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 1e04_1_I DATA FIRST_RESID 5 DATA SEQUENCE VDIcTAKPRD IPMNPMcXXX XXXXXXXXXX XXXXXXXXXX XRRVWELSKA DATA SEQUENCE NSRFATTFYQ HLADSKNDND NIFLSPLSIS TAFAMTKLGA cNDTLQQLME DATA SEQUENCE VFKFDTISEK TSDQIHFFFA KLNcRLYRKA NKSSKLVSAN RLFGDKSLTF DATA SEQUENCE NETYQDISEL VYGAKLQPLD FKENAEQSRA AINKWVSNKT EGRITDVIPS DATA SEQUENCE EAINELTVLV LVNTIYFKGL WKSKFSPENT RKELFYKADG EScSASMMYQ DATA SEQUENCE EGKFRYRRVA EGTQVLELPF KGDDITMVLI LPKPEKSLAK VEKELTPEVL DATA SEQUENCE QEWLDELEEM MLVVHMPRFR IEDGFSLKEQ LQDMGLVDLF SPEKSKLPGI DATA SEQUENCE VAEGRDDLYV SDAFHKAFLE VNEEGSEAAA STAVVIAGRS LNPNRVTFKA DATA SEQUENCE NRPFLVFIRE VPLNTIIFMG RVANPcV 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.100 176.094 0.010 0.000 1.182 5 V CA 0.000 62.306 62.300 0.010 0.000 1.235 5 V CB 0.000 31.828 31.823 0.009 0.000 1.184 6 D N 3.774 124.183 120.400 0.015 0.000 2.466 6 D HA 0.351 5.004 4.640 0.022 0.000 0.262 6 D C 1.334 177.643 176.300 0.015 0.000 1.177 6 D CA -0.712 53.297 54.000 0.014 0.000 1.035 6 D CB 2.286 43.096 40.800 0.018 0.000 1.105 6 D HN 0.438 nan 8.370 nan 0.000 0.551 7 I N -0.236 120.341 120.570 0.011 0.000 2.454 7 I HA -0.218 3.965 4.170 0.022 0.000 0.254 7 I C 1.628 177.751 176.117 0.009 0.000 1.156 7 I CA 0.901 62.203 61.300 0.003 0.000 1.433 7 I CB 0.121 38.123 38.000 0.005 0.000 1.082 7 I HN 0.359 nan 8.210 nan 0.000 0.432 8 c N -0.174 118.441 118.600 0.025 0.000 2.563 8 c HA 0.074 4.657 4.570 0.022 0.000 0.268 8 c C 2.452 176.568 174.090 0.043 0.000 1.365 8 c CA 0.658 57.006 56.329 0.032 0.000 1.754 8 c CB -0.933 41.601 42.510 0.040 0.000 1.932 8 c HN 0.500 nan 8.230 nan 0.000 0.536 9 T N 0.971 115.551 114.554 0.043 0.000 3.039 9 T HA 0.208 4.571 4.350 0.022 0.000 0.250 9 T C 1.203 175.946 174.700 0.071 0.000 1.052 9 T CA 0.664 62.795 62.100 0.052 0.000 1.125 9 T CB -0.203 68.688 68.868 0.037 0.000 0.908 9 T HN 0.516 nan 8.240 nan 0.000 0.473 10 A N 2.658 125.520 122.820 0.070 0.000 2.600 10 A HA 0.085 4.418 4.320 0.022 0.000 0.244 10 A C 0.410 178.106 177.584 0.187 0.000 1.016 10 A CA 0.665 52.760 52.037 0.097 0.000 0.778 10 A CB -0.095 18.956 19.000 0.084 0.000 0.920 10 A HN 0.430 nan 8.150 nan 0.000 0.513 11 K N 3.089 123.562 120.400 0.120 0.000 2.210 11 K HA 0.382 4.714 4.320 0.022 0.000 0.236 11 K C -1.853 174.684 176.600 -0.105 0.000 1.016 11 K CA -1.907 54.417 56.287 0.063 0.000 0.913 11 K CB 0.564 33.056 32.500 -0.014 0.000 1.141 11 K HN 0.264 nan 8.250 nan 0.000 0.462 12 P HA -0.242 nan 4.420 nan 0.000 0.216 12 P C 1.148 178.272 177.300 -0.293 0.000 1.153 12 P CA 1.684 64.374 63.100 -0.684 0.000 0.858 12 P CB 0.121 31.396 31.700 -0.708 0.000 0.789 13 R N -0.096 120.294 120.500 -0.183 0.000 2.307 13 R HA -0.041 4.312 4.340 0.022 0.000 0.199 13 R C 1.535 177.796 176.300 -0.065 0.000 1.000 13 R CA 1.400 57.435 56.100 -0.108 0.000 1.023 13 R CB -1.855 28.394 30.300 -0.085 0.000 0.908 13 R HN 0.226 nan 8.270 nan 0.000 0.473 14 D N -0.151 120.222 120.400 -0.046 0.000 2.277 14 D HA 0.051 4.704 4.640 0.022 0.000 0.208 14 D C -0.253 176.045 176.300 -0.004 0.000 0.962 14 D CA 0.602 54.594 54.000 -0.013 0.000 0.865 14 D CB 0.161 40.968 40.800 0.013 0.000 0.939 14 D HN 0.408 nan 8.370 nan 0.000 0.510 15 I N 3.403 123.973 120.570 -0.000 0.000 2.287 15 I HA 0.163 4.346 4.170 0.022 0.000 0.290 15 I C -2.111 173.995 176.117 -0.017 0.000 1.069 15 I CA -1.936 59.370 61.300 0.010 0.000 1.237 15 I CB 1.195 39.237 38.000 0.069 0.000 1.418 15 I HN -0.231 nan 8.210 nan 0.000 0.481 16 P HA 0.241 nan 4.420 nan 0.000 0.274 16 P C -0.009 177.274 177.300 -0.027 0.000 1.237 16 P CA -0.501 62.581 63.100 -0.030 0.000 0.793 16 P CB 0.603 32.287 31.700 -0.027 0.000 0.977 17 M N 1.833 121.414 119.600 -0.032 0.000 2.252 17 M HA 0.077 4.570 4.480 0.022 0.000 0.333 17 M C 0.548 176.832 176.300 -0.026 0.000 1.111 17 M CA 0.331 55.614 55.300 -0.029 0.000 1.140 17 M CB -1.306 31.275 32.600 -0.031 0.000 1.538 17 M HN 0.347 nan 8.290 nan 0.000 0.448 18 N N 2.532 121.218 118.700 -0.023 0.000 2.483 18 N HA 0.440 5.193 4.740 0.022 0.000 0.269 18 N C -1.527 173.964 175.510 -0.031 0.000 1.209 18 N CA -1.278 51.754 53.050 -0.030 0.000 0.969 18 N CB 0.624 39.096 38.487 -0.026 0.000 1.173 18 N HN 0.567 nan 8.380 nan 0.000 0.475 19 P HA -0.228 nan 4.420 nan 0.000 0.205 19 P C 1.158 178.442 177.300 -0.026 0.000 1.046 19 P CA 2.388 65.468 63.100 -0.033 0.000 0.968 19 P CB 0.197 31.871 31.700 -0.043 0.000 0.753 20 M N -3.784 115.800 119.600 -0.026 0.000 2.260 20 M HA 0.199 4.692 4.480 0.022 0.000 0.295 20 M C 1.435 177.724 176.300 -0.018 0.000 1.042 20 M CA 0.246 55.534 55.300 -0.020 0.000 1.116 20 M CB -1.169 31.420 32.600 -0.018 0.000 1.796 20 M HN 0.043 nan 8.290 nan 0.000 0.617 47 R N 1.033 121.480 120.500 -0.089 0.000 2.490 47 R HA 0.597 4.950 4.340 0.022 0.000 0.280 47 R C -0.871 175.343 176.300 -0.143 0.000 1.077 47 R CA -0.197 55.852 56.100 -0.085 0.000 1.065 47 R CB 1.137 31.403 30.300 -0.057 0.000 1.003 47 R HN 0.452 nan 8.270 nan 0.000 0.470 48 V N 5.359 125.218 119.914 -0.091 0.000 2.378 48 V HA 0.232 4.365 4.120 0.022 0.000 0.288 48 V C -0.213 175.884 176.094 0.006 0.000 1.016 48 V CA -0.919 61.322 62.300 -0.097 0.000 0.840 48 V CB 1.128 32.916 31.823 -0.058 0.000 0.994 48 V HN 0.716 nan 8.190 nan 0.000 0.431 49 W N 2.474 123.699 121.300 -0.126 0.000 2.123 49 W HA 0.250 4.923 4.660 0.022 0.000 0.351 49 W C 1.438 177.836 176.519 -0.202 0.000 1.292 49 W CA -0.349 56.879 57.345 -0.196 0.000 1.263 49 W CB 0.361 29.679 29.460 -0.236 0.000 1.165 49 W HN 0.607 nan 8.180 nan 0.000 0.590 50 E N 0.883 121.042 120.200 -0.068 0.000 2.112 50 E HA -0.144 4.219 4.350 0.022 0.000 0.190 50 E C 2.035 178.568 176.600 -0.111 0.000 0.979 50 E CA 0.626 56.947 56.400 -0.131 0.000 0.814 50 E CB -0.361 29.201 29.700 -0.229 0.000 0.762 50 E HN 0.395 nan 8.360 nan 0.000 0.460 51 L N 1.589 122.662 121.223 -0.249 0.000 2.046 51 L HA -0.181 4.172 4.340 0.022 0.000 0.208 51 L C 2.379 179.245 176.870 -0.007 0.000 1.077 51 L CA 2.145 56.902 54.840 -0.138 0.000 0.747 51 L CB -0.697 41.155 42.059 -0.345 0.000 0.896 51 L HN 0.095 nan 8.230 nan 0.000 0.432 52 S N -1.241 114.495 115.700 0.061 0.000 2.382 52 S HA -0.273 4.210 4.470 0.022 0.000 0.228 52 S C 2.114 176.758 174.600 0.072 0.000 1.027 52 S CA 1.401 59.654 58.200 0.089 0.000 0.991 52 S CB -0.566 62.700 63.200 0.111 0.000 0.823 52 S HN 0.476 nan 8.310 nan 0.000 0.469 53 K N 1.620 122.055 120.400 0.059 0.000 2.002 53 K HA 0.063 4.396 4.320 0.022 0.000 0.209 53 K C 2.516 179.162 176.600 0.077 0.000 1.048 53 K CA 1.276 57.593 56.287 0.050 0.000 0.930 53 K CB -0.708 31.813 32.500 0.035 0.000 0.714 53 K HN 0.472 nan 8.250 nan 0.000 0.438 54 A N 1.564 124.447 122.820 0.104 0.000 1.883 54 A HA -0.239 4.094 4.320 0.022 0.000 0.217 54 A C 1.825 179.507 177.584 0.164 0.000 1.186 54 A CA 2.046 54.172 52.037 0.147 0.000 0.624 54 A CB -0.759 18.385 19.000 0.241 0.000 0.822 54 A HN 0.304 nan 8.150 nan 0.000 0.444 55 N N 0.270 119.085 118.700 0.191 0.000 2.149 55 N HA -0.097 4.656 4.740 0.022 0.000 0.188 55 N C 1.912 177.551 175.510 0.215 0.000 1.019 55 N CA 1.615 54.803 53.050 0.229 0.000 0.857 55 N CB -0.510 38.106 38.487 0.214 0.000 0.997 55 N HN 0.445 nan 8.380 nan 0.000 0.426 56 S N 0.497 116.283 115.700 0.144 0.000 2.402 56 S HA 0.020 4.503 4.470 0.022 0.000 0.229 56 S C 1.882 176.539 174.600 0.095 0.000 1.021 56 S CA 0.613 58.880 58.200 0.112 0.000 0.974 56 S CB 0.114 63.354 63.200 0.067 0.000 0.800 56 S HN 0.330 nan 8.310 nan 0.000 0.484 57 R N -0.051 120.505 120.500 0.094 0.000 2.075 57 R HA -0.031 4.321 4.340 0.022 0.000 0.232 57 R C 2.047 178.392 176.300 0.075 0.000 1.126 57 R CA 1.426 57.567 56.100 0.069 0.000 0.963 57 R CB -0.414 29.924 30.300 0.064 0.000 0.858 57 R HN 0.420 nan 8.270 nan 0.000 0.435 58 F N 1.501 121.443 119.950 -0.014 0.000 2.046 58 F HA -0.206 4.334 4.527 0.021 0.000 0.297 58 F C 2.242 178.057 175.800 0.025 0.000 1.123 58 F CA 1.459 59.428 58.000 -0.051 0.000 1.199 58 F CB -0.730 38.222 39.000 -0.080 0.000 0.972 58 F HN 0.004 nan 8.300 nan 0.000 0.474 59 A N 0.057 122.860 122.820 -0.027 0.000 1.884 59 A HA -0.335 3.998 4.320 0.022 0.000 0.219 59 A C 2.304 179.871 177.584 -0.028 0.000 1.197 59 A CA 3.438 55.442 52.037 -0.055 0.000 0.637 59 A CB -1.817 17.246 19.000 0.105 0.000 0.827 59 A HN 0.611 nan 8.150 nan 0.000 0.450 60 T N -3.709 110.861 114.554 0.027 0.000 2.904 60 T HA -0.095 4.268 4.350 0.022 0.000 0.267 60 T C 1.774 176.495 174.700 0.036 0.000 1.059 60 T CA 2.038 64.184 62.100 0.077 0.000 1.137 60 T CB -0.941 67.968 