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 1urs_1_B DATA FIRST_RESID 31 DATA SEQUENCE TITVWSWQTG PELQDVKQIA AQWAKAHGDK VIVVDQSSNP KGFQFYATAA DATA SEQUENCE RTGKGPDVVF GMPHDNNGVF AEEGLMAPVP SGVLNTGLYA PNTIDAIKVN DATA SEQUENCE GTMYSVPVSV QVAAIYYNKK LVPQPPQTWA EFVKDANAHG FMYDQANLYF DATA SEQUENCE DYAIIGGYGG YVFKDNNGTL DPNNIGLDTP GAVQAYTLMR DMVSKYHWMT DATA SEQUENCE PSTNGSIAKA EFLAGKIGMY VSGPWDTADI EKAKIDFGVT PWPTLPNGKH DATA SEQUENCE ATPFLGVITA FVNKESKTQA ADWSLVQALT SAQAQQMYFR DSQQIPALLS DATA SEQUENCE VQRSSAVQSS PTFKAFVEQL RYAVPMPNIP QMQAVWQAMS ILQNIIAGKV DATA SEQUENCE SPEQGAKDFV QNIQKG 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 31 T HA 0.000 nan 4.350 nan 0.000 0.228 31 T C 0.000 174.719 174.700 0.032 0.000 1.109 31 T CA 0.000 62.127 62.100 0.045 0.000 1.349 31 T CB 0.000 68.892 68.868 0.040 0.000 0.612 32 I N 2.431 123.026 120.570 0.041 0.000 2.331 32 I HA 0.421 4.588 4.170 -0.005 0.000 0.292 32 I C 0.326 176.429 176.117 -0.023 0.000 0.998 32 I CA -0.514 60.784 61.300 -0.004 0.000 1.267 32 I CB 1.671 39.666 38.000 -0.009 0.000 1.386 32 I HN 0.715 nan 8.210 nan 0.000 0.476 33 T N 6.037 120.557 114.554 -0.056 0.000 2.771 33 T HA 0.441 4.788 4.350 -0.005 0.000 0.281 33 T C -0.204 174.449 174.700 -0.078 0.000 0.982 33 T CA -0.418 61.662 62.100 -0.033 0.000 0.978 33 T CB 1.515 70.368 68.868 -0.026 0.000 0.930 33 T HN 0.172 nan 8.240 nan 0.000 0.447 34 V N 3.854 123.773 119.914 0.009 0.000 2.459 34 V HA 0.448 4.565 4.120 -0.005 0.000 0.295 34 V C -0.995 175.248 176.094 0.249 0.000 1.029 34 V CA -0.972 61.340 62.300 0.020 0.000 0.874 34 V CB 1.531 33.335 31.823 -0.032 0.000 0.985 34 V HN 0.792 nan 8.190 nan 0.000 0.438 35 W N 2.795 124.063 121.300 -0.053 0.000 2.376 35 W HA 0.636 5.294 4.660 -0.004 0.000 0.312 35 W C 0.387 176.905 176.519 -0.002 0.000 1.060 35 W CA -0.854 56.449 57.345 -0.071 0.000 1.221 35 W CB 1.747 31.190 29.460 -0.028 0.000 1.281 35 W HN 0.511 nan 8.180 nan 0.000 0.456 36 S N 3.356 119.123 115.700 0.112 0.000 2.454 36 S HA 0.401 4.867 4.470 -0.005 0.000 0.306 36 S C 0.077 174.710 174.600 0.055 0.000 1.100 36 S CA -0.456 57.870 58.200 0.211 0.000 1.087 36 S CB 0.726 64.031 63.200 0.176 0.000 1.019 36 S HN 0.599 nan 8.310 nan 0.000 0.480 37 W N 2.844 124.247 121.300 0.172 0.000 3.239 37 W HA 0.249 4.906 4.660 -0.005 0.000 0.348 37 W C 0.091 176.684 176.519 0.124 0.000 1.183 37 W CA -0.275 57.156 57.345 0.143 0.000 1.819 37 W CB 0.512 30.135 29.460 0.271 0.000 1.091 37 W HN 0.549 nan 8.180 nan 0.000 0.629 38 Q N 0.177 120.149 119.800 0.286 0.000 2.293 38 Q HA 0.317 4.654 4.340 -0.005 0.000 0.261 38 Q C 0.138 176.212 176.000 0.124 0.000 0.960 38 Q CA 0.181 56.115 55.803 0.217 0.000 0.882 38 Q CB 2.909 31.807 28.738 0.266 0.000 1.275 38 Q HN -0.218 nan 8.270 nan 0.000 0.445 39 T N -0.229 114.379 114.554 0.089 0.000 2.718 39 T HA 0.757 5.104 4.350 -0.005 0.000 0.267 39 T C 0.312 175.042 174.700 0.049 0.000 0.957 39 T CA 0.571 62.693 62.100 0.038 0.000 1.025 39 T CB 0.892 69.764 68.868 0.006 0.000 1.355 39 T HN 0.832 nan 8.240 nan 0.000 0.572 40 G N 1.166 109.983 108.800 0.029 0.000 2.564 40 G HA2 -0.185 3.771 3.960 -0.005 0.000 0.273 40 G HA3 -0.185 3.771 3.960 -0.005 0.000 0.273 40 G C -1.821 173.104 174.900 0.041 0.000 1.242 40 G CA 0.163 45.284 45.100 0.036 0.000 0.951 40 G HN 0.654 nan 8.290 nan 0.000 0.564 41 P HA -0.004 nan 4.420 nan 0.000 0.216 41 P C 1.578 178.932 177.300 0.090 0.000 1.150 41 P CA 1.891 65.029 63.100 0.064 0.000 0.843 41 P CB -0.042 31.697 31.700 0.066 0.000 0.787 42 E N -0.757 119.499 120.200 0.094 0.000 2.110 42 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 42 E C 1.813 178.426 176.600 0.022 0.000 0.988 42 E CA 0.633 57.086 56.400 0.087 0.000 0.804 42 E CB -0.484 29.226 29.700 0.017 0.000 0.745 42 E HN 0.030 nan 8.360 nan 0.000 0.458 43 L N 1.231 122.462 121.223 0.014 0.000 2.046 43 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 43 L C 2.068 178.930 176.870 -0.014 0.000 1.077 43 L CA 1.753 56.580 54.840 -0.022 0.000 0.747 43 L CB -0.360 41.692 42.059 -0.012 0.000 0.896 43 L HN 0.136 nan 8.230 nan 0.000 0.432 44 Q N -0.690 119.122 119.800 0.019 0.000 2.124 44 Q HA -0.205 4.132 4.340 -0.005 0.000 0.202 44 Q C 1.761 177.787 176.000 0.043 0.000 0.977 44 Q CA 1.671 57.489 55.803 0.025 0.000 0.850 44 Q CB -0.252 28.506 28.738 0.033 0.000 0.901 44 Q HN 0.571 nan 8.270 nan 0.000 0.429 45 D N 0.133 120.588 120.400 0.092 0.000 2.117 45 D HA -0.107 4.530 4.640 -0.005 0.000 0.198 45 D C 2.032 178.398 176.300 0.110 0.000 0.982 45 D CA 0.833 54.917 54.000 0.140 0.000 0.828 45 D CB -0.109 40.871 40.800 0.299 0.000 0.967 45 D HN 0.043 nan 8.370 nan 0.000 0.464 46 V N 1.287 121.226 119.914 0.041 0.000 2.343 46 V HA -0.247 3.869 4.120 -0.005 0.000 0.247 46 V C 2.333 178.374 176.094 -0.089 0.000 1.051 46 V CA 1.609 63.827 62.300 -0.136 0.000 1.036 46 V CB -0.329 31.240 31.823 -0.424 0.000 0.654 46 V HN 0.180 nan 8.190 nan 0.000 0.451 47 K N -0.442 119.929 120.400 -0.050 0.000 2.097 47 K HA -0.235 4.082 4.320 -0.005 0.000 0.206 47 K C 2.281 178.887 176.600 0.009 0.000 1.049 47 K CA 1.601 57.874 56.287 -0.022 0.000 0.933 47 K CB -0.189 32.304 32.500 -0.012 0.000 0.717 47 K HN 0.503 nan 8.250 nan 0.000 0.442 48 Q N 1.082 120.894 119.800 0.020 0.000 2.050 48 Q HA -0.147 4.190 4.340 -0.005 0.000 0.202 48 Q C 2.074 178.102 176.000 0.047 0.000 0.980 48 Q CA 1.337 57.161 55.803 0.035 0.000 0.840 48 Q CB 0.001 28.761 28.738 0.036 0.000 0.898 48 Q HN 0.297 nan 8.270 nan 0.000 0.424 49 I N 0.650 121.243 120.570 0.040 0.000 2.226 49 I HA -0.260 3.907 4.170 -0.005 0.000 0.245 49 I C 2.461 178.634 176.117 0.094 0.000 1.100 49 I CA 0.977 62.311 61.300 0.057 0.000 1.374 49 I CB -0.434 37.583 38.000 0.027 0.000 1.057 49 I HN 0.266 nan 8.210 nan 0.000 0.413 50 A N 0.765 123.612 122.820 0.046 0.000 1.933 50 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 50 A C 2.543 180.233 177.584 0.177 0.000 1.175 50 A CA 1.839 53.919 52.037 0.071 0.000 0.628 50 A CB -0.781 18.211 19.000 -0.014 0.000 0.814 50 A HN 0.436 nan 8.150 nan 0.000 0.444 51 A N -1.011 121.880 122.820 0.119 0.000 1.902 51 A HA -0.182 4.135 4.320 -0.005 0.000 0.217 51 A C 2.154 179.820 177.584 0.136 0.000 1.181 51 A CA 2.087 54.193 52.037 0.116 0.000 0.623 51 A CB -0.493 18.549 19.000 0.071 0.000 0.818 51 A HN 0.524 nan 8.150 nan 0.000 0.443 52 Q N -1.346 118.537 119.800 0.138 0.000 2.079 52 Q HA -0.188 4.149 4.340 -0.005 0.000 0.200 52 Q C 1.738 177.849 176.000 0.185 0.000 0.974 52 Q CA 2.043 57.924 55.803 0.130 0.000 0.840 52 Q CB -0.522 28.285 28.738 0.114 0.000 0.898 52 Q HN 0.758 nan 8.270 nan 0.000 0.430 53 W N 0.230 121.567 121.300 0.063 0.000 2.354 53 W HA -0.135 4.522 4.660 -0.005 0.000 0.315 53 W C 2.097 178.707 176.519 0.151 0.000 1.206 53 W CA 2.480 59.890 57.345 0.108 0.000 1.290 53 W CB -0.626 28.850 29.460 0.026 0.000 1.152 53 W HN 0.188 nan 8.180 nan 0.000 0.489 54 A N 0.568 123.611 122.820 0.371 0.000 1.940 54 A HA -0.222 4.094 4.320 -0.005 0.000 0.219 54 A C 2.001 179.596 177.584 0.018 0.000 1.176 54 A CA 1.869 54.019 52.037 0.188 0.000 0.631 54 A CB -0.728 18.421 19.000 0.248 0.000 0.814 54 A HN 0.200 nan 8.150 nan 0.000 0.446 55 K N -0.225 120.196 120.400 0.035 0.000 2.097 55 K HA -0.061 4.255 4.320 -0.005 0.000 0.206 55 K C 2.147 178.706 176.600 -0.069 0.000 1.049 55 K CA 1.375 57.659 56.287 -0.006 0.000 0.933 55 K CB -0.599 31.909 32.500 0.014 0.000 0.717 55 K HN 0.492 nan 8.250 nan 0.000 0.442 56 A N 0.356 123.107 122.820 -0.115 0.000 1.935 56 A HA -0.083 4.234 4.320 -0.005 0.000 0.214 56 A C 1.770 179.123 177.584 -0.384 0.000 1.178 56 A CA 0.848 52.752 52.037 -0.221 0.000 0.640 56 A CB -0.392 18.471 19.000 -0.227 0.000 0.825 56 A HN 0.302 nan 8.150 nan 0.000 0.447 57 H N -1.401 117.379 119.070 -0.483 0.000 2.544 57 H HA 0.163 4.716 4.556 -0.005 0.000 0.269 57 H C 1.697 176.858 175.328 -0.278 0.000 0.970 57 H CA 0.734 56.476 56.048 -0.510 0.000 1.219 57 H CB 0.334 29.458 29.762 -1.063 0.000 1.421 57 H HN 0.622 nan 8.280 nan 0.000 0.555 58 G N 1.551 110.289 108.800 -0.103 0.000 2.143 58 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.249 58 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.249 58 G C -0.131 174.771 174.900 0.003 0.000 0.981 58 G CA 0.369 45.443 45.100 -0.044 0.000 0.665 58 G HN 0.339 nan 8.290 nan 0.000 0.528 59 D N 0.019 120.435 120.400 0.026 0.000 2.388 59 D HA 0.497 5.134 4.640 -0.005 0.000 0.254 59 D C 0.401 176.772 176.300 0.119 0.000 1.111 59 D CA -0.109 53.951 54.000 0.101 0.000 0.993 59 D CB 0.803 41.731 40.800 0.214 0.000 1.118 59 D HN 0.189 nan 8.370 nan 0.000 0.502 60 K N 0.512 120.981 120.400 0.115 0.000 2.307 60 K HA 0.476 4.793 4.320 -0.005 0.000 0.263 60 K C -1.043 175.624 176.600 0.111 0.000 0.973 60 K CA -0.674 55.671 56.287 0.096 0.000 0.846 60 K CB 2.000 34.538 32.500 0.063 0.000 1.100 60 K HN 0.072 nan 8.250 nan 0.000 0.438 61 V N 5.299 125.280 119.914 0.112 0.000 2.448 61 V HA 0.419 4.536 4.120 -0.005 0.000 0.295 61 V C -0.261 175.862 176.094 0.050 0.000 1.025 61 V CA -0.798 61.551 62.300 0.082 0.000 0.859 61 V CB 1.439 33.319 31.823 0.096 0.000 0.988 61 V HN 0.666 nan 8.190 nan 0.000 0.431 62 I N 4.986 125.578 120.570 0.037 0.000 2.354 62 I HA 0.465 4.632 4.170 -0.005 0.000 0.292 62 I C -0.607 175.535 176.117 0.041 0.000 0.989 62 I CA -0.754 60.570 61.300 0.039 0.000 1.188 62 I CB 2.009 40.041 38.000 0.052 0.000 1.342 62 I HN 0.273 nan 8.210 nan 0.000 0.457 63 V N 7.406 127.335 119.914 0.024 0.000 2.357 63 V HA 0.345 4.462 4.120 -0.005 0.000 0.284 63 V C -0.018 176.078 176.094 0.002 0.000 1.018 63 V CA -0.651 61.659 62.300 0.016 0.000 0.841 63 V CB 1.755 33.563 31.823 -0.024 0.000 0.991 63 V HN 0.378 nan 8.190 nan 0.000 0.437 64 V N 3.509 123.434 119.914 0.019 0.000 2.435 64 V HA 0.371 4.488 4.120 -0.005 0.000 0.290 64 V C -0.130 175.829 176.094 -0.225 0.000 1.030 64 V CA -0.577 61.654 62.300 -0.115 0.000 0.881 64 V CB 1.958 33.664 31.823 -0.195 0.000 0.983 64 V HN 0.871 nan 8.190 nan 0.000 0.445 65 D N 3.936 124.184 120.400 -0.253 0.000 2.365 65 D HA 0.181 4.818 4.640 -0.005 0.000 0.237 65 D C 0.536 176.552 176.300 -0.472 0.000 1.190 65 D CA -0.044 53.784 54.000 -0.286 0.000 0.867 65 D CB 1.264 41.949 40.800 -0.192 0.000 1.050 65 D HN 0.470 nan 8.370 nan 0.000 0.491 66 Q N 1.832 121.203 119.800 -0.715 0.000 2.219 66 Q HA 0.010 4.347 4.340 -0.005 0.000 0.209 66 Q C 1.658 177.086 176.000 -0.953 0.000 0.854 66 Q CA 0.001 55.190 55.803 -1.024 0.000 0.960 66 Q CB 0.501 28.215 28.738 -1.706 0.000 1.116 66 Q HN 0.587 nan 8.270 nan 0.000 0.500 67 S N -0.413 114.938 115.700 -0.581 0.000 2.400 67 S HA -0.090 4.377 4.470 -0.005 0.000 0.232 67 S C 1.683 176.140 174.600 -0.238 0.000 1.025 67 S CA 1.368 59.397 58.200 -0.285 0.000 0.993 67 S CB -0.039 63.092 63.200 -0.115 0.000 0.808 67 S HN 0.104 nan 8.310 nan 0.000 0.478 68 S N 1.672 117.210 115.700 -0.269 0.000 2.572 68 S HA 0.269 4.736 4.470 -0.005 0.000 0.228 68 S C 0.303 174.751 174.600 -0.254 0.000 0.963 68 S CA -0.618 57.450 58.200 -0.220 0.000 0.939 68 S CB -0.387 62.706 63.200 -0.179 0.000 0.804 68 S HN 0.594 nan 8.310 nan 0.000 0.480 69 N N 3.679 122.182 118.700 -0.328 0.000 2.447 69 N HA 0.021 4.758 4.740 -0.005 0.000 0.263 69 N C -1.486 173.864 175.510 -0.266 0.000 1.226 69 N CA -0.955 51.868 53.050 -0.378 0.000 0.906 69 N CB 1.175 39.359 38.487 -0.505 0.000 1.060 69 N HN 0.083 nan 8.380 nan 0.000 0.468 70 P HA -0.088 nan 4.420 nan 0.000 0.222 70 P C 0.244 177.473 177.300 -0.119 0.000 1.147 70 P CA 1.127 64.126 63.100 -0.168 0.000 0.790 70 P CB 0.428 32.036 31.700 -0.153 0.000 0.780 71 K N -0.314 120.000 120.400 -0.143 0.000 2.487 71 K HA 0.271 4.588 4.320 -0.005 0.000 0.192 71 K C 1.359 178.034 176.600 0.123 0.000 1.027 71 K CA 0.593 56.896 56.287 0.028 0.000 1.054 71 K CB -0.670 31.917 32.500 0.144 0.000 0.824 71 K HN 0.245 nan 8.250 nan 0.000 0.510 72 G N 0.496 109.322 108.800 0.043 0.000 2.645 72 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.239 72 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.239 72 G C 0.638 175.647 174.900 0.182 0.000 1.331 72 G CA -0.020 45.072 45.100 -0.013 0.000 0.890 72 G HN 0.156 nan 8.290 nan 0.000 0.572 73 F N -0.161 119.823 119.950 0.056 0.000 2.171 73 F HA -0.078 4.446 4.527 -0.004 0.000 0.300 73 F C 2.981 178.780 175.800 -0.001 0.000 1.090 73 F CA 1.833 59.626 58.000 -0.344 0.000 1.293 73 F CB -0.082 38.663 39.000 -0.425 0.000 1.013 73 F HN 0.283 nan 8.300 nan 0.000 0.486 74 Q N -0.347 119.670 119.800 0.361 0.000 2.541 74 Q HA -0.139 4.198 4.340 -0.005 0.000 0.215 74 Q C 1.845 178.110 176.000 0.441 0.000 0.977 74 Q CA 0.513 56.587 55.803 0.451 0.000 0.934 74 Q CB -0.708 28.215 28.738 0.308 0.000 0.988 74 Q HN 0.468 nan 8.270 nan 0.000 0.521 75 F N 0.368 120.524 119.950 0.343 0.000 2.269 75 F HA -0.263 4.262 4.527 -0.004 0.000 0.301 75 F C 1.962 178.002 175.800 