000 2.057 310 K HA -0.093 4.232 4.320 0.008 0.000 0.206 310 K C 2.309 178.844 176.600 -0.108 0.000 1.050 310 K CA 1.409 57.486 56.287 -0.350 0.000 0.935 310 K CB -0.244 31.904 32.500 -0.587 0.000 0.715 310 K HN 0.276 nan 8.250 nan 0.000 0.439 311 A N 1.668 124.419 122.820 -0.115 0.000 1.902 311 A HA -0.121 4.204 4.320 0.008 0.000 0.217 311 A C 2.393 179.964 177.584 -0.022 0.000 1.181 311 A CA 1.871 53.872 52.037 -0.061 0.000 0.623 311 A CB -0.711 18.251 19.000 -0.063 0.000 0.818 311 A HN 0.328 nan 8.150 nan 0.000 0.443 312 A N 0.021 122.839 122.820 -0.004 0.000 1.969 312 A HA -0.010 4.315 4.320 0.008 0.000 0.218 312 A C 2.168 179.762 177.584 0.016 0.000 1.169 312 A CA 1.979 54.031 52.037 0.024 0.000 0.635 312 A CB -0.633 18.405 19.000 0.065 0.000 0.810 312 A HN 1.040 nan 8.150 nan 0.000 0.445 313 S N -0.193 115.517 115.700 0.016 0.000 2.582 313 S HA 0.085 4.560 4.470 0.008 0.000 0.234 313 S C 1.341 175.962 174.600 0.035 0.000 0.961 313 S CA 0.601 58.774 58.200 -0.044 0.000 0.953 313 S CB -0.443 62.644 63.200 -0.188 0.000 0.800 313 S HN 0.751 nan 8.310 nan 0.000 0.471 314 S N 1.878 117.592 115.700 0.024 0.000 2.493 314 S HA -0.168 4.307 4.470 0.008 0.000 0.243 314 S C 1.817 176.411 174.600 -0.010 0.000 0.991 314 S CA 1.338 59.548 58.200 0.018 0.000 0.957 314 S CB -1.521 61.676 63.200 -0.004 0.000 0.756 314 S HN 0.786 nan 8.310 nan 0.000 0.521 315 T N -1.049 113.491 114.554 -0.023 0.000 3.113 315 T HA 0.130 4.485 4.350 0.008 0.000 0.263 315 T C 0.313 174.972 174.700 -0.068 0.000 1.143 315 T CA 0.311 62.388 62.100 -0.038 0.000 1.090 315 T CB -0.366 68.482 68.868 -0.033 0.000 0.922 315 T HN 0.594 nan 8.240 nan 0.000 0.521 316 E N 0.555 120.696 120.200 -0.098 0.000 2.275 316 E HA 0.483 4.838 4.350 0.008 0.000 0.270 316 E C -1.331 175.028 176.600 -0.402 0.000 0.882 316 E CA -1.019 55.217 56.400 -0.273 0.000 0.758 316 E CB 2.045 31.545 29.700 -0.334 0.000 1.195 316 E HN 0.007 nan 8.360 nan 0.000 0.419 317 K N 2.719 122.864 120.400 -0.425 0.000 2.227 317 K HA 0.373 4.698 4.320 0.008 0.000 0.280 317 K C -1.661 174.646 176.600 -0.488 0.000 1.041 317 K CA -0.103 56.022 56.287 -0.269 0.000 0.905 317 K CB 0.293 32.721 32.500 -0.120 0.000 1.068 317 K HN 0.265 nan 8.250 nan 0.000 0.470 318 F N 5.882 125.916 119.950 0.140 0.000 2.495 318 F HA 0.425 4.957 4.527 0.008 0.000 0.327 318 F C -1.666 174.222 175.800 0.146 0.000 1.103 318 F CA -2.151 55.843 58.000 -0.011 0.000 0.949 318 F CB 1.495 40.300 39.000 -0.325 0.000 1.142 318 F HN 0.529 nan 8.300 nan 0.000 0.457 319 P HA 0.005 nan 4.420 nan 0.000 0.269 319 P C -0.109 177.383 177.300 0.320 0.000 1.215 319 P CA -0.088 63.137 63.100 0.209 0.000 0.780 319 P CB 1.181 32.949 31.700 0.114 0.000 0.898 320 D N 2.382 122.961 120.400 0.299 0.000 2.190 320 D HA -0.137 4.508 4.640 0.008 0.000 0.200 320 D C 2.173 178.645 176.300 0.287 0.000 0.992 320 D CA 1.916 56.117 54.000 0.335 0.000 0.854 320 D CB -0.877 40.057 40.800 0.224 0.000 0.936 320 D HN 0.658 nan 8.370 nan 0.000 0.462 321 G N 0.005 108.931 108.800 0.212 0.000 2.432 321 G HA2 -0.274 3.690 3.960 0.008 0.000 0.219 321 G HA3 -0.274 3.690 3.960 0.008 0.000 0.219 321 G C 1.434 176.439 174.900 0.175 0.000 1.135 321 G CA 0.320 45.522 45.100 0.171 0.000 0.767 321 G HN 0.265 nan 8.290 nan 0.000 0.550 322 F N 0.427 120.376 119.950 -0.002 0.000 2.084 322 F HA 0.005 4.538 4.527 0.008 0.000 0.296 322 F C 2.257 177.968 175.800 -0.149 0.000 1.111 322 F CA 1.179 59.085 58.000 -0.155 0.000 1.224 322 F CB -0.370 38.396 39.000 -0.389 0.000 0.991 322 F HN 0.223 nan 8.300 nan 0.000 0.471 323 W N 0.482 121.777 121.300 -0.010 0.000 2.525 323 W HA -0.025 4.640 4.660 0.008 0.000 0.259 323 W C 1.760 178.378 176.519 0.165 0.000 1.253 323 W CA 0.385 57.630 57.345 -0.167 0.000 1.262 323 W CB -0.467 28.951 29.460 -0.070 0.000 1.122 323 W HN 0.002 nan 8.180 nan 0.000 0.607 324 L N 0.383 121.800 121.223 0.323 0.000 2.591 324 L HA 0.259 4.604 4.340 0.008 0.000 0.228 324 L C 1.899 178.885 176.870 0.193 0.000 1.133 324 L CA 0.597 55.606 54.840 0.280 0.000 0.880 324 L CB -0.918 41.261 42.059 0.200 0.000 1.033 324 L HN 0.226 nan 8.230 nan 0.000 0.450 325 G N 0.596 109.493 108.800 0.162 0.000 2.168 325 G HA2 -0.313 3.652 3.960 0.008 0.000 0.257 325 G HA3 -0.313 3.652 3.960 0.008 0.000 0.257 325 G C 0.681 175.617 174.900 0.059 0.000 0.997 325 G CA 0.763 45.916 45.100 0.088 0.000 0.708 325 G HN 0.538 nan 8.290 nan 0.000 0.520 326 E N -0.646 119.598 120.200 0.073 0.000 2.389 326 E HA 0.117 4.472 4.350 0.008 0.000 0.199 326 E C 1.242 177.887 176.600 0.074 0.000 0.978 326 E CA 0.780 57.221 56.400 0.068 0.000 0.912 326 E CB 0.188 29.931 29.700 0.072 0.000 0.907 326 E HN 0.856 nan 8.360 nan 0.000 0.494 327 Q N 1.194 121.052 119.800 0.098 0.000 2.375 327 Q HA 0.461 4.806 4.340 0.008 0.000 0.271 327 Q C -0.635 175.464 176.000 