68.868 0.069 0.000 0.879 60 T HN 0.364 nan 8.240 nan 0.000 0.467 61 T N 1.135 115.654 114.554 -0.057 0.000 2.777 61 T HA 0.061 4.424 4.350 0.022 0.000 0.266 61 T C 1.329 175.936 174.700 -0.155 0.000 1.040 61 T CA 1.228 63.274 62.100 -0.090 0.000 1.141 61 T CB -0.604 68.203 68.868 -0.102 0.000 0.868 61 T HN 0.413 nan 8.240 nan 0.000 0.444 62 F N 0.619 120.262 119.950 -0.511 0.000 2.113 62 F HA -0.073 4.466 4.527 0.021 0.000 0.297 62 F C 2.237 177.889 175.800 -0.247 0.000 1.103 62 F CA 0.987 58.651 58.000 -0.560 0.000 1.248 62 F CB -0.450 37.910 39.000 -1.067 0.000 0.999 62 F HN 0.125 nan 8.300 nan 0.000 0.475 63 Y N 1.291 121.558 120.300 -0.055 0.000 2.128 63 Y HA -0.328 4.235 4.550 0.021 0.000 0.284 63 Y C 2.532 178.404 175.900 -0.046 0.000 1.154 63 Y CA 2.358 60.447 58.100 -0.017 0.000 1.149 63 Y CB -0.774 37.689 38.460 0.006 0.000 0.976 63 Y HN 0.204 nan 8.280 nan 0.000 0.505 64 Q N -1.239 118.565 119.800 0.007 0.000 2.061 64 Q HA -0.295 4.058 4.340 0.022 0.000 0.204 64 Q C 2.292 178.208 176.000 -0.140 0.000 0.984 64 Q CA 1.673 57.446 55.803 -0.051 0.000 0.846 64 Q CB -0.537 28.221 28.738 0.033 0.000 0.902 64 Q HN 0.582 nan 8.270 nan 0.000 0.421 65 H N 0.918 119.830 119.070 -0.262 0.000 2.319 65 H HA -0.155 4.414 4.556 0.021 0.000 0.299 65 H C 2.099 177.225 175.328 -0.337 0.000 1.092 65 H CA 1.726 57.600 56.048 -0.290 0.000 1.302 65 H CB -0.196 29.363 29.762 -0.339 0.000 1.373 65 H HN 0.246 nan 8.280 nan 0.000 0.497 66 L N 1.001 122.090 121.223 -0.223 0.000 2.017 66 L HA -0.052 4.301 4.340 0.022 0.000 0.208 66 L C 2.659 179.399 176.870 -0.217 0.000 1.073 66 L CA 2.353 57.065 54.840 -0.214 0.000 0.745 66 L CB -1.156 40.751 42.059 -0.252 0.000 0.894 66 L HN 0.267 nan 8.230 nan 0.000 0.432 67 A N -0.912 121.671 122.820 -0.396 0.000 1.972 67 A HA -0.256 4.077 4.320 0.022 0.000 0.219 67 A C 2.054 179.527 177.584 -0.185 0.000 1.169 67 A CA 1.782 53.610 52.037 -0.349 0.000 0.635 67 A CB -1.011 17.651 19.000 -0.564 0.000 0.810 67 A HN 0.602 nan 8.150 nan 0.000 0.446 68 D N -0.292 120.003 120.400 -0.176 0.000 2.219 68 D HA -0.117 4.536 4.640 0.022 0.000 0.205 68 D C 2.094 178.317 176.300 -0.128 0.000 0.970 68 D CA 1.541 55.457 54.000 -0.139 0.000 0.851 68 D CB 0.012 40.711 40.800 -0.167 0.000 0.943 68 D HN 0.489 nan 8.370 nan 0.000 0.488 69 S N -1.546 114.076 115.700 -0.129 0.000 2.593 69 S HA 0.104 4.587 4.470 0.022 0.000 0.217 69 S C 0.725 175.290 174.600 -0.059 0.000 0.966 69 S CA -0.257 57.888 58.200 -0.091 0.000 0.914 69 S CB 0.123 63.283 63.200 -0.066 0.000 0.776 69 S HN -0.025 nan 8.310 nan 0.000 0.523 70 K N 2.005 122.367 120.400 -0.063 0.000 2.208 70 K HA 0.302 4.635 4.320 0.022 0.000 0.247 70 K C -0.488 176.092 176.600 -0.033 0.000 0.953 70 K CA -0.755 55.507 56.287 -0.042 0.000 0.837 70 K CB 1.110 33.587 32.500 -0.040 0.000 1.131 70 K HN 0.226 nan 8.250 nan 0.000 0.431 71 N N 1.261 119.949 118.700 -0.020 0.000 2.415 71 N HA -0.064 4.688 4.740 0.022 0.000 0.248 71 N C -0.188 175.321 175.510 -0.001 0.000 1.271 71 N CA 0.268 53.312 53.050 -0.010 0.000 0.913 71 N CB 0.803 39.287 38.487 -0.005 0.000 1.129 71 N HN 0.429 nan 8.380 nan 0.000 0.444 72 D N 0.750 121.156 120.400 0.009 0.000 2.347 72 D HA 0.001 4.654 4.640 0.022 0.000 0.215 72 D C 0.306 176.628 176.300 0.036 0.000 0.976 72 D CA 0.664 54.678 54.000 0.024 0.000 0.884 72 D CB 0.032 40.849 40.800 0.029 0.000 0.915 72 D HN 0.490 nan 8.370 nan 0.000 0.526 73 N N 0.974 119.692 118.700 0.030 0.000 2.270 73 N HA -0.003 4.750 4.740 0.022 0.000 0.198 73 N C -0.387 175.131 175.510 0.013 0.000 1.117 73 N CA 0.161 53.232 53.050 0.035 0.000 0.845 73 N CB 0.863 39.370 38.487 0.033 0.000 0.980 73 N HN 0.132 nan 8.380 nan 0.000 0.486 74 D N 0.871 121.275 120.400 0.006 0.000 2.163 74 D HA 0.221 4.874 4.640 0.022 0.000 0.248 74 D C 0.075 176.374 176.300 -0.002 0.000 1.035 74 D CA -0.245 53.753 54.000 -0.004 0.000 0.872 74 D CB 1.100 41.897 40.800 -0.005 0.000 1.183 74 D HN -0.075 nan 8.370 nan 0.000 0.445 75 N N 1.108 119.801 118.700 -0.011 0.000 2.530 75 N HA 0.368 5.121 4.740 0.022 0.000 0.277 75 N C -0.126 175.424 175.510 0.066 0.000 1.168 75 N CA -0.121 52.927 53.050 -0.003 0.000 0.979 75 N CB 1.489 39.954 38.487 -0.036 0.000 1.141 75 N HN 0.331 nan 8.380 nan 0.000 0.459 76 I N 1.009 121.662 120.570 0.138 0.000 2.509 76 I HA 0.444 4.627 4.170 0.022 0.000 0.293 76 I C -1.082 175.276 176.117 0.401 0.000 1.020 76 I CA -0.745 60.705 61.300 0.250 0.000 1.088 76 I CB 1.549 39.716 38.000 0.279 0.000 1.267 76 I HN 0.292 nan 8.210 nan 0.000 0.430 77 F N 7.654 127.776 119.950 0.287 0.000 2.630 77 F HA 0.668 5.213 4.527 0.030 0.000 0.325 77 F C -1.520 174.587 175.800 0.512 0.000 1.184 77 F CA -0.643 57.545 58.000 0.314 0.000 1.011 77 F CB 1.408 40.530 39.000 0.203 0.000 1.268 77 F HN 0.294 nan 8.300 nan 0.000 0.480 78 L N 2.215 123.368 121.223 -0.117 0.000 2.491 78 L HA 0.840 5.193 4.340 0.022 0.000 0.254 78 L C -1.405 175.476 176.870 0.018 0.000 1.048 78 L CA -0.866 54.078 54.840 0.174 0.000 0.855 78 L CB 2.088 44.240 42.059 0.156 0.000 1.466 78 L HN 0.399 nan 8.230 nan 0.000 0.409 79 S N 0.856 116.692 115.700 0.227 0.000 2.577 79 S HA 0.560 5.043 4.470 0.022 0.000 0.294 79 S C -1.863 172.616 174.600 -0.201 0.000 1.161 79 S CA -1.414 56.731 58.200 -0.091 0.000 1.143 79 S CB 0.855 63.945 63.200 -0.184 0.000 0.991 79 S HN 0.656 nan 8.310 nan 0.000 0.475 80 P HA -0.099 nan 4.420 nan 0.000 0.216 80 P C 1.698 179.025 177.300 0.045 0.000 1.153 80 P CA 0.443 63.528 63.100 -0.024 0.000 0.848 80 P CB 0.038 31.775 31.700 0.061 0.000 0.787 81 L N 0.392 121.623 121.223 0.014 0.000 1.990 81 L HA -0.188 4.165 4.340 0.022 0.000 0.213 81 L C 2.646 179.557 176.870 0.070 0.000 1.072 81 L CA 2.408 57.294 54.840 0.076 0.000 0.755 81 L CB -1.764 40.309 42.059 0.024 0.000 0.889 81 L HN -0.044 nan 8.230 nan 0.000 0.432 82 S N -0.564 115.120 115.700 -0.026 0.000 2.369 82 S HA -0.260 4.223 4.470 0.022 0.000 0.225 82 S C 2.047 176.609 174.600 -0.063 0.000 1.043 82 S CA 2.149 60.342 58.200 -0.013 0.000 1.074 82 S CB -0.584 62.618 63.200 0.003 0.000 0.962 82 S HN 0.499 nan 8.310 nan 0.000 0.433 83 I N 1.078 121.543 120.570 -0.176 0.000 2.118 83 I HA -0.196 3.987 4.170 0.022 0.000 0.241 83 I C 2.680 178.785 176.117 -0.020 0.000 1.070 83 I CA 1.510 62.759 61.300 -0.084 0.000 1.327 83 I CB -0.719 37.165 38.000 -0.193 0.000 1.034 83 I HN 0.294 nan 8.210 nan 0.000 0.405 84 S N 0.432 116.099 115.700 -0.056 0.000 2.365 84 S HA -0.204 4.278 4.470 0.022 0.000 0.225 84 S C 2.066 176.620 174.600 -0.077 0.000 1.039 84 S CA 2.153 60.298 58.200 -0.092 0.000 1.033 84 S CB -0.624 62.695 63.200 0.198 0.000 0.887 84 S HN 0.508 nan 8.310 nan 0.000 0.447 85 T N 2.699 117.239 114.554 -0.023 0.000 2.652 85 T HA -0.135 4.228 4.350 0.022 0.000 0.267 85 T C 2.169 176.619 174.700 -0.416 0.000 1.039 85 T CA 1.387 63.334 62.100 -0.254 0.000 1.153 85 T CB -0.765 68.133 68.868 0.050 0.000 0.863 85 T HN 0.485 nan 8.240 nan 0.000 0.428 86 A N 0.961 123.609 122.820 -0.285 0.000 1.892 86 A HA -0.072 4.261 4.320 0.022 0.000 0.218 86 A C 2.028 179.244 177.584 -0.613 0.000 1.188 86 A CA 1.612 53.402 52.037 -0.411 0.000 0.631 86 A CB -1.104 17.715 19.000 -0.302 0.000 0.822 86 A HN 0.500 nan 8.150 nan 0.000 0.447 87 F N -0.317 119.313 119.950 -0.533 0.000 2.456 87 F HA 0.086 4.625 4.527 0.021 0.000 0.298 87 F C 2.635 178.126 175.800 -0.514 0.000 1.104 87 F CA 0.661 58.288 58.000 -0.622 0.000 1.435 87 F CB -0.153 38.119 39.000 -1.212 0.000 1.078 87 F HN 0.268 nan 8.300 nan 0.000 0.546 88 A N 0.035 122.630 122.820 -0.376 0.000 1.873 88 A HA -0.179 4.154 4.320 0.022 0.000 0.215 88 A C 2.304 179.634 177.584 -0.424 0.000 1.186 88 A CA 1.315 53.154 52.037 -0.331 0.000 0.616 88 A CB -0.675 17.974 19.000 -0.584 0.000 0.823 88 A HN 0.285 nan 8.150 nan 0.000 0.442 89 M N 0.037 119.029 119.600 -1.012 0.000 2.073 89 M HA -0.170 4.323 4.480 0.022 0.000 0.258 89 M C 2.013 178.070 176.300 -0.405 0.000 1.070 89 M CA 2.554 57.179 55.300 -1.126 0.000 1.103 89 M CB -1.198 30.647 32.600 -1.257 0.000 1.321 89 M HN 0.433 nan 8.290 nan 0.000 0.405 90 T N 1.125 115.463 114.554 -0.359 0.000 2.803 90 T HA -0.165 4.197 4.350 0.022 0.000 0.269 90 T C 1.517 176.137 174.700 -0.133 0.000 1.052 90 T CA 1.848 63.841 62.100 -0.180 0.000 1.136 90 T CB -0.382 68.287 68.868 -0.332 0.000 0.864 90 T HN 0.586 nan 8.240 nan 0.000 0.467 91 K N 1.323 121.651 120.400 -0.119 0.000 2.504 91 K HA 0.112 4.445 4.320 0.022 0.000 0.195 91 K C 1.948 178.483 176.600 -0.108 0.000 1.036 91 K CA 0.547 56.794 56.287 -0.067 0.000 0.984 91 K CB -0.424 32.092 