0.399 0.000 1.082 75 F CA 0.862 59.074 58.000 0.352 0.000 1.360 75 F CB -0.320 38.920 39.000 0.400 0.000 1.041 75 F HN 0.124 nan 8.300 nan 0.000 0.512 76 Y N 0.846 121.281 120.300 0.224 0.000 2.165 76 Y HA -0.217 4.330 4.550 -0.005 0.000 0.286 76 Y C 2.345 178.055 175.900 -0.316 0.000 1.155 76 Y CA 1.821 59.890 58.100 -0.053 0.000 1.164 76 Y CB -1.018 37.215 38.460 -0.378 0.000 0.978 76 Y HN 0.060 nan 8.280 nan 0.000 0.513 77 A N -0.531 122.068 122.820 -0.368 0.000 1.877 77 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 77 A C 2.248 179.679 177.584 -0.254 0.000 1.186 77 A CA 2.335 54.213 52.037 -0.266 0.000 0.620 77 A CB -1.425 17.699 19.000 0.206 0.000 0.822 77 A HN 0.527 nan 8.150 nan 0.000 0.443 78 T N 0.449 114.908 114.554 -0.159 0.000 2.635 78 T HA -0.141 4.206 4.350 -0.005 0.000 0.267 78 T C 2.192 176.730 174.700 -0.270 0.000 1.040 78 T CA 2.062 64.080 62.100 -0.136 0.000 1.156 78 T CB -0.512 68.361 68.868 0.008 0.000 0.863 78 T HN 0.622 nan 8.240 nan 0.000 0.430 79 A N 1.193 123.704 122.820 -0.516 0.000 1.897 79 A HA 0.310 4.627 4.320 -0.005 0.000 0.215 79 A C 2.651 179.996 177.584 -0.399 0.000 1.181 79 A CA 1.627 53.408 52.037 -0.427 0.000 0.620 79 A CB -1.081 17.651 19.000 -0.447 0.000 0.821 79 A HN 0.503 nan 8.150 nan 0.000 0.443 80 A N -0.031 122.426 122.820 -0.605 0.000 1.933 80 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 80 A C 2.177 179.572 177.584 -0.315 0.000 1.175 80 A CA 1.525 53.222 52.037 -0.566 0.000 0.628 80 A CB -0.465 17.968 19.000 -0.946 0.000 0.814 80 A HN 0.542 nan 8.150 nan 0.000 0.444 81 R N -0.546 119.800 120.500 -0.257 0.000 2.152 81 R HA -0.093 4.243 4.340 -0.005 0.000 0.232 81 R C 1.822 178.058 176.300 -0.107 0.000 1.117 81 R CA 1.683 57.698 56.100 -0.142 0.000 0.981 81 R CB -0.421 29.820 30.300 -0.098 0.000 0.870 81 R HN 0.719 nan 8.270 nan 0.000 0.451 82 T N -3.762 110.721 114.554 -0.120 0.000 3.105 82 T HA 0.235 4.582 4.350 -0.005 0.000 0.253 82 T C 1.142 175.792 174.700 -0.083 0.000 1.047 82 T CA 0.255 62.308 62.100 -0.079 0.000 0.944 82 T CB 0.966 69.800 68.868 -0.056 0.000 1.016 82 T HN 0.328 nan 8.240 nan 0.000 0.544 83 G N 2.018 110.747 108.800 -0.118 0.000 2.176 83 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.252 83 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.252 83 G C 0.339 175.171 174.900 -0.114 0.000 1.024 83 G CA 0.350 45.384 45.100 -0.110 0.000 0.755 83 G HN 0.601 nan 8.290 nan 0.000 0.507 84 K N -0.010 120.305 120.400 -0.142 0.000 2.537 84 K HA 0.378 4.695 4.320 -0.005 0.000 0.206 84 K C 1.407 177.882 176.600 -0.209 0.000 1.041 84 K CA 0.088 56.309 56.287 -0.110 0.000 1.090 84 K CB 1.057 33.539 32.500 -0.030 0.000 0.833 84 K HN 0.376 nan 8.250 nan 0.000 0.493 85 G N 2.676 111.260 108.800 -0.360 0.000 2.562 85 G HA2 0.259 4.216 3.960 -0.005 0.000 0.275 85 G HA3 0.259 4.216 3.960 -0.005 0.000 0.275 85 G C -2.351 172.153 174.900 -0.659 0.000 1.196 85 G CA -0.993 43.721 45.100 -0.642 0.000 0.908 85 G HN -0.097 nan 8.290 nan 0.000 0.524 86 P HA 0.204 nan 4.420 nan 0.000 0.277 86 P C -0.223 176.835 177.300 -0.403 0.000 1.271 86 P CA -0.385 62.227 63.100 -0.812 0.000 0.795 86 P CB 1.707 32.616 31.700 -1.317 0.000 1.101 87 D N -1.010 119.208 120.400 -0.304 0.000 2.162 87 D HA 0.037 4.673 4.640 -0.005 0.000 0.203 87 D C 0.366 176.494 176.300 -0.285 0.000 0.967 87 D CA 1.341 55.202 54.000 -0.231 0.000 0.840 87 D CB 0.328 41.017 40.800 -0.186 0.000 0.972 87 D HN 0.081 nan 8.370 nan 0.000 0.482 88 V N 1.073 120.796 119.914 -0.318 0.000 2.789 88 V HA 0.322 4.438 4.120 -0.005 0.000 0.311 88 V C -0.226 175.647 176.094 -0.369 0.000 1.073 88 V CA -0.795 61.281 62.300 -0.375 0.000 0.921 88 V CB 2.977 34.606 31.823 -0.322 0.000 1.009 88 V HN -0.251 nan 8.190 nan 0.000 0.426 89 V N 4.114 123.671 119.914 -0.595 0.000 2.495 89 V HA 0.558 4.675 4.120 -0.005 0.000 0.298 89 V C -0.965 174.959 176.094 -0.284 0.000 1.031 89 V CA -0.538 61.444 62.300 -0.530 0.000 0.871 89 V CB 1.685 32.694 31.823 -1.355 0.000 0.988 89 V HN 0.718 nan 8.190 nan 0.000 0.432 90 F N 3.045 122.943 119.950 -0.087 0.000 2.529 90 F HA 0.738 5.262 4.527 -0.006 0.000 0.320 90 F C 0.687 176.557 175.800 0.117 0.000 1.118 90 F CA 0.459 58.452 58.000 -0.013 0.000 0.915 90 F CB 2.046 41.037 39.000 -0.014 0.000 1.161 90 F HN 0.771 nan 8.300 nan 0.000 0.445 91 G N 4.855 113.199 108.800 -0.760 0.000 2.171 91 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.238 91 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.238 91 G C -0.523 174.350 174.900 -0.044 0.000 1.039 91 G CA 0.054 44.922 45.100 -0.387 0.000 0.759 91 G HN 0.780 nan 8.290 nan 0.000 0.501 92 M N 1.045 120.595 119.600 -0.084 0.000 2.108 92 M HA 0.611 5.088 4.480 -0.005 0.000 0.354 92 M C -2.352 173.811 176.300 -0.229 0.000 1.229 92 M CA -2.777 52.449 55.300 -0.123 0.000 1.081 92 M CB 0.991 33.638 32.600 0.079 0.000 1.606 92 M HN -0.070 nan 8.290 nan 0.000 0.467 93 P HA 0.064 nan 4.420 nan 0.000 0.268 93 P C -0.303 176.784 177.300 -0.354 0.000 1.204 93 P CA 0.325 63.139 63.100 -0.477 0.000 0.768 93 P CB 0.291 31.472 31.700 -0.865 0.000 0.842 94 H N 2.940 121.890 119.070 -0.198 0.000 2.457 94 H HA -0.207 4.346 4.556 -0.005 0.000 0.297 94 H C 1.255 176.470 175.328 -0.188 0.000 1.092 94 H CA 1.911 57.866 56.048 -0.154 0.000 1.309 94 H CB -0.668 29.041 29.762 -0.087 0.000 1.382 94 H HN 0.389 nan 8.280 nan 0.000 0.535 95 D N 0.713 120.664 120.400 -0.749 0.000 2.182 95 D HA -0.223 4.413 4.640 -0.005 0.000 0.201 95 D C 1.286 177.384 176.300 -0.337 0.000 0.986 95 D CA 1.079 54.801 54.000 -0.462 0.000 0.847 95 D CB -0.468 40.141 40.800 -0.318 0.000 0.942 95 D HN 0.527 nan 8.370 nan 0.000 0.467 96 N N 0.973 119.417 118.700 -0.427 0.000 2.309 96 N HA -0.094 4.643 4.740 -0.005 0.000 0.182 96 N C 1.265 176.165 175.510 -1.017 0.000 1.018 96 N CA 0.610 53.294 53.050 -0.609 0.000 0.876 96 N CB -0.274 37.883 38.487 -0.550 0.000 0.972 96 N HN 0.259 nan 8.380 nan 0.000 0.434 97 N N 0.917 119.208 118.700 -0.682 0.000 2.443 97 N HA -0.075 4.662 4.740 -0.005 0.000 0.184 97 N C 1.806 177.012 175.510 -0.506 0.000 1.037 97 N CA 0.629 53.306 53.050 -0.621 0.000 0.896 97 N CB -0.633 37.649 38.487 -0.342 0.000 0.959 97 N HN 0.291 nan 8.380 nan 0.000 0.442 98 G N 0.634 109.190 108.800 -0.405 0.000 2.418 98 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.217 98 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.217 98 G C 1.655 176.378 174.900 -0.295 0.000 1.158 98 G CA 0.706 45.628 45.100 -0.297 0.000 0.771 98 G HN 0.209 nan 8.290 nan 0.000 0.545 99 V N 0.611 120.310 119.914 -0.358 0.000 2.270 99 V HA -0.096 4.021 4.120 -0.005 0.000 0.245 99 V C 2.527 178.585 176.094 -0.061 0.000 1.043 99 V CA 1.642 63.814 62.300 -0.212 0.000 1.014 99 V CB -0.780 30.923 31.823 -0.200 0.000 0.645 99 V HN 0.460 nan 8.190 nan 0.000 0.447 100 F N 0.758 120.633 119.950 -0.124 0.000 2.095 100 F HA -0.229 4.294 4.527 -0.005 0.000 0.298 100 F C 2.592 178.258 175.800 -0.224 0.000 1.104 100 F CA 0.982 58.919 58.000 -0.106 0.000 1.232 100 F CB -0.636 38.285 39.000 -0.131 0.000 0.987 100 F HN 0.173 nan 8.300 nan 0.000 0.475 101 A N 0.031 122.707 122.820 -0.241 0.000 1.898 101 A HA -0.232 4.085 4.320 -0.005 0.000 0.216 101 A C 2.088 179.476 177.584 -0.327 0.000 1.181 101 A CA 1.745 53.439 52.037 -0.571 0.000 0.620 101 A CB -0.875 17.470 19.000 -1.090 0.000 0.819 101 A HN 0.456 nan 8.150 nan 0.000 0.442 102 E N 0.040 120.111 120.200 -0.214 0.000 2.110 102 E HA -0.213 4.134 4.350 -0.005 0.000 0.193 102 E C 1.429 177.990 176.600 -0.065 0.000 0.988 102 E CA 1.331 57.659 56.400 -0.121 0.000 0.804 102 E CB -0.125 29.513 29.700 -0.103 0.000 0.745 102 E HN 0.737 nan 8.360 nan 0.000 0.458 103 E N -0.880 119.297 120.200 -0.039 0.000 2.494 103 E HA 0.054 4.401 4.350 -0.005 0.000 0.193 103 E C 0.633 177.230 176.600 -0.004 0.000 1.074 103 E CA 0.271 56.666 56.400 -0.008 0.000 0.867 103 E CB 0.305 30.017 29.700 0.019 0.000 0.924 103 E HN 0.464 nan 8.360 nan 0.000 0.502 104 G N 1.528 110.319 108.800 -0.015 0.000 2.221 104 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.265 104 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.265 104 G C 0.621 175.545 174.900 0.039 0.000 1.041 104 G CA 0.226 45.336 45.100 0.016 0.000 0.807 104 G HN 0.320 nan 8.290 nan 0.000 0.502 105 L N -1.366 119.886 121.223 0.048 0.000 2.567 105 L HA 0.404 4.741 4.340 -0.005 0.000 0.225 105 L C 1.472 178.452 176.870 0.182 0.000 1.119 105 L CA 0.314 55.212 54.840 0.098 0.000 0.871 105 L CB -0.031 42.089 42.059 0.102 0.000 1.036 105 L HN 0.330 nan 8.230 nan 0.000 0.459 106 M N 0.057 119.729 119.600 0.120 0.000 2.383 106 M HA 0.525 5.002 4.480 -0.005 0.000 0.325 106 M C -0.219 176.271 176.300 0.317 0.000 1.092 106 M CA -0.423 54.980 55.300 0.172 0.000 0.961 106 M CB 2.266 34.859 32.600 -0.012 0.000 1.672 106 M HN -0.085 nan 8.290 nan 0.000 0.438 107 A N 3.658 126.691 122.820 0.355 0.000 2.366 107 A HA 0.653 4.969 4.320 -0.005 0.000 0.272 107 A C -2.533 175.320 177.584 0.449 0.000 1.135 107 A CA -1.406 50.862 52.037 0.384 0.000 0.804 107 A CB -0.471 18.770 19.000 0.402 0.000 1.064 107 A HN 0.423 nan 8.150 nan 0.000 0.499 108 P HA 0.142 nan 4.420 nan 0.000 0.269 108 P C -0.348 176.888 177.300 -0.107 0.000 1.209 108 P CA -0.149 62.869 63.100 -0.138 0.000 0.776 108 P CB 0.550 32.093 31.700 -0.263 0.000 0.876 109 V N 5.892 125.630 119.914 -0.293 0.000 2.493 109 V HA 0.035 4.152 4.120 -0.005 0.000 0.292 109 V C -1.709 174.055 176.094 -0.550 0.000 1.016 109 V CA -0.738 61.167 62.300 -0.658 0.000 1.097 109 V CB -0.405 31.111 31.823 -0.511 0.000 0.947 109 V HN 0.604 nan 8.190 nan 0.000 0.479 110 P HA 0.193 nan 4.420 nan 0.000 0.272 110 P C -0.147 176.974 177.300 -0.298 0.000 1.230 110 P CA -0.199 62.666 63.100 -0.391 0.000 0.788 110 P CB 0.416 31.892 31.700 -0.374 0.000 0.949 111 S N 0.692 116.285 115.700 -0.179 0.000 2.568 111 S HA 0.328 4.795 4.470 -0.005 0.000 0.282 111 S C 1.570 176.105 174.600 -0.108 0.000 1.338 111 S CA 0.903 59.027 58.200 -0.127 0.000 1.045 111 S CB -0.310 62.841 63.200 -0.082 0.000 0.873 111 S HN 0.924 nan 8.310 nan 0.000 0.516 112 G N 0.898 109.650 108.800 -0.080 0.000 2.245 112 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.264 112 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.264 112 G C 0.797 175.671 174.900 -0.044 0.000 0.985 112 G CA 0.374 45.447 45.100 -0.045 0.000 0.625 112 G HN 0.599 nan 8.290 nan 0.000 0.536 113 V N 0.223 120.073 119.914 -0.107 0.000 2.453 113 V HA 0.289 4.406 4.120 -0.005 0.000 0.247 113 V C 1.615 177.691 176.094 -0.030 0.000 1.048 113 V CA 1.727 63.969 62.300 -0.097 0.000 1.049 113 V CB -0.062 31.577 31.823 -0.305 0.000 0.672 113 V HN 0.405 nan 8.190 nan 0.000 0.457 114 L N 0.486 121.677 121.223 -0.053 0.000 2.334 114 L HA 0.498 4.835 4.340 -0.005 0.000 0.273 114 L C -0.380 176.531 176.870 0.068 0.000 1.013 114 L CA -0.415 54.444 54.840 0.032 0.000 0.816 114 L CB 1.785 43.826 42.059 -0.030 0.000 1.278 114 L HN 0.135 nan 8.230 nan 0.000 0.431 115 N N 0.478 119.280 118.700 0.170 0.000 2.696 115 N HA 0.092 4.829 4.740 -0.005 0.000 0.246 115 N C 0.789 176.443 175.510 0.240 0.000 1.057 115 N CA -0.165 52.965 53.050 0.134 0.000 0.867 115 N CB 1.292 39.825 38.487 0.077 0.000 1.141 115 N HN 0.701 nan 8.380 nan 0.000 0.517 116 T N -0.688 113.969 114.554 0.172 0.000 2.822 116 T HA -0.112 4.234 4.350 -0.005 0.000 0.270 116 T C 1.761 176.588 174.700 0.212 0.000 1.064 116 T CA 1.339 63.560 62.100 0.202 0.000 1.131 116 T CB -0.342 68.571 68.868 0.075 0.000 0.858 116 T HN 0.378 nan 8.240 nan 0.000 0.483 117 G N 0.937 109.804 108.800 0.112 0.000 2.679 117 G HA2 0.151 4.108 3.960 -0.005 0.000 0.212 117 G HA3 0.151 4.108 3.960 -0.005 0.000 0.212 117 G C 1.276 176.182 174.900 0.010 0.000 1.137 117 G CA 0.116 45.251 45.100 0.058 0.000 0.787 117 G HN 0.575 nan 8.290 nan 0.000 0.534 118 L N -0.696 120.489 121.223 -0.062 0.000 2.592 118 L HA 0.327 4.664 4.340 -0.005 0.000 0.227 118 L C -0.034 176.553 176.870 -0.472 0.000 1.127 118 L CA -0.230 54.425 54.840 -0.309 0.000 0.884 118 L CB -0.145 41.627 42.059 -0.477 0.000 1.065 118 L HN 0.122 nan 8.230 nan 0.000 0.457 119 Y N -0.782 119.537 120.300 0.032 0.000 2.633 119 Y HA 0.671 5.218 4.550 -0.005 0.000 0.339 119 Y C 0.463 176.390 175.900 0.044 0.000 1.045 119 Y CA -1.474 56.653 58.100 0.044 0.000 1.098 119 Y CB 0.909 39.395 38.460 0.042 0.000 1.296 119 Y HN -0.190 nan 8.280 nan 0.000 0.494 120 A N 1.516 124.478 122.820 0.237 0.000 2.407 120 A HA 0.350 4.667 4.320 -0.005 0.000 0.248 120 A C -1.871 175.786 177.584 0.123 0.000 1.082 120 A CA -1.198 50.929 52.037 0.151 0.000 0.785 120 A CB -0.098 18.994 19.000 0.153 0.000 1.020 120 A HN 0.647 nan 8.150 nan 0.000 0.489 121 P HA -0.199 nan 4.420 nan 0.000 0.215 121 P C 0.955 178.270 177.300 0.024 0.000 1.163 121 P CA 2.047 65.173 63.100 0.044 0.000 0.894 121 P CB -0.092 31.624 31.700 0.026 