0.165 0.000 1.074 327 Q CA -1.252 54.616 55.803 0.110 0.000 0.808 327 Q CB 1.621 30.419 28.738 0.101 0.000 1.327 327 Q HN -0.050 nan 8.270 nan 0.000 0.441 328 L N 0.380 121.676 121.223 0.121 0.000 2.439 328 L HA 0.724 5.069 4.340 0.008 0.000 0.261 328 L C -0.173 176.741 176.870 0.074 0.000 1.153 328 L CA -0.664 54.258 54.840 0.137 0.000 0.808 328 L CB 0.778 42.879 42.059 0.069 0.000 1.126 328 L HN 0.555 nan 8.230 nan 0.000 0.460 329 V N -1.559 118.369 119.914 0.022 0.000 2.680 329 V HA 0.828 4.953 4.120 0.008 0.000 0.309 329 V C -0.372 175.527 176.094 -0.324 0.000 1.052 329 V CA -0.579 61.554 62.300 -0.279 0.000 0.908 329 V CB 1.067 32.529 31.823 -0.602 0.000 1.001 329 V HN 1.052 nan 8.190 nan 0.000 0.431 330 c N 4.068 122.388 118.600 -0.467 0.000 2.634 330 c HA 0.777 5.352 4.570 0.008 0.000 0.313 330 c C -0.699 173.132 174.090 -0.432 0.000 1.198 330 c CA -0.480 55.675 56.329 -0.291 0.000 1.605 330 c CB 1.466 43.892 42.510 -0.140 0.000 2.196 330 c HN 0.984 nan 8.230 nan 0.000 0.486 331 W N 1.138 122.460 121.300 0.036 0.000 2.864 331 W HA 0.421 5.086 4.660 0.008 0.000 0.343 331 W C -0.090 176.435 176.519 0.010 0.000 1.109 331 W CA -0.470 56.885 57.345 0.017 0.000 1.192 331 W CB 1.159 30.623 29.460 0.007 0.000 1.426 331 W HN 0.711 nan 8.180 nan 0.000 0.529 332 Q N 1.661 121.603 119.800 0.235 0.000 2.304 332 Q HA 0.248 4.593 4.340 0.008 0.000 0.301 332 Q C 0.428 176.509 176.000 0.134 0.000 1.063 332 Q CA 0.139 56.022 55.803 0.133 0.000 0.947 332 Q CB 0.842 29.640 28.738 0.100 0.000 1.201 332 Q HN 0.481 nan 8.270 nan 0.000 0.389 333 A N 3.349 126.223 122.820 0.090 0.000 2.592 333 A HA 0.215 4.539 4.320 0.008 0.000 0.250 333 A C 1.281 178.911 177.584 0.078 0.000 1.017 333 A CA 0.940 53.023 52.037 0.077 0.000 0.794 333 A CB -1.002 18.023 19.000 0.041 0.000 0.917 333 A HN 1.440 nan 8.150 nan 0.000 0.515 334 G N 1.775 110.633 108.800 0.096 0.000 2.184 334 G HA2 -0.281 3.684 3.960 0.008 0.000 0.264 334 G HA3 -0.281 3.684 3.960 0.008 0.000 0.264 334 G C 0.898 175.837 174.900 0.064 0.000 0.975 334 G CA 1.345 46.499 45.100 0.091 0.000 0.642 334 G HN 2.222 nan 8.290 nan 0.000 0.536 335 T N -1.433 113.146 114.554 0.042 0.000 3.145 335 T HA 0.404 4.759 4.350 0.008 0.000 0.255 335 T C 0.901 175.443 174.700 -0.263 0.000 1.039 335 T CA 0.888 62.969 62.100 -0.033 0.000 0.928 335 T CB 0.206 69.093 68.868 0.033 0.000 1.029 335 T HN 0.380 nan 8.240 nan 0.000 0.554 336 T N 6.075 120.394 114.554 -0.391 0.000 2.822 336 T HA 0.123 4.478 4.350 0.008 0.000 0.288 336 T C -2.007 172.006 174.700 -1.146 0.000 0.991 336 T CA -0.468 60.971 62.100 -1.100 0.000 1.176 336 T CB 0.602 68.684 68.868 -1.310 0.000 0.951 336 T HN 0.280 nan 8.240 nan 0.000 0.526 337 P HA 0.095 nan 4.420 nan 0.000 0.226 337 P C 0.301 177.444 177.300 -0.261 0.000 1.783 337 P CA -0.374 62.408 63.100 -0.531 0.000 0.980 337 P CB -0.314 31.153 31.700 -0.389 0.000 1.967 338 W N 2.281 123.510 121.300 -0.119 0.000 2.308 338 W HA -0.277 4.388 4.660 0.008 0.000 0.301 338 W C 2.090 178.673 176.519 0.107 0.000 1.220 338 W CA 1.531 58.862 57.345 -0.023 0.000 1.240 338 W CB -1.456 27.970 29.460 -0.056 0.000 1.142 338 W HN 0.310 nan 8.180 nan 0.000 0.521 339 N N 1.496 120.367 118.700 0.285 0.000 2.453 339 N HA -0.162 4.583 4.740 0.008 0.000 0.183 339 N C 1.415 177.008 175.510 0.139 0.000 1.041 339 N CA 1.760 54.925 53.050 0.192 0.000 0.900 339 N CB -0.973 37.574 38.487 0.100 0.000 0.961 339 N HN 0.416 nan 8.380 nan 0.000 0.443 340 I N -4.062 116.570 120.570 0.103 0.000 3.059 340 I HA 0.239 4.414 4.170 0.008 0.000 0.270 340 I C -0.430 175.669 176.117 -0.031 0.000 1.238 340 I CA -0.194 61.100 61.300 -0.010 0.000 1.478 340 I CB -0.247 37.685 38.000 -0.114 0.000 1.097 340 I HN -0.166 nan 8.210 nan 0.000 0.455 341 F N 4.198 124.251 119.950 0.171 0.000 2.396 341 F HA 0.493 5.025 4.527 0.008 0.000 0.343 341 F C -1.919 174.038 175.800 0.262 0.000 1.104 341 F CA -2.551 55.605 58.000 0.261 0.000 1.161 341 F CB 0.480 39.651 39.000 0.285 0.000 1.146 341 F HN -0.113 nan 8.300 nan 0.000 0.522 342 P HA 0.187 nan 4.420 nan 0.000 0.276 342 P C -0.795 176.744 177.300 0.397 0.000 1.244 342 P CA -0.267 63.033 63.100 0.333 0.000 0.801 342 P CB 1.751 33.594 31.700 0.238 0.000 1.006 343 V N 0.416 120.491 119.914 0.267 0.000 2.834 343 V HA 0.473 4.598 4.120 0.008 0.000 0.301 343 V C 0.173 176.390 176.094 0.205 0.000 1.066 343 V CA -0.557 61.895 62.300 0.253 0.000 1.052 343 V CB 0.356 32.273 31.823 0.158 0.000 1.021 343 V HN 0.318 nan 8.190 nan 0.000 0.480 344 I N 2.708 123.394 120.570 0.193 0.000 2.406 344 I HA 0.450 4.625 4.170 0.008 0.000 0.290 344 I C -0.089 176.050 176.117 0.036 0.000 0.999 344 I CA -0.151 61.199 61.300 0.085 0.000 1.124 344 I CB 1.960 39.984 38.000 0.040 0.000 1.289 344 I HN 0.701 nan 8.210 nan 0.000 0.441 345 S N 7.148 122.838 