32.500 0.025 0.000 0.788 91 K HN 0.275 nan 8.250 nan 0.000 0.488 92 L N 0.992 122.091 121.223 -0.207 0.000 2.042 92 L HA -0.106 4.247 4.340 0.022 0.000 0.210 92 L C 2.370 178.876 176.870 -0.606 0.000 1.076 92 L CA 1.625 56.244 54.840 -0.367 0.000 0.749 92 L CB -0.442 41.432 42.059 -0.308 0.000 0.893 92 L HN 0.541 nan 8.230 nan 0.000 0.432 93 G N -1.236 106.900 108.800 -1.107 0.000 3.141 93 G HA2 0.378 4.351 3.960 0.022 0.000 0.218 93 G HA3 0.378 4.351 3.960 0.022 0.000 0.218 93 G C 0.391 175.047 174.900 -0.407 0.000 1.170 93 G CA 0.395 44.899 45.100 -0.994 0.000 0.769 93 G HN 0.343 nan 8.290 nan 0.000 0.546 94 A N -1.102 121.558 122.820 -0.267 0.000 2.256 94 A HA 0.784 5.117 4.320 0.022 0.000 0.318 94 A C -0.565 176.966 177.584 -0.088 0.000 1.103 94 A CA -0.528 51.431 52.037 -0.130 0.000 0.860 94 A CB 1.308 20.260 19.000 -0.079 0.000 1.182 94 A HN 0.462 nan 8.150 nan 0.000 0.501 95 c N -0.617 117.954 118.600 -0.048 0.000 3.306 95 c HA 0.556 5.139 4.570 0.022 0.000 0.335 95 c C 0.563 174.647 174.090 -0.009 0.000 1.382 95 c CA 0.068 56.379 56.329 -0.030 0.000 1.254 95 c CB 0.183 42.671 42.510 -0.038 0.000 1.555 95 c HN 1.279 nan 8.230 nan 0.000 0.463 96 N N 1.232 119.930 118.700 -0.002 0.000 1.188 96 N HA -0.251 4.502 4.740 0.022 0.000 0.128 96 N C 0.153 175.673 175.510 0.016 0.000 0.759 96 N CA 1.966 55.020 53.050 0.007 0.000 0.905 96 N CB -0.699 37.791 38.487 0.005 0.000 1.156 96 N HN 0.855 nan 8.380 nan 0.000 0.553 97 D N -0.731 119.680 120.400 0.019 0.000 2.144 97 D HA -0.022 4.631 4.640 0.022 0.000 0.200 97 D C 1.709 178.028 176.300 0.032 0.000 0.978 97 D CA 1.785 55.801 54.000 0.027 0.000 0.833 97 D CB -0.545 40.271 40.800 0.027 0.000 0.961 97 D HN 0.461 nan 8.370 nan 0.000 0.470 98 T N 0.889 115.457 114.554 0.023 0.000 2.652 98 T HA -0.180 4.183 4.350 0.022 0.000 0.267 98 T C 1.835 176.554 174.700 0.031 0.000 1.039 98 T CA 0.811 62.923 62.100 0.020 0.000 1.153 98 T CB -0.398 68.470 68.868 0.000 0.000 0.863 98 T HN 0.059 nan 8.240 nan 0.000 0.428 99 L N 1.655 122.893 121.223 0.025 0.000 2.056 99 L HA -0.028 4.325 4.340 0.022 0.000 0.207 99 L C 2.996 179.907 176.870 0.069 0.000 1.078 99 L CA 2.469 57.334 54.840 0.042 0.000 0.749 99 L CB -1.494 40.579 42.059 0.023 0.000 0.901 99 L HN 0.386 nan 8.230 nan 0.000 0.433 100 Q N -0.698 119.137 119.800 0.057 0.000 2.061 100 Q HA -0.313 4.040 4.340 0.022 0.000 0.204 100 Q C 2.178 178.226 176.000 0.080 0.000 0.984 100 Q CA 2.407 58.249 55.803 0.065 0.000 0.846 100 Q CB -1.127 27.640 28.738 0.048 0.000 0.902 100 Q HN 0.781 nan 8.270 nan 0.000 0.421 101 Q N -0.402 119.443 119.800 0.074 0.000 2.096 101 Q HA -0.050 4.302 4.340 0.022 0.000 0.204 101 Q C 2.366 178.437 176.000 0.118 0.000 0.982 101 Q CA 1.367 57.218 55.803 0.081 0.000 0.850 101 Q CB -0.210 28.572 28.738 0.073 0.000 0.901 101 Q HN 0.658 nan 8.270 nan 0.000 0.422 102 L N 0.044 121.356 121.223 0.148 0.000 1.971 102 L HA -0.265 4.088 4.340 0.022 0.000 0.215 102 L C 2.499 179.540 176.870 0.287 0.000 1.072 102 L CA 1.119 56.102 54.840 0.239 0.000 0.758 102 L CB -0.280 41.889 42.059 0.183 0.000 0.889 102 L HN 0.370 nan 8.230 nan 0.000 0.433 103 M N -0.855 118.896 119.600 0.251 0.000 2.106 103 M HA -0.264 4.229 4.480 0.022 0.000 0.259 103 M C 2.107 178.517 176.300 0.184 0.000 1.068 103 M CA 1.848 57.322 55.300 0.291 0.000 1.100 103 M CB -1.147 31.580 32.600 0.211 0.000 1.351 103 M HN 0.338 nan 8.290 nan 0.000 0.404 104 E N -0.267 120.005 120.200 0.119 0.000 2.015 104 E HA -0.125 4.238 4.350 0.022 0.000 0.191 104 E C 2.134 178.742 176.600 0.013 0.000 0.991 104 E CA 1.201 57.641 56.400 0.066 0.000 0.802 104 E CB -0.137 29.596 29.700 0.054 0.000 0.759 104 E HN 0.241 nan 8.360 nan 0.000 0.447 105 V N 0.651 120.556 119.914 -0.015 0.000 2.392 105 V HA -0.223 3.910 4.120 0.022 0.000 0.249 105 V C 1.580 177.464 176.094 -0.350 0.000 1.059 105 V CA 1.587 63.791 62.300 -0.160 0.000 1.051 105 V CB -0.410 31.283 31.823 -0.218 0.000 0.658 105 V HN 0.202 nan 8.190 nan 0.000 0.455 106 F N -0.188 119.582 119.950 -0.300 0.000 2.732 106 F HA 0.276 4.815 4.527 0.021 0.000 0.303 106 F C 1.197 176.636 175.800 -0.603 0.000 1.110 106 F CA -0.255 57.346 58.000 -0.664 0.000 1.355 106 F CB 0.038 38.315 39.000 -1.204 0.000 1.081 106 F HN -0.027 nan 8.300 nan 0.000 0.565 107 K N -0.966 119.340 120.400 -0.158 0.000 3.160 107 K HA -0.239 4.094 4.320 0.022 0.000 0.280 107 K C 0.505 177.151 176.600 0.075 0.000 1.154 107 K CA 0.464 56.741 56.287 -0.017 0.000 0.822 107 K CB -2.605 29.919 32.500 0.040 0.000 1.239 107 K HN 0.283 nan 8.250 nan 0.000 0.489 108 F N 1.264 121.305 119.950 0.151 0.000 2.456 108 F HA -0.073 4.467 4.527 0.021 0.000 0.298 108 F C 2.250 178.110 175.800 0.101 0.000 1.104 108 F CA 1.299 59.377 58.000 0.131 0.000 1.435 108 F CB -0.314 38.762 39.000 0.127 0.000 1.078 108 F HN 0.206 nan 8.300 nan 0.000 0.546 109 D N -0.526 120.028 120.400 0.256 0.000 2.178 109 D HA -0.173 4.480 4.640 0.022 0.000 0.202 109 D C 1.975 178.353 176.300 0.130 0.000 0.974 109 D CA 1.717 55.814 54.000 0.163 0.000 0.841 109 D CB -1.548 39.325 40.800 0.121 0.000 0.953 109 D HN 0.344 nan 8.370 nan 0.000 0.478 110 T N -0.502 114.128 114.554 0.126 0.000 2.788 110 T HA -0.122 4.241 4.350 0.022 0.000 0.268 110 T C 1.419 176.182 174.700 0.105 0.000 1.044 110 T CA 0.161 62.320 62.100 0.099 0.000 1.139 110 T CB -1.013 67.905 68.868 0.084 0.000 0.867 110 T HN 0.206 nan 8.240 nan 0.000 0.454 111 I N 3.760 124.416 120.570 0.142 0.000 2.978 111 I HA -0.090 4.093 4.170 0.022 0.000 0.293 111 I C 2.002 178.187 176.117 0.112 0.000 1.218 111 I CA 0.033 61.412 61.300 0.132 0.000 1.393 111 I CB 0.113 38.230 38.000 0.195 0.000 1.394 111 I HN 0.469 nan 8.210 nan 0.000 0.541 112 S N 5.031 120.780 115.700 0.082 0.000 2.460 112 S HA -0.286 4.197 4.470 0.022 0.000 0.241 112 S C 0.703 175.348 174.600 0.074 0.000 1.051 112 S CA 1.038 59.278 58.200 0.068 0.000 1.223 112 S CB -0.544 62.688 63.200 0.052 0.000 1.160 112 S HN 0.694 nan 8.310 nan 0.000 0.424 113 E N 2.267 122.516 120.200 0.082 0.000 2.238 113 E HA 0.144 4.507 4.350 0.022 0.000 0.264 113 E C 1.113 177.758 176.600 0.075 0.000 1.136 113 E CA -0.286 56.158 56.400 0.073 0.000 0.929 113 E CB 0.551 30.296 29.700 0.075 0.000 1.010 113 E HN 0.234 nan 8.360 nan 0.000 0.440 114 K N 1.702 122.134 120.400 0.054 0.000 2.023 114 K HA -0.183 4.150 4.320 0.022 0.000 0.227 114 K C 0.371 176.989 176.600 0.029 0.000 1.054 114 K CA 1.423 57.737 56.287 0.045 0.000 0.977 114 K CB -1.172 31.346 32.500 0.031 0.000 0.733 114 K HN 0.576 nan 8.250 nan 0.000 0.451 115 T N 1.846 116.402 114.554 0.004 0.000 2.355 115 T HA -0.092 4.271 4.350 0.022 0.000 0.194 115 T C 1.155 175.820 174.700 -0.059 0.000 1.049 115 T CA 0.745 62.826 62.100 -0.031 0.000 1.211 115 T CB -0.126 68.706 68.868 -0.059 0.000 0.997 115 T HN 0.438 nan 8.240 nan 0.000 0.448 116 S N 0.740 116.406 115.700 -0.057 0.000 2.575 116 S HA 0.044 4.527 4.470 0.022 0.000 0.215 116 S C 1.244 175.753 174.600 -0.152 0.000 0.966 116 S CA 0.189 58.333 58.200 -0.093 0.000 0.911 116 S CB 0.178 63.359 63.200 -0.032 0.000 0.780 116 S HN 0.708 nan 8.310 nan 0.000 0.514 117 D N 1.242 121.580 120.400 -0.103 0.000 2.346 117 D HA 0.068 4.721 4.640 0.022 0.000 0.206 117 D C 1.892 178.112 176.300 -0.134 0.000 1.001 117 D CA 0.529 54.508 54.000 -0.035 0.000 0.871 117 D CB -0.090 40.698 40.800 -0.020 0.000 0.943 117 D HN 0.348 nan 8.370 nan 0.000 0.518 118 Q N -0.284 119.345 119.800 -0.286 0.000 2.424 118 Q HA 0.104 4.457 4.340 0.022 0.000 0.204 118 Q C 1.917 177.370 176.000 -0.911 0.000 0.933 118 Q CA 0.166 55.645 55.803 -0.540 0.000 0.929 118 Q CB 0.622 29.014 28.738 -0.576 0.000 1.037 118 Q HN 0.443 nan 8.270 nan 0.000 0.511 119 I N 0.129 120.325 120.570 -0.623 0.000 2.353 119 I HA -0.255 3.928 4.170 0.022 0.000 0.248 119 I C 2.006 177.943 176.117 -0.302 0.000 1.119 119 I CA 0.886 61.888 61.300 -0.497 0.000 1.417 119 I CB -0.197 37.439 38.000 -0.606 0.000 1.078 119 I HN 0.216 nan 8.210 nan 0.000 0.421 120 H N -0.296 118.727 119.070 -0.079 0.000 2.389 120 H HA -0.161 4.408 4.556 0.021 0.000 0.299 120 H C 2.074 177.355 175.328 -0.079 0.000 1.081 120 H CA 1.473 57.517 56.048 -0.008 0.000 1.345 120 H CB -0.587 29.180 29.762 0.008 0.000 1.393 120 H HN 0.299 nan 8.280 nan 0.000 0.520 121 F N 1.692 121.538 119.950 -0.173 0.000 2.075 121 F HA -0.225 4.316 4.527 0.022 0.000 0.297 121 F C 2.025 177.717 175.800 -0.179 0.000 1.113 121 F CA 1.003 58.873 58.000 -0.216 0.000 1.218 121 F CB -0.640 38.173 39.000 -0.311 0.000 0.984 121 F HN -0.118 nan 8.300 nan 0.000 0.472 122 F N -0.212 