0.000 0.791 122 N N -1.674 117.041 118.700 0.025 0.000 2.272 122 N HA -0.109 4.628 4.740 -0.005 0.000 0.185 122 N C 1.436 176.931 175.510 -0.025 0.000 1.014 122 N CA 1.248 54.300 53.050 0.003 0.000 0.870 122 N CB -0.420 38.080 38.487 0.021 0.000 0.975 122 N HN 0.201 nan 8.380 nan 0.000 0.433 123 T N 1.349 115.910 114.554 0.011 0.000 2.777 123 T HA -0.029 4.318 4.350 -0.005 0.000 0.266 123 T C 1.863 176.493 174.700 -0.117 0.000 1.040 123 T CA 0.609 62.694 62.100 -0.025 0.000 1.141 123 T CB 0.048 68.964 68.868 0.080 0.000 0.868 123 T HN 0.161 nan 8.240 nan 0.000 0.444 124 I N 1.803 122.319 120.570 -0.089 0.000 2.286 124 I HA -0.076 4.090 4.170 -0.005 0.000 0.245 124 I C 2.062 178.119 176.117 -0.100 0.000 1.104 124 I CA 1.156 62.379 61.300 -0.127 0.000 1.397 124 I CB -1.033 36.926 38.000 -0.069 0.000 1.072 124 I HN 0.199 nan 8.210 nan 0.000 0.417 125 D N 1.379 121.736 120.400 -0.073 0.000 2.182 125 D HA -0.134 4.503 4.640 -0.005 0.000 0.201 125 D C 2.200 178.445 176.300 -0.092 0.000 0.986 125 D CA 1.415 55.377 54.000 -0.063 0.000 0.847 125 D CB 0.053 40.827 40.800 -0.043 0.000 0.942 125 D HN 0.289 nan 8.370 nan 0.000 0.467 126 A N 0.963 123.680 122.820 -0.171 0.000 2.019 126 A HA -0.141 4.176 4.320 -0.005 0.000 0.219 126 A C 1.991 179.470 177.584 -0.174 0.000 1.164 126 A CA 1.025 52.867 52.037 -0.324 0.000 0.644 126 A CB -0.492 18.083 19.000 -0.708 0.000 0.805 126 A HN 0.359 nan 8.150 nan 0.000 0.449 127 I N -3.629 116.872 120.570 -0.115 0.000 3.875 127 I HA 0.297 4.463 4.170 -0.005 0.000 0.329 127 I C 0.120 176.243 176.117 0.010 0.000 1.295 127 I CA -0.379 60.898 61.300 -0.038 0.000 1.129 127 I CB -0.024 37.941 38.000 -0.058 0.000 1.008 127 I HN -0.117 nan 8.210 nan 0.000 0.413 128 K N 1.235 121.633 120.400 -0.004 0.000 2.156 128 K HA 0.698 5.015 4.320 -0.005 0.000 0.271 128 K C -1.023 175.616 176.600 0.065 0.000 0.995 128 K CA -0.695 55.609 56.287 0.029 0.000 0.890 128 K CB 2.572 35.064 32.500 -0.013 0.000 1.073 128 K HN -0.011 nan 8.250 nan 0.000 0.454 129 V N 4.047 124.056 119.914 0.158 0.000 2.483 129 V HA 0.152 4.268 4.120 -0.005 0.000 0.297 129 V C -0.023 176.146 176.094 0.126 0.000 1.027 129 V CA -0.973 61.390 62.300 0.106 0.000 0.855 129 V CB 1.261 33.104 31.823 0.033 0.000 0.995 129 V HN 0.900 nan 8.190 nan 0.000 0.424 130 N N 3.807 122.530 118.700 0.040 0.000 2.741 130 N HA -0.223 4.514 4.740 -0.005 0.000 0.250 130 N C 1.189 176.716 175.510 0.029 0.000 1.115 130 N CA 1.516 54.583 53.050 0.028 0.000 0.724 130 N CB -1.029 37.485 38.487 0.045 0.000 1.090 130 N HN 1.586 nan 8.380 nan 0.000 0.558 131 G N -2.277 106.534 108.800 0.019 0.000 2.176 131 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.253 131 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.253 131 G C 0.153 175.037 174.900 -0.026 0.000 0.979 131 G CA 0.786 45.882 45.100 -0.006 0.000 0.641 131 G HN 0.492 nan 8.290 nan 0.000 0.530 132 T N 1.992 116.538 114.554 -0.013 0.000 2.794 132 T HA 0.630 4.977 4.350 -0.005 0.000 0.280 132 T C 0.632 175.210 174.700 -0.203 0.000 0.987 132 T CA -0.387 61.623 62.100 -0.151 0.000 0.993 132 T CB 1.251 69.966 68.868 -0.255 0.000 0.939 132 T HN 0.254 nan 8.240 nan 0.000 0.449 133 M N 3.535 122.983 119.600 -0.253 0.000 2.184 133 M HA 0.207 4.683 4.480 -0.005 0.000 0.351 133 M C -0.200 175.924 176.300 -0.293 0.000 1.395 133 M CA 0.232 55.416 55.300 -0.192 0.000 1.117 133 M CB 0.350 32.847 32.600 -0.171 0.000 1.708 133 M HN 0.782 nan 8.290 nan 0.000 0.468 134 Y N 0.292 120.575 120.300 -0.027 0.000 2.445 134 Y HA 0.158 4.705 4.550 -0.005 0.000 0.247 134 Y C 0.951 176.916 175.900 0.109 0.000 1.129 134 Y CA -0.276 57.834 58.100 0.018 0.000 1.251 134 Y CB 0.855 39.284 38.460 -0.052 0.000 1.176 134 Y HN 0.719 nan 8.280 nan 0.000 0.522 135 S N -1.366 114.464 115.700 0.217 0.000 2.625 135 S HA 0.689 5.155 4.470 -0.005 0.000 0.271 135 S C -1.384 173.320 174.600 0.173 0.000 1.161 135 S CA -0.883 57.492 58.200 0.292 0.000 0.820 135 S CB 1.760 65.111 63.200 0.252 0.000 1.137 135 S HN -0.236 nan 8.310 nan 0.000 0.470 136 V N 2.353 122.402 119.914 0.224 0.000 2.398 136 V HA 0.522 4.639 4.120 -0.005 0.000 0.286 136 V C -2.530 173.598 176.094 0.057 0.000 1.026 136 V CA -2.002 60.369 62.300 0.118 0.000 0.868 136 V CB 1.256 33.221 31.823 0.236 0.000 0.982 136 V HN 0.771 nan 8.190 nan 0.000 0.443 137 P HA 0.195 nan 4.420 nan 0.000 0.275 137 P C 0.230 177.606 177.300 0.127 0.000 1.227 137 P CA 0.280 63.357 63.100 -0.037 0.000 0.781 137 P CB 1.528 33.092 31.700 -0.227 0.000 0.906 138 V N 1.595 121.586 119.914 0.128 0.000 3.251 138 V HA 0.210 4.326 4.120 -0.005 0.000 0.239 138 V C -0.002 176.229 176.094 0.229 0.000 1.332 138 V CA 1.009 63.437 62.300 0.214 0.000 1.224 138 V CB 0.520 32.445 31.823 0.169 0.000 1.004 138 V HN 0.535 nan 8.190 nan 0.000 0.464 139 S N -0.145 115.651 115.700 0.159 0.000 2.588 139 S HA 0.756 5.222 4.470 -0.005 0.000 0.275 139 S C -1.025 173.669 174.600 0.158 0.000 1.130 139 S CA -0.212 58.091 58.200 0.172 0.000 0.855 139 S CB 2.144 65.450 63.200 0.176 0.000 1.116 139 S HN 0.607 nan 8.310 nan 0.000 0.472 140 V N -0.098 119.902 119.914 0.144 0.000 2.604 140 V HA 0.750 4.867 4.120 -0.005 0.000 0.305 140 V C -1.158 175.067 176.094 0.220 0.000 1.043 140 V CA -0.704 61.714 62.300 0.197 0.000 0.888 140 V CB 1.380 33.344 31.823 0.235 0.000 0.995 140 V HN 0.900 nan 8.190 nan 0.000 0.429 141 Q N 2.406 122.434 119.800 0.380 0.000 2.347 141 Q HA 0.825 5.162 4.340 -0.005 0.000 0.271 141 Q C -1.664 174.675 176.000 0.564 0.000 1.064 141 Q CA -0.843 55.241 55.803 0.467 0.000 0.800 141 Q CB 3.217 32.275 28.738 0.533 0.000 1.304 141 Q HN 0.710 nan 8.270 nan 0.000 0.438 142 V N 1.280 121.541 119.914 0.579 0.000 2.567 142 V HA 0.517 4.634 4.120 -0.005 0.000 0.298 142 V C -0.322 176.057 176.094 0.474 0.000 1.047 142 V CA -0.877 61.721 62.300 0.496 0.000 0.880 142 V CB 1.607 33.669 31.823 0.398 0.000 1.009 142 V HN 0.935 nan 8.190 nan 0.000 0.429 143 A N 3.806 126.939 122.820 0.521 0.000 2.520 143 A HA 0.758 5.075 4.320 -0.005 0.000 0.235 143 A C 0.485 178.347 177.584 0.464 0.000 1.065 143 A CA 0.877 53.262 52.037 0.581 0.000 0.764 143 A CB 0.363 19.838 19.000 0.791 0.000 1.002 143 A HN 1.764 nan 8.150 nan 0.000 0.502 144 A N 1.433 124.450 122.820 0.329 0.000 2.583 144 A HA 0.670 4.987 4.320 -0.005 0.000 0.289 144 A C -0.739 176.820 177.584 -0.042 0.000 1.151 144 A CA -0.655 51.449 52.037 0.113 0.000 0.695 144 A CB 0.735 19.764 19.000 0.047 0.000 1.290 144 A HN 0.673 nan 8.150 nan 0.000 0.419 145 I N 1.205 121.664 120.570 -0.184 0.000 2.352 145 I HA 0.255 4.422 4.170 -0.005 0.000 0.290 145 I C -1.092 175.002 176.117 -0.039 0.000 1.036 145 I CA 0.010 61.224 61.300 -0.144 0.000 1.336 145 I CB -0.159 37.736 38.000 -0.176 0.000 1.407 145 I HN 0.472 nan 8.210 nan 0.000 0.497 146 Y N 7.361 127.578 120.300 -0.138 0.000 2.328 146 Y HA 0.414 4.961 4.550 -0.005 0.000 0.337 146 Y C 0.084 176.074 175.900 0.150 0.000 1.008 146 Y CA -0.586 57.481 58.100 -0.055 0.000 1.129 146 Y CB 1.073 39.311 38.460 -0.370 0.000 1.185 146 Y HN 0.454 nan 8.280 nan 0.000 0.476 147 Y N -0.084 120.412 120.300 0.326 0.000 2.536 147 Y HA 0.494 5.041 4.550 -0.005 0.000 0.347 147 Y C -0.929 175.286 175.900 0.525 0.000 1.000 147 Y CA -2.145 56.215 58.100 0.433 0.000 1.051 147 Y CB 1.186 39.754 38.460 0.181 0.000 1.259 147 Y HN 0.606 nan 8.280 nan 0.000 0.468 148 N N 2.549 121.523 118.700 0.457 0.000 2.420 148 N HA 0.165 4.902 4.740 -0.005 0.000 0.249 148 N C 0.221 175.780 175.510 0.083 0.000 1.033 148 N CA -0.496 52.620 53.050 0.110 0.000 0.944 148 N CB 0.724 39.130 38.487 -0.135 0.000 1.113 148 N HN 0.787 nan 8.380 nan 0.000 0.502 149 K N 2.199 122.605 120.400 0.011 0.000 2.280 149 K HA -0.192 4.125 4.320 -0.005 0.000 0.202 149 K C 1.590 178.185 176.600 -0.009 0.000 1.047 149 K CA 0.913 57.227 56.287 0.044 0.000 0.942 149 K CB 0.123 32.612 32.500 -0.019 0.000 0.739 149 K HN 0.522 nan 8.250 nan 0.000 0.457 150 K N 1.072 121.442 120.400 -0.050 0.000 2.217 150 K HA -0.069 4.248 4.320 -0.005 0.000 0.202 150 K C 1.686 178.209 176.600 -0.128 0.000 1.051 150 K CA 0.803 57.047 56.287 -0.072 0.000 0.952 150 K CB 0.217 32.673 32.500 -0.073 0.000 0.736 150 K HN 0.087 nan 8.250 nan 0.000 0.453 151 L N -0.177 120.929 121.223 -0.195 0.000 2.286 151 L HA 0.127 4.464 4.340 -0.005 0.000 0.203 151 L C 0.268 176.786 176.870 -0.586 0.000 1.068 151 L CA 0.011 54.551 54.840 -0.499 0.000 0.811 151 L CB 0.816 42.615 42.059 -0.434 0.000 0.989 151 L HN -0.171 nan 8.230 nan 0.000 0.467 152 V N 0.904 120.696 119.914 -0.203 0.000 2.320 152 V HA 0.206 4.323 4.120 -0.005 0.000 0.268 152 V C -1.787 174.351 176.094 0.074 0.000 1.021 152 V CA -0.861 61.394 62.300 -0.074 0.000 0.813 152 V CB 1.159 32.978 31.823 -0.007 0.000 1.054 152 V HN -0.035 nan 8.190 nan 0.000 0.444 153 P HA -0.101 nan 4.420 nan 0.000 0.215 153 P C 0.307 177.660 177.300 0.088 0.000 1.153 153 P CA 1.258 64.395 63.100 0.062 0.000 0.853 153 P CB 0.275 31.983 31.700 0.012 0.000 0.788 154 Q N -0.297 119.498 119.800 -0.008 0.000 2.333 154 Q HA 0.332 4.669 4.340 -0.005 0.000 0.268 154 Q C -2.417 173.442 176.000 -0.234 0.000 1.007 154 Q CA -2.447 53.313 55.803 -0.071 0.000 0.810 154 Q CB 1.178 29.884 28.738 -0.052 0.000 1.264 154 Q HN 0.181 nan 8.270 nan 0.000 0.452 155 P HA 0.199 nan 4.420 nan 0.000 0.271 155 P C -2.461 174.653 177.300 -0.311 0.000 1.218 155 P CA -1.125 61.591 63.100 -0.640 0.000 0.780 155 P CB 0.228 31.377 31.700 -0.919 0.000 0.901 156 P HA 0.191 nan 4.420 nan 0.000 0.275 156 P C 0.067 177.304 177.300 -0.105 0.000 1.227 156 P CA 0.000 63.015 63.100 -0.143 0.000 0.781 156 P CB 1.381 33.014 31.700 -0.112 0.000 0.906 157 Q N 0.239 119.997 119.800 -0.071 0.000 2.471 157 Q HA 0.074 4.411 4.340 -0.005 0.000 0.241 157 Q C 0.909 176.887 176.000 -0.037 0.000 0.886 157 Q CA 0.614 56.387 55.803 -0.050 0.000 0.953 157 Q CB 0.213 28.929 28.738 -0.036 0.000 1.108 157 Q HN 0.635 nan 8.270 nan 0.000 0.575 158 T N -3.288 111.254 114.554 -0.021 0.000 2.936 158 T HA 0.086 4.433 4.350 -0.005 0.000 0.282 158 T C 0.294 175.040 174.700 0.077 0.000 1.003 158 T CA -0.902 61.209 62.100 0.017 0.000 1.005 158 T CB 1.263 70.145 68.868 0.023 0.000 1.097 158 T HN 0.373 nan 8.240 nan 0.000 0.532 159 W N 0.743 122.020 121.300 -0.039 0.000 2.363 159 W HA -0.082 4.575 4.660 -0.005 0.000 0.296 159 W C 2.156 178.724 176.519 0.082 0.000 1.212 159 W CA 1.409 58.766 57.345 0.020 0.000 1.260 159 W CB -0.672 28.794 29.460 0.010 0.000 1.131 159 W HN 0.914 nan 8.180 nan 0.000 0.530 160 A N 0.849 123.740 122.820 0.119 0.000 1.908 160 A HA -0.268 4.049 4.320 -0.005 0.000 0.218 160 A C 1.784 179.329 177.584 -0.064 0.000 1.181 160 A CA 2.107 54.168 52.037 0.040 0.000 0.627 160 A CB -0.971 18.076 19.000 0.078 0.000 0.818 160 A HN 0.463 nan 8.150 nan 0.000 0.445 161 E N -1.664 118.499 120.200 -0.061 0.000 2.106 161 E HA -0.121 4.226 4.350 -0.005 0.000 0.192 161 E C 1.726 178.219 176.600 -0.180 0.000 0.984 161 E CA 1.104 57.447 56.400 -0.095 0.000 0.806 161 E CB -0.235 29.424 29.700 -0.069 0.000 0.750 161 E HN 0.690 nan 8.360 nan 0.000 0.458 162 F N 0.987 120.688 119.950 -0.416 0.000 2.134 162 F HA -0.208 4.316 4.527 -0.005 0.000 0.299 162 F C 2.062 177.422 175.800 -0.733 0.000 1.097 162 F CA 0.984 58.607 58.000 -0.629 0.000 1.264 162 F CB -0.269 38.240 39.000 -0.817 0.000 1.001 162 F HN -0.200 nan 8.300 nan 0.000 0.479 163 V N 0.893 120.420 119.914 -0.645 0.000 2.287 163 V HA -0.356 3.761 4.120 -0.005 0.000 0.248 163 V C 2.408 178.335 176.094 -0.279 0.000 1.053 163 V CA 2.355 64.388 62.300 -0.445 0.000 1.027 163 V CB -0.683 31.016 31.823 -0.206 0.000 0.646 163 V HN 0.305 nan 8.190 nan 0.000 0.447 164 K N -0.375 119.893 120.400 -0.219 0.000 2.026 164 K HA -0.193 4.124 4.320 -0.005 0.000 0.208 164 K C 1.949 178.427 176.600 -0.203 0.000 1.048 164 K CA 1.760 57.966 56.287 -0.136 0.000 0.929 164 K CB -0.369 32.077 32.500 -0.090 0.000 0.713 164 K HN 0.455 nan 8.250 nan 0.000 0.439 165 D N 0.579 120.795 120.400 -0.305 0.000 2.144 165 D HA -0.119 4.518 4.640 -0.005 0.000 0.199 165 D C 1.819 177.884 176.300 -0.392 0.000 0.984 165 D CA 1.165 54.998 54.000 -0.277 0.000 0.834 165 D CB -0.098 40.516 40.800 -0.311 0.000 0.955 165 D HN 0.217 nan 8.370 nan 0.000 0.465 166 A N 1.181 123.542 122.820 -0.765 0.000 1.898 166 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 166 A C 2.019 179.329 177.584 -0.456 0.000 1.181 166 A CA 1.187 52.648 52.037 -0.961 0.000 0.620 166 A CB -0.353 17.342 19.000 -2.175 0.000 0.819 166 A HN 0.096 nan 8.150 nan 0.000 0.442 167 N N 0.401 118.998 118.700 -0.171 0.000 2.188 167 N HA -0.063 4.674 4.740 -0.005 0.000 0.184 167 N C 1.805 177.299 175.510 -0.025 0.000 1.018 167 N CA 1.574 54.685 53.050 0.103 0.000 0.858 167 N CB -0.472 38.120 38.487 0.174 0.000 0.989 167 N HN 0.471 nan 8.380 nan 0.000 0.426 168 A N -0.139 122.598 122.820 -0.139 0.000 1.935 168 A HA -0.030 