115.700 -0.016 0.000 2.454 345 S HA 0.631 5.106 4.470 0.008 0.000 0.306 345 S C -0.431 174.096 174.600 -0.122 0.000 1.100 345 S CA -0.612 57.533 58.200 -0.090 0.000 1.087 345 S CB 1.324 64.459 63.200 -0.108 0.000 1.019 345 S HN 0.359 nan 8.310 nan 0.000 0.480 346 L N 3.806 124.889 121.223 -0.233 0.000 2.298 346 L HA 0.474 4.819 4.340 0.008 0.000 0.284 346 L C -1.302 175.348 176.870 -0.366 0.000 1.013 346 L CA -0.795 53.890 54.840 -0.258 0.000 0.824 346 L CB 0.646 42.528 42.059 -0.295 0.000 1.221 346 L HN 0.606 nan 8.230 nan 0.000 0.418 347 Y N 4.026 124.080 120.300 -0.410 0.000 2.336 347 Y HA 0.474 5.028 4.550 0.008 0.000 0.335 347 Y C 0.131 175.746 175.900 -0.474 0.000 1.046 347 Y CA -0.377 57.452 58.100 -0.451 0.000 1.198 347 Y CB 0.940 39.183 38.460 -0.361 0.000 1.182 347 Y HN 0.364 nan 8.280 nan 0.000 0.502 348 L N 4.288 125.146 121.223 -0.608 0.000 2.346 348 L HA 0.467 4.812 4.340 0.008 0.000 0.274 348 L C 0.090 176.721 176.870 -0.400 0.000 1.007 348 L CA -1.059 53.432 54.840 -0.581 0.000 0.818 348 L CB 1.767 43.301 42.059 -0.876 0.000 1.284 348 L HN 0.619 nan 8.230 nan 0.000 0.424 349 M N 1.749 121.278 119.600 -0.119 0.000 2.248 349 M HA 0.131 4.616 4.480 0.008 0.000 0.343 349 M C 0.488 176.883 176.300 0.158 0.000 1.243 349 M CA 0.459 55.779 55.300 0.033 0.000 1.025 349 M CB 0.539 33.182 32.600 0.073 0.000 1.759 349 M HN 0.739 nan 8.290 nan 0.000 0.452 350 G N 3.322 112.269 108.800 0.244 0.000 2.535 350 G HA2 0.240 4.205 3.960 0.008 0.000 0.303 350 G HA3 0.240 4.205 3.960 0.008 0.000 0.303 350 G C 0.036 175.108 174.900 0.287 0.000 1.237 350 G CA -0.459 44.886 45.100 0.408 0.000 0.986 350 G HN 0.881 nan 8.290 nan 0.000 0.494 351 E N -1.448 118.916 120.200 0.272 0.000 2.435 351 E HA 0.033 4.388 4.350 0.008 0.000 0.195 351 E C 0.210 176.886 176.600 0.127 0.000 1.029 351 E CA 0.214 56.715 56.400 0.168 0.000 0.865 351 E CB 0.459 30.230 29.700 0.118 0.000 0.833 351 E HN 0.059 nan 8.360 nan 0.000 0.510 352 V N 1.886 121.890 119.914 0.150 0.000 2.483 352 V HA 0.089 4.214 4.120 0.008 0.000 0.295 352 V C 0.329 176.491 176.094 0.112 0.000 1.035 352 V CA -0.670 61.700 62.300 0.115 0.000 0.896 352 V CB 1.721 33.615 31.823 0.118 0.000 0.986 352 V HN 0.023 nan 8.190 nan 0.000 0.447 353 T N 5.525 120.130 114.554 0.084 0.000 2.891 353 T HA -0.030 4.325 4.350 0.008 0.000 0.296 353 T C 0.970 175.718 174.700 0.079 0.000 1.025 353 T CA 0.694 62.838 62.100 0.073 0.000 1.149 353 T CB -0.340 68.560 68.868 0.054 0.000 1.007 353 T HN 0.876 nan 8.240 nan 0.000 0.528 354 N N 0.667 119.413 118.700 0.078 0.000 2.753 354 N HA -0.175 4.569 4.740 0.008 0.000 0.251 354 N C -0.095 175.475 175.510 0.101 0.000 1.097 354 N CA 1.033 54.129 53.050 0.077 0.000 0.786 354 N CB -0.803 37.721 38.487 0.061 0.000 1.137 354 N HN 0.860 nan 8.380 nan 0.000 0.566 355 Q N 0.623 120.500 119.800 0.129 0.000 2.353 355 Q HA 0.583 4.928 4.340 0.008 0.000 0.268 355 Q C -0.571 175.554 176.000 0.208 0.000 1.045 355 Q CA -0.489 55.416 55.803 0.170 0.000 0.811 355 Q CB 1.482 30.331 28.738 0.186 0.000 1.305 355 Q HN 0.298 nan 8.270 nan 0.000 0.447 356 S N 2.428 118.269 115.700 0.235 0.000 2.704 356 S HA 0.868 5.343 4.470 0.008 0.000 0.296 356 S C -0.850 173.915 174.600 0.275 0.000 1.138 356 S CA -0.737 57.594 58.200 0.218 0.000 0.875 356 S CB 1.143 64.434 63.200 0.152 0.000 1.151 356 S HN 0.602 nan 8.310 nan 0.000 0.500 357 F N -1.322 118.647 119.950 0.031 0.000 2.650 357 F HA 0.886 5.417 4.527 0.008 0.000 0.320 357 F C -0.675 174.936 175.800 -0.316 0.000 1.091 357 F CA -1.312 56.552 58.000 -0.226 0.000 0.962 357 F CB 1.393 40.042 39.000 -0.585 0.000 1.363 357 F HN 0.939 nan 8.300 nan 0.000 0.482 358 R N 1.994 122.268 120.500 -0.377 0.000 2.750 358 R HA 0.834 5.179 4.340 0.008 0.000 0.281 358 R C -1.498 174.550 176.300 -0.420 0.000 0.972 358 R CA -0.952 54.701 56.100 -0.746 0.000 0.912 358 R CB 2.484 31.977 30.300 -1.346 0.000 1.187 358 R HN 0.990 nan 8.270 nan 0.000 0.464 359 I N -0.726 119.545 120.570 -0.498 0.000 2.433 359 I HA 0.522 4.697 4.170 0.008 0.000 0.292 359 I C -1.078 174.918 176.117 -0.202 0.000 1.001 359 I CA -0.716 60.328 61.300 -0.426 0.000 1.119 359 I CB 2.491 39.913 38.000 -0.963 0.000 1.289 359 I HN 0.511 nan 8.210 nan 0.000 0.438 360 T N 7.555 122.143 114.554 0.057 0.000 2.792 360 T HA 0.606 4.960 4.350 0.008 0.000 0.280 360 T C -0.069 174.768 174.700 0.229 0.000 0.990 360 T CA -0.452 61.703 62.100 0.092 0.000 0.960 360 T CB 1.392 70.279 68.868 0.032 0.000 0.939 360 T HN 0.640 nan 8.240 nan 0.000 0.439 361 I N 0.927 121.620 120.570 0.206 0.000 2.750 361 I HA 0.722 4.897 4.170 0.008 0.000 0.308 361 I C -0.918 175.304 176.117 0.175 0.000 1.016 361 I CA -1.319 60.090 61.300 0.182 0.000 1.098 361 I CB 1.262 39.406 38.000 0.240 0.000 1.279 361 I HN 0.409 nan 8.210 nan 0.000 0.454 362 L N 3.299 124.572 