119.493 119.950 -0.409 0.000 2.095 122 F HA -0.190 4.350 4.527 0.021 0.000 0.298 122 F C 2.366 177.786 175.800 -0.634 0.000 1.104 122 F CA 1.160 58.759 58.000 -0.668 0.000 1.232 122 F CB -1.924 36.753 39.000 -0.538 0.000 0.987 122 F HN -0.034 nan 8.300 nan 0.000 0.475 123 F N 0.281 120.102 119.950 -0.214 0.000 2.161 123 F HA -0.159 4.380 4.527 0.021 0.000 0.300 123 F C 2.482 178.110 175.800 -0.286 0.000 1.089 123 F CA 1.094 58.973 58.000 -0.202 0.000 1.282 123 F CB -1.105 37.802 39.000 -0.154 0.000 1.010 123 F HN -0.033 nan 8.300 nan 0.000 0.485 124 A N 0.096 122.801 122.820 -0.191 0.000 1.873 124 A HA -0.273 4.060 4.320 0.022 0.000 0.218 124 A C 2.268 179.730 177.584 -0.203 0.000 1.193 124 A CA 2.093 54.004 52.037 -0.210 0.000 0.629 124 A CB -0.758 18.113 19.000 -0.213 0.000 0.826 124 A HN 0.335 nan 8.150 nan 0.000 0.447 125 K N -1.124 119.044 120.400 -0.386 0.000 2.063 125 K HA -0.153 4.180 4.320 0.022 0.000 0.208 125 K C 1.950 178.495 176.600 -0.091 0.000 1.048 125 K CA 1.550 57.650 56.287 -0.313 0.000 0.928 125 K CB -0.363 31.768 32.500 -0.615 0.000 0.713 125 K HN 0.421 nan 8.250 nan 0.000 0.442 126 L N 1.488 122.618 121.223 -0.155 0.000 2.109 126 L HA -0.100 4.253 4.340 0.022 0.000 0.207 126 L C 1.438 178.377 176.870 0.116 0.000 1.086 126 L CA 1.665 56.581 54.840 0.127 0.000 0.760 126 L CB -0.305 41.765 42.059 0.019 0.000 0.910 126 L HN 0.113 nan 8.230 nan 0.000 0.437 127 N N -1.041 117.738 118.700 0.132 0.000 2.270 127 N HA -0.172 4.581 4.740 0.022 0.000 0.181 127 N C 2.024 177.655 175.510 0.202 0.000 1.016 127 N CA 1.312 54.514 53.050 0.253 0.000 0.870 127 N CB -0.888 37.773 38.487 0.291 0.000 0.979 127 N HN 0.566 nan 8.380 nan 0.000 0.431 128 c N 2.267 120.930 118.600 0.105 0.000 2.432 128 c HA -0.003 4.580 4.570 0.022 0.000 0.277 128 c C 2.522 176.658 174.090 0.076 0.000 1.249 128 c CA 0.772 57.154 56.329 0.087 0.000 1.725 128 c CB -0.568 41.972 42.510 0.050 0.000 2.028 128 c HN 0.349 nan 8.230 nan 0.000 0.477 129 R N 0.820 121.360 120.500 0.067 0.000 2.093 129 R HA 0.109 4.462 4.340 0.022 0.000 0.224 129 R C 2.242 178.515 176.300 -0.045 0.000 1.101 129 R CA 0.921 57.040 56.100 0.032 0.000 0.979 129 R CB -1.291 29.039 30.300 0.049 0.000 0.877 129 R HN 0.525 nan 8.270 nan 0.000 0.441 130 L N 0.233 121.370 121.223 -0.144 0.000 1.994 130 L HA -0.136 4.217 4.340 0.022 0.000 0.208 130 L C 0.516 177.125 176.870 -0.435 0.000 1.071 130 L CA 1.317 55.911 54.840 -0.411 0.000 0.745 130 L CB -0.223 41.343 42.059 -0.822 0.000 0.892 130 L HN 0.103 nan 8.230 nan 0.000 0.431 131 Y N 0.848 121.196 120.300 0.080 0.000 2.849 131 Y HA 0.234 4.796 4.550 0.021 0.000 0.356 131 Y C 0.779 176.716 175.900 0.062 0.000 1.236 131 Y CA -0.961 57.185 58.100 0.076 0.000 1.508 131 Y CB -0.604 37.904 38.460 0.079 0.000 1.619 131 Y HN 0.156 nan 8.280 nan 0.000 0.513 132 R N 0.193 120.767 120.500 0.122 0.000 2.584 132 R HA 0.503 4.856 4.340 0.022 0.000 0.253 132 R C -0.174 176.184 176.300 0.097 0.000 1.251 132 R CA -0.811 55.345 56.100 0.094 0.000 1.129 132 R CB 0.671 31.005 30.300 0.057 0.000 1.239 132 R HN 0.256 nan 8.270 nan 0.000 0.595 133 K N -0.887 119.556 120.400 0.072 0.000 2.761 133 K HA 0.264 4.597 4.320 0.022 0.000 0.196 133 K C -0.676 175.953 176.600 0.048 0.000 1.134 133 K CA -0.180 56.144 56.287 0.063 0.000 1.082 133 K CB 1.466 34.001 32.500 0.059 0.000 0.768 133 K HN 0.674 nan 8.250 nan 0.000 0.475 134 A N 0.650 123.497 122.820 0.046 0.000 2.386 134 A HA 0.064 4.397 4.320 0.022 0.000 0.246 134 A C 0.916 178.522 177.584 0.037 0.000 1.089 134 A CA -0.061 51.999 52.037 0.038 0.000 0.790 134 A CB 0.179 19.200 19.000 0.035 0.000 1.042 134 A HN 0.304 nan 8.150 nan 0.000 0.497 135 N N 0.223 118.942 118.700 0.031 0.000 2.609 135 N HA -0.054 4.699 4.740 0.022 0.000 0.190 135 N C 0.793 176.322 175.510 0.031 0.000 1.157 135 N CA 1.119 54.185 53.050 0.028 0.000 0.918 135 N CB -0.915 37.587 38.487 0.024 0.000 0.978 135 N HN 0.861 nan 8.380 nan 0.000 0.448 136 K N 0.475 120.897 120.400 0.037 0.000 2.386 136 K HA -0.137 4.196 4.320 0.022 0.000 0.255 136 K C 1.399 178.025 176.600 0.043 0.000 1.134 136 K CA 0.923 57.237 56.287 0.045 0.000 1.203 136 K CB -1.145 31.385 32.500 0.050 0.000 0.768 136 K HN 0.290 nan 8.250 nan 0.000 0.501 137 S N 1.173 116.902 115.700 0.049 0.000 2.378 137 S HA -0.130 4.353 4.470 0.022 0.000 0.229 137 S C 1.078 175.682 174.600 0.007 0.000 1.052 137 S CA 1.645 59.868 58.200 0.038 0.000 1.084 137 S CB -0.094 63.146 63.200 0.066 0.000 0.950 137 S HN 0.928 nan 8.310 nan 0.000 0.440 138 S N 1.075 116.790 115.700 0.025 0.000 2.585 138 S HA 0.297 4.780 4.470 0.022 0.000 0.273 138 S C -0.115 174.471 174.600 -0.023 0.000 1.339 138 S CA -0.377 57.795 58.200 -0.046 0.000 1.028 138 S CB 1.030 64.315 63.200 0.141 0.000 0.906 138 S HN 0.274 nan 8.310 nan 0.000 0.528 139 K N 1.140 121.469 120.400 -0.119 0.000 2.244 139 K HA 0.530 4.863 4.320 0.022 0.000 0.260 139 K C -1.773 174.870 176.600 0.072 0.000 0.951 139 K CA -0.694 55.578 56.287 -0.026 0.000 0.826 139 K CB 0.839 33.299 32.500 -0.067 0.000 1.108 139 K HN 0.404 nan 8.250 nan 0.000 0.433 140 L N 5.254 126.595 121.223 0.195 0.000 2.377 140 L HA 0.354 4.707 4.340 0.022 0.000 0.270 140 L C -1.433 175.663 176.870 0.376 0.000 0.991 140 L CA -0.607 54.427 54.840 0.323 0.000 0.851 140 L CB 1.739 43.977 42.059 0.300 0.000 1.218 140 L HN 0.313 nan 8.230 nan 0.000 0.420 141 V N 2.992 123.110 119.914 0.340 0.000 2.435 141 V HA 0.567 4.700 4.120 0.022 0.000 0.290 141 V C 0.159 176.363 176.094 0.184 0.000 1.030 141 V CA -0.508 61.941 62.300 0.247 0.000 0.881 141 V CB 1.746 33.703 31.823 0.223 0.000 0.983 141 V HN 0.754 nan 8.190 nan 0.000 0.445 142 S N 3.469 119.129 115.700 -0.068 0.000 2.437 142 S HA 0.773 5.256 4.470 0.022 0.000 0.305 142 S C -0.195 174.345 174.600 -0.101 0.000 1.109 142 S CA -0.260 57.821 58.200 -0.198 0.000 1.099 142 S CB 1.006 63.737 63.200 -0.780 0.000 1.004 142 S HN 1.090 nan 8.310 nan 0.000 0.475 143 A N 4.836 127.641 122.820 -0.026 0.000 2.323 143 A HA 0.642 4.975 4.320 0.022 0.000 0.305 143 A C -0.536 177.140 177.584 0.152 0.000 1.275 143 A CA -0.737 51.300 52.037 0.000 0.000 0.804 143 A CB 0.170 19.023 19.000 -0.243 0.000 1.152 143 A HN 0.843 nan 8.150 nan 0.000 0.487 144 N N 1.126 119.952 118.700 0.210 0.000 2.549 144 N HA 0.523 5.276 4.740 0.022 0.000 0.281 144 N C -0.953 174.547 175.510 -0.018 0.000 1.084 144 N CA -0.250 52.843 53.050 0.073 0.000 0.862 144 N CB 1.057 39.528 38.487 -0.026 0.000 1.333 144 N HN 0.696 nan 8.380 nan 0.000 0.523 145 R N 3.047 123.479 120.500 -0.112 0.000 2.584 145 R HA 0.471 4.824 4.340 0.022 0.000 0.276 145 R C -1.946 173.993 176.300 -0.602 0.000 1.046 145 R CA -0.784 55.018 56.100 -0.498 0.000 0.906 145 R CB 1.045 30.799 30.300 -0.911 0.000 1.215 145 R HN 0.337 nan 8.270 nan 0.000 0.449 146 L N 4.903 125.729 121.223 -0.662 0.000 2.265 146 L HA 0.506 4.859 4.340 0.022 0.000 0.289 146 L C -1.555 174.990 176.870 -0.542 0.000 1.033 146 L CA -0.020 54.531 54.840 -0.483 0.000 0.814 146 L CB 0.805 42.618 42.059 -0.409 0.000 1.203 146 L HN 0.494 nan 8.230 nan 0.000 0.423 147 F N 3.588 123.531 119.950 -0.012 0.000 2.404 147 F HA 0.703 5.243 4.527 0.021 0.000 0.354 147 F C 0.982 176.919 175.800 0.228 0.000 1.122 147 F CA -0.435 57.598 58.000 0.054 0.000 1.080 147 F CB 1.593 40.699 39.000 0.177 0.000 1.131 147 F HN 0.550 nan 8.300 nan 0.000 0.471 148 G N 1.939 110.950 108.800 0.351 0.000 2.481 148 G HA2 0.385 4.358 3.960 0.022 0.000 0.315 148 G HA3 0.385 4.358 3.960 0.022 0.000 0.315 148 G C -1.581 173.334 174.900 0.026 0.000 1.231 148 G CA -0.773 44.522 45.100 0.324 0.000 0.968 148 G HN 0.566 nan 8.290 nan 0.000 0.482 149 D N 0.047 120.500 120.400 0.088 0.000 2.400 149 D HA 0.062 4.715 4.640 0.022 0.000 0.238 149 D C 1.541 177.791 176.300 -0.083 0.000 1.157 149 D CA 0.023 53.990 54.000 -0.055 0.000 0.889 149 D CB 0.851 41.751 40.800 0.165 0.000 1.199 149 D HN 0.298 nan 8.370 nan 0.000 0.436 150 K N 0.697 121.031 120.400 -0.109 0.000 2.218 150 K HA -0.170 4.163 4.320 0.022 0.000 0.205 150 K C 1.956 178.524 176.600 -0.053 0.000 1.046 150 K CA 1.359 57.601 56.287 -0.074 0.000 0.933 150 K CB -0.122 32.335 32.500 -0.072 0.000 0.728 150 K HN 0.546 nan 8.250 nan 0.000 0.454 151 S N 0.681 116.356 115.700 -0.041 0.000 2.447 151 S HA -0.063 4.420 4.470 0.022 0.000 0.233 151 S C 0.869 175.425 174.600 -0.073 0.000 1.006 151 S CA 0.339 58.514 58.200 -0.040 0.000 0.957 151 S CB -0.469 62.722 63.200 -0.016 0.000 0.773 151 S HN 0.114 nan 8.310 nan 0.000 0.507 152 L N 1.680 122.832 121.223 -0.120 0.000 