4.287 4.320 -0.005 0.000 0.214 168 A C 1.320 178.589 177.584 -0.525 0.000 1.178 168 A CA 1.002 52.856 52.037 -0.306 0.000 0.640 168 A CB -0.184 18.620 19.000 -0.326 0.000 0.825 168 A HN 0.333 nan 8.150 nan 0.000 0.447 169 H N -1.591 117.436 119.070 -0.072 0.000 3.233 169 H HA 0.359 4.912 4.556 -0.005 0.000 0.263 169 H C 0.768 176.073 175.328 -0.038 0.000 1.168 169 H CA 0.500 56.520 56.048 -0.046 0.000 1.159 169 H CB 0.544 30.281 29.762 -0.042 0.000 1.593 169 H HN 0.657 nan 8.280 nan 0.000 0.580 170 G N 1.459 110.257 108.800 -0.003 0.000 2.719 170 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.686 170 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.686 170 G C -1.398 173.501 174.900 -0.002 0.000 1.201 170 G CA -0.500 44.603 45.100 0.005 0.000 0.768 170 G HN 0.224 nan 8.290 nan 0.000 0.629 171 F N 2.764 122.601 119.950 -0.188 0.000 2.604 171 F HA 0.830 5.354 4.527 -0.004 0.000 0.316 171 F C -0.594 175.255 175.800 0.082 0.000 1.136 171 F CA -1.166 56.729 58.000 -0.176 0.000 0.989 171 F CB 1.560 40.197 39.000 -0.605 0.000 1.258 171 F HN 0.714 nan 8.300 nan 0.000 0.451 172 M N 6.924 126.062 119.600 -0.770 0.000 2.569 172 M HA 0.545 5.022 4.480 -0.005 0.000 0.279 172 M C -1.662 174.391 176.300 -0.412 0.000 1.253 172 M CA -0.768 54.239 55.300 -0.489 0.000 0.867 172 M CB 3.202 35.735 32.600 -0.112 0.000 1.727 172 M HN 0.747 nan 8.290 nan 0.000 0.467 173 Y N -2.027 118.046 120.300 -0.378 0.000 2.818 173 Y HA 0.433 4.980 4.550 -0.005 0.000 0.341 173 Y C -1.311 174.555 175.900 -0.057 0.000 1.283 173 Y CA -1.311 56.670 58.100 -0.198 0.000 1.075 173 Y CB 0.860 39.214 38.460 -0.177 0.000 1.370 173 Y HN 0.568 nan 8.280 nan 0.000 0.448 174 D N 2.154 122.388 120.400 -0.277 0.000 2.662 174 D HA 0.018 4.655 4.640 -0.005 0.000 0.228 174 D C 1.159 177.171 176.300 -0.481 0.000 1.093 174 D CA 0.634 54.499 54.000 -0.225 0.000 1.075 174 D CB 0.358 41.166 40.800 0.014 0.000 1.122 174 D HN 0.682 nan 8.370 nan 0.000 0.475 175 Q N 0.906 120.250 119.800 -0.760 0.000 2.197 175 Q HA -0.206 4.131 4.340 -0.005 0.000 0.207 175 Q C 1.200 177.089 176.000 -0.184 0.000 0.984 175 Q CA 1.584 56.942 55.803 -0.740 0.000 0.869 175 Q CB -0.075 28.501 28.738 -0.270 0.000 0.906 175 Q HN 0.263 nan 8.270 nan 0.000 0.426 176 A N 0.848 123.622 122.820 -0.075 0.000 2.345 176 A HA 0.104 4.421 4.320 -0.005 0.000 0.225 176 A C 0.311 177.943 177.584 0.081 0.000 1.243 176 A CA -0.310 51.728 52.037 0.002 0.000 0.875 176 A CB 0.065 19.054 19.000 -0.019 0.000 0.929 176 A HN 0.304 nan 8.150 nan 0.000 0.502 177 N N 0.930 119.730 118.700 0.167 0.000 2.420 177 N HA 0.176 4.913 4.740 -0.005 0.000 0.249 177 N C 0.655 176.419 175.510 0.424 0.000 1.033 177 N CA -0.481 52.750 53.050 0.301 0.000 0.944 177 N CB 0.913 39.654 38.487 0.423 0.000 1.113 177 N HN 0.121 nan 8.380 nan 0.000 0.502 178 L N 5.921 127.418 121.223 0.457 0.000 2.129 178 L HA -0.161 4.175 4.340 -0.005 0.000 0.212 178 L C 1.699 179.013 176.870 0.740 0.000 1.087 178 L CA 1.753 56.951 54.840 0.596 0.000 0.757 178 L CB -1.009 41.462 42.059 0.687 0.000 0.896 178 L HN 0.717 nan 8.230 nan 0.000 0.434 179 Y N -0.908 119.719 120.300 0.545 0.000 2.193 179 Y HA -0.315 4.232 4.550 -0.005 0.000 0.285 179 Y C 1.764 177.838 175.900 0.290 0.000 1.166 179 Y CA 2.138 60.458 58.100 0.368 0.000 1.181 179 Y CB -0.299 37.968 38.460 -0.323 0.000 0.976 179 Y HN 0.254 nan 8.280 nan 0.000 0.520 180 F N 0.013 120.275 119.950 0.521 0.000 2.343 180 F HA 0.046 4.570 4.527 -0.006 0.000 0.286 180 F C 2.157 178.307 175.800 0.584 0.000 1.057 180 F CA 1.012 59.346 58.000 0.557 0.000 1.365 180 F CB -0.854 38.589 39.000 0.739 0.000 1.114 180 F HN 0.131 nan 8.300 nan 0.000 0.545 181 D N -1.134 119.703 120.400 0.728 0.000 2.371 181 D HA -0.241 4.396 4.640 -0.005 0.000 0.221 181 D C 1.748 178.197 176.300 0.247 0.000 0.986 181 D CA 0.534 54.870 54.000 0.560 0.000 0.899 181 D CB -1.188 39.904 40.800 0.487 0.000 0.902 181 D HN 0.391 nan 8.370 nan 0.000 0.530 182 Y N 1.310 121.657 120.300 0.078 0.000 2.333 182 Y HA -0.045 4.501 4.550 -0.005 0.000 0.290 182 Y C 2.402 178.098 175.900 -0.340 0.000 1.144 182 Y CA 1.115 59.115 58.100 -0.167 0.000 1.228 182 Y CB -0.396 37.758 38.460 -0.510 0.000 0.985 182 Y HN 0.067 nan 8.280 nan 0.000 0.542 183 A N 0.387 122.939 122.820 -0.446 0.000 1.948 183 A HA -0.202 4.115 4.320 -0.005 0.000 0.220 183 A C 2.247 179.367 177.584 -0.773 0.000 1.177 183 A CA 2.160 53.721 52.037 -0.794 0.000 0.636 183 A CB -0.975 17.150 19.000 -1.458 0.000 0.815 183 A HN 0.582 nan 8.150 nan 0.000 0.449 184 I N -0.740 119.490 120.570 -0.567 0.000 2.277 184 I HA -0.156 4.011 4.170 -0.005 0.000 0.243 184 I C 2.258 178.231 176.117 -0.240 0.000 1.094 184 I CA 0.889 61.999 61.300 -0.317 0.000 1.393 184 I CB -0.338 37.596 38.000 -0.110 0.000 1.078 184 I HN 0.265 nan 8.210 nan 0.000 0.417 185 I N 1.136 121.510 120.570 -0.327 0.000 2.151 185 I HA -0.254 3.913 4.170 -0.005 0.000 0.243 185 I C 2.645 178.484 176.117 -0.463 0.000 1.080 185 I CA 1.912 62.994 61.300 -0.363 0.000 1.339 185 I CB -0.956 36.878 38.000 -0.276 0.000 1.039 185 I HN 0.284 nan 8.210 nan 0.000 0.409 186 G N 0.220 108.498 108.800 -0.870 0.000 2.422 186 G HA2 -0.135 3.821 3.960 -0.005 0.000 0.218 186 G HA3 -0.135 3.821 3.960 -0.005 0.000 0.218 186 G C 1.689 176.371 174.900 -0.363 0.000 1.140 186 G CA 0.693 45.386 45.100 -0.679 0.000 0.775 186 G HN 0.516 nan 8.290 nan 0.000 0.545 187 G N -0.533 108.042 108.800 -0.374 0.000 2.470 187 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.220 187 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.220 187 G C 1.167 175.846 174.900 -0.369 0.000 1.121 187 G CA 0.340 45.238 45.100 -0.336 0.000 0.766 187 G HN 0.467 nan 8.290 nan 0.000 0.553 188 Y N -0.157 119.974 120.300 -0.282 0.000 2.524 188 Y HA 0.377 4.924 4.550 -0.005 0.000 0.266 188 Y C 1.895 177.686 175.900 -0.181 0.000 1.180 188 Y CA -0.037 57.926 58.100 -0.229 0.000 1.244 188 Y CB 0.717 39.025 38.460 -0.253 0.000 1.125 188 Y HN 0.248 nan 8.280 nan 0.000 0.524 189 G N -0.499 108.259 108.800 -0.071 0.000 2.175 189 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.244 189 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.244 189 G C 0.759 175.677 174.900 0.030 0.000 0.982 189 G CA -0.125 44.967 45.100 -0.014 0.000 0.641 189 G HN 0.705 nan 8.290 nan 0.000 0.527 190 G N -0.387 108.372 108.800 -0.068 0.000 2.599 190 G HA2 0.754 4.711 3.960 -0.005 0.000 0.264 190 G HA3 0.754 4.711 3.960 -0.005 0.000 0.264 190 G C -0.360 174.580 174.900 0.066 0.000 1.200 190 G CA 0.118 45.148 45.100 -0.116 0.000 0.896 190 G HN 1.618 nan 8.290 nan 0.000 0.536 191 Y N -2.650 117.692 120.300 0.070 0.000 2.624 191 Y HA 0.544 5.091 4.550 -0.005 0.000 0.334 191 Y C 0.147 176.081 175.900 0.057 0.000 1.155 191 Y CA -1.275 56.929 58.100 0.173 0.000 1.046 191 Y CB 0.459 38.979 38.460 0.100 0.000 1.316 191 Y HN 0.304 nan 8.280 nan 0.000 0.457 192 V N 0.043 120.049 119.914 0.153 0.000 2.284 192 V HA 0.077 4.194 4.120 -0.005 0.000 0.236 192 V C -0.281 175.592 176.094 -0.367 0.000 1.044 192 V CA 0.997 63.113 62.300 -0.306 0.000 1.019 192 V CB -0.387 31.138 31.823 -0.496 0.000 0.657 192 V HN 0.607 nan 8.190 nan 0.000 0.465 193 F N 0.095 120.151 119.950 0.176 0.000 2.520 193 F HA 0.624 5.148 4.527 -0.005 0.000 0.322 193 F C -0.010 175.857 175.800 0.112 0.000 1.103 193 F CA -1.621 56.463 58.000 0.139 0.000 0.926 193 F CB 1.271 40.275 39.000 0.007 0.000 1.154 193 F HN -0.159 nan 8.300 nan 0.000 0.453 194 K N 2.241 122.776 120.400 0.225 0.000 2.451 194 K HA 0.005 4.322 4.320 -0.005 0.000 0.280 194 K C -0.601 175.972 176.600 -0.045 0.000 1.020 194 K CA 0.296 56.501 56.287 -0.137 0.000 1.008 194 K CB 0.201 32.622 32.500 -0.132 0.000 0.917 194 K HN 0.564 nan 8.250 nan 0.000 0.478 195 D N 4.015 124.359 120.400 -0.093 0.000 2.317 195 D HA 0.129 4.766 4.640 -0.005 0.000 0.234 195 D C -1.042 175.223 176.300 -0.057 0.000 1.112 195 D CA -0.332 53.644 54.000 -0.041 0.000 0.840 195 D CB 0.461 41.250 40.800 -0.018 0.000 1.078 195 D HN 0.462 nan 8.370 nan 0.000 0.486 196 N N 3.991 122.666 118.700 -0.042 0.000 2.707 196 N HA 0.112 4.849 4.740 -0.005 0.000 0.235 196 N C -0.457 175.034 175.510 -0.032 0.000 1.028 196 N CA -0.414 52.611 53.050 -0.041 0.000 0.906 196 N CB 0.732 39.197 38.487 -0.037 0.000 1.131 196 N HN 0.435 nan 8.380 nan 0.000 0.509 197 N N 1.444 120.126 118.700 -0.030 0.000 2.725 197 N HA -0.213 4.524 4.740 -0.005 0.000 0.251 197 N C 0.956 176.453 175.510 -0.021 0.000 1.031 197 N CA 1.270 54.305 53.050 -0.024 0.000 0.720 197 N CB -1.023 37.450 38.487 -0.023 0.000 0.930 197 N HN 0.927 nan 8.380 nan 0.000 0.543 198 G N -2.122 106.667 108.800 -0.019 0.000 2.176 198 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.253 198 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.253 198 G C 0.102 174.990 174.900 -0.019 0.000 0.979 198 G CA 0.647 45.737 45.100 -0.016 0.000 0.641 198 G HN 0.504 nan 8.290 nan 0.000 0.530 199 T N 1.960 116.499 114.554 -0.024 0.000 2.772 199 T HA 0.620 4.967 4.350 -0.005 0.000 0.288 199 T C 0.423 175.102 174.700 -0.034 0.000 0.994 199 T CA -0.475 61.606 62.100 -0.033 0.000 0.951 199 T CB 1.520 70.367 68.868 -0.035 0.000 0.933 199 T HN 0.347 nan 8.240 nan 0.000 0.447 200 L N 2.979 124.177 121.223 -0.043 0.000 2.371 200 L HA 0.379 4.716 4.340 -0.005 0.000 0.272 200 L C 0.505 177.327 176.870 -0.079 0.000 1.124 200 L CA -0.579 54.238 54.840 -0.038 0.000 0.816 200 L CB 0.549 42.581 42.059 -0.045 0.000 1.129 200 L HN 0.539 nan 8.230 nan 0.000 0.448 201 D N 4.777 125.159 120.400 -0.031 0.000 2.454 201 D HA 0.196 4.833 4.640 -0.005 0.000 0.225 201 D C -1.587 174.693 176.300 -0.033 0.000 1.081 201 D CA -2.061 51.916 54.000 -0.037 0.000 0.864 201 D CB 1.627 42.433 40.800 0.010 0.000 1.040 201 D HN 0.216 nan 8.370 nan 0.000 0.517 202 P HA -0.120 nan 4.420 nan 0.000 0.225 202 P C 0.818 178.137 177.300 0.032 0.000 1.148 202 P CA 0.663 63.556 63.100 -0.345 0.000 0.779 202 P CB 0.538 31.953 31.700 -0.474 0.000 0.780 203 N N -0.283 118.438 118.700 0.035 0.000 2.415 203 N HA -0.055 4.681 4.740 -0.005 0.000 0.176 203 N C 0.636 176.211 175.510 0.109 0.000 1.042 203 N CA 0.101 53.188 53.050 0.061 0.000 0.902 203 N CB -0.419 38.082 38.487 0.023 0.000 0.986 203 N HN -0.153 nan 8.380 nan 0.000 0.447 204 N N 1.196 119.989 118.700 0.155 0.000 2.719 204 N HA 0.155 4.892 4.740 -0.005 0.000 0.243 204 N C -1.256 174.446 175.510 0.320 0.000 1.104 204 N CA -0.107 53.065 53.050 0.202 0.000 0.981 204 N CB -0.141 38.452 38.487 0.176 0.000 1.290 204 N HN 0.207 nan 8.380 nan 0.000 0.513 205 I N 0.614 121.290 120.570 0.176 0.000 2.385 205 I HA 0.299 4.466 4.170 -0.005 0.000 0.294 205 I C 1.342 177.317 176.117 -0.237 0.000 0.988 205 I CA -0.645 60.659 61.300 0.008 0.000 1.265 205 I CB 1.892 39.837 38.000 -0.091 0.000 1.388 205 I HN 0.435 nan 8.210 nan 0.000 0.480 206 G N 5.927 114.308 108.800 -0.698 0.000 3.899 206 G HA2 0.298 4.255 3.960 -0.005 0.000 0.293 206 G HA3 0.298 4.255 3.960 -0.005 0.000 0.293 206 G C 0.714 175.233 174.900 -0.635 0.000 1.054 206 G CA -0.157 44.187 45.100 -1.260 0.000 0.846 206 G HN 0.551 nan 8.290 nan 0.000 0.525 207 L N 0.467 121.479 121.223 -0.352 0.000 2.592 207 L HA 0.183 4.520 4.340 -0.005 0.000 0.227 207 L C 1.261 178.156 176.870 0.042 0.000 1.127 207 L CA 0.394 55.171 54.840 -0.106 0.000 0.884 207 L CB 0.328 42.300 42.059 -0.145 0.000 1.065 207 L HN 0.275 nan 8.230 nan 0.000 0.457 208 D N -1.492 118.870 120.400 -0.064 0.000 2.479 208 D HA 0.014 4.651 4.640 -0.005 0.000 0.218 208 D C 0.743 177.017 176.300 -0.044 0.000 1.177 208 D CA -0.037 53.972 54.000 0.014 0.000 0.830 208 D CB -0.110 40.692 40.800 0.003 0.000 1.014 208 D HN 0.085 nan 8.370 nan 0.000 0.503 209 T N -1.465 113.016 114.554 -0.121 0.000 2.828 209 T HA 0.208 4.555 4.350 -0.005 0.000 0.290 209 T C -1.167 173.473 174.700 -0.100 0.000 1.019 209 T CA -0.996 61.037 62.100 -0.112 0.000 1.031 209 T CB 1.792 70.569 68.868 -0.152 0.000 1.001 209 T HN -0.254 nan 8.240 nan 0.000 0.531 210 P HA -0.038 nan 4.420 nan 0.000 0.218 210 P C 1.725 178.966 177.300 -0.098 0.000 1.149 210 P CA 1.412 64.473 63.100 -0.066 0.000 0.817 210 P CB -0.569 31.109 31.700 -0.036 0.000 0.785 211 G N 0.683 109.429 108.800 -0.090 0.000 2.402 211 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.216 211 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.216 211 G C 1.859 176.632 174.900 -0.211 0.000 1.162 211 G CA 1.018 46.073 45.100 -0.075 0.000 0.777 211 G HN 0.359 nan 8.290 nan 0.000 0.539 212 A N 0.147 122.785 122.820 -0.304 0.000 1.933 212 A HA 0.087 4.404 4.320 -0.005 0.000 0.218 212 A C 2.576 179.624 177.584 -0.894 0.000 1.175 212 A CA 1.755 53.433 52.037 -0.599 0.000 0.628 212 A CB -0.528 18.177 19.000 -0.492 0.000 0.814 212 A HN 0.258 nan 8.150 nan 0.000 0.444 213 V N -0.005 119.638 119.914 -0.451 0.000 2.407 213 V HA -0.315 3.801 4.120 -0.005 0.000 