121.223 0.083 0.000 2.332 362 L HA 0.510 4.855 4.340 0.008 0.000 0.269 362 L C -1.497 175.247 176.870 -0.210 0.000 1.016 362 L CA -1.709 53.143 54.840 0.020 0.000 0.809 362 L CB 1.615 43.644 42.059 -0.050 0.000 1.280 362 L HN 0.466 nan 8.230 nan 0.000 0.447 363 P HA -0.151 nan 4.420 nan 0.000 0.225 363 P C 0.737 177.712 177.300 -0.542 0.000 1.148 363 P CA 1.068 63.563 63.100 -1.008 0.000 0.779 363 P CB 0.367 31.805 31.700 -0.437 0.000 0.780 364 Q N -0.394 119.113 119.800 -0.489 0.000 2.364 364 Q HA -0.140 4.205 4.340 0.008 0.000 0.207 364 Q C 2.104 177.957 176.000 -0.244 0.000 0.970 364 Q CA 1.428 56.893 55.803 -0.562 0.000 0.888 364 Q CB -0.425 27.857 28.738 -0.761 0.000 0.951 364 Q HN 0.327 nan 8.270 nan 0.000 0.469 365 Q N -1.659 118.026 119.800 -0.193 0.000 2.200 365 Q HA -0.013 4.332 4.340 0.008 0.000 0.197 365 Q C 1.264 177.274 176.000 0.017 0.000 0.953 365 Q CA 0.936 56.709 55.803 -0.051 0.000 0.851 365 Q CB -0.099 28.644 28.738 0.008 0.000 0.938 365 Q HN 0.683 nan 8.270 nan 0.000 0.488 366 Y N -1.162 119.153 120.300 0.026 0.000 2.529 366 Y HA 0.384 4.938 4.550 0.008 0.000 0.290 366 Y C -0.162 175.736 175.900 -0.003 0.000 1.177 366 Y CA -0.283 57.811 58.100 -0.010 0.000 1.305 366 Y CB -0.152 38.293 38.460 -0.025 0.000 1.047 366 Y HN -0.165 nan 8.280 nan 0.000 0.522 367 L N 3.035 124.239 121.223 -0.033 0.000 2.276 367 L HA 0.444 4.789 4.340 0.008 0.000 0.286 367 L C 0.009 177.020 176.870 0.235 0.000 1.024 367 L CA -0.687 54.207 54.840 0.090 0.000 0.826 367 L CB 1.402 43.376 42.059 -0.141 0.000 1.211 367 L HN 0.093 nan 8.230 nan 0.000 0.422 368 R N 5.109 125.765 120.500 0.260 0.000 2.221 368 R HA 0.371 4.716 4.340 0.008 0.000 0.327 368 R C -2.474 173.997 176.300 0.286 0.000 1.033 368 R CA -1.550 54.689 56.100 0.232 0.000 0.887 368 R CB 1.135 31.511 30.300 0.126 0.000 1.057 368 R HN 0.230 nan 8.270 nan 0.000 0.455 369 P HA -0.073 nan 4.420 nan 0.000 0.263 369 P C -1.245 176.048 177.300 -0.011 0.000 1.195 369 P CA 0.051 63.173 63.100 0.038 0.000 0.762 369 P CB 0.862 32.604 31.700 0.069 0.000 0.799 370 V N 0.539 120.405 119.914 -0.079 0.000 2.841 370 V HA 0.572 4.697 4.120 0.008 0.000 0.310 370 V C -0.405 175.654 176.094 -0.059 0.000 1.090 370 V CA -1.385 60.894 62.300 -0.036 0.000 0.930 370 V CB 2.141 33.965 31.823 0.001 0.000 1.014 370 V HN 0.205 nan 8.190 nan 0.000 0.425 371 E N 2.513 122.695 120.200 -0.031 0.000 2.324 371 E HA 0.194 4.548 4.350 0.008 0.000 0.271 371 E C -0.176 176.407 176.600 -0.028 0.000 1.028 371 E CA 0.237 56.621 56.400 -0.026 0.000 0.890 371 E CB 0.767 30.460 29.700 -0.013 0.000 1.004 371 E HN 0.929 nan 8.360 nan 0.000 0.431 372 D N 2.916 123.297 120.400 -0.033 0.000 2.533 372 D HA -0.091 4.554 4.640 0.008 0.000 0.236 372 D C 0.695 176.983 176.300 -0.019 0.000 1.137 372 D CA 0.087 54.070 54.000 -0.028 0.000 0.867 372 D CB 0.917 41.699 40.800 -0.030 0.000 1.170 372 D HN 0.303 nan 8.370 nan 0.000 0.474 373 V N 3.234 123.138 119.914 -0.016 0.000 3.099 373 V HA -0.167 3.958 4.120 0.008 0.000 0.269 373 V C 1.722 177.809 176.094 -0.012 0.000 1.150 373 V CA 2.013 64.306 62.300 -0.011 0.000 1.165 373 V CB -1.027 30.791 31.823 -0.008 0.000 0.756 373 V HN 0.694 nan 8.190 nan 0.000 0.527 374 A N -0.760 122.052 122.820 -0.014 0.000 2.469 374 A HA 0.309 4.634 4.320 0.008 0.000 0.245 374 A C 1.486 179.062 177.584 -0.012 0.000 1.221 374 A CA 0.882 52.911 52.037 -0.013 0.000 0.946 374 A CB -0.063 18.928 19.000 -0.014 0.000 1.049 374 A HN 0.881 nan 8.150 nan 0.000 0.529 375 T N -1.681 112.865 114.554 -0.013 0.000 4.881 375 T HA -0.302 4.053 4.350 0.008 0.000 0.318 375 T C 0.893 175.586 174.700 -0.011 0.000 1.054 375 T CA 1.297 63.390 62.100 -0.012 0.000 2.138 375 T CB -3.010 65.852 68.868 -0.010 0.000 2.039 375 T HN 1.793 nan 8.240 nan 0.000 0.926 376 S N 0.951 116.644 115.700 -0.012 0.000 2.817 376 S HA 0.096 4.571 4.470 0.008 0.000 0.252 376 S C 1.127 175.723 174.600 -0.008 0.000 1.397 376 S CA 0.306 58.500 58.200 -0.010 0.000 0.986 376 S CB 0.188 63.382 63.200 -0.010 0.000 0.947 376 S HN 0.668 nan 8.310 nan 0.000 0.554 377 Q N 0.112 119.911 119.800 -0.003 0.000 2.282 377 Q HA 0.209 4.553 4.340 0.008 0.000 0.206 377 Q C -0.766 175.242 176.000 0.013 0.000 0.878 377 Q CA -0.235 55.568 55.803 0.000 0.000 0.944 377 Q CB 0.100 28.838 28.738 0.001 0.000 1.100 377 Q HN 0.576 nan 8.270 nan 0.000 0.509 378 D N 1.759 122.167 120.400 0.013 0.000 2.362 378 D HA 0.067 4.712 4.640 0.008 0.000 0.242 378 D C -0.424 175.892 176.300 0.027 0.000 1.132 378 D CA 0.297 54.318 54.000 0.034 0.000 0.907 378 D CB 0.760 41.572 40.800 0.019 0.000 1.195 378 D HN -0.074 nan 8.370 nan 0.000 0.429 379 D N 0.889 121.337 120.400 0.080 0.000 2.313 379 D HA 0.232 4.877 4.640 0.008 0.000 0.239 379 D C -0.351 175.927 176.300 -0.038 0.000 1.142 379 D CA -0.132 53.884 54.000 0.027 0.000 