2.375 152 L HA 0.455 4.808 4.340 0.022 0.000 0.271 152 L C -0.177 176.532 176.870 -0.268 0.000 1.107 152 L CA -0.445 54.258 54.840 -0.228 0.000 0.806 152 L CB 0.901 42.734 42.059 -0.375 0.000 1.146 152 L HN -0.014 nan 8.230 nan 0.000 0.447 153 T N 1.915 116.308 114.554 -0.270 0.000 2.779 153 T HA 0.520 4.883 4.350 0.022 0.000 0.280 153 T C -0.484 174.075 174.700 -0.235 0.000 0.987 153 T CA -0.296 61.699 62.100 -0.175 0.000 0.966 153 T CB 0.673 69.498 68.868 -0.073 0.000 0.933 153 T HN 0.108 nan 8.240 nan 0.000 0.442 154 F N 3.062 122.991 119.950 -0.035 0.000 2.394 154 F HA 0.315 4.855 4.527 0.022 0.000 0.340 154 F C 1.290 177.101 175.800 0.019 0.000 1.105 154 F CA -0.933 57.058 58.000 -0.014 0.000 1.124 154 F CB 0.677 39.590 39.000 -0.144 0.000 1.145 154 F HN 0.447 nan 8.300 nan 0.000 0.505 155 N N 3.166 122.022 118.700 0.261 0.000 2.345 155 N HA -0.105 4.648 4.740 0.022 0.000 0.243 155 N C 1.138 176.733 175.510 0.142 0.000 1.246 155 N CA 0.147 53.294 53.050 0.162 0.000 0.863 155 N CB 0.777 39.349 38.487 0.142 0.000 1.096 155 N HN 0.724 nan 8.380 nan 0.000 0.446 156 E N 2.055 122.300 120.200 0.075 0.000 2.106 156 E HA -0.148 4.215 4.350 0.022 0.000 0.192 156 E C 1.341 177.965 176.600 0.040 0.000 0.984 156 E CA 1.568 57.993 56.400 0.042 0.000 0.806 156 E CB -0.800 28.912 29.700 0.020 0.000 0.750 156 E HN 0.667 nan 8.360 nan 0.000 0.458 157 T N 0.906 115.490 114.554 0.049 0.000 2.777 157 T HA -0.174 4.189 4.350 0.022 0.000 0.266 157 T C 1.678 176.426 174.700 0.080 0.000 1.040 157 T CA 1.209 63.332 62.100 0.037 0.000 1.141 157 T CB -0.536 68.340 68.868 0.014 0.000 0.868 157 T HN 0.144 nan 8.240 nan 0.000 0.444 158 Y N 2.460 122.730 120.300 -0.050 0.000 2.128 158 Y HA -0.156 4.407 4.550 0.022 0.000 0.284 158 Y C 2.459 178.300 175.900 -0.099 0.000 1.154 158 Y CA 1.058 59.115 58.100 -0.071 0.000 1.149 158 Y CB -0.910 37.540 38.460 -0.017 0.000 0.976 158 Y HN 0.319 nan 8.280 nan 0.000 0.505 159 Q N -0.438 119.338 119.800 -0.039 0.000 2.050 159 Q HA -0.207 4.146 4.340 0.022 0.000 0.202 159 Q C 1.913 177.846 176.000 -0.111 0.000 0.980 159 Q CA 1.668 57.364 55.803 -0.178 0.000 0.840 159 Q CB -0.225 28.438 28.738 -0.125 0.000 0.898 159 Q HN 0.403 nan 8.270 nan 0.000 0.424 160 D N 0.589 120.961 120.400 -0.047 0.000 2.092 160 D HA -0.138 4.514 4.640 0.022 0.000 0.193 160 D C 1.858 178.138 176.300 -0.034 0.000 0.994 160 D CA 1.153 55.130 54.000 -0.038 0.000 0.828 160 D CB -0.139 40.649 40.800 -0.020 0.000 0.963 160 D HN 0.230 nan 8.370 nan 0.000 0.450 161 I N 0.440 120.999 120.570 -0.018 0.000 2.439 161 I HA -0.164 4.019 4.170 0.022 0.000 0.251 161 I C 2.336 178.465 176.117 0.020 0.000 1.139 161 I CA 0.495 61.785 61.300 -0.018 0.000 1.438 161 I CB -0.075 37.896 38.000 -0.048 0.000 1.085 161 I HN -0.148 nan 8.210 nan 0.000 0.427 162 S N 0.256 115.964 115.700 0.013 0.000 2.368 162 S HA -0.216 4.267 4.470 0.022 0.000 0.225 162 S C 1.968 176.568 174.600 0.000 0.000 1.030 162 S CA 1.365 59.581 58.200 0.025 0.000 0.999 162 S CB -0.233 62.843 63.200 -0.208 0.000 0.844 162 S HN 0.448 nan 8.310 nan 0.000 0.459 163 E N 0.446 120.604 120.200 -0.070 0.000 2.017 163 E HA -0.160 4.203 4.350 0.022 0.000 0.193 163 E C 2.130 178.705 176.600 -0.042 0.000 0.997 163 E CA 1.087 57.446 56.400 -0.069 0.000 0.804 163 E CB -0.189 29.461 29.700 -0.083 0.000 0.757 163 E HN 0.255 nan 8.360 nan 0.000 0.448 164 L N 0.358 121.557 121.223 -0.041 0.000 1.970 164 L HA -0.193 4.160 4.340 0.022 0.000 0.212 164 L C 2.236 179.063 176.870 -0.072 0.000 1.071 164 L CA 1.676 56.490 54.840 -0.043 0.000 0.751 164 L CB -0.546 41.492 42.059 -0.035 0.000 0.889 164 L HN 0.024 nan 8.230 nan 0.000 0.432 165 V N -1.668 118.168 119.914 -0.130 0.000 2.346 165 V HA -0.211 3.922 4.120 0.022 0.000 0.244 165 V C 1.926 177.763 176.094 -0.427 0.000 1.037 165 V CA 1.616 63.727 62.300 -0.315 0.000 1.029 165 V CB -0.650 30.875 31.823 -0.497 0.000 0.663 165 V HN 0.458 nan 8.190 nan 0.000 0.454 166 Y N 0.274 120.543 120.300 -0.052 0.000 2.458 166 Y HA 0.469 5.032 4.550 0.021 0.000 0.254 166 Y C 1.892 177.736 175.900 -0.094 0.000 1.120 166 Y CA 0.220 58.273 58.100 -0.078 0.000 1.282 166 Y CB -0.117 38.255 38.460 -0.145 0.000 1.109 166 Y HN 0.310 nan 8.280 nan 0.000 0.526 167 G N 1.025 109.835 108.800 0.016 0.000 2.273 167 G HA2 -0.113 3.860 3.960 0.022 0.000 0.280 167 G HA3 -0.113 3.860 3.960 0.022 0.000 0.280 167 G C -0.034 174.845 174.900 -0.034 0.000 1.047 167 G CA 0.256 45.344 45.100 -0.019 0.000 0.869 167 G HN 0.628 nan 8.290 nan 0.000 0.502 168 A N -0.518 122.265 122.820 -0.063 0.000 2.331 168 A HA 0.829 5.162 4.320 0.022 0.000 0.320 168 A C 0.014 177.441 177.584 -0.261 0.000 1.138 168 A CA -0.347 51.597 52.037 -0.155 0.000 0.790 168 A CB 1.294 20.184 19.000 -0.184 0.000 1.206 168 A HN 0.738 nan 8.150 nan 0.000 0.470 169 K N 2.518 122.716 120.400 -0.336 0.000 2.201 169 K HA 0.551 4.884 4.320 0.022 0.000 0.278 169 K C -1.084 175.160 176.600 -0.593 0.000 1.027 169 K CA -0.171 55.871 56.287 -0.409 0.000 0.909 169 K CB 0.474 32.754 32.500 -0.366 0.000 1.062 169 K HN 0.574 nan 8.250 nan 0.000 0.465 170 L N 4.573 125.381 121.223 -0.691 0.000 2.356 170 L HA 0.265 4.618 4.340 0.022 0.000 0.282 170 L C -0.146 176.291 176.870 -0.721 0.000 1.132 170 L CA -0.744 53.459 54.840 -1.061 0.000 0.923 170 L CB 0.460 41.462 42.059 -1.761 0.000 1.278 170 L HN 0.600 nan 8.230 nan 0.000 0.436 171 Q N 5.973 125.451 119.800 -0.536 0.000 2.314 171 Q HA 0.332 4.685 4.340 0.022 0.000 0.257 171 Q C -2.415 173.550 176.000 -0.059 0.000 0.975 171 Q CA -1.766 53.875 55.803 -0.270 0.000 0.933 171 Q CB 1.214 29.782 28.738 -0.283 0.000 1.195 171 Q HN 0.208 nan 8.270 nan 0.000 0.426 172 P HA 0.137 nan 4.420 nan 0.000 0.271 172 P C -1.051 176.165 177.300 -0.141 0.000 1.220 172 P CA 0.202 63.278 63.100 -0.039 0.000 0.768 172 P CB 0.617 32.301 31.700 -0.026 0.000 0.848 173 L N 2.113 123.150 121.223 -0.309 0.000 2.409 173 L HA 0.365 4.718 4.340 0.022 0.000 0.262 173 L C 0.101 176.690 176.870 -0.469 0.000 0.992 173 L CA -0.946 53.630 54.840 -0.440 0.000 0.817 173 L CB 2.335 43.969 42.059 -0.709 0.000 1.350 173 L HN 0.191 nan 8.230 nan 0.000 0.411 174 D N 1.224 121.464 120.400 -0.265 0.000 2.416 174 D HA 0.098 4.751 4.640 0.022 0.000 0.240 174 D C 0.444 176.716 176.300 -0.048 0.000 1.250 174 D CA 0.203 54.123 54.000 -0.135 0.000 0.967 174 D CB 0.350 41.113 40.800 -0.062 0.000 1.059 174 D HN 0.201 nan 8.370 nan 0.000 0.512 175 F N 2.148 122.097 119.950 -0.002 0.000 2.387 175 F HA 0.134 4.674 4.527 0.021 0.000 0.294 175 F C 2.172 177.974 175.800 0.003 0.000 1.093 175 F CA 0.421 58.421 58.000 -0.001 0.000 1.420 175 F CB -0.176 38.829 39.000 0.009 0.000 1.086 175 F HN 0.273 nan 8.300 nan 0.000 0.531 176 K N 0.127 120.640 120.400 0.190 0.000 2.026 176 K HA -0.161 4.172 4.320 0.022 0.000 0.208 176 K C 1.410 178.056 176.600 0.076 0.000 1.048 176 K CA 1.775 58.129 56.287 0.111 0.000 0.929 176 K CB -0.126 32.420 32.500 0.076 0.000 0.713 176 K HN 0.184 nan 8.250 nan 0.000 0.439 177 E N -1.085 119.152 120.200 0.060 0.000 2.562 177 E HA 0.115 4.477 4.350 0.022 0.000 0.214 177 E C -0.401 176.221 176.600 0.037 0.000 0.979 177 E CA -0.048 56.376 56.400 0.040 0.000 1.002 177 E CB 0.674 30.388 29.700 0.024 0.000 1.048 177 E HN 0.167 nan 8.360 nan 0.000 0.488 178 N N -0.472 118.259 118.700 0.051 0.000 2.547 178 N HA 0.187 4.940 4.740 0.022 0.000 0.285 178 N C 0.589 176.142 175.510 0.072 0.000 1.600 178 N CA 0.163 53.237 53.050 0.041 0.000 0.872 178 N CB 0.910 39.406 38.487 0.015 0.000 1.412 178 N HN 0.056 nan 8.380 nan 0.000 0.489 179 A N 0.793 123.673 122.820 0.099 0.000 1.893 179 A HA -0.326 4.007 4.320 0.022 0.000 0.222 179 A C 2.028 179.659 177.584 0.078 0.000 1.309 179 A CA 2.166 54.275 52.037 0.118 0.000 0.681 179 A CB -0.508 18.527 19.000 0.058 0.000 0.842 179 A HN 0.431 nan 8.150 nan 0.000 0.468 180 E N -0.972 119.248 120.200 0.034 0.000 2.110 180 E HA -0.097 4.266 4.350 0.022 0.000 0.193 180 E C 2.554 179.158 176.600 0.006 0.000 0.988 180 E CA 2.184 58.590 56.400 0.010 0.000 0.804 180 E CB -0.570 29.131 29.700 0.002 0.000 0.745 180 E HN 0.676 nan 8.360 nan 0.000 0.458 181 Q N -0.008 119.798 119.800 0.010 0.000 2.096 181 Q HA -0.170 4.183 4.340 0.022 0.000 0.204 181 Q C 2.441 178.434 176.000 -0.012 0.000 0.982 181 Q CA 2.144 57.945 55.803 -0.003 0.000 0.850 181 Q CB -1.121 27.615 28.738 -0.004 0.000 0.901 181 Q HN 0.376 nan 8.270 nan 0.000 0.422 182 S N -0.018 115.686 115.700 0.007 0.000 2.356 182 S HA -0.152 4.331 4.470 0.022 0.000 0.223 182 S C 2.073 176.650 174.600 -0.038 0.000 1.032 182 S