0.248 213 V C 2.599 178.534 176.094 -0.265 0.000 1.055 213 V CA 2.197 64.352 62.300 -0.242 0.000 1.049 213 V CB -0.928 30.852 31.823 -0.073 0.000 0.662 213 V HN 0.645 nan 8.190 nan 0.000 0.455 214 Q N -0.099 119.502 119.800 -0.330 0.000 2.084 214 Q HA -0.164 4.172 4.340 -0.005 0.000 0.202 214 Q C 2.456 178.054 176.000 -0.670 0.000 0.978 214 Q CA 1.725 57.274 55.803 -0.424 0.000 0.844 214 Q CB -0.413 28.077 28.738 -0.413 0.000 0.898 214 Q HN 0.677 nan 8.270 nan 0.000 0.426 215 A N 0.491 122.841 122.820 -0.783 0.000 1.877 215 A HA -0.189 4.128 4.320 -0.005 0.000 0.216 215 A C 1.799 179.224 177.584 -0.265 0.000 1.186 215 A CA 1.205 52.837 52.037 -0.675 0.000 0.620 215 A CB -1.023 17.664 19.000 -0.522 0.000 0.822 215 A HN 0.465 nan 8.150 nan 0.000 0.443 216 Y N 0.213 120.414 120.300 -0.165 0.000 2.274 216 Y HA -0.190 4.357 4.550 -0.005 0.000 0.290 216 Y C 2.935 178.788 175.900 -0.078 0.000 1.145 216 Y CA 1.000 59.050 58.100 -0.082 0.000 1.203 216 Y CB -0.532 37.894 38.460 -0.057 0.000 0.984 216 Y HN 0.290 nan 8.280 nan 0.000 0.533 217 T N 0.626 115.186 114.554 0.010 0.000 2.777 217 T HA -0.184 4.163 4.350 -0.005 0.000 0.266 217 T C 1.832 176.519 174.700 -0.022 0.000 1.040 217 T CA 1.184 63.272 62.100 -0.021 0.000 1.141 217 T CB -0.492 68.330 68.868 -0.077 0.000 0.868 217 T HN 0.164 nan 8.240 nan 0.000 0.444 218 L N 0.864 122.032 121.223 -0.091 0.000 2.083 218 L HA 0.071 4.408 4.340 -0.005 0.000 0.209 218 L C 2.258 179.200 176.870 0.119 0.000 1.083 218 L CA 1.637 56.461 54.840 -0.027 0.000 0.752 218 L CB -0.648 41.310 42.059 -0.167 0.000 0.899 218 L HN 0.253 nan 8.230 nan 0.000 0.433 219 M N -1.108 118.576 119.600 0.140 0.000 2.108 219 M HA -0.215 4.261 4.480 -0.005 0.000 0.261 219 M C 2.369 178.783 176.300 0.189 0.000 1.066 219 M CA 1.809 57.251 55.300 0.237 0.000 1.107 219 M CB -0.405 32.335 32.600 0.234 0.000 1.356 219 M HN 0.189 nan 8.290 nan 0.000 0.406 220 R N 0.996 121.567 120.500 0.118 0.000 2.092 220 R HA -0.126 4.211 4.340 -0.005 0.000 0.231 220 R C 1.326 177.667 176.300 0.068 0.000 1.119 220 R CA 1.823 57.970 56.100 0.080 0.000 0.970 220 R CB -0.770 29.557 30.300 0.045 0.000 0.864 220 R HN 0.249 nan 8.270 nan 0.000 0.440 221 D N -0.040 120.400 120.400 0.066 0.000 2.178 221 D HA -0.143 4.494 4.640 -0.005 0.000 0.201 221 D C 1.622 177.951 176.300 0.049 0.000 0.980 221 D CA 1.295 55.315 54.000 0.032 0.000 0.842 221 D CB -0.105 40.743 40.800 0.080 0.000 0.948 221 D HN 0.345 nan 8.370 nan 0.000 0.472 222 M N -0.292 119.396 119.600 0.148 0.000 2.549 222 M HA -0.078 4.399 4.480 -0.005 0.000 0.260 222 M C 1.606 177.958 176.300 0.087 0.000 1.076 222 M CA 0.508 55.875 55.300 0.111 0.000 1.090 222 M CB 0.418 33.311 32.600 0.489 0.000 1.418 222 M HN -0.068 nan 8.290 nan 0.000 0.486 223 V N -1.142 118.823 119.914 0.086 0.000 2.599 223 V HA -0.083 4.033 4.120 -0.005 0.000 0.237 223 V C 2.258 178.383 176.094 0.052 0.000 1.081 223 V CA 1.636 63.996 62.300 0.101 0.000 1.107 223 V CB 0.054 31.944 31.823 0.112 0.000 0.808 223 V HN 0.476 nan 8.190 nan 0.000 0.486 224 S N -0.007 115.694 115.700 0.002 0.000 2.436 224 S HA -0.133 4.334 4.470 -0.005 0.000 0.228 224 S C 1.862 176.344 174.600 -0.195 0.000 1.014 224 S CA 1.583 59.778 58.200 -0.008 0.000 0.950 224 S CB -0.068 63.130 63.200 -0.002 0.000 0.784 224 S HN 0.554 nan 8.310 nan 0.000 0.504 225 K N -0.360 119.804 120.400 -0.394 0.000 2.225 225 K HA 0.183 4.500 4.320 -0.005 0.000 0.204 225 K C 1.449 177.378 176.600 -1.119 0.000 1.047 225 K CA 0.356 56.249 56.287 -0.655 0.000 0.970 225 K CB -0.101 32.059 32.500 -0.567 0.000 0.939 225 K HN 0.406 nan 8.250 nan 0.000 0.472 226 Y N 0.240 120.056 120.300 -0.807 0.000 2.490 226 Y HA 0.071 4.617 4.550 -0.005 0.000 0.285 226 Y C -0.027 175.449 175.900 -0.707 0.000 1.117 226 Y CA 0.562 58.106 58.100 -0.926 0.000 1.262 226 Y CB 0.338 37.764 38.460 -1.723 0.000 1.043 226 Y HN 0.205 nan 8.280 nan 0.000 0.553 227 H N -3.447 115.550 119.070 -0.122 0.000 2.862 227 H HA -0.235 4.318 4.556 -0.005 0.000 0.290 227 H C 0.347 175.805 175.328 0.216 0.000 1.211 227 H CA 0.738 56.812 56.048 0.043 0.000 1.140 227 H CB -1.921 27.871 29.762 0.051 0.000 1.341 227 H HN 0.483 nan 8.280 nan 0.000 0.392 228 W N 0.053 121.516 121.300 0.272 0.000 2.436 228 W HA 0.217 4.874 4.660 -0.006 0.000 0.284 228 W C 1.364 177.990 176.519 0.178 0.000 1.225 228 W CA 0.527 58.011 57.345 0.233 0.000 1.271 228 W CB 0.113 29.757 29.460 0.307 0.000 1.114 228 W HN 0.168 nan 8.180 nan 0.000 0.559 229 M N -0.920 118.913 119.600 0.389 0.000 2.667 229 M HA 0.327 4.803 4.480 -0.005 0.000 0.286 229 M C 0.112 176.524 176.300 0.186 0.000 1.270 229 M CA -0.427 55.020 55.300 0.246 0.000 0.826 229 M CB 2.370 35.109 32.600 0.232 0.000 1.743 229 M HN -0.341 nan 8.290 nan 0.000 0.460 230 T N -3.422 111.210 114.554 0.129 0.000 2.949 230 T HA 0.518 4.865 4.350 -0.005 0.000 0.287 230 T C -2.514 172.231 174.700 0.077 0.000 1.034 230 T CA -1.886 60.273 62.100 0.097 0.000 1.018 230 T CB 1.529 70.440 68.868 0.071 0.000 1.135 230 T HN 0.291 nan 8.240 nan 0.000 0.532 231 P HA -0.088 nan 4.420 nan 0.000 0.221 231 P C 1.596 178.914 177.300 0.029 0.000 1.145 231 P CA 1.144 64.269 63.100 0.041 0.000 0.795 231 P CB -0.041 31.677 31.700 0.030 0.000 0.775 232 S N -3.115 112.602 115.700 0.029 0.000 2.496 232 S HA 0.016 4.483 4.470 -0.005 0.000 0.224 232 S C 0.918 175.529 174.600 0.019 0.000 0.996 232 S CA 0.173 58.385 58.200 0.020 0.000 0.927 232 S CB -1.450 61.760 63.200 0.018 0.000 0.774 232 S HN 0.015 nan 8.310 nan 0.000 0.524 233 T N 4.562 119.133 114.554 0.029 0.000 2.908 233 T HA 0.333 4.680 4.350 -0.005 0.000 0.301 233 T C 0.105 174.805 174.700 -0.000 0.000 1.019 233 T CA 0.093 62.207 62.100 0.023 0.000 1.152 233 T CB 0.076 68.971 68.868 0.045 0.000 0.966 233 T HN 0.820 nan 8.240 nan 0.000 0.540 234 N N 0.999 119.695 118.700 -0.007 0.000 3.157 234 N HA 0.518 5.255 4.740 -0.005 0.000 0.291 234 N C 1.370 176.873 175.510 -0.011 0.000 1.515 234 N CA -0.559 52.481 53.050 -0.018 0.000 0.807 234 N CB 0.138 38.625 38.487 -0.000 0.000 1.672 234 N HN 0.346 nan 8.380 nan 0.000 0.592 235 G N -0.367 108.434 108.800 0.002 0.000 2.442 235 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.219 235 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.219 235 G C 0.943 175.873 174.900 0.050 0.000 1.141 235 G CA 1.290 46.406 45.100 0.026 0.000 0.763 235 G HN 0.517 nan 8.290 nan 0.000 0.554 236 S N 0.567 116.287 115.700 0.034 0.000 2.356 236 S HA -0.054 4.413 4.470 -0.005 0.000 0.223 236 S C 2.274 176.881 174.600 0.012 0.000 1.032 236 S CA 1.054 59.269 58.200 0.025 0.000 1.005 236 S CB -0.236 62.971 63.200 0.011 0.000 0.867 236 S HN 0.393 nan 8.310 nan 0.000 0.449 237 I N 1.724 122.298 120.570 0.006 0.000 2.252 237 I HA -0.181 3.986 4.170 -0.005 0.000 0.245 237 I C 2.750 178.861 176.117 -0.010 0.000 1.102 237 I CA 1.013 62.312 61.300 -0.001 0.000 1.385 237 I CB -0.580 37.423 38.000 0.004 0.000 1.064 237 I HN 0.262 nan 8.210 nan 0.000 0.414 238 A N 0.973 123.793 122.820 -0.000 0.000 1.883 238 A HA -0.281 4.036 4.320 -0.005 0.000 0.217 238 A C 2.412 179.932 177.584 -0.108 0.000 1.186 238 A CA 2.096 54.128 52.037 -0.008 0.000 0.624 238 A CB -0.579 18.459 19.000 0.062 0.000 0.822 238 A HN 0.360 nan 8.150 nan 0.000 0.444 239 K N -0.414 119.941 120.400 -0.075 0.000 2.026 239 K HA -0.087 4.230 4.320 -0.005 0.000 0.208 239 K C 2.191 178.701 176.600 -0.150 0.000 1.048 239 K CA 1.259 57.423 56.287 -0.205 0.000 0.929 239 K CB -0.365 32.151 32.500 0.028 0.000 0.713 239 K HN 0.353 nan 8.250 nan 0.000 0.439 240 A N 1.670 124.450 122.820 -0.067 0.000 1.883 240 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 240 A C 1.929 179.476 177.584 -0.061 0.000 1.186 240 A CA 1.735 53.742 52.037 -0.050 0.000 0.624 240 A CB -0.498 18.484 19.000 -0.029 0.000 0.822 240 A HN 0.393 nan 8.150 nan 0.000 0.444 241 E N -1.154 119.012 120.200 -0.057 0.000 2.110 241 E HA -0.171 4.176 4.350 -0.005 0.000 0.193 241 E C 1.786 178.346 176.600 -0.066 0.000 0.988 241 E CA 1.092 57.464 56.400 -0.047 0.000 0.804 241 E CB -0.430 29.258 29.700 -0.019 0.000 0.745 241 E HN 0.738 nan 8.360 nan 0.000 0.458 242 F N 1.345 121.123 119.950 -0.286 0.000 2.146 242 F HA -0.115 4.409 4.527 -0.006 0.000 0.298 242 F C 2.197 177.860 175.800 -0.229 0.000 1.096 242 F CA 0.975 58.776 58.000 -0.331 0.000 1.275 242 F CB -0.058 38.475 39.000 -0.778 0.000 1.008 242 F HN -0.094 nan 8.300 nan 0.000 0.480 243 L N -0.149 120.995 121.223 -0.131 0.000 2.131 243 L HA -0.168 4.169 4.340 -0.005 0.000 0.210 243 L C 2.567 179.342 176.870 -0.158 0.000 1.092 243 L CA 1.036 55.796 54.840 -0.133 0.000 0.759 243 L CB -1.069 40.957 42.059 -0.056 0.000 0.903 243 L HN 0.229 nan 8.230 nan 0.000 0.435 244 A N -0.413 122.325 122.820 -0.136 0.000 2.206 244 A HA 0.217 4.534 4.320 -0.005 0.000 0.211 244 A C 1.771 179.275 177.584 -0.133 0.000 1.158 244 A CA 0.817 52.789 52.037 -0.108 0.000 0.761 244 A CB -0.436 18.520 19.000 -0.072 0.000 0.801 244 A HN 0.530 nan 8.150 nan 0.000 0.473 245 G N -0.626 108.045 108.800 -0.214 0.000 2.136 245 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.242 245 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.242 245 G C 0.825 175.645 174.900 -0.133 0.000 0.989 245 G CA 0.790 45.758 45.100 -0.220 0.000 0.682 245 G HN 0.546 nan 8.290 nan 0.000 0.522 246 K N -0.484 119.856 120.400 -0.100 0.000 2.211 246 K HA 0.285 4.601 4.320 -0.005 0.000 0.201 246 K C 1.436 178.036 176.600 0.000 0.000 1.052 246 K CA 1.235 57.501 56.287 -0.036 0.000 0.973 246 K CB 0.227 32.712 32.500 -0.024 0.000 0.766 246 K HN 0.774 nan 8.250 nan 0.000 0.466 247 I N -3.405 117.167 120.570 0.004 0.000 2.530 247 I HA 0.416 4.583 4.170 -0.005 0.000 0.297 247 I C 0.776 176.975 176.117 0.136 0.000 1.011 247 I CA -0.876 60.475 61.300 0.085 0.000 1.107 247 I CB 2.027 40.094 38.000 0.112 0.000 1.285 247 I HN -0.111 nan 8.210 nan 0.000 0.436 248 G N 5.306 114.210 108.800 0.172 0.000 2.551 248 G HA2 0.268 4.225 3.960 -0.005 0.000 0.216 248 G HA3 0.268 4.225 3.960 -0.005 0.000 0.216 248 G C 0.418 175.568 174.900 0.416 0.000 1.137 248 G CA 0.162 45.385 45.100 0.205 0.000 0.798 248 G HN 0.566 nan 8.290 nan 0.000 0.536 249 M N -0.867 118.980 119.600 0.411 0.000 2.484 249 M HA 0.523 5.000 4.480 -0.005 0.000 0.289 249 M C -1.365 175.232 176.300 0.495 0.000 1.206 249 M CA -1.068 54.507 55.300 0.458 0.000 0.892 249 M CB 2.792 35.560 32.600 0.280 0.000 1.712 249 M HN 0.253 nan 8.290 nan 0.000 0.462 250 Y N -1.040 119.311 120.300 0.085 0.000 2.624 250 Y HA 0.777 5.324 4.550 -0.005 0.000 0.334 250 Y C -2.042 173.838 175.900 -0.034 0.000 1.155 250 Y CA -1.435 56.637 58.100 -0.046 0.000 1.046 250 Y CB 1.016 39.353 38.460 -0.204 0.000 1.316 250 Y HN 0.357 nan 8.280 nan 0.000 0.457 251 V N 3.109 122.873 119.914 -0.249 0.000 2.407 251 V HA 0.648 4.765 4.120 -0.005 0.000 0.278 251 V C -0.084 175.675 176.094 -0.558 0.000 1.037 251 V CA 0.226 62.331 62.300 -0.325 0.000 0.900 251 V CB 0.549 32.298 31.823 -0.123 0.000 0.983 251 V HN 0.896 nan 8.190 nan 0.000 0.459 252 S N 2.656 118.095 115.700 -0.436 0.000 2.873 252 S HA 0.905 5.372 4.470 -0.005 0.000 0.303 252 S C -0.308 174.055 174.600 -0.396 0.000 1.222 252 S CA 0.154 58.061 58.200 -0.487 0.000 0.923 252 S CB 1.652 64.101 63.200 -1.252 0.000 1.286 252 S HN 1.085 nan 8.310 nan 0.000 0.571 253 G N 0.242 108.233 108.800 -1.349 0.000 2.788 253 G HA2 0.568 4.525 3.960 -0.005 0.000 0.293 253 G HA3 0.568 4.525 3.960 -0.005 0.000 0.293 253 G C -2.773 171.284 174.900 -1.404 0.000 1.392 253 G CA -0.980 43.173 45.100 -1.579 0.000 0.810 253 G HN 0.407 nan 8.290 nan 0.000 0.508 254 P HA -0.047 nan 4.420 nan 0.000 0.226 254 P C 1.161 178.359 177.300 -0.170 0.000 1.146 254 P CA 1.156 64.119 63.100 -0.229 0.000 0.773 254 P CB -0.014 31.708 31.700 0.038 0.000 0.772 255 W N -1.131 120.197 121.300 0.046 0.000 2.525 255 W HA 0.003 4.660 4.660 -0.005 0.000 0.259 255 W C 0.625 177.135 176.519 -0.014 0.000 1.253 255 W CA 0.666 58.033 57.345 0.037 0.000 1.262 255 W CB -1.473 28.028 29.460 0.069 0.000 1.122 255 W HN -0.118 nan 8.180 nan 0.000 0.607 256 D N -0.014 120.235 120.400 -0.252 0.000 2.379 256 D HA -0.013 4.624 4.640 -0.005 0.000 0.208 256 D C 1.875 178.037 176.300 -0.229 0.000 1.065 256 D CA 0.892 54.788 54.000 -0.174 0.000 0.848 256 D CB -0.090 40.550 40.800 -0.267 0.000 0.949 256 D HN 0.029 nan 8.370 nan 0.000 0.509 257 T N 0.592 114.999 114.554 -0.246 0.000 2.635 257 T HA -0.231 4.116 4.350 -0.005 0.000 0.267 257 T C 2.050 176.677 174.700 -0.122 0.000 1.040 257 T CA 1.808 63.778 62.100 -0.218 0.000 1.156 257 T CB -0.224 68.597 68.868 -0.078 0.000 0.863 257 T HN 0.218 nan 8.240 nan 0.000 0.430 258 A N 2.027 124.822 122.820 -0.042 0.000 1.883 258 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 258 A C 2.145 179.723 177.584 -0.009 0.000 1.186 258 A CA 1.961 53.995 52.037 -0.004 0.000 0.624 258 A CB -0.742 18.270 19.000 0.020 0.000 0.822 258 A HN 0.394 nan 8.150 nan 0.000 0.444 259 D N -0.132 120.259 120.400 -0.016 0.000 2.144 259 D HA -0.085 4.552 4.640 -0.005 0.000 0.200 259 D C 1.865 178.156 176.300 -0.015 0.000 0.978 259 D CA 1.005 55.001 54.000 -0.006 0.000 0.833 259 D CB -0.322 40.484 40.800 0.009 0.000 0.961 259 D HN 0.544 nan 8.370 nan 0.000 0.470 260 I N 1.140 121.676 120.570 -0.057 0.000 2.226 260 I HA -0.222 3.945 4.170 -0.005 0.000 0.245 260 I C 2.180 178.304 176.117 0.012 0.000 1.100 260 I CA 1.122 62.395 61.300 -0.045 0.000 1.374 260 I CB -0.194 37.657 38.000 -0.248 0.000 1.057 260 I HN -0.019 nan 8.210 nan 0.000 0.413 261 E N 0.746 120.958 120.200 0.021 0.000 2.150 261 E HA -0.246 4.101 4.350 -0.005 0.000 0.193 261 E C 2.103 178.738 176.600 0.057 0.000 0.985 261 E CA 0.813 57.274 56.400 0.103 0.000 0.814 261 E CB -0.094 29.680 29.700 0.124 0.000 0.752 261 E HN 0.389 nan 8.360 nan 0.000 0.466 262 K N 1.156 121.574 120.400 0.029 0.000 2.097 262 K HA -0.084 4.233 4.320 -0.005 0.000 0.206 262 K C 1.926 178.531 176.600 0.009 0.000 1.049 262 K CA 1.133 57.430 56.287 0.018 0.000 0.933 262 K CB -0.053 32.453 32.500 0.010 0.000 0.717 262 K HN 0.056 nan 8.250 nan 0.000 0.442 263 A N 1.144 123.966 122.820 0.004 0.000 2.239 263 A HA -0.004 4.313 4.320 -0.005 0.000 0.209 263 A C 0.111 177.688 177.584 -0.013 0.000 1.171 263 A CA 0.691 52.720 52.037 -0.014 0.000 0.768 263 A CB -0.309 18.672 19.000 -0.032 0.000 0.790 263 A HN 0.462 nan 8.150 nan 0.000 0.478 264 K N -0.798 119.611 120.400 0.016 0.000 3.071 264 K HA -0.135 4.182 4.320 -0.005 0.000 0.265 264 K C -0.634 175.978 176.600 0.020 0.000 1.060 264 K CA 0.547 56.849 56.287 0.023 0.000 0.767 264 K CB -1.515 30.987 32.500 0.004 0.000 1.241 264 K HN 0.409 nan 8.250 nan 0.000 0.486 265 I N 1.467 122.066 120.570 0.048 0.000 2.371 265 I HA 0.021 4.188 4.170 -0.005 0.000 0.290 265 I C 0.825 177.030 176.117 0.146 0.000 1.028 265 I CA -0.273 61.048 61.300 0.035 0.000 1.345 265 I CB 1.025 39.019 38.000 -0.011 0.000 1.407 265 I HN 0.066 nan 8.210 nan 0.000 0.501 266 D N 7.884 128.311 120.400 0.046 0.000 2.545 266 D HA 0.093 4.730 4.640 -0.005 0.000 0.227 266 D C -0.174 176.121 176.300 -0.009 0.000 1.150 266 D CA -0.221 53.778 54.000 -0.001 0.000 1.046 266 D CB -0.443 40.331 40.800 -0.044 0.000 1.098 266 D HN 0.262 nan 8.370 nan 0.000 0.502 267 F N 0.647 120.572 119.950 -0.042 0.000 2.378 267 F HA 0.800 5.324 4.527 -0.005 0.000 0.325 267 F C 0.450 176.095 175.800 -0.258 0.000 1.097 267 F CA -0.855 57.107 58.000 -0.064 0.000 1.079 267 F CB 1.122 40.231 39.000 0.181 0.000 1.240 267 F HN 0.091 nan 8.300 nan 0.000 0.519 268 G N 0.787 109.227 108.800 -0.600 0.000 2.658 268 G HA2 0.634 4.591 3.960 -0.005 0.000 0.292 268 G HA3 0.634 4.591 3.960 -0.005 0.000 0.292 268 G C -2.136 172.506 174.900 -0.430 0.000 1.320 268 G CA -1.087 43.518 45.100 -0.825 0.000 0.933 268 G HN 0.750 nan 8.290 nan 0.000 0.476 269 V N -0.294 119.546 119.914 -0.124 0.000 2.656 269 V HA 0.827 4.944 4.120 -0.005 0.000 0.307 269 V C -0.070 176.081 176.094 0.094 0.000 1.051 269 V CA -0.601 61.605 62.300 -0.157 0.000 0.893 269 V CB 1.750 33.378 31.823 -0.324 0.000 0.999 269 V HN 0.936 nan 8.190 nan 0.000 0.426 270 T N 4.931 119.518 114.554 0.055 0.000 2.894 270 T HA 0.596 4.943 4.350 -0.005 0.000 0.309 270 T C -2.962 171.725 174.700 -0.022 0.000 1.208 270 T CA -1.525 60.595 62.100 0.033 0.000 1.016 270 T CB 2.527 71.380 68.868 -0.024 0.000 1.192 270 T HN 0.420 nan 8.240 nan 0.000 0.491 271 P HA 0.213 nan 4.420 nan 0.000 0.271 271 P C -0.677 176.643 177.300 0.033 0.000 1.244 271 P CA -0.278 62.857 63.100 0.058 0.000 0.793 271 P CB 0.347 32.093 31.700 0.077 0.000 0.984 272 W N 2.257 123.517 121.300 -0.067 0.000 2.209 272 W HA 0.097 4.754 4.660 -0.005 0.000 0.344 272 W C -1.411 175.001 176.519 -0.178 0.000 1.285 272 W CA -0.464 56.789 57.345 -0.153 0.000 1.267 272 W CB -0.881 28.501 29.460 -0.131 0.000 1.167 272 W HN 0.354 nan 8.180 nan 0.000 0.574 273 P HA 0.114 nan 4.420 nan 0.000 0.276 273 P C -0.257 177.042 177.300 -0.003 0.000 1.261 273 P CA -0.266 62.797 63.100 -0.061 0.000 0.800 273 P CB 0.539 32.126 31.700 -0.189 0.000 1.066 274 T N -1.046 113.464 114.554 -0.074 0.000 2.860 274 T HA 0.349 4.696 4.350 -0.005 0.000 0.299 274 T C 0.819 175.506 174.700 -0.023 0.000 1.045 274 T CA -0.568 61.415 62.100 -0.195 0.000 1.071 274 T CB -0.022 68.647 68.868 -0.331 0.000 0.985 274 T HN 0.187 nan 8.240 nan 0.000 0.537 275 L N 1.881 123.004 121.223 -0.167 0.000 2.488 275 L HA 0.318 4.655 4.340 -0.005 0.000 0.249 275 L C -1.279 175.399 176.870 -0.320 0.000 1.151 275 L CA -2.536 52.145 54.840 -0.266 0.000 0.806 275 L CB 0.404 42.224 42.059 -0.398 0.000 1.261 275 L HN 0.413 nan 8.230 nan 0.000 0.484 276 P HA -0.134 nan 4.420 nan 0.000 0.219 276 P C 0.521 177.696 177.300 -0.209 0.000 1.146 276 P CA 1.309 64.173 63.100 -0.394 0.000 0.808 276 P CB -0.129 31.290 31.700 -0.468 0.000 0.779 277 N N -1.937 116.571 118.700 -0.320 0.000 2.461 277 N HA 0.050 4.787 4.740 -0.005 0.000 0.188 277 N C 1.172 176.521 175.510 -0.269 0.000 1.134 277 N CA 0.563 53.425 53.050 -0.314 0.000 0.878 277 N CB -0.467 37.684 38.487 -0.560 0.000 0.972 277 N HN 0.036 nan 8.380 nan 0.000 0.456 278 G N 0.552 109.206 108.800 -0.243 0.000 2.179 278 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.260 278 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.260 278 G C -0.112 174.617 174.900 -0.285 0.000 0.977 278 G CA 0.265 45.239 45.100 -0.209 0.000 0.641 278 G HN 0.433 nan 8.290 nan 0.000 0.533 279 K N 0.307 120.498 120.400 -0.349 0.000 2.090 279 K HA 0.497 4.814 4.320 -0.005 0.000 0.249 279 K C 0.138 176.483 176.600 -0.424 0.000 0.995 279 K CA -0.934 55.141 56.287 -0.352 0.000 0.914 279 K CB 0.704 33.002 32.500 -0.336 0.000 1.057 279 K HN 0.289 nan 8.250 nan 0.000 0.462 280 H N 0.349 119.198 119.070 -0.368 0.000 2.652 280 H HA 0.124 4.677 4.556 -0.005 0.000 0.349 280 H C -0.020 175.054 175.328 -0.424 0.000 1.099 280 H CA -0.160 55.593 56.048 -0.493 0.000 1.417 280 H CB 1.288 30.433 29.762 -1.030 0.000 1.457 280 H HN 0.681 nan 8.280 nan 0.000 0.568 281 A N 2.264 124.926 122.820 -0.263 0.000 2.386 281 A HA 0.222 4.538 4.320 -0.005 0.000 0.248 281 A C 0.578 177.956 177.584 -0.344 0.000 1.082 281 A CA -0.160 51.638 52.037 -0.399 0.000 0.789 281 A CB 0.016 18.670 19.000 -0.577 0.000 1.025 281 A HN 0.778 nan 8.150 nan 0.000 0.490 282 T N 0.693 115.005 114.554 -0.403 0.000 3.378 282 T HA 0.517 4.864 4.350 -0.005 0.000 0.359 282 T C -2.513 172.042 174.700 -0.242 0.000 1.815 282 T CA -1.668 60.290 62.100 -0.236 0.000 1.509 282 T CB 0.382 69.138 68.868 -0.188 0.000 1.049 282 T HN 0.490 nan 8.240 nan 0.000 0.705 283 P HA 0.213 nan 4.420 nan 0.000 0.270 283 P C -0.305 177.021 177.300 0.044 0.000 1.223 283 P CA -0.532 62.519 63.100 -0.082 0.000 0.785 283 P CB 0.617 32.391 31.700 0.123 0.000 0.923 284 F N 0.590 120.574 119.950 0.056 0.000 2.450 284 F HA 0.172 4.695 4.527 -0.005 0.000 0.339 284 F C 1.033 176.919 175.800 0.143 0.000 1.146 284 F CA 0.026 58.061 58.000 0.059 0.000 1.267 284 F CB 0.003 38.969 39.000 -0.058 0.000 1.178 284 F HN 0.113 nan 8.300 nan 0.000 0.585 285 L N 2.277 123.765 121.223 0.442 0.000 2.282 285 L HA 0.736 5.073 4.340 -0.005 0.000 0.288 285 L C -0.193 176.934 176.870 0.429 0.000 1.033 285 L CA -0.077 54.988 54.840 0.375 0.000 0.807 285 L CB 0.839 43.061 42.059 0.273 0.000 1.209 285 L HN 0.545 nan 8.230 nan 0.000 0.423 286 G N 4.430 113.495 108.800 0.443 0.000 2.452 286 G HA2 0.617 4.573 3.960 -0.005 0.000 0.324 286 G HA3 0.617 4.573 3.960 -0.005 0.000 0.324 286 G C -1.630 173.492 174.900 0.370 0.000 1.214 286 G CA -0.525 44.834 45.100 0.431 0.000 0.947 286 G HN 0.511 nan 8.290 nan 0.000 0.478 287 V N 3.748 123.930 119.914 0.447 0.000 2.409 287 V HA 0.324 4.441 4.120 -0.005 0.000 0.291 287 V C -0.239 175.945 176.094 0.151 0.000 1.020 287 V CA -0.939 61.483 62.300 0.203 0.000 0.848 287 V CB 1.420 33.238 31.823 -0.009 0.000 0.990 287 V HN 0.544 nan 8.190 nan 0.000 0.430 288 I N 4.884 125.502 120.570 0.080 0.000 2.441 288 I HA 0.427 4.594 4.170 -0.005 0.000 0.287 288 I C 0.721 176.811 176.117 -0.045 0.000 1.049 288 I CA 0.441 61.729 61.300 -0.020 0.000 1.381 288 I CB 1.463 39.440 38.000 -0.039 0.000 1.409 288 I HN 0.837 nan 8.210 nan 0.000 0.523 289 T N 2.616 117.128 114.554 -0.071 0.000 2.907 289 T HA 0.908 5.255 4.350 -0.005 0.000 0.290 289 T C -0.656 174.004 174.700 -0.066 0.000 1.066 289 T CA -0.850 61.244 62.100 -0.011 0.000 1.012 289 T CB 2.402 71.336 68.868 0.109 0.000 1.184 289 T HN 0.721 nan 8.240 nan 0.000 0.522 290 A N 1.402 124.253 122.820 0.051 0.000 2.393 290 A HA 0.907 5.224 4.320 -0.005 0.000 0.306 290 A C -0.939 176.762 177.584 0.196 0.000 1.050 290 A CA -1.006 51.043 52.037 0.021 0.000 0.724 290 A CB 0.814 19.877 19.000 0.103 0.000 1.248 290 A HN 1.334 nan 8.150 nan 0.000 0.424 291 F N -0.105 119.810 119.950 -0.058 0.000 2.789 291 F HA 0.832 5.356 4.527 -0.005 0.000 0.319 291 F C -1.390 174.162 175.800 -0.413 0.000 1.168 291 F CA -1.320 56.604 58.000 -0.128 0.000 0.934 291 F CB 0.993 40.003 39.000 0.017 0.000 1.375 291 F HN 0.370 nan 8.300 nan 0.000 0.480 292 V N 1.796 121.579 119.914 -0.219 0.000 2.604 292 V HA 0.355 4.471 4.120 -0.005 0.000 0.305 292 V C -0.563 175.544 176.094 0.021 0.000 1.043 292 V CA -0.895 61.164 62.300 -0.401 0.000 0.888 292 V CB 1.506 32.726 31.823 -1.004 0.000 0.995 292 V HN 0.807 nan 8.190 nan 0.000 0.429 293 N N 2.836 121.523 118.700 -0.021 0.000 2.483 293 N HA 0.023 4.760 4.740 -0.005 0.000 0.264 293 N C 0.896 176.456 175.510 0.083 0.000 1.197 293 N CA 0.052 53.173 53.050 0.118 0.000 0.927 293 N CB 1.201 39.711 38.487 0.039 0.000 1.065 293 N HN 0.676 nan 8.380 nan 0.000 0.461 294 K N 3.021 123.501 120.400 0.133 0.000 2.211 294 K HA -0.188 4.129 4.320 -0.005 0.000 0.204 294 K C 1.209 177.846 176.600 0.062 0.000 1.047 294 K CA 1.728 58.083 56.287 0.113 0.000 0.935 294 K CB 0.033 32.603 32.500 0.118 0.000 0.728 294 K HN 0.804 nan 8.250 nan 0.000 0.452 295 E N -0.878 119.338 120.200 0.027 0.000 2.479 295 E HA 0.043 4.390 4.350 -0.005 0.000 0.193 295 E C 0.061 176.651 176.600 -0.015 0.000 1.049 295 E CA -0.133 56.266 56.400 -0.001 0.000 0.870 295 E CB 0.144 29.827 29.700 -0.029 0.000 0.944 295 E HN 0.058 nan 8.360 nan 0.000 0.492 296 S N 0.638 116.324 115.700 -0.023 0.000 2.560 296 S HA 0.020 4.487 4.470 -0.005 0.000 0.284 296 S C 0.928 175.520 174.600 -0.013 0.000 1.327 296 S CA -0.496 57.679 58.200 -0.043 0.000 1.055 296 S CB 0.676 63.828 63.200 -0.081 0.000 0.868 296 S HN 0.137 nan 8.310 nan 0.000 0.506 297 K N 2.139 122.533 120.400 -0.010 0.000 2.365 297 K HA 0.027 4.344 4.320 -0.005 0.000 0.197 297 K C 0.999 177.614 176.600 0.026 0.000 1.042 297 K CA 0.653 56.946 56.287 0.010 0.000 0.987 297 K CB -0.267 32.238 32.500 0.009 0.000 0.779 297 K HN 0.797 nan 8.250 nan 0.000 0.484 298 T N -1.807 112.759 114.554 0.019 0.000 3.514 298 T HA 0.290 4.637 4.350 -0.005 0.000 0.259 298 T C 0.735 175.456 174.700 0.035 0.000 1.466 298 T CA -0.571 61.556 62.100 0.045 0.000 1.562 298 T CB 0.723 69.627 68.868 0.060 0.000 0.924 298 T HN -0.051 nan 8.240 nan 0.000 0.678 299 Q N 0.851 120.680 119.800 0.049 0.000 2.167 299 Q HA 0.006 4.343 4.340 -0.005 0.000 0.202 299 Q C 2.517 178.617 176.000 0.167 0.000 0.970 299 Q CA 1.421 57.252 55.803 0.046 0.000 0.855 299 Q CB -0.222 28.594 28.738 0.129 0.000 0.911 299 Q HN 0.832 nan 8.270 nan 0.000 0.438 300 A N 1.273 124.216 122.820 0.206 0.000 1.877 300 A HA -0.113 4.204 4.320 -0.005 0.000 0.216 300 A C 2.314 180.046 177.584 0.247 0.000 1.186 300 A CA 1.589 53.780 52.037 0.257 0.000 0.620 300 A CB -0.773 18.343 19.000 0.192 0.000 0.822 300 A HN 0.388 nan 8.150 nan 0.000 0.443 301 A N -0.080 122.863 122.820 0.205 0.000 1.930 301 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 301 A C 1.738 179.388 177.584 0.111 0.000 1.175 301 A CA 1.785 53.983 52.037 0.269 0.000 0.627 301 A CB -0.545 18.638 19.000 0.304 0.000 0.815 301 A HN 0.462 nan 8.150 nan 0.000 0.443 302 D N -0.876 119.499 120.400 -0.042 0.000 2.104 302 D HA -0.185 4.452 4.640 -0.005 0.000 0.194 302 D C 1.670 177.795 176.300 -0.291 0.000 0.994 302 D CA 1.157 54.991 54.000 -0.277 0.000 0.830 302 D CB -0.450 40.115 40.800 -0.392 0.000 0.959 302 D HN 0.763 nan 8.370 nan 0.000 0.452 303 W N 1.010 122.300 121.300 -0.017 0.000 2.402 303 W HA -0.097 4.560 4.660 -0.005 0.000 0.286 303 W C 2.846 179.367 176.519 0.003 0.000 1.221 303 W CA 0.820 58.167 57.345 0.003 0.000 1.257 303 W CB -0.290 29.195 29.460 0.042 0.000 1.120 303 W HN -0.101 nan 8.180 nan 0.000 0.551 304 S N 0.529 116.376 115.700 0.244 0.000 2.368 304 S HA -0.199 4.268 4.470 -0.005 0.000 0.225 304 S C 1.890 176.494 174.600 0.007 0.000 1.030 304 S CA 1.486 59.842 58.200 0.261 0.000 0.999 304 S CB -0.505 62.965 63.200 0.450 0.000 0.844 304 S HN 0.179 nan 8.310 nan 0.000 