0.847 379 D CB 0.629 41.541 40.800 0.187 0.000 1.082 379 D HN 0.174 nan 8.370 nan 0.000 0.480 380 c N 2.710 121.113 118.600 -0.329 0.000 2.614 380 c HA 0.686 5.260 4.570 0.008 0.000 0.320 380 c C -0.689 173.068 174.090 -0.555 0.000 1.200 380 c CA -0.760 55.417 56.329 -0.253 0.000 1.700 380 c CB 0.300 42.740 42.510 -0.116 0.000 2.275 380 c HN 0.552 nan 8.230 nan 0.000 0.492 381 Y N -0.202 120.184 120.300 0.143 0.000 2.597 381 Y HA 0.552 5.107 4.550 0.008 0.000 0.340 381 Y C -0.108 175.914 175.900 0.203 0.000 1.097 381 Y CA -1.012 57.194 58.100 0.177 0.000 1.037 381 Y CB 1.275 39.868 38.460 0.221 0.000 1.305 381 Y HN 0.439 nan 8.280 nan 0.000 0.463 382 K N 1.080 121.679 120.400 0.331 0.000 2.259 382 K HA 0.396 4.721 4.320 0.008 0.000 0.249 382 K C -1.483 175.225 176.600 0.180 0.000 0.942 382 K CA -0.969 55.454 56.287 0.228 0.000 0.816 382 K CB 2.075 34.647 32.500 0.121 0.000 1.155 382 K HN 0.532 nan 8.250 nan 0.000 0.428 383 F N 2.005 121.775 119.950 -0.299 0.000 2.502 383 F HA 0.137 4.669 4.527 0.008 0.000 0.371 383 F C 0.490 176.234 175.800 -0.092 0.000 1.083 383 F CA -0.493 57.272 58.000 -0.393 0.000 1.174 383 F CB 0.427 38.793 39.000 -1.056 0.000 1.096 383 F HN 0.631 nan 8.300 nan 0.000 0.545 384 A N 8.011 130.668 122.820 -0.272 0.000 2.640 384 A HA 0.398 4.723 4.320 0.008 0.000 0.282 384 A C 0.068 177.455 177.584 -0.328 0.000 1.357 384 A CA -0.208 51.705 52.037 -0.206 0.000 0.946 384 A CB -1.135 17.846 19.000 -0.032 0.000 1.065 384 A HN 0.631 nan 8.150 nan 0.000 0.541 385 I N 1.034 121.185 120.570 -0.699 0.000 2.436 385 I HA 0.401 4.576 4.170 0.008 0.000 0.289 385 I C -0.086 175.969 176.117 -0.103 0.000 1.010 385 I CA -0.384 60.654 61.300 -0.437 0.000 1.098 385 I CB 2.319 39.957 38.000 -0.603 0.000 1.266 385 I HN 0.297 nan 8.210 nan 0.000 0.434 386 S N 4.198 119.857 115.700 -0.068 0.000 2.618 386 S HA 0.551 5.026 4.470 0.008 0.000 0.277 386 S C -0.951 173.266 174.600 -0.638 0.000 1.138 386 S CA -1.021 56.974 58.200 -0.341 0.000 0.844 386 S CB 1.835 64.902 63.200 -0.222 0.000 1.127 386 S HN 0.628 nan 8.310 nan 0.000 0.474 387 Q N 0.486 119.629 119.800 -1.095 0.000 2.299 387 Q HA 0.699 5.044 4.340 0.008 0.000 0.246 387 Q C -0.352 175.476 176.000 -0.288 0.000 0.935 387 Q CA -0.561 54.832 55.803 -0.682 0.000 0.887 387 Q CB 1.078 29.433 28.738 -0.639 0.000 1.223 387 Q HN 0.580 nan 8.270 nan 0.000 0.439 388 S N 0.290 115.899 115.700 -0.153 0.000 2.542 388 S HA 0.422 4.897 4.470 0.008 0.000 0.293 388 S C -0.125 174.426 174.600 -0.082 0.000 1.089 388 S CA -0.253 57.883 58.200 -0.107 0.000 0.961 388 S CB 1.584 64.728 63.200 -0.093 0.000 1.062 388 S HN 0.754 nan 8.310 nan 0.000 0.483 389 S N 0.932 116.580 115.700 -0.087 0.000 2.629 389 S HA 0.131 4.605 4.470 0.008 0.000 0.236 389 S C 0.751 175.264 174.600 -0.145 0.000 1.010 389 S CA 0.360 58.508 58.200 -0.086 0.000 0.981 389 S CB -0.074 63.097 63.200 -0.049 0.000 0.919 389 S HN 0.848 nan 8.310 nan 0.000 0.514 390 T N -1.747 112.715 114.554 -0.153 0.000 3.252 390 T HA 0.620 4.975 4.350 0.008 0.000 0.286 390 T C 0.890 175.461 174.700 -0.216 0.000 1.013 390 T CA 0.112 62.104 62.100 -0.181 0.000 0.914 390 T CB 0.052 68.835 68.868 -0.142 0.000 1.131 390 T HN 1.272 nan 8.240 nan 0.000 0.529 391 G N 1.084 109.754 108.800 -0.217 0.000 2.631 391 G HA2 -0.035 3.929 3.960 0.008 0.000 0.504 391 G HA3 -0.035 3.929 3.960 0.008 0.000 0.504 391 G C -0.489 174.352 174.900 -0.098 0.000 1.306 391 G CA -0.649 44.348 45.100 -0.171 0.000 0.897 391 G HN 0.466 nan 8.290 nan 0.000 0.520 392 T N 0.216 114.740 114.554 -0.050 0.000 2.851 392 T HA 0.493 4.848 4.350 0.008 0.000 0.298 392 T C 0.327 174.997 174.700 -0.050 0.000 0.977 392 T CA 0.134 62.219 62.100 -0.025 0.000 1.126 392 T CB 1.282 70.157 68.868 0.011 0.000 0.916 392 T HN 1.120 nan 8.240 nan 0.000 0.529 393 V N 5.303 125.192 119.914 -0.042 0.000 2.407 393 V HA 0.327 4.452 4.120 0.008 0.000 0.291 393 V C -0.053 176.042 176.094 0.002 0.000 1.018 393 V CA -0.740 61.537 62.300 -0.039 0.000 0.842 393 V CB 1.391 33.178 31.823 -0.060 0.000 0.996 393 V HN 0.900 nan 8.190 nan 0.000 0.426 394 M N 4.617 124.237 119.600 0.034 0.000 2.319 394 M HA 0.413 4.898 4.480 0.008 0.000 0.343 394 M C 0.942 177.297 176.300 0.091 0.000 1.364 394 M CA 0.181 55.522 55.300 0.069 0.000 1.292 394 M CB 0.610 33.268 32.600 0.097 0.000 1.432 394 M HN 0.780 nan 8.290 nan 0.000 0.448 395 G N 1.102 109.946 108.800 0.073 0.000 2.525 395 G HA2 0.505 4.470 3.960 0.008 0.000 0.287 395 G HA3 0.505 4.470 3.960 0.008 0.000 0.287 395 G C 0.857 175.822 174.900 0.108 0.000 1.350 395 G CA -0.109 45.037 45.100 0.077 0.000 1.039 395 G HN 0.740 nan 8.290 nan 0.000 0.513 396 A N -1.073 121.815 122.820 0.113 0.000 1.940 396 A HA -0.061 4.264 4.320 0.008 0.000 0.219 396 A C 2.568 180.236 177.584 0.140 0.000 1.176 396 A CA 2.960 55.085 