CA 1.106 59.300 58.200 -0.010 0.000 1.005 182 S CB -0.301 62.975 63.200 0.126 0.000 0.867 182 S HN 0.704 nan 8.310 nan 0.000 0.449 183 R N 1.179 121.675 120.500 -0.007 0.000 2.073 183 R HA -0.095 4.258 4.340 0.022 0.000 0.234 183 R C 2.460 178.721 176.300 -0.065 0.000 1.134 183 R CA 1.369 57.435 56.100 -0.057 0.000 0.952 183 R CB -0.520 29.746 30.300 -0.056 0.000 0.850 183 R HN 0.404 nan 8.270 nan 0.000 0.433 184 A N 0.671 123.466 122.820 -0.042 0.000 1.902 184 A HA -0.139 4.194 4.320 0.022 0.000 0.217 184 A C 2.338 179.908 177.584 -0.023 0.000 1.181 184 A CA 1.779 53.797 52.037 -0.031 0.000 0.623 184 A CB -0.760 18.227 19.000 -0.022 0.000 0.818 184 A HN 0.543 nan 8.150 nan 0.000 0.443 185 A N 0.050 122.850 122.820 -0.033 0.000 1.858 185 A HA -0.117 4.216 4.320 0.022 0.000 0.216 185 A C 2.135 179.718 177.584 -0.002 0.000 1.190 185 A CA 1.600 53.625 52.037 -0.021 0.000 0.617 185 A CB -0.684 18.282 19.000 -0.056 0.000 0.827 185 A HN 0.501 nan 8.150 nan 0.000 0.443 186 I N 0.094 120.594 120.570 -0.118 0.000 2.127 186 I HA -0.320 3.863 4.170 0.022 0.000 0.241 186 I C 2.236 178.417 176.117 0.107 0.000 1.075 186 I CA 1.562 62.793 61.300 -0.116 0.000 1.334 186 I CB -0.556 37.210 38.000 -0.389 0.000 1.040 186 I HN 0.310 nan 8.210 nan 0.000 0.405 187 N N 0.801 119.516 118.700 0.024 0.000 2.104 187 N HA -0.214 4.538 4.740 0.022 0.000 0.190 187 N C 1.797 177.329 175.510 0.036 0.000 1.024 187 N CA 1.221 54.285 53.050 0.024 0.000 0.853 187 N CB -0.356 38.116 38.487 -0.026 0.000 1.008 187 N HN 0.194 nan 8.380 nan 0.000 0.424 188 K N 0.312 120.740 120.400 0.046 0.000 2.032 188 K HA -0.152 4.181 4.320 0.022 0.000 0.209 188 K C 1.851 178.508 176.600 0.095 0.000 1.048 188 K CA 1.049 57.365 56.287 0.048 0.000 0.927 188 K CB -0.618 31.912 32.500 0.049 0.000 0.712 188 K HN 0.288 nan 8.250 nan 0.000 0.441 189 W N 0.029 121.327 121.300 -0.003 0.000 2.355 189 W HA -0.180 4.495 4.660 0.024 0.000 0.309 189 W C 1.622 178.156 176.519 0.026 0.000 1.206 189 W CA 1.526 58.887 57.345 0.027 0.000 1.284 189 W CB -0.542 28.971 29.460 0.088 0.000 1.145 189 W HN -0.114 nan 8.180 nan 0.000 0.502 190 V N 0.294 120.132 119.914 -0.128 0.000 2.407 190 V HA -0.303 3.830 4.120 0.022 0.000 0.248 190 V C 2.570 178.482 176.094 -0.304 0.000 1.055 190 V CA 2.149 64.234 62.300 -0.358 0.000 1.049 190 V CB -1.238 30.544 31.823 -0.068 0.000 0.662 190 V HN 0.348 nan 8.190 nan 0.000 0.455 191 S N 0.476 116.064 115.700 -0.186 0.000 2.365 191 S HA -0.292 4.191 4.470 0.022 0.000 0.225 191 S C 1.974 176.436 174.600 -0.229 0.000 1.039 191 S CA 2.310 60.395 58.200 -0.191 0.000 1.033 191 S CB -0.515 62.614 63.200 -0.118 0.000 0.887 191 S HN 0.674 nan 8.310 nan 0.000 0.447 192 N N 0.867 119.440 118.700 -0.211 0.000 2.166 192 N HA -0.027 4.726 4.740 0.022 0.000 0.186 192 N C 1.574 176.928 175.510 -0.259 0.000 1.019 192 N CA 1.161 54.095 53.050 -0.192 0.000 0.856 192 N CB -0.124 38.292 38.487 -0.118 0.000 0.993 192 N HN 0.272 nan 8.380 nan 0.000 0.426 193 K N -0.766 119.398 120.400 -0.394 0.000 2.366 193 K HA 0.047 4.380 4.320 0.022 0.000 0.198 193 K C 1.136 177.532 176.600 -0.340 0.000 1.044 193 K CA 1.174 57.236 56.287 -0.374 0.000 0.973 193 K CB -0.142 32.007 32.500 -0.586 0.000 0.767 193 K HN 0.460 nan 8.250 nan 0.000 0.475 194 T N -2.433 111.842 114.554 -0.466 0.000 3.134 194 T HA 0.186 4.549 4.350 0.022 0.000 0.260 194 T C 0.041 174.157 174.700 -0.973 0.000 1.027 194 T CA -0.336 61.251 62.100 -0.855 0.000 0.913 194 T CB 0.047 68.553 68.868 -0.604 0.000 1.046 194 T HN 0.153 nan 8.240 nan 0.000 0.553 195 E N 0.647 120.541 120.200 -0.510 0.000 2.389 195 E HA -0.164 4.199 4.350 0.022 0.000 0.243 195 E C 0.925 177.353 176.600 -0.288 0.000 1.154 195 E CA 0.468 56.683 56.400 -0.309 0.000 0.723 195 E CB -1.736 27.852 29.700 -0.187 0.000 1.261 195 E HN 0.949 nan 8.360 nan 0.000 0.390 196 G N -0.278 108.350 108.800 -0.286 0.000 2.198 196 G HA2 -0.390 3.583 3.960 0.022 0.000 0.260 196 G HA3 -0.390 3.583 3.960 0.022 0.000 0.260 196 G C 0.810 175.525 174.900 -0.309 0.000 1.025 196 G CA 0.616 45.570 45.100 -0.244 0.000 0.769 196 G HN 0.251 nan 8.290 nan 0.000 0.507 197 R N -0.739 119.496 120.500 -0.441 0.000 2.175 197 R HA 0.305 4.658 4.340 0.022 0.000 0.202 197 R C 1.243 177.228 176.300 -0.526 0.000 1.018 197 R CA 0.483 56.206 56.100 -0.628 0.000 1.029 197 R CB 0.272 30.061 30.300 -0.851 0.000 0.959 197 R HN 0.526 nan 8.270 nan 0.000 0.480 198 I N 1.632 121.998 120.570 -0.340 0.000 2.359 198 I HA 0.154 4.337 4.170 0.022 0.000 0.284 198 I C 0.345 176.376 176.117 -0.142 0.000 1.018 198 I CA -0.105 61.090 61.300 -0.175 0.000 1.173 198 I CB 2.052 40.002 38.000 -0.085 0.000 1.326 198 I HN -0.069 nan 8.210 nan 0.000 0.462 199 T N 0.570 115.061 114.554 -0.105 0.000 2.990 199 T HA 0.075 4.437 4.350 0.022 0.000 0.250 199 T C 0.165 174.833 174.700 -0.055 0.000 1.041 199 T CA 0.003 62.053 62.100 -0.084 0.000 1.010 199 T CB -0.119 68.700 68.868 -0.083 0.000 1.003 199 T HN 0.655 nan 8.240 nan 0.000 0.499 200 D N 1.652 122.027 120.400 -0.042 0.000 2.739 200 D HA 0.291 4.944 4.640 0.022 0.000 0.335 200 D C 1.258 177.535 176.300 -0.038 0.000 1.216 200 D CA -0.604 53.370 54.000 -0.044 0.000 0.808 200 D CB -0.218 40.556 40.800 -0.044 0.000 1.121 200 D HN 0.145 nan 8.370 nan 0.000 0.499 201 V N -1.208 118.698 119.914 -0.014 0.000 2.233 201 V HA -0.137 3.996 4.120 0.022 0.000 0.247 201 V C 1.275 177.297 176.094 -0.120 0.000 1.050 201 V CA 0.758 63.075 62.300 0.028 0.000 1.010 201 V CB -0.849 31.049 31.823 0.126 0.000 0.637 201 V HN 0.396 nan 8.190 nan 0.000 0.444 202 I N 3.031 123.444 120.570 -0.262 0.000 2.452 202 I HA 0.323 4.506 4.170 0.022 0.000 0.287 202 I C -2.377 173.511 176.117 -0.381 0.000 1.079 202 I CA -2.457 58.467 61.300 -0.627 0.000 1.387 202 I CB -0.215 37.483 38.000 -0.504 0.000 1.404 202 I HN 0.218 nan 8.210 nan 0.000 0.522 203 P HA 0.068 nan 4.420 nan 0.000 0.272 203 P C 0.010 177.227 177.300 -0.139 0.000 1.230 203 P CA -0.374 62.625 63.100 -0.168 0.000 0.788 203 P CB 0.410 32.061 31.700 -0.083 0.000 0.949 204 S N 0.786 116.439 115.700 -0.078 0.000 2.558 204 S HA -0.040 4.443 4.470 0.022 0.000 0.293 204 S C 0.001 174.575 174.600 -0.044 0.000 1.292 204 S CA -0.185 57.980 58.200 -0.058 0.000 1.063 204 S CB -0.864 62.314 63.200 -0.036 0.000 0.831 204 S HN 0.479 nan 8.310 nan 0.000 0.499 205 E N 1.090 121.265 120.200 -0.042 0.000 2.273 205 E HA -0.207 4.156 4.350 0.022 0.000 0.177 205 E C 0.427 177.021 176.600 -0.011 0.000 1.511 205 E CA 0.680 57.066 56.400 -0.024 0.000 0.675 205 E CB -1.755 27.940 29.700 -0.009 0.000 1.094 205 E HN 0.883 nan 8.360 nan 0.000 0.348 206 A N 0.977 123.781 122.820 -0.026 0.000 2.551 206 A HA 0.401 4.734 4.320 0.022 0.000 0.252 206 A C 0.409 178.015 177.584 0.037 0.000 1.199 206 A CA -0.137 51.923 52.037 0.038 0.000 0.972 206 A CB 0.798 19.824 19.000 0.043 0.000 1.153 206 A HN 0.279 nan 8.150 nan 0.000 0.559 207 I N 1.660 122.204 120.570 -0.044 0.000 2.465 207 I HA 0.360 4.543 4.170 0.022 0.000 0.291 207 I C -0.514 175.549 176.117 -0.090 0.000 1.014 207 I CA -0.698 60.530 61.300 -0.121 0.000 1.093 207 I CB 2.192 40.087 38.000 -0.175 0.000 1.267 207 I HN 0.529 nan 8.210 nan 0.000 0.431 208 N N 1.770 120.406 118.700 -0.107 0.000 3.600 208 N HA 0.190 4.943 4.740 0.022 0.000 0.348 208 N C 0.314 175.813 175.510 -0.018 0.000 1.649 208 N CA -0.347 52.681 53.050 -0.037 0.000 0.710 208 N CB 0.160 38.641 38.487 -0.009 0.000 2.380 208 N HN 0.236 nan 8.380 nan 0.000 0.631 209 E N -0.623 119.590 120.200 0.021 0.000 2.299 209 E HA 0.142 4.505 4.350 0.022 0.000 0.193 209 E C 1.342 177.977 176.600 0.057 0.000 0.998 209 E CA 0.730 57.162 56.400 0.054 0.000 0.851 209 E CB -0.958 28.771 29.700 0.049 0.000 0.795 209 E HN 0.557 nan 8.360 nan 0.000 0.492 210 L N 0.742 121.988 121.223 0.037 0.000 2.567 210 L HA 0.223 4.576 4.340 0.022 0.000 0.225 210 L C 0.892 177.783 176.870 0.035 0.000 1.119 210 L CA 0.178 55.053 54.840 0.059 0.000 0.871 210 L CB -0.373 41.731 42.059 0.074 0.000 1.036 210 L HN 0.094 nan 8.230 nan 0.000 0.459 211 T N 0.289 114.800 114.554 -0.072 0.000 2.867 211 T HA 0.085 4.448 4.350 0.022 0.000 0.297 211 T C 1.034 175.639 174.700 -0.158 0.000 0.989 211 T CA 0.054 62.017 62.100 -0.228 0.000 1.159 211 T CB 2.347 70.881 68.868 -0.557 0.000 0.928 211 T HN -0.119 nan 8.240 nan 0.000 0.538 212 V N 3.532 123.359 119.914 -0.145 0.000 2.840 212 V HA 0.354 4.487 4.120 0.022 0.000 0.234 212 V C 0.281 176.440 176.094 0.108 0.000 1.159 212 V CA 0.539 62.835 62.300 -0.006 0.000 1.194 212 V CB 0.210 31.946 31.823 -0.145 0.000 0.971 212 