0.459 305 L N 1.727 122.643 121.223 -0.511 0.000 2.046 305 L HA 0.050 4.387 4.340 -0.005 0.000 0.208 305 L C 2.295 178.904 176.870 -0.435 0.000 1.077 305 L CA 1.620 55.782 54.840 -1.130 0.000 0.747 305 L CB -0.889 40.281 42.059 -1.481 0.000 0.896 305 L HN 0.222 nan 8.230 nan 0.000 0.432 306 V N -0.283 119.509 119.914 -0.203 0.000 2.343 306 V HA -0.335 3.781 4.120 -0.005 0.000 0.247 306 V C 2.604 178.775 176.094 0.127 0.000 1.051 306 V CA 2.065 64.371 62.300 0.010 0.000 1.036 306 V CB -0.632 31.259 31.823 0.112 0.000 0.654 306 V HN 0.575 nan 8.190 nan 0.000 0.451 307 Q N -0.375 119.517 119.800 0.153 0.000 2.084 307 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 307 Q C 2.416 178.501 176.000 0.142 0.000 0.978 307 Q CA 1.795 57.704 55.803 0.177 0.000 0.844 307 Q CB -0.404 28.448 28.738 0.190 0.000 0.898 307 Q HN 0.688 nan 8.270 nan 0.000 0.426 308 A N 0.799 123.674 122.820 0.092 0.000 1.933 308 A HA -0.128 4.188 4.320 -0.005 0.000 0.218 308 A C 1.969 179.600 177.584 0.079 0.000 1.175 308 A CA 1.036 53.133 52.037 0.100 0.000 0.628 308 A CB -0.527 18.541 19.000 0.114 0.000 0.814 308 A HN 0.296 nan 8.150 nan 0.000 0.444 309 L N -0.176 121.087 121.223 0.067 0.000 2.478 309 L HA -0.033 4.304 4.340 -0.005 0.000 0.223 309 L C 1.795 178.886 176.870 0.369 0.000 1.140 309 L CA 1.412 56.339 54.840 0.145 0.000 0.842 309 L CB -0.238 41.863 42.059 0.071 0.000 0.953 309 L HN 0.620 nan 8.230 nan 0.000 0.452 310 T N -4.824 109.911 114.554 0.301 0.000 3.200 310 T HA 0.158 4.505 4.350 -0.005 0.000 0.284 310 T C 0.683 175.521 174.700 0.230 0.000 1.009 310 T CA -0.127 62.179 62.100 0.344 0.000 0.907 310 T CB 0.017 69.083 68.868 0.330 0.000 1.120 310 T HN 0.176 nan 8.240 nan 0.000 0.534 311 S N 0.747 116.536 115.700 0.149 0.000 2.617 311 S HA 0.651 5.118 4.470 -0.005 0.000 0.259 311 S C 1.914 176.544 174.600 0.051 0.000 1.301 311 S CA -0.212 58.044 58.200 0.095 0.000 0.984 311 S CB 0.729 63.971 63.200 0.070 0.000 0.954 311 S HN 0.450 nan 8.310 nan 0.000 0.572 312 A N 0.396 123.231 122.820 0.024 0.000 1.908 312 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 312 A C 2.339 179.906 177.584 -0.029 0.000 1.181 312 A CA 1.892 53.925 52.037 -0.008 0.000 0.627 312 A CB -1.325 17.661 19.000 -0.023 0.000 0.818 312 A HN 0.974 nan 8.150 nan 0.000 0.445 313 Q N -0.587 119.197 119.800 -0.028 0.000 2.124 313 Q HA -0.104 4.233 4.340 -0.005 0.000 0.202 313 Q C 2.129 178.057 176.000 -0.121 0.000 0.977 313 Q CA 1.616 57.390 55.803 -0.048 0.000 0.850 313 Q CB -0.358 28.366 28.738 -0.023 0.000 0.901 313 Q HN 0.600 nan 8.270 nan 0.000 0.429 314 A N 0.591 123.313 122.820 -0.162 0.000 1.877 314 A HA -0.231 4.086 4.320 -0.005 0.000 0.216 314 A C 1.951 179.105 177.584 -0.717 0.000 1.186 314 A CA 1.612 53.388 52.037 -0.435 0.000 0.620 314 A CB -0.565 18.276 19.000 -0.267 0.000 0.822 314 A HN 0.545 nan 8.150 nan 0.000 0.443 315 Q N -0.764 118.882 119.800 -0.258 0.000 2.170 315 Q HA -0.218 4.119 4.340 -0.005 0.000 0.203 315 Q C 2.255 178.264 176.000 0.014 0.000 0.976 315 Q CA 1.546 57.334 55.803 -0.026 0.000 0.858 315 Q CB -0.176 28.630 28.738 0.114 0.000 0.907 315 Q HN 0.775 nan 8.270 nan 0.000 0.433 316 Q N 0.042 119.821 119.800 -0.035 0.000 2.084 316 Q HA -0.137 4.199 4.340 -0.005 0.000 0.202 316 Q C 2.044 178.092 176.000 0.079 0.000 0.978 316 Q CA 1.344 57.171 55.803 0.039 0.000 0.844 316 Q CB -0.029 28.709 28.738 -0.000 0.000 0.898 316 Q HN 0.426 nan 8.270 nan 0.000 0.426 317 M N -0.858 118.706 119.600 -0.060 0.000 2.086 317 M HA -0.184 4.293 4.480 -0.005 0.000 0.261 317 M C 1.751 178.116 176.300 0.108 0.000 1.067 317 M CA 1.671 56.952 55.300 -0.031 0.000 1.116 317 M CB -0.401 32.112 32.600 -0.145 0.000 1.348 317 M HN 0.276 nan 8.290 nan 0.000 0.407 318 Y N -1.121 119.272 120.300 0.155 0.000 2.224 318 Y HA -0.276 4.271 4.550 -0.005 0.000 0.289 318 Y C 2.399 178.401 175.900 0.169 0.000 1.146 318 Y CA 0.739 58.940 58.100 0.168 0.000 1.182 318 Y CB -0.422 38.170 38.460 0.220 0.000 0.983 318 Y HN 0.158 nan 8.280 nan 0.000 0.524 319 F N 1.206 121.286 119.950 0.217 0.000 2.146 319 F HA -0.136 4.389 4.527 -0.005 0.000 0.298 319 F C 2.625 178.497 175.800 0.120 0.000 1.096 319 F CA 1.334 59.422 58.000 0.147 0.000 1.275 319 F CB -0.397 38.653 39.000 0.084 0.000 1.008 319 F HN -0.201 nan 8.300 nan 0.000 0.480 320 R N 0.294 120.852 120.500 0.096 0.000 2.091 320 R HA -0.178 4.159 4.340 -0.005 0.000 0.238 320 R C 1.216 177.482 176.300 -0.057 0.000 1.136 320 R CA 2.191 58.292 56.100 0.002 0.000 0.959 320 R CB -0.523 29.832 30.300 0.092 0.000 0.856 320 R HN 0.289 nan 8.270 nan 0.000 0.437 321 D N -1.295 119.115 120.400 0.018 0.000 2.350 321 D HA -0.000 4.637 4.640 -0.005 0.000 0.213 321 D C 0.949 177.262 176.300 0.021 0.000 1.031 321 D CA 0.943 54.963 54.000 0.033 0.000 0.861 321 D CB 0.960 41.813 40.800 0.088 0.000 0.926 321 D HN 0.363 nan 8.370 nan 0.000 0.520 322 S N -1.245 114.448 115.700 -0.012 0.000 2.760 322 S HA -0.017 4.450 4.470 -0.005 0.000 0.263 322 S C 0.533 175.106 174.600 -0.046 0.000 1.007 322 S CA -0.327 57.876 58.200 0.005 0.000 1.358 322 S CB 0.779 64.027 63.200 0.080 0.000 1.228 322 S HN -0.129 nan 8.310 nan 0.000 0.684 323 Q N 0.011 119.667 119.800 -0.240 0.000 2.460 323 Q HA -0.192 4.144 4.340 -0.005 0.000 0.248 323 Q C -0.107 175.962 176.000 0.115 0.000 0.847 323 Q CA 1.200 56.787 55.803 -0.360 0.000 1.214 323 Q CB -2.019 26.652 28.738 -0.113 0.000 1.523 323 Q HN 0.837 nan 8.270 nan 0.000 0.602 324 Q N 0.851 120.770 119.800 0.199 0.000 2.289 324 Q HA 0.210 4.547 4.340 -0.005 0.000 0.273 324 Q C 0.039 176.276 176.000 0.394 0.000 1.029 324 Q CA 0.114 56.087 55.803 0.282 0.000 0.896 324 Q CB 0.456 29.362 28.738 0.280 0.000 1.182 324 Q HN 0.160 nan 8.270 nan 0.000 0.385 325 I N 7.631 128.351 120.570 0.249 0.000 2.533 325 I HA 0.167 4.334 4.170 -0.005 0.000 0.284 325 I C -1.996 174.170 176.117 0.081 0.000 1.109 325 I CA -2.429 58.938 61.300 0.112 0.000 1.412 325 I CB 0.303 38.153 38.000 -0.250 0.000 1.396 325 I HN 0.575 nan 8.210 nan 0.000 0.543 326 P HA 0.071 nan 4.420 nan 0.000 0.268 326 P C 0.324 177.682 177.300 0.096 0.000 1.205 326 P CA 0.014 63.167 63.100 0.089 0.000 0.771 326 P CB 0.821 32.519 31.700 -0.004 0.000 0.858 327 A N 3.975 126.903 122.820 0.180 0.000 2.016 327 A HA 0.007 4.324 4.320 -0.005 0.000 0.217 327 A C 0.928 178.666 177.584 0.256 0.000 1.162 327 A CA 0.712 52.905 52.037 0.260 0.000 0.662 327 A CB -0.793 18.411 19.000 0.340 0.000 0.812 327 A HN 0.489 nan 8.150 nan 0.000 0.450 328 L N 0.996 122.281 121.223 0.104 0.000 2.410 328 L HA 0.102 4.439 4.340 -0.005 0.000 0.273 328 L C 1.138 177.959 176.870 -0.081 0.000 1.144 328 L CA -0.433 54.331 54.840 -0.127 0.000 0.863 328 L CB 0.886 42.857 42.059 -0.146 0.000 1.140 328 L HN 0.356 nan 8.230 nan 0.000 0.463 329 L N 2.059 123.225 121.223 -0.095 0.000 2.083 329 L HA -0.216 4.121 4.340 -0.005 0.000 0.209 329 L C 2.620 179.446 176.870 -0.073 0.000 1.083 329 L CA 1.463 56.281 54.840 -0.036 0.000 0.752 329 L CB -0.476 41.574 42.059 -0.015 0.000 0.899 329 L HN 0.915 nan 8.230 nan 0.000 0.433 330 S N -0.628 115.011 115.700 -0.102 0.000 2.399 330 S HA -0.123 4.343 4.470 -0.005 0.000 0.231 330 S C 1.829 176.359 174.600 -0.117 0.000 1.022 330 S CA 1.224 59.366 58.200 -0.097 0.000 0.983 330 S CB -0.702 62.443 63.200 -0.092 0.000 0.803 330 S HN 0.211 nan 8.310 nan 0.000 0.480 331 V N 1.768 121.604 119.914 -0.129 0.000 2.591 331 V HA -0.069 4.048 4.120 -0.005 0.000 0.249 331 V C 2.780 178.708 176.094 -0.277 0.000 1.053 331 V CA 1.499 63.699 62.300 -0.167 0.000 1.068 331 V CB -0.949 30.800 31.823 -0.124 0.000 0.689 331 V HN 0.493 nan 8.190 nan 0.000 0.462 332 Q N 0.029 119.675 119.800 -0.257 0.000 2.170 332 Q HA -0.140 4.197 4.340 -0.005 0.000 0.203 332 Q C 2.329 178.043 176.000 -0.477 0.000 0.976 332 Q CA 1.233 56.782 55.803 -0.423 0.000 0.858 332 Q CB -0.136 28.510 28.738 -0.152 0.000 0.907 332 Q HN 0.585 nan 8.270 nan 0.000 0.433 333 R N 0.834 121.183 120.500 -0.252 0.000 2.276 333 R HA 0.024 4.361 4.340 -0.005 0.000 0.203 333 R C 0.934 177.122 176.300 -0.187 0.000 1.017 333 R CA 0.241 56.232 56.100 -0.181 0.000 1.010 333 R CB 0.044 30.290 30.300 -0.090 0.000 0.900 333 R HN 0.133 nan 8.270 nan 0.000 0.469 334 S N 0.492 116.054 115.700 -0.229 0.000 2.568 334 S HA -0.038 4.429 4.470 -0.005 0.000 0.282 334 S C 1.475 175.964 174.600 -0.186 0.000 1.338 334 S CA -0.092 57.999 58.200 -0.182 0.000 1.045 334 S CB 1.612 64.699 63.200 -0.189 0.000 0.873 334 S HN 0.272 nan 8.310 nan 0.000 0.516 335 S N 2.963 118.598 115.700 -0.107 0.000 2.370 335 S HA -0.170 4.297 4.470 -0.005 0.000 0.226 335 S C 2.061 176.622 174.600 -0.065 0.000 1.033 335 S CA 0.935 59.093 58.200 -0.070 0.000 1.011 335 S CB -1.364 61.818 63.200 -0.029 0.000 0.852 335 S HN 1.212 nan 8.310 nan 0.000 0.457 336 A N 1.461 124.246 122.820 -0.059 0.000 1.883 336 A HA 0.011 4.328 4.320 -0.005 0.000 0.217 336 A C 2.470 180.028 177.584 -0.043 0.000 1.186 336 A CA 1.926 53.974 52.037 0.018 0.000 0.624 336 A CB -1.186 17.863 19.000 0.082 0.000 0.822 336 A HN 0.499 nan 8.150 nan 0.000 0.444 337 V N -0.233 119.443 119.914 -0.395 0.000 2.323 337 V HA -0.219 3.898 4.120 -0.005 0.000 0.244 337 V C 2.678 178.508 176.094 -0.440 0.000 1.041 337 V CA 1.851 63.694 62.300 -0.761 0.000 1.025 337 V CB -0.771 30.390 31.823 -1.104 0.000 0.656 337 V HN 0.530 nan 8.190 nan 0.000 0.451 338 Q N 0.666 120.229 119.800 -0.395 0.000 2.152 338 Q HA -0.183 4.154 4.340 -0.005 0.000 0.206 338 Q C 2.442 178.521 176.000 0.132 0.000 0.985 338 Q CA 2.114 57.845 55.803 -0.120 0.000 0.863 338 Q CB -0.551 28.149 28.738 -0.064 0.000 0.904 338 Q HN 0.804 nan 8.270 nan 0.000 0.422 339 S N -0.270 115.479 115.700 0.081 0.000 2.593 339 S HA 0.036 4.503 4.470 -0.005 0.000 0.217 339 S C 0.924 175.623 174.600 0.166 0.000 0.966 339 S CA 0.046 58.318 58.200 0.120 0.000 0.914 339 S CB -0.070 63.177 63.200 0.079 0.000 0.776 339 S HN 0.250 nan 8.310 nan 0.000 0.523 340 S N 1.600 117.448 115.700 0.246 0.000 2.584 340 S HA 0.427 4.894 4.470 -0.005 0.000 0.273 340 S C -2.021 172.733 174.600 0.257 0.000 1.311 340 S CA -1.132 57.242 58.200 0.291 0.000 1.034 340 S CB 1.024 64.535 63.200 0.518 0.000 0.939 340 S HN 0.010 nan 8.310 nan 0.000 0.513 341 P HA -0.029 nan 4.420 nan 0.000 0.217 341 P C 1.387 178.777 177.300 0.149 0.000 1.150 341 P CA 1.172 64.336 63.100 0.107 0.000 0.832 341 P CB -0.171 31.527 31.700 -0.004 0.000 0.787 342 T N -0.943 113.742 114.554 0.218 0.000 2.746 342 T HA -0.155 4.192 4.350 -0.005 0.000 0.267 342 T C 1.442 176.333 174.700 0.318 0.000 1.039 342 T CA 1.067 63.314 62.100 0.245 0.000 1.142 342 T CB -0.969 68.080 68.868 0.301 0.000 0.866 342 T HN 0.033 nan 8.240 nan 0.000 0.444 343 F N 2.018 122.115 119.950 0.246 0.000 2.186 343 F HA 0.089 4.613 4.527 -0.005 0.000 0.299 343 F C 2.240 178.194 175.800 0.258 0.000 1.090 343 F CA 1.009 59.154 58.000 0.241 0.000 1.307 343 F CB -0.181 38.908 39.000 0.149 0.000 1.019 343 F HN -0.041 nan 8.300 nan 0.000 0.489 344 K N 0.328 120.826 120.400 0.164 0.000 2.032 344 K HA -0.183 4.134 4.320 -0.005 0.000 0.209 344 K C 2.236 178.830 176.600 -0.010 0.000 1.048 344 K CA 1.403 57.718 56.287 0.046 0.000 0.927 344 K CB -0.455 32.107 32.500 0.103 0.000 0.712 344 K HN 0.290 nan 8.250 nan 0.000 0.441 345 A N 0.658 123.507 122.820 0.049 0.000 1.898 345 A HA -0.147 4.170 4.320 -0.005 0.000 0.216 345 A C 1.995 179.609 177.584 0.050 0.000 1.181 345 A CA 1.320 53.385 52.037 0.046 0.000 0.620 345 A CB -0.791 18.238 19.000 0.048 0.000 0.819 345 A HN 0.546 nan 8.150 nan 0.000 0.442 346 F N 0.172 120.074 119.950 -0.079 0.000 2.075 346 F HA -0.149 4.375 4.527 -0.005 0.000 0.297 346 F C 2.222 177.906 175.800 -0.195 0.000 1.113 346 F CA 2.111 60.060 58.000 -0.086 0.000 1.218 346 F CB -0.462 38.499 39.000 -0.065 0.000 0.984 346 F HN 0.047 nan 8.300 nan 0.000 0.472 347 V N 0.581 120.250 119.914 -0.409 0.000 2.626 347 V HA -0.229 3.888 4.120 -0.005 0.000 0.252 347 V C 1.931 177.843 176.094 -0.304 0.000 1.067 347 V CA 2.326 64.329 62.300 -0.494 0.000 1.081 347 V CB -0.460 31.001 31.823 -0.603 0.000 0.686 347 V HN 0.489 nan 8.190 nan 0.000 0.468 348 E N -1.062 119.023 120.200 -0.191 0.000 2.230 348 E HA -0.134 4.213 4.350 -0.005 0.000 0.192 348 E C 2.035 178.610 176.600 -0.043 0.000 0.987 348 E CA 0.736 57.082 56.400 -0.089 0.000 0.841 348 E CB 0.053 29.738 29.700 -0.026 0.000 0.783 348 E HN 0.674 nan 8.360 nan 0.000 0.481 349 Q N 0.031 119.785 119.800 -0.077 0.000 2.396 349 Q HA 0.031 4.368 4.340 -0.005 0.000 0.209 349 Q C 2.001 177.948 176.000 -0.088 0.000 0.906 349 Q CA -0.114 55.708 55.803 0.032 0.000 0.927 349 Q CB 0.226 29.002 28.738 0.063 0.000 1.069 349 Q HN 0.137 nan 8.270 nan 0.000 0.523 350 L N 2.358 123.371 121.223 -0.350 0.000 2.034 350 L HA -0.270 4.067 4.340 -0.005 0.000 0.217 350 L C 2.359 179.072 176.870 -0.262 0.000 1.077 350 L CA 2.104 56.691 54.840 -0.421 