52.037 0.148 0.000 0.631 396 A CB -0.951 18.183 19.000 0.223 0.000 0.814 396 A HN 1.350 nan 8.150 nan 0.000 0.446 397 V N -2.334 117.651 119.914 0.118 0.000 2.626 397 V HA -0.154 3.971 4.120 0.008 0.000 0.252 397 V C 2.020 178.184 176.094 0.117 0.000 1.067 397 V CA 1.621 63.985 62.300 0.107 0.000 1.081 397 V CB -0.813 31.063 31.823 0.089 0.000 0.686 397 V HN 0.417 nan 8.190 nan 0.000 0.468 398 I N -0.098 120.559 120.570 0.145 0.000 2.400 398 I HA -0.020 4.155 4.170 0.008 0.000 0.248 398 I C 2.637 178.928 176.117 0.291 0.000 1.109 398 I CA 1.609 63.038 61.300 0.216 0.000 1.425 398 I CB -0.905 37.217 38.000 0.203 0.000 1.094 398 I HN 0.323 nan 8.210 nan 0.000 0.425 399 M N 0.262 119.999 119.600 0.228 0.000 2.279 399 M HA -0.173 4.312 4.480 0.008 0.000 0.264 399 M C 1.785 178.158 176.300 0.121 0.000 1.062 399 M CA 1.399 56.832 55.300 0.223 0.000 1.099 399 M CB -0.500 32.185 32.600 0.141 0.000 1.394 399 M HN 0.212 nan 8.290 nan 0.000 0.426 400 E N 0.091 120.324 120.200 0.055 0.000 2.409 400 E HA -0.097 4.258 4.350 0.008 0.000 0.198 400 E C 1.956 178.504 176.600 -0.087 0.000 1.024 400 E CA 0.779 57.168 56.400 -0.017 0.000 0.861 400 E CB -0.171 29.537 29.700 0.013 0.000 0.788 400 E HN 0.628 nan 8.360 nan 0.000 0.521 401 G N -0.098 108.566 108.800 -0.226 0.000 2.838 401 G HA2 0.088 4.053 3.960 0.008 0.000 0.210 401 G HA3 0.088 4.053 3.960 0.008 0.000 0.210 401 G C 0.151 174.414 174.900 -1.061 0.000 1.153 401 G CA -0.086 44.602 45.100 -0.687 0.000 0.778 401 G HN -0.006 nan 8.290 nan 0.000 0.539 402 F N -2.110 117.876 119.950 0.061 0.000 2.613 402 F HA 0.478 5.010 4.527 0.008 0.000 0.314 402 F C -0.933 174.923 175.800 0.093 0.000 1.075 402 F CA -1.750 56.299 58.000 0.081 0.000 0.945 402 F CB 1.508 40.605 39.000 0.162 0.000 1.310 402 F HN -0.098 nan 8.300 nan 0.000 0.467 403 Y N 2.360 122.728 120.300 0.114 0.000 2.350 403 Y HA 0.629 5.183 4.550 0.008 0.000 0.340 403 Y C -0.959 174.827 175.900 -0.190 0.000 1.006 403 Y CA -1.391 56.688 58.100 -0.034 0.000 1.166 403 Y CB 0.655 39.095 38.460 -0.034 0.000 1.168 403 Y HN 0.297 nan 8.280 nan 0.000 0.502 404 V N 7.441 127.074 119.914 -0.469 0.000 2.384 404 V HA 0.371 4.495 4.120 0.008 0.000 0.287 404 V C -0.603 174.913 176.094 -0.963 0.000 1.020 404 V CA -1.029 60.773 62.300 -0.831 0.000 0.850 404 V CB 1.377 32.767 31.823 -0.721 0.000 0.987 404 V HN 0.545 nan 8.190 nan 0.000 0.436 405 V N 5.576 124.846 119.914 -1.073 0.000 2.350 405 V HA 0.421 4.546 4.120 0.008 0.000 0.276 405 V C -0.451 175.114 176.094 -0.882 0.000 1.028 405 V CA -0.295 61.503 62.300 -0.837 0.000 0.860 405 V CB 1.016 32.468 31.823 -0.619 0.000 0.990 405 V HN 0.707 nan 8.190 nan 0.000 0.453 406 F N 3.004 122.423 119.950 -0.886 0.000 2.351 406 F HA 0.303 4.836 4.527 0.009 0.000 0.362 406 F C 0.699 176.110 175.800 -0.648 0.000 1.131 406 F CA -0.450 56.962 58.000 -0.980 0.000 1.187 406 F CB 0.625 38.502 39.000 -1.872 0.000 1.434 406 F HN 0.422 nan 8.300 nan 0.000 0.553 407 D N 3.363 123.629 120.400 -0.223 0.000 2.522 407 D HA 0.135 4.780 4.640 0.008 0.000 0.218 407 D C 1.309 177.623 176.300 0.023 0.000 1.149 407 D CA -0.023 53.924 54.000 -0.089 0.000 0.981 407 D CB 0.332 41.093 40.800 -0.065 0.000 1.041 407 D HN 0.453 nan 8.370 nan 0.000 0.518 408 R N 1.714 122.262 120.500 0.080 0.000 2.115 408 R HA -0.064 4.281 4.340 0.008 0.000 0.230 408 R C 2.063 178.471 176.300 0.180 0.000 1.111 408 R CA 1.349 57.590 56.100 0.236 0.000 0.976 408 R CB -0.004 30.482 30.300 0.311 0.000 0.870 408 R HN 0.353 nan 8.270 nan 0.000 0.445 409 A N 1.063 123.955 122.820 0.121 0.000 1.972 409 A HA -0.123 4.202 4.320 0.008 0.000 0.219 409 A C 1.720 179.330 177.584 0.044 0.000 1.169 409 A CA 1.186 53.275 52.037 0.086 0.000 0.635 409 A CB -0.120 18.920 19.000 0.067 0.000 0.810 409 A HN 0.212 nan 8.150 nan 0.000 0.446 410 R N -1.637 118.872 120.500 0.015 0.000 2.472 410 R HA 0.202 4.547 4.340 0.008 0.000 0.279 410 R C 0.064 176.366 176.300 0.004 0.000 0.953 410 R CA 0.245 56.331 56.100 -0.023 0.000 1.088 410 R CB 0.136 30.373 30.300 -0.106 0.000 1.197 410 R HN 0.462 nan 8.270 nan 0.000 0.536 411 K N 2.131 122.568 120.400 0.061 0.000 3.257 411 K HA -0.235 4.090 4.320 0.008 0.000 0.270 411 K C -1.141 175.519 176.600 0.101 0.000 0.984 411 K CA 0.822 57.170 56.287 0.101 0.000 0.739 411 K CB -0.687 31.852 32.500 0.065 0.000 1.351 411 K HN 0.438 nan 8.250 nan 0.000 0.463 412 R N 0.104 120.658 120.500 0.090 0.000 2.707 412 R HA 0.617 4.962 4.340 0.008 0.000 0.272 412 R C -0.835 175.518 176.300 0.089 0.000 1.011 412 R CA -1.163 55.004 56.100 0.112 0.000 0.893 412 R CB 1.152 31.492 30.300 0.068 0.000 1.233 412 R HN 0.086 nan 8.270 nan 0.000 0.464 413 I N 1.364 121.985 120.570 0.085 0.000 2.406 413 I HA 0.457 4.632 4.170 0.008 0.000 0.290 413 I C 0.099 176.092 176.117 -0.206 0.000 0.999 413 I CA -0.913 60.256 61.300 -0.218 0.000 1.124 413 I CB 2.237 40.047 38.000 -0.316 0.000 1.289 413 I HN 0.880 nan 8.210 nan 0.000 0.441 414 G N 5.352 113.792 108.800 -0.600 0.000 2.400 414 G HA2 0.724 4.688 3.960 0.008 0.000 0.333 414 G HA3 0.724 4.688 3.960 0.008 0.000 0.333 414 G C -1.297 173.049 174.900 -0.924 0.000 1.143 414 G CA -0.239 44.265 45.100 -0.994 0.000 0.914 414 G HN 0.325 nan 8.290 nan 0.000 0.480 415 F N 0.415 120.008 119.950 -0.595 0.000 2.540 415 F HA 0.761 5.293 4.527 0.008 0.000 0.317 415 F C 0.406 176.042 175.800 -0.273 0.000 1.104 415 F CA -0.644 57.128 58.000 -0.380 0.000 0.913 415 F CB 2.751 41.563 39.000 -0.314 0.000 1.170 415 F HN 0.715 nan 8.300 nan 0.000 0.450 416 A N 1.355 124.223 122.820 0.081 0.000 2.572 416 A HA 0.718 5.043 4.320 0.008 0.000 0.295 416 A C -1.432 176.376 177.584 0.372 0.000 1.072 416 A CA -0.846 51.288 52.037 0.162 0.000 0.691 416 A CB 1.083 20.029 19.000 -0.089 0.000 1.291 416 A HN 0.469 nan 8.150 nan 0.000 0.404 417 V N 1.764 121.872 119.914 0.325 0.000 2.557 417 V HA 0.194 4.319 4.120 0.008 0.000 0.301 417 V C 1.237 177.421 176.094 0.150 0.000 1.026 417 V CA 0.515 62.907 62.300 0.153 0.000 1.137 417 V CB 1.070 32.911 31.823 0.030 0.000 0.917 417 V HN 0.930 nan 8.190 nan 0.000 0.484 418 S N 4.196 119.913 115.700 0.028 0.000 2.531 418 S HA 0.347 4.821 4.470 0.008 0.000 0.279 418 S C 1.302 176.010 174.600 0.180 0.000 1.305 418 S CA -0.167 58.103 58.200 0.117 0.000 1.058 418 S CB 1.132 64.366 63.200 0.055 0.000 0.899 418 S HN 1.007 nan 8.310 nan 0.000 0.493 419 A N 3.416 126.297 122.820 0.101 0.000 2.216 419 A HA -0.019 4.306 4.320 0.008 0.000 0.214 419 A C 1.739 179.349 177.584 0.043 0.000 1.160 419 A CA 1.141 53.215 52.037 0.061 0.000 0.725 419 A CB -1.065 17.928 19.000 -0.012 0.000 0.784 419 A HN 1.234 nan 8.150 nan 0.000 0.472 420 c N -0.940 117.687 118.600 0.045 0.000 2.994 420 c HA 0.392 4.966 4.570 0.008 0.000 0.284 420 c C 0.710 174.799 174.090 -0.002 0.000 1.404 420 c CA -0.433 55.894 56.329 -0.003 0.000 1.775 420 c CB -1.865 40.628 42.510 -0.027 0.000 2.458 420 c HN 0.652 nan 8.230 nan 0.000 0.593 421 H N 0.402 119.442 119.070 -0.051 0.000 2.629 421 H HA 0.540 5.101 4.556 0.008 0.000 0.357 421 H C -0.654 174.661 175.328 -0.022 0.000 1.121 421 H CA -0.215 55.783 56.048 -0.084 0.000 1.406 421 H CB 0.803 30.464 29.762 -0.170 0.000 1.456 421 H HN 0.161 nan 8.280 nan 0.000 0.579 422 V N 5.672 125.502 119.914 -0.140 0.000 2.583 422 V HA 0.194 4.319 4.120 0.008 0.000 0.287 422 V C 0.667 176.599 176.094 -0.269 0.000 1.051 422 V CA -0.073 62.070 62.300 -0.262 0.000 1.010 422 V CB 0.441 32.131 31.823 -0.222 0.000 0.988 422 V HN 1.066 nan 8.190 nan 0.000 0.478 423 H N 2.523 121.350 119.070 -0.406 0.000 3.110 423 H HA 0.678 5.238 4.556 0.008 0.000 0.277 423 H C -1.486 173.629 175.328 -0.355 0.000 1.571 423 H CA -0.788 55.042 56.048 -0.363 0.000 1.206 423 H CB 1.623 31.225 29.762 -0.267 0.000 1.852 423 H HN 0.637 nan 8.280 nan 0.000 0.629 424 D N -1.561 118.747 120.400 -0.154 0.000 2.687 424 D HA 0.121 4.766 4.640 0.008 0.000 0.264 424 D C 0.765 177.028 176.300 -0.062 0.000 1.091 424 D CA -0.435 53.453 54.000 -0.185 0.000 1.123 424 D CB 0.932 41.651 40.800 -0.135 0.000 1.407 424 D HN 0.718 nan 8.370 nan 0.000 0.591 425 E N -0.862 119.175 120.200 -0.273 0.000 2.418 425 E HA -0.026 4.329 4.350 0.008 0.000 0.197 425 E C 0.683 177.033 176.600 -0.415 0.000 1.026 425 E CA 0.722 56.884 56.400 -0.397 0.000 0.862 425 E CB -0.450 28.876 29.700 -0.624 0.000 0.799 425 E HN 0.476 nan 8.360 nan 0.000 0.518 426 F N 0.615 120.602 119.950 0.060 0.000 2.678 426 F HA 0.357 4.888 4.527 0.008 0.000 0.291 426 F C 1.094 176.924 175.800 0.049 0.000 1.123 426 F CA -0.400 57.631 58.000 0.052 0.000 1.395 426 F CB 0.579 39.611 39.000 0.054 0.000 1.121 426 F HN -0.242 nan 8.300 nan 0.000 0.592 427 R N -0.573 120.047 120.500 0.199 0.000 2.725 427 R HA 0.548 4.893 4.340 0.008 0.000 0.277 427 R C -0.988 175.358 176.300 0.076 0.000 0.987 427 R CA -0.548 55.630 56.100 0.130 0.000 0.901 427 R CB 2.294 32.676 30.300 0.135 0.000 1.207 427 R HN -0.189 nan 8.270 nan 0.000 0.463 428 T N 0.056 114.633 114.554 0.039 0.000 2.903 428 T HA 0.641 4.995 4.350 0.008 0.000 0.299 428 T C -0.675 174.039 174.700 0.025 0.000 1.093 428 T CA -0.395 61.722 62.100 0.029 0.000 1.002 428 T CB 1.586 70.399 68.868 -0.091 0.000 1.127 428 T HN 0.677 nan 8.240 nan 0.000 0.488 429 A N 1.812 124.590 122.820 -0.070 0.000 2.429 429 A HA 0.768 5.093 4.320 0.008 0.000 0.242 429 A C 0.405 177.902 177.584 -0.145 0.000 1.088 429 A CA 0.182 52.066 52.037 -0.256 0.000 0.784 429 A CB -0.366 18.175 19.000 -0.765 0.000 1.038 429 A HN 1.532 nan 8.150 nan 0.000 0.501 430 A N -0.461 122.379 122.820 0.034 0.000 2.606 430 A HA 0.642 4.967 4.320 0.008 0.000 0.293 430 A C -1.347 176.337 177.584 0.167 0.000 