V HN 0.611 nan 8.190 nan 0.000 0.494 213 L N 0.275 121.476 121.223 -0.037 0.000 2.381 213 L HA 0.627 4.980 4.340 0.022 0.000 0.274 213 L C -1.362 175.565 176.870 0.095 0.000 0.988 213 L CA -0.307 54.592 54.840 0.098 0.000 0.824 213 L CB 2.180 44.248 42.059 0.015 0.000 1.263 213 L HN -0.067 nan 8.230 nan 0.000 0.410 214 V N 4.205 124.272 119.914 0.254 0.000 2.531 214 V HA 0.432 4.565 4.120 0.022 0.000 0.301 214 V C -0.629 175.635 176.094 0.283 0.000 1.034 214 V CA -0.590 61.874 62.300 0.272 0.000 0.865 214 V CB 2.208 34.252 31.823 0.368 0.000 0.995 214 V HN 0.463 nan 8.190 nan 0.000 0.424 215 L N 6.674 127.994 121.223 0.162 0.000 2.272 215 L HA 0.749 5.102 4.340 0.022 0.000 0.289 215 L C -0.634 176.351 176.870 0.193 0.000 1.032 215 L CA 0.199 55.067 54.840 0.046 0.000 0.810 215 L CB 1.524 43.474 42.059 -0.181 0.000 1.205 215 L HN 0.456 nan 8.230 nan 0.000 0.422 216 V N 4.990 125.046 119.914 0.237 0.000 2.540 216 V HA 0.638 4.771 4.120 0.022 0.000 0.302 216 V C -0.969 175.297 176.094 0.287 0.000 1.035 216 V CA -0.586 61.945 62.300 0.385 0.000 0.873 216 V CB 1.910 34.099 31.823 0.611 0.000 0.992 216 V HN 0.981 nan 8.190 nan 0.000 0.428 217 N N 1.594 120.483 118.700 0.315 0.000 2.371 217 N HA 0.782 5.534 4.740 0.022 0.000 0.280 217 N C -0.886 174.862 175.510 0.397 0.000 1.084 217 N CA -0.577 52.635 53.050 0.271 0.000 0.892 217 N CB 2.506 41.081 38.487 0.145 0.000 1.653 217 N HN 0.669 nan 8.380 nan 0.000 0.480 218 T N -1.275 113.462 114.554 0.305 0.000 2.843 218 T HA 0.692 5.055 4.350 0.022 0.000 0.302 218 T C -1.024 173.847 174.700 0.284 0.000 1.232 218 T CA -0.793 61.509 62.100 0.336 0.000 1.009 218 T CB 1.049 70.051 68.868 0.223 0.000 1.254 218 T HN 0.505 nan 8.240 nan 0.000 0.504 219 I N 1.602 122.398 120.570 0.377 0.000 2.533 219 I HA 0.479 4.662 4.170 0.022 0.000 0.290 219 I C -1.662 174.856 176.117 0.669 0.000 1.056 219 I CA -1.078 60.453 61.300 0.384 0.000 1.057 219 I CB 2.244 40.341 38.000 0.162 0.000 1.240 219 I HN 0.735 nan 8.210 nan 0.000 0.423 220 Y N 7.377 127.932 120.300 0.425 0.000 2.341 220 Y HA 0.578 5.140 4.550 0.019 0.000 0.338 220 Y C -1.676 174.488 175.900 0.440 0.000 0.965 220 Y CA -1.410 56.925 58.100 0.392 0.000 1.108 220 Y CB 1.466 40.035 38.460 0.182 0.000 1.180 220 Y HN 0.398 nan 8.280 nan 0.000 0.458 221 F N 6.675 126.461 119.950 -0.274 0.000 2.518 221 F HA 0.617 5.157 4.527 0.021 0.000 0.323 221 F C -1.650 173.808 175.800 -0.570 0.000 1.129 221 F CA -0.785 57.033 58.000 -0.304 0.000 0.920 221 F CB 1.213 40.213 39.000 0.001 0.000 1.160 221 F HN 0.450 nan 8.300 nan 0.000 0.440 222 K N 4.793 124.436 120.400 -1.262 0.000 2.316 222 K HA 0.884 5.217 4.320 0.022 0.000 0.251 222 K C -0.788 175.025 176.600 -1.312 0.000 0.934 222 K CA -1.313 54.297 56.287 -1.129 0.000 0.802 222 K CB 2.408 34.545 32.500 -0.605 0.000 1.171 222 K HN 0.880 nan 8.250 nan 0.000 0.426 223 G N 1.846 110.033 108.800 -1.022 0.000 2.667 223 G HA2 0.434 4.407 3.960 0.022 0.000 0.294 223 G HA3 0.434 4.407 3.960 0.022 0.000 0.294 223 G C -1.427 173.368 174.900 -0.176 0.000 1.467 223 G CA -0.928 43.817 45.100 -0.592 0.000 0.852 223 G HN 0.354 nan 8.290 nan 0.000 0.521 224 L N 0.166 121.410 121.223 0.036 0.000 2.343 224 L HA 0.539 4.892 4.340 0.022 0.000 0.275 224 L C 0.069 177.088 176.870 0.248 0.000 1.056 224 L CA -0.877 54.013 54.840 0.083 0.000 0.804 224 L CB 1.242 43.344 42.059 0.072 0.000 1.203 224 L HN 0.611 nan 8.230 nan 0.000 0.440 225 W N 1.598 122.993 121.300 0.159 0.000 2.137 225 W HA 0.097 4.760 4.660 0.004 0.000 0.344 225 W C 1.575 178.103 176.519 0.015 0.000 1.286 225 W CA -0.262 57.075 57.345 -0.012 0.000 1.240 225 W CB 0.626 30.059 29.460 -0.044 0.000 1.141 225 W HN 0.595 nan 8.180 nan 0.000 0.579 226 K N 0.815 121.380 120.400 0.276 0.000 2.057 226 K HA -0.133 4.200 4.320 0.022 0.000 0.206 226 K C 0.809 177.444 176.600 0.058 0.000 1.050 226 K CA 1.310 57.680 56.287 0.138 0.000 0.935 226 K CB -0.071 32.484 32.500 0.091 0.000 0.715 226 K HN 0.248 nan 8.250 nan 0.000 0.439 227 S N 1.248 116.960 115.700 0.020 0.000 2.532 227 S HA 0.252 4.735 4.470 0.022 0.000 0.256 227 S C -1.120 173.397 174.600 -0.138 0.000 1.298 227 S CA -0.918 57.221 58.200 -0.101 0.000 1.166 227 S CB 0.427 63.481 63.200 -0.243 0.000 1.022 227 S HN 0.154 nan 8.310 nan 0.000 0.480 228 K N 2.834 123.230 120.400 -0.006 0.000 2.319 228 K HA 0.262 4.595 4.320 0.022 0.000 0.265 228 K C -0.520 176.036 176.600 -0.073 0.000 1.000 228 K CA 0.020 56.361 56.287 0.091 0.000 0.943 228 K CB 0.372 32.980 32.500 0.179 0.000 0.950 228 K HN 0.451 nan 8.250 nan 0.000 0.485 229 F N 0.133 120.100 119.950 0.027 0.000 2.370 229 F HA 0.156 4.705 4.527 0.036 0.000 0.319 229 F C 1.150 176.962 175.800 0.020 0.000 1.129 229 F CA -0.406 57.579 58.000 -0.024 0.000 1.109 229 F CB 1.230 40.213 39.000 -0.029 0.000 1.262 229 F HN 0.349 nan 8.300 nan 0.000 0.534 230 S N 1.429 117.253 115.700 0.207 0.000 2.451 230 S HA 0.413 4.896 4.470 0.022 0.000 0.301 230 S C -1.972 172.708 174.600 0.134 0.000 1.116 230 S CA -1.712 56.569 58.200 0.134 0.000 1.093 230 S CB 1.383 64.629 63.200 0.078 0.000 1.017 230 S HN 0.259 nan 8.310 nan 0.000 0.482 231 P HA -0.072 nan 4.420 nan 0.000 0.219 231 P C 0.684 178.030 177.300 0.077 0.000 1.146 231 P CA 1.070 64.219 63.100 0.083 0.000 0.808 231 P CB 0.045 31.784 31.700 0.065 0.000 0.779 232 E N -0.605 119.640 120.200 0.076 0.000 2.268 232 E HA -0.096 4.267 4.350 0.022 0.000 0.195 232 E C 0.877 177.534 176.600 0.095 0.000 0.995 232 E CA 0.640 57.083 56.400 0.072 0.000 0.836 232 E CB -0.518 29.219 29.700 0.062 0.000 0.763 232 E HN 0.393 nan 8.360 nan 0.000 0.491 233 N N 0.704 119.481 118.700 0.127 0.000 2.270 233 N HA 0.017 4.770 4.740 0.022 0.000 0.198 233 N C -0.191 175.439 175.510 0.199 0.000 1.117 233 N CA 0.261 53.428 53.050 0.194 0.000 0.845 233 N CB 0.748 39.392 38.487 0.262 0.000 0.980 233 N HN -0.052 nan 8.380 nan 0.000 0.486 234 T N 2.106 116.738 114.554 0.130 0.000 2.897 234 T HA 0.413 4.776 4.350 0.022 0.000 0.294 234 T C 0.593 175.342 174.700 0.081 0.000 1.004 234 T CA -0.310 61.849 62.100 0.098 0.000 1.106 234 T CB 0.920 69.822 68.868 0.056 0.000 0.949 234 T HN 0.358 nan 8.240 nan 0.000 0.520 235 R N 0.544 121.089 120.500 0.074 0.000 2.594 235 R HA 0.434 4.787 4.340 0.022 0.000 0.265 235 R C -1.421 174.905 176.300 0.043 0.000 1.070 235 R CA -1.246 54.885 56.100 0.052 0.000 0.909 235 R CB 0.985 31.312 30.300 0.046 0.000 1.243 235 R HN 0.150 nan 8.270 nan 0.000 0.455 236 K N 2.190 122.607 120.400 0.028 0.000 2.472 236 K HA 0.072 4.405 4.320 0.022 0.000 0.280 236 K C -0.618 175.991 176.600 0.016 0.000 1.028 236 K CA 0.721 57.021 56.287 0.021 0.000 1.045 236 K CB 0.590 33.097 32.500 0.012 0.000 0.902 236 K HN 0.637 nan 8.250 nan 0.000 0.478 237 E N 1.893 122.105 120.200 0.020 0.000 2.408 237 E HA 0.324 4.687 4.350 0.022 0.000 0.275 237 E C -0.602 175.996 176.600 -0.004 0.000 0.935 237 E CA -0.821 55.583 56.400 0.007 0.000 0.775 237 E CB 1.757 31.466 29.700 0.015 0.000 1.277 237 E HN 0.284 nan 8.360 nan 0.000 0.455 238 L N 2.085 123.275 121.223 -0.055 0.000 2.397 238 L HA 0.331 4.684 4.340 0.022 0.000 0.271 238 L C -0.397 176.368 176.870 -0.176 0.000 1.148 238 L CA -0.089 54.650 54.840 -0.168 0.000 0.825 238 L CB 0.251 42.113 42.059 -0.328 0.000 1.117 238 L HN 0.410 nan 8.230 nan 0.000 0.456 239 F N 2.350 122.094 119.950 -0.344 0.000 2.495 239 F HA 0.408 4.949 4.527 0.023 0.000 0.327 239 F C -0.860 174.701 175.800 -0.399 0.000 1.103 239 F CA -0.644 57.215 58.000 -0.235 0.000 0.949 239 F CB 1.102 40.057 39.000 -0.075 0.000 1.142 239 F HN 0.156 nan 8.300 nan 0.000 0.457 240 Y N 5.371 125.427 120.300 -0.406 0.000 2.504 240 Y HA 0.356 4.921 4.550 0.025 0.000 0.339 240 Y C 0.247 176.048 175.900 -0.165 0.000 0.974 240 Y CA -0.760 57.218 58.100 -0.204 0.000 1.232 240 Y CB 0.606 38.941 38.460 -0.208 0.000 1.108 240 Y HN 0.441 nan 8.280 nan 0.000 0.509 241 K N 0.963 121.470 120.400 0.179 0.000 2.187 241 K HA 0.288 4.621 4.320 0.022 0.000 0.247 241 K C 1.058 177.734 176.600 0.126 0.000 1.019 241 K CA 0.309 56.728 56.287 0.220 0.000 0.893 241 K CB 0.524 33.135 32.500 0.186 0.000 1.025 241 K HN 0.730 nan 8.250 nan 0.000 0.500 242 A N 1.384 124.270 122.820 0.110 0.000 2.119 242 A HA -0.137 4.196 4.320 0.022 0.000 0.217 242 A C 1.368 178.985 177.584 0.054 0.000 1.153 242 A CA 1.644 53.722 52.037 0.069 0.000 0.692 242 A CB -0.531 18.506 19.000 0.063 0.000 0.799 242 A HN 0.868 nan 8.150 nan 0.000 0.458 243 D N -2.264 118.172 120.400 0.060 0.000 2.347 243 D HA 0.229 4.882 4.640 0.022 0.000 0.215 243 D C 1.267 177.595 