0.000 0.769 350 L CB -0.353 41.327 42.059 -0.632 0.000 0.890 350 L HN 0.194 nan 8.230 nan 0.000 0.435 351 R N -2.412 117.884 120.500 -0.340 0.000 2.237 351 R HA -0.164 4.173 4.340 -0.005 0.000 0.219 351 R C 1.631 177.686 176.300 -0.408 0.000 1.080 351 R CA 1.683 57.548 56.100 -0.392 0.000 0.995 351 R CB -0.796 29.197 30.300 -0.511 0.000 0.875 351 R HN 0.467 nan 8.270 nan 0.000 0.462 352 Y N 0.954 121.175 120.300 -0.131 0.000 2.478 352 Y HA 0.357 4.904 4.550 -0.005 0.000 0.261 352 Y C 1.311 177.174 175.900 -0.062 0.000 1.127 352 Y CA -0.224 57.813 58.100 -0.106 0.000 1.288 352 Y CB 0.363 38.741 38.460 -0.136 0.000 1.084 352 Y HN 0.119 nan 8.280 nan 0.000 0.530 353 A N 0.952 123.815 122.820 0.073 0.000 2.425 353 A HA 0.438 4.755 4.320 -0.005 0.000 0.249 353 A C -0.354 177.302 177.584 0.121 0.000 1.084 353 A CA -0.216 51.878 52.037 0.095 0.000 0.781 353 A CB 0.149 19.200 19.000 0.084 0.000 1.019 353 A HN 0.021 nan 8.150 nan 0.000 0.490 354 V N 4.790 124.820 119.914 0.193 0.000 2.384 354 V HA 0.311 4.428 4.120 -0.005 0.000 0.287 354 V C -2.328 173.975 176.094 0.348 0.000 1.020 354 V CA -1.610 60.835 62.300 0.240 0.000 0.850 354 V CB 1.492 33.486 31.823 0.284 0.000 0.987 354 V HN 0.763 nan 8.190 nan 0.000 0.436 355 P HA 0.158 nan 4.420 nan 0.000 0.268 355 P C 0.022 177.487 177.300 0.275 0.000 1.204 355 P CA 0.039 63.295 63.100 0.260 0.000 0.768 355 P CB 0.381 32.163 31.700 0.136 0.000 0.842 356 M N 5.335 125.071 119.600 0.226 0.000 2.248 356 M HA 0.109 4.586 4.480 -0.005 0.000 0.345 356 M C -1.994 174.305 176.300 -0.002 0.000 1.243 356 M CA -1.099 54.091 55.300 -0.184 0.000 1.090 356 M CB -0.156 32.194 32.600 -0.418 0.000 1.683 356 M HN 0.153 nan 8.290 nan 0.000 0.450 357 P HA 0.050 nan 4.420 nan 0.000 0.271 357 P C -0.396 176.874 177.300 -0.050 0.000 1.218 357 P CA -0.011 63.099 63.100 0.016 0.000 0.780 357 P CB 0.427 32.204 31.700 0.128 0.000 0.901 358 N N 2.381 121.070 118.700 -0.018 0.000 2.184 358 N HA 0.038 4.775 4.740 -0.005 0.000 0.206 358 N C 0.348 175.784 175.510 -0.123 0.000 1.151 358 N CA -0.155 52.853 53.050 -0.071 0.000 0.878 358 N CB -0.659 37.847 38.487 0.031 0.000 1.014 358 N HN 0.361 nan 8.380 nan 0.000 0.512 359 I N -2.386 118.105 120.570 -0.132 0.000 2.836 359 I HA 0.285 4.452 4.170 -0.005 0.000 0.285 359 I C -1.521 174.488 176.117 -0.180 0.000 1.174 359 I CA -1.659 59.532 61.300 -0.181 0.000 1.405 359 I CB 0.416 38.255 38.000 -0.268 0.000 1.385 359 I HN -0.307 nan 8.210 nan 0.000 0.594 360 P HA -0.212 nan 4.420 nan 0.000 0.217 360 P C 1.208 178.442 177.300 -0.110 0.000 1.151 360 P CA 1.632 64.647 63.100 -0.140 0.000 0.849 360 P CB 0.031 31.658 31.700 -0.121 0.000 0.787 361 Q N -1.974 117.739 119.800 -0.144 0.000 2.297 361 Q HA -0.151 4.186 4.340 -0.005 0.000 0.208 361 Q C 2.037 178.060 176.000 0.038 0.000 0.981 361 Q CA 1.162 56.918 55.803 -0.079 0.000 0.876 361 Q CB -0.804 27.814 28.738 -0.200 0.000 0.921 361 Q HN 0.191 nan 8.270 nan 0.000 0.446 362 M N 0.159 119.757 119.600 -0.005 0.000 2.213 362 M HA -0.172 4.305 4.480 -0.005 0.000 0.263 362 M C 1.347 177.463 176.300 -0.306 0.000 1.062 362 M CA 1.581 56.803 55.300 -0.131 0.000 1.105 362 M CB 0.031 32.499 32.600 -0.220 0.000 1.385 362 M HN 0.046 nan 8.290 nan 0.000 0.417 363 Q N -0.448 119.312 119.800 -0.067 0.000 2.224 363 Q HA 0.031 4.368 4.340 -0.005 0.000 0.203 363 Q C 2.149 178.204 176.000 0.092 0.000 0.970 363 Q CA 1.567 57.437 55.803 0.111 0.000 0.865 363 Q CB -0.860 27.943 28.738 0.108 0.000 0.922 363 Q HN 0.669 nan 8.270 nan 0.000 0.445 364 A N 0.231 123.067 122.820 0.026 0.000 1.968 364 A HA -0.068 4.249 4.320 -0.005 0.000 0.217 364 A C 2.389 179.990 177.584 0.029 0.000 1.169 364 A CA 1.042 53.104 52.037 0.042 0.000 0.638 364 A CB -0.345 18.673 19.000 0.030 0.000 0.812 364 A HN 0.193 nan 8.150 nan 0.000 0.446 365 V N -1.849 118.015 119.914 -0.083 0.000 2.323 365 V HA -0.276 3.841 4.120 -0.005 0.000 0.244 365 V C 2.259 178.411 176.094 0.097 0.000 1.041 365 V CA 1.676 63.888 62.300 -0.148 0.000 1.025 365 V CB -1.136 30.407 31.823 -0.466 0.000 0.656 365 V HN 0.821 nan 8.190 nan 0.000 0.451 366 W N -0.060 121.297 121.300 0.095 0.000 2.363 366 W HA -0.184 4.473 4.660 -0.005 0.000 0.296 366 W C 2.578 179.162 176.519 0.108 0.000 1.212 366 W CA 0.674 58.080 57.345 0.101 0.000 1.260 366 W CB -0.277 29.212 29.460 0.048 0.000 1.131 366 W HN 0.224 nan 8.180 nan 0.000 0.530 367 Q N -0.359 119.634 119.800 0.322 0.000 2.436 367 Q HA -0.009 4.328 4.340 -0.005 0.000 0.209 367 Q C 2.072 178.185 176.000 0.188 0.000 0.965 367 Q CA 1.058 56.989 55.803 0.214 0.000 0.910 367 Q CB -0.043 28.791 28.738 0.160 0.000 0.980 367 Q HN 0.291 nan 8.270 nan 0.000 0.491 368 A N 0.562 123.526 122.820 0.241 0.000 2.288 368 A HA 0.058 4.375 4.320 -0.005 0.000 0.216 368 A C 1.845 179.619 177.584 0.316 0.000 1.199 368 A CA -0.206 51.993 52.037 0.270 0.000 0.891 368 A CB -0.228 18.940 19.000 0.280 0.000 0.923 368 A HN 0.433 nan 8.150 nan 0.000 0.500 369 M N 0.403 120.199 119.600 0.326 0.000 2.706 369 M HA -0.071 4.406 4.480 -0.005 0.000 0.251 369 M C 1.582 177.801 176.300 -0.135 0.000 1.070 369 M CA 1.669 56.968 55.300 -0.001 0.000 1.073 369 M CB -0.914 31.812 32.600 0.210 0.000 1.449 369 M HN 0.348 nan 8.290 nan 0.000 0.531 370 S N 1.032 116.720 115.700 -0.020 0.000 2.442 370 S HA -0.150 4.316 4.470 -0.005 0.000 0.236 370 S C 1.703 176.239 174.600 -0.106 0.000 1.007 370 S CA 1.052 59.231 58.200 -0.035 0.000 0.965 370 S CB -0.861 62.346 63.200 0.012 0.000 0.773 370 S HN 0.601 nan 8.310 nan 0.000 0.504 371 I N 1.741 122.205 120.570 -0.176 0.000 2.493 371 I HA 0.019 4.185 4.170 -0.005 0.000 0.254 371 I C 1.926 177.858 176.117 -0.309 0.000 1.160 371 I CA 0.749 61.922 61.300 -0.211 0.000 1.445 371 I CB -0.439 37.440 38.000 -0.202 0.000 1.086 371 I HN 0.316 nan 8.210 nan 0.000 0.433 372 L N -0.234 120.733 121.223 -0.426 0.000 2.131 372 L HA -0.224 4.113 4.340 -0.005 0.000 0.210 372 L C 2.492 179.246 176.870 -0.193 0.000 1.092 372 L CA 1.326 55.934 54.840 -0.387 0.000 0.759 372 L CB -0.762 41.088 42.059 -0.348 0.000 0.903 372 L HN 0.323 nan 8.230 nan 0.000 0.435 373 Q N 0.650 120.370 119.800 -0.134 0.000 2.084 373 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 373 Q C 1.932 177.895 176.000 -0.062 0.000 0.978 373 Q CA 1.729 57.490 55.803 -0.070 0.000 0.844 373 Q CB -0.104 28.607 28.738 -0.046 0.000 0.898 373 Q HN 0.430 nan 8.270 nan 0.000 0.426 374 N N -0.175 118.477 118.700 -0.080 0.000 2.244 374 N HA -0.083 4.654 4.740 -0.005 0.000 0.183 374 N C 1.765 177.238 175.510 -0.062 0.000 1.016 374 N CA 1.333 54.347 53.050 -0.060 0.000 0.866 374 N CB -0.098 38.354 38.487 -0.059 0.000 0.980 374 N HN 0.371 nan 8.380 nan 0.000 0.430 375 I N 1.109 121.618 120.570 -0.101 0.000 2.202 375 I HA -0.161 4.006 4.170 -0.005 0.000 0.242 375 I C 1.979 178.074 176.117 -0.036 0.000 1.091 375 I CA 0.918 62.166 61.300 -0.087 0.000 1.368 375 I CB -0.145 37.754 38.000 -0.167 0.000 1.058 375 I HN -0.008 nan 8.210 nan 0.000 0.410 376 I N 0.774 121.326 120.570 -0.031 0.000 2.614 376 I HA -0.192 3.975 4.170 -0.005 0.000 0.258 376 I C 2.453 178.582 176.117 0.020 0.000 1.189 376 I CA 0.898 62.208 61.300 0.016 0.000 1.462 376 I CB -0.286 37.731 38.000 0.028 0.000 1.092 376 I HN 0.160 nan 8.210 nan 0.000 0.442 377 A N 0.130 122.951 122.820 0.002 0.000 2.178 377 A HA 0.305 4.622 4.320 -0.005 0.000 0.211 377 A C 1.936 179.525 177.584 0.008 0.000 1.157 377 A CA 0.776 52.818 52.037 0.008 0.000 0.780 377 A CB -0.385 18.614 19.000 -0.001 0.000 0.828 377 A HN 0.506 nan 8.150 nan 0.000 0.476 378 G N -0.683 108.118 108.800 0.002 0.000 2.162 378 G HA2 -0.300 3.656 3.960 -0.005 0.000 0.260 378 G HA3 -0.300 3.656 3.960 -0.005 0.000 0.260 378 G C 0.846 175.744 174.900 -0.002 0.000 0.976 378 G CA 0.923 46.025 45.100 0.003 0.000 0.655 378 G HN 0.415 nan 8.290 nan 0.000 0.533 379 K N -0.716 119.679 120.400 -0.007 0.000 2.365 379 K HA 0.488 4.805 4.320 -0.005 0.000 0.199 379 K C 0.916 177.510 176.600 -0.010 0.000 1.045 379 K CA 1.070 57.352 56.287 -0.008 0.000 0.962 379 K CB 0.456 32.950 32.500 -0.010 0.000 0.759 379 K HN 0.811 nan 8.250 nan 0.000 0.469 380 V N -0.109 119.795 119.914 -0.015 0.000 3.012 380 V HA 0.344 4.461 4.120 -0.005 0.000 0.307 380 V C -1.094 174.992 176.094 -0.013 0.000 1.166 380 V CA -0.938 61.354 62.300 -0.015 0.000 0.974 380 V CB 2.169 33.978 31.823 -0.024 0.000 1.040 380 V HN 0.233 nan 8.190 nan 0.000 0.428 381 S N 5.197 120.896 115.700 -0.003 0.000 2.593 381 S HA 0.406 4.873 4.470 -0.005 0.000 0.269 381 S C -1.977 172.632 174.600 0.014 0.000 1.334 381 S CA -0.422 57.781 58.200 0.006 0.000 1.015 381 S CB 1.108 64.314 63.200 0.011 0.000 0.912 381 S HN 0.661 nan 8.310 nan 0.000 0.541 382 P HA -0.065 nan 4.420 nan 0.000 0.216 382 P C 1.053 178.425 177.300 0.120 0.000 1.153 382 P CA 1.170 64.324 63.100 0.089 0.000 0.848 382 P CB 0.031 31.791 31.700 0.100 0.000 0.787 383 E N -0.607 119.636 120.200 0.073 0.000 2.031 383 E HA -0.220 4.127 4.350 -0.005 0.000 0.193 383 E C 2.139 178.777 176.600 0.063 0.000 0.994 383 E CA 1.222 57.662 56.400 0.065 0.000 0.800 383 E CB -1.017 28.703 29.700 0.034 0.000 0.752 383 E HN 0.157 nan 8.360 nan 0.000 0.447 384 Q N 0.144 119.969 119.800 0.040 0.000 2.172 384 Q HA 0.015 4.352 4.340 -0.005 0.000 0.200 384 Q C 2.045 178.064 176.000 0.031 0.000 0.964 384 Q CA 1.711 57.533 55.803 0.032 0.000 0.855 384 Q CB -0.661 28.087 28.738 0.018 0.000 0.918 384 Q HN 0.302 nan 8.270 nan 0.000 0.444 385 G N -0.098 108.711 108.800 0.014 0.000 2.422 385 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.218 385 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.218 385 G C 1.459 176.363 174.900 0.006 0.000 1.146 385 G CA 0.868 45.948 45.100 -0.032 0.000 0.769 385 G HN 0.502 nan 8.290 nan 0.000 0.547 386 A N 0.911 123.785 122.820 0.090 0.000 1.902 386 A HA -0.006 4.311 4.320 -0.005 0.000 0.217 386 A C 2.303 179.997 177.584 0.184 0.000 1.181 386 A CA 1.958 54.141 52.037 0.244 0.000 0.623 386 A CB -0.358 18.859 19.000 0.362 0.000 0.818 386 A HN 0.373 nan 8.150 nan 0.000 0.443 387 K N -0.368 120.098 120.400 0.110 0.000 2.032 387 K HA -0.164 4.153 4.320 -0.005 0.000 0.209 387 K C 1.545 178.189 176.600 0.074 0.000 1.048 387 K CA 1.596 57.926 56.287 0.071 0.000 0.927 387 K CB -0.300 32.228 32.500 0.047 0.000 0.712 387 K HN 0.398 nan 8.250 nan 0.000 0.441 388 D N 0.304 120.752 120.400 0.080 0.000 2.178 388 D HA -0.150 4.486 4.640 -0.005 0.000 0.202 388 D C 1.616 178.006 176.300 0.149 0.000 0.974 388 D CA 0.709 54.758 54.000 0.081 0.000 0.841 388 D CB -0.228 40.603 40.800 0.053 0.000 0.953 388 D HN 0.040 nan 8.370 nan 0.000 0.478 389 F N 1.760 121.689 119.950 -0.036 0.000 2.069 389 F HA -0.196 4.327 4.527 -0.005 0.000 0.298 389 F C 2.176 177.962 175.800 -0.022 0.000 1.113 389 F CA 0.807 58.782 58.000 -0.042 0.000 1.214 389 F CB -0.733 38.221 39.000 -0.077 0.000 0.978 389 F HN -0.193 nan 8.300 nan 0.000 0.474 390 V N 0.638 120.523 119.914 -0.048 0.000 2.343 390 V HA -0.320 3.797 4.120 -0.005 0.000 0.247 390 V C 2.443 178.491 176.094 -0.077 0.000 1.051 390 V CA 2.177 64.371 62.300 -0.177 0.000 1.036 390 V CB -0.868 30.888 31.823 -0.111 0.000 0.654 390 V HN 0.385 nan 8.190 nan 0.000 0.451 391 Q N -0.058 119.739 119.800 -0.006 0.000 2.084 391 Q HA -0.193 4.144 4.340 -0.005 0.000 0.202 391 Q C 2.163 178.173 176.000 0.017 0.000 0.978 391 Q CA 1.503 57.310 55.803 0.008 0.000 0.844 391 Q CB -0.284 28.467 28.738 0.023 0.000 0.898 391 Q HN 0.653 nan 8.270 nan 0.000 0.426 392 N N 0.471 119.199 118.700 0.046 0.000 2.381 392 N HA -0.079 4.658 4.740 -0.005 0.000 0.182 392 N C 1.710 177.245 175.510 0.041 0.000 1.025 392 N CA 0.911 54.000 53.050 0.064 0.000 0.888 392 N CB 0.016 38.574 38.487 0.119 0.000 0.965 392 N HN 0.306 nan 8.380 nan 0.000 0.438 393 I N 1.265 121.827 120.570 -0.014 0.000 2.296 393 I HA -0.190 3.977 4.170 -0.005 0.000 0.242 393 I C 2.104 178.209 176.117 -0.021 0.000 1.087 393 I CA 0.743 62.009 61.300 -0.057 0.000 1.393 393 I CB -0.254 37.616 38.000 -0.217 0.000 1.093 393 I HN 0.016 nan 8.210 nan 0.000 0.421 394 Q N 0.964 120.749 119.800 -0.025 0.000 2.234 394 Q HA -0.232 4.104 4.340 -0.005 0.000 0.206 394 Q C 2.070 178.074 176.000 0.006 0.000 0.980 394 Q CA 1.386 57.188 55.803 -0.002 0.000 0.869 394 Q CB -0.133 28.601 28.738 -0.006 0.000 0.912 394 Q HN 0.470 nan 8.270 nan 0.000 0.436 395 K N -0.276 120.129 120.400 0.009 0.000 1.973 395 K HA -0.033 4.284 4.320 -0.005 0.000 0.212 395 K C 0.988 177.597 176.600 0.015 0.000 1.047 395 K CA 1.137 57.433 56.287 0.014 0.000 0.937 395 K CB -0.008 32.505 32.500 0.021 0.000 0.721 395 K HN 0.253 nan 8.250 nan 0.000 0.440 396 G N 0.000 108.812 108.800 0.021 0.000 5.446 396 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 396 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 396 G CA 0.000 nan 45.100 nan 0.000 0.502 396 G HN 0.000 nan 8.290 nan 0.000 0.925