1.082 430 A CA -0.381 51.706 52.037 0.083 0.000 0.685 430 A CB 1.423 20.447 19.000 0.041 0.000 1.284 430 A HN 1.459 nan 8.150 nan 0.000 0.408 431 V N 1.627 121.612 119.914 0.118 0.000 2.488 431 V HA 0.519 4.644 4.120 0.008 0.000 0.293 431 V C -0.648 175.415 176.094 -0.051 0.000 1.027 431 V CA -0.270 62.060 62.300 0.050 0.000 0.862 431 V CB 1.237 33.151 31.823 0.152 0.000 1.008 431 V HN 0.950 nan 8.190 nan 0.000 0.428 432 E N 2.346 122.419 120.200 -0.211 0.000 2.317 432 E HA 0.869 5.224 4.350 0.008 0.000 0.270 432 E C -0.050 176.142 176.600 -0.681 0.000 0.885 432 E CA -0.686 55.529 56.400 -0.308 0.000 0.760 432 E CB 2.929 32.588 29.700 -0.067 0.000 1.227 432 E HN 0.868 nan 8.360 nan 0.000 0.434 433 G N 1.496 109.707 108.800 -0.981 0.000 2.495 433 G HA2 0.497 4.462 3.960 0.008 0.000 0.294 433 G HA3 0.497 4.462 3.960 0.008 0.000 0.294 433 G C -2.946 171.535 174.900 -0.699 0.000 1.397 433 G CA -0.771 43.532 45.100 -1.329 0.000 0.790 433 G HN 0.385 nan 8.290 nan 0.000 0.486 434 P HA 0.795 nan 4.420 nan 0.000 0.285 434 P C -1.640 175.277 177.300 -0.639 0.000 1.285 434 P CA -0.676 62.167 63.100 -0.428 0.000 0.854 434 P CB 1.867 33.616 31.700 0.082 0.000 1.180 435 F N -1.207 118.756 119.950 0.021 0.000 2.556 435 F HA 0.274 4.806 4.527 0.008 0.000 0.314 435 F C 0.182 176.018 175.800 0.060 0.000 1.106 435 F CA -1.147 56.887 58.000 0.055 0.000 0.911 435 F CB 2.008 41.079 39.000 0.118 0.000 1.190 435 F HN -0.079 nan 8.300 nan 0.000 0.448 436 V N 2.339 122.383 119.914 0.218 0.000 2.479 436 V HA 0.300 4.425 4.120 0.008 0.000 0.281 436 V C -0.096 176.069 176.094 0.117 0.000 1.031 436 V CA 0.325 62.707 62.300 0.136 0.000 1.038 436 V CB 0.587 32.466 31.823 0.094 0.000 0.981 436 V HN 0.828 nan 8.190 nan 0.000 0.478 437 T N 6.624 121.234 114.554 0.094 0.000 2.991 437 T HA 0.549 4.904 4.350 0.008 0.000 0.303 437 T C -0.560 174.166 174.700 0.043 0.000 1.015 437 T CA -0.464 61.667 62.100 0.053 0.000 1.007 437 T CB 1.131 70.032 68.868 0.055 0.000 1.034 437 T HN 0.340 nan 8.240 nan 0.000 0.446 438 L N 2.625 123.861 121.223 0.023 0.000 2.322 438 L HA 0.477 4.822 4.340 0.008 0.000 0.279 438 L C 0.196 177.076 176.870 0.017 0.000 1.036 438 L CA -0.697 54.156 54.840 0.022 0.000 0.807 438 L CB 0.731 42.800 42.059 0.015 0.000 1.226 438 L HN 0.732 nan 8.230 nan 0.000 0.433 439 D N 2.031 122.443 120.400 0.021 0.000 2.870 439 D HA -0.214 4.431 4.640 0.008 0.000 0.228 439 D C 1.146 177.460 176.300 0.024 0.000 1.147 439 D CA 0.776 54.787 54.000 0.018 0.000 0.757 439 D CB -0.547 40.258 40.800 0.009 0.000 1.091 439 D HN 0.646 nan 8.370 nan 0.000 0.429 440 M N -0.316 119.304 119.600 0.033 0.000 2.346 440 M HA -0.152 4.333 4.480 0.008 0.000 0.263 440 M C 1.872 178.200 176.300 0.047 0.000 1.064 440 M CA 1.229 56.553 55.300 0.041 0.000 1.083 440 M CB -0.063 32.568 32.600 0.051 0.000 1.399 440 M HN -0.025 nan 8.290 nan 0.000 0.435 441 E N 0.538 120.763 120.200 0.042 0.000 2.338 441 E HA -0.135 4.220 4.350 0.008 0.000 0.197 441 E C 0.994 177.617 176.600 0.038 0.000 1.007 441 E CA 0.897 57.322 56.400 0.042 0.000 0.849 441 E CB -0.267 29.453 29.700 0.033 0.000 0.774 441 E HN 0.574 nan 8.360 nan 0.000 0.506 442 D N -0.274 120.145 120.400 0.031 0.000 2.355 442 D HA -0.022 4.623 4.640 0.008 0.000 0.218 442 D C 1.331 177.654 176.300 0.038 0.000 1.004 442 D CA 0.174 54.189 54.000 0.025 0.000 0.880 442 D CB 0.014 40.821 40.800 0.011 0.000 0.911 442 D HN 0.167 nan 8.370 nan 0.000 0.528 443 c N 0.929 119.560 118.600 0.052 0.000 2.514 443 c HA 0.186 4.761 4.570 0.008 0.000 0.271 443 c C 1.652 175.809 174.090 0.111 0.000 1.399 443 c CA -0.430 55.940 56.329 0.069 0.000 1.765 443 c CB -0.874 41.684 42.510 0.079 0.000 1.893 443 c HN 0.199 nan 8.230 nan 0.000 0.531 444 G N -0.831 108.033 108.800 0.108 0.000 2.432 444 G HA2 0.379 4.344 3.960 0.008 0.000 0.257 444 G HA3 0.379 4.344 3.960 0.008 0.000 0.257 444 G C -0.983 174.022 174.900 0.175 0.000 1.238 444 G CA 0.038 45.224 45.100 0.143 0.000 0.838 444 G HN 0.408 nan 8.290 nan 0.000 0.547 445 Y N 2.312 122.675 120.300 0.105 0.000 2.308 445 Y HA 0.377 4.932 4.550 0.008 0.000 0.329 445 Y C -0.093 175.867 175.900 0.100 0.000 1.111 445 Y CA -0.969 57.202 58.100 0.119 0.000 1.179 445 Y CB 1.050 39.623 38.460 0.188 0.000 1.201 445 Y HN 0.402 nan 8.280 nan 0.000 0.483 446 N N 7.394 125.661 118.700 -0.720 0.000 2.399 446 N HA 0.334 5.079 4.740 0.008 0.000 0.280 446 N C -0.390 174.650 175.510 -0.783 0.000 1.008 446 N CA -0.409 52.319 53.050 -0.538 0.000 0.894 446 N CB 1.868 40.196 38.487 -0.266 0.000 1.273 446 N HN 0.670 nan 8.380 nan 0.000 0.486 447 I N 0.000 120.315 120.570 -0.424 0.000 2.984 447 I HA 0.000 4.175 4.170 0.008 0.000 0.288 447 I CA 0.000 61.201 61.300 -0.166 0.000 1.566 447 I CB 0.000 38.011 38.000 0.018 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494