176.300 0.046 0.000 0.976 243 D CA 1.271 55.298 54.000 0.046 0.000 0.884 243 D CB -0.336 40.489 40.800 0.043 0.000 0.915 243 D HN 0.691 nan 8.370 nan 0.000 0.526 244 G N -0.589 108.248 108.800 0.062 0.000 2.278 244 G HA2 -0.219 3.754 3.960 0.022 0.000 0.210 244 G HA3 -0.219 3.754 3.960 0.022 0.000 0.210 244 G C 0.324 175.282 174.900 0.096 0.000 1.000 244 G CA -0.006 45.133 45.100 0.065 0.000 0.635 244 G HN 0.311 nan 8.290 nan 0.000 0.495 245 E N 0.779 121.031 120.200 0.086 0.000 2.869 245 E HA 0.658 5.021 4.350 0.022 0.000 0.258 245 E C 0.709 177.359 176.600 0.083 0.000 1.354 245 E CA 0.450 56.897 56.400 0.079 0.000 1.065 245 E CB 1.115 30.845 29.700 0.049 0.000 1.215 245 E HN 0.857 nan 8.360 nan 0.000 0.659 246 S N -1.325 114.383 115.700 0.014 0.000 2.618 246 S HA 0.740 5.223 4.470 0.022 0.000 0.277 246 S C -0.337 174.233 174.600 -0.051 0.000 1.138 246 S CA -0.696 57.444 58.200 -0.101 0.000 0.844 246 S CB 0.862 63.880 63.200 -0.302 0.000 1.127 246 S HN 0.754 nan 8.310 nan 0.000 0.474 247 c N -0.415 118.155 118.600 -0.051 0.000 3.323 247 c HA 0.887 5.470 4.570 0.022 0.000 0.324 247 c C -0.123 173.951 174.090 -0.027 0.000 1.428 247 c CA -0.771 55.545 56.329 -0.023 0.000 1.368 247 c CB 0.864 43.371 42.510 -0.005 0.000 1.731 247 c HN 0.885 nan 8.230 nan 0.000 0.455 248 S N 0.592 116.279 115.700 -0.022 0.000 2.422 248 S HA 0.731 5.214 4.470 0.022 0.000 0.298 248 S C 0.002 174.598 174.600 -0.006 0.000 1.118 248 S CA 0.136 58.328 58.200 -0.013 0.000 1.083 248 S CB 0.099 63.291 63.200 -0.013 0.000 0.971 248 S HN 1.441 nan 8.310 nan 0.000 0.478 249 A N 3.594 126.425 122.820 0.018 0.000 2.330 249 A HA 0.731 5.064 4.320 0.022 0.000 0.329 249 A C -0.080 177.527 177.584 0.039 0.000 1.135 249 A CA -0.690 51.360 52.037 0.022 0.000 0.817 249 A CB 1.180 20.211 19.000 0.052 0.000 1.269 249 A HN 0.642 nan 8.150 nan 0.000 0.469 250 S N 1.320 117.042 115.700 0.036 0.000 2.681 250 S HA 0.260 4.743 4.470 0.022 0.000 0.313 250 S C -0.075 174.558 174.600 0.055 0.000 1.137 250 S CA -0.070 58.153 58.200 0.038 0.000 1.045 250 S CB -0.646 62.568 63.200 0.022 0.000 1.208 250 S HN 0.569 nan 8.310 nan 0.000 0.523 251 M N 4.997 124.643 119.600 0.076 0.000 2.146 251 M HA 0.331 4.824 4.480 0.022 0.000 0.352 251 M C -0.322 176.031 176.300 0.088 0.000 1.343 251 M CA 0.275 55.640 55.300 0.108 0.000 1.115 251 M CB 0.007 32.695 32.600 0.147 0.000 1.657 251 M HN 0.491 nan 8.290 nan 0.000 0.471 252 M N 4.229 123.821 119.600 -0.014 0.000 2.291 252 M HA 0.381 4.874 4.480 0.022 0.000 0.324 252 M C -1.120 175.220 176.300 0.067 0.000 1.148 252 M CA -0.466 54.759 55.300 -0.125 0.000 1.104 252 M CB 1.147 33.346 32.600 -0.669 0.000 1.483 252 M HN 0.647 nan 8.290 nan 0.000 0.467 253 Y N 1.649 121.982 120.300 0.055 0.000 2.442 253 Y HA 0.481 5.038 4.550 0.011 0.000 0.330 253 Y C -1.576 174.415 175.900 0.152 0.000 1.100 253 Y CA -0.725 57.376 58.100 0.001 0.000 1.034 253 Y CB 1.427 39.807 38.460 -0.134 0.000 1.285 253 Y HN 0.769 nan 8.280 nan 0.000 0.440 254 Q N 3.136 122.596 119.800 -0.565 0.000 2.575 254 Q HA 0.637 4.990 4.340 0.022 0.000 0.290 254 Q C -2.092 173.580 176.000 -0.547 0.000 0.963 254 Q CA -1.136 54.283 55.803 -0.639 0.000 0.783 254 Q CB 2.752 31.185 28.738 -0.508 0.000 1.467 254 Q HN 0.719 nan 8.270 nan 0.000 0.402 255 E N -0.259 119.709 120.200 -0.388 0.000 2.248 255 E HA 0.779 5.142 4.350 0.022 0.000 0.267 255 E C -0.931 175.589 176.600 -0.134 0.000 0.877 255 E CA -0.778 55.507 56.400 -0.192 0.000 0.759 255 E CB 2.212 31.819 29.700 -0.155 0.000 1.182 255 E HN 0.845 nan 8.360 nan 0.000 0.418 256 G N 0.210 108.971 108.800 -0.065 0.000 2.428 256 G HA2 0.186 4.159 3.960 0.022 0.000 0.304 256 G HA3 0.186 4.159 3.960 0.022 0.000 0.304 256 G C -1.633 173.082 174.900 -0.309 0.000 1.303 256 G CA -0.725 44.232 45.100 -0.239 0.000 0.825 256 G HN 0.194 nan 8.290 nan 0.000 0.484 257 K N 0.151 120.242 120.400 -0.515 0.000 2.263 257 K HA 0.699 5.032 4.320 0.022 0.000 0.282 257 K C -1.450 174.781 176.600 -0.616 0.000 1.089 257 K CA -0.519 55.526 56.287 -0.405 0.000 0.907 257 K CB -0.688 31.639 32.500 -0.288 0.000 1.148 257 K HN 0.376 nan 8.250 nan 0.000 0.470 258 F N 1.932 121.806 119.950 -0.127 0.000 2.551 258 F HA 0.507 5.046 4.527 0.021 0.000 0.316 258 F C 0.797 176.567 175.800 -0.051 0.000 1.089 258 F CA -1.172 56.755 58.000 -0.121 0.000 0.915 258 F CB 1.805 40.693 39.000 -0.187 0.000 1.186 258 F HN 0.327 nan 8.300 nan 0.000 0.456 259 R N 2.033 122.628 120.500 0.157 0.000 2.449 259 R HA 0.263 4.616 4.340 0.022 0.000 0.296 259 R C -1.383 175.017 176.300 0.166 0.000 1.047 259 R CA 0.075 56.247 56.100 0.120 0.000 1.018 259 R CB 0.286 30.631 30.300 0.075 0.000 0.962 259 R HN 0.694 nan 8.270 nan 0.000 0.428 260 Y N 1.430 121.730 120.300 0.000 0.000 2.597 260 Y HA 0.553 5.116 4.550 0.022 0.000 0.340 260 Y C -1.436 174.455 175.900 -0.014 0.000 1.097 260 Y CA -1.308 56.780 58.100 -0.020 0.000 1.037 260 Y CB 1.939 40.389 38.460 -0.016 0.000 1.305 260 Y HN 0.537 nan 8.280 nan 0.000 0.463 261 R N 3.028 122.982 120.500 -0.910 0.000 2.633 261 R HA 0.361 4.714 4.340 0.022 0.000 0.256 261 R C -2.197 173.554 176.300 -0.914 0.000 1.131 261 R CA -0.647 54.986 56.100 -0.778 0.000 0.994 261 R CB 1.263 31.369 30.300 -0.324 0.000 1.261 261 R HN 0.850 nan 8.270 nan 0.000 0.446 262 R N 3.734 123.832 120.500 -0.669 0.000 2.216 262 R HA 0.454 4.807 4.340 0.022 0.000 0.332 262 R C 0.189 176.315 176.300 -0.291 0.000 1.056 262 R CA -0.371 55.501 56.100 -0.379 0.000 0.901 262 R CB 0.566 30.784 30.300 -0.137 0.000 1.039 262 R HN 0.525 nan 8.270 nan 0.000 0.456 263 V N 1.358 121.059 119.914 -0.356 0.000 3.815 263 V HA 0.683 4.816 4.120 0.022 0.000 0.284 263 V C 0.237 176.214 176.094 -0.196 0.000 1.266 263 V CA -0.962 61.147 62.300 -0.319 0.000 0.923 263 V CB 0.499 31.942 31.823 -0.634 0.000 1.267 263 V HN 0.788 nan 8.190 nan 0.000 0.461 264 A N 0.027 122.790 122.820 -0.094 0.000 2.580 264 A HA 0.233 4.565 4.320 0.022 0.000 0.244 264 A C 0.800 178.375 177.584 -0.014 0.000 1.045 264 A CA 1.099 53.139 52.037 0.005 0.000 0.761 264 A CB -1.256 17.821 19.000 0.129 0.000 0.962 264 A HN 1.345 nan 8.150 nan 0.000 0.512 265 E N 0.919 121.114 120.200 -0.009 0.000 2.513 265 E HA -0.223 4.140 4.350 0.022 0.000 0.257 265 E C 0.908 177.488 176.600 -0.034 0.000 1.098 265 E CA 1.130 57.525 56.400 -0.008 0.000 0.752 265 E CB -1.573 28.138 29.700 0.018 0.000 1.324 265 E HN 2.539 nan 8.360 nan 0.000 0.403 266 G N -0.454 108.312 108.800 -0.057 0.000 2.143 266 G HA2 -0.318 3.655 3.960 0.022 0.000 0.248 266 G HA3 -0.318 3.655 3.960 0.022 0.000 0.248 266 G C 0.207 175.050 174.900 -0.095 0.000 0.991 266 G CA 0.544 45.605 45.100 -0.066 0.000 0.689 266 G HN 0.361 nan 8.290 nan 0.000 0.522 267 T N 1.283 115.744 114.554 -0.154 0.000 2.794 267 T HA 0.470 4.833 4.350 0.022 0.000 0.296 267 T C 0.358 174.907 174.700 -0.251 0.000 0.949 267 T CA 0.063 62.037 62.100 -0.210 0.000 1.101 267 T CB 1.332 69.996 68.868 -0.339 0.000 0.905 267 T HN 0.394 nan 8.240 nan 0.000 0.516 268 Q N 2.261 121.989 119.800 -0.120 0.000 2.303 268 Q HA 0.453 4.806 4.340 0.022 0.000 0.257 268 Q C -0.797 175.239 176.000 0.060 0.000 0.941 268 Q CA -0.613 55.191 55.803 0.001 0.000 0.931 268 Q CB 1.465 30.348 28.738 0.242 0.000 1.215 268 Q HN 0.416 nan 8.270 nan 0.000 0.437 269 V N 4.352 124.183 119.914 -0.139 0.000 2.398 269 V HA 0.436 4.569 4.120 0.022 0.000 0.286 269 V C -0.656 175.417 176.094 -0.034 0.000 1.026 269 V CA -0.751 61.499 62.300 -0.083 0.000 0.868 269 V CB 1.387 33.094 31.823 -0.193 0.000 0.982 269 V HN 0.544 nan 8.190 nan 0.000 0.443 270 L N 4.215 125.413 121.223 -0.041 0.000 2.409 270 L HA 0.596 4.949 4.340 0.022 0.000 0.272 270 L C -0.501 176.294 176.870 -0.124 0.000 0.980 270 L CA -0.105 54.622 54.840 -0.188 0.000 0.826 270 L CB 1.952 43.533 42.059 -0.798 0.000 1.268 270 L HN 0.769 nan 8.230 nan 0.000 0.407 271 E N 5.190 125.362 120.200 -0.046 0.000 2.109 271 E HA 0.469 4.832 4.350 0.022 0.000 0.278 271 E C -1.523 175.087 176.600 0.017 0.000 0.954 271 E CA -0.530 55.886 56.400 0.026 0.000 0.779 271 E CB 0.894 30.640 29.700 0.077 0.000 1.093 271 E HN 0.668 nan 8.360 nan 0.000 0.401 272 L N 7.570 128.781 121.223 -0.019 0.000 2.301 272 L HA 0.451 4.803 4.340 0.022 0.000 0.278 272 L C -2.163 174.761 176.870 0.090 0.000 1.022 272 L CA -2.134 52.661 54.840 -0.075 0.000 0.854 272 L CB 1.016 42.767 42.059 -0.513 0.000 1.226 272 L HN 0.383 nan 8.230 nan 0.000 0.429 273 P HA 0.232 nan 4.420 nan 0.000 0.277 273 P C -0.811 176.584 177.300 0.158 0.000 1.240 273 P CA -0.191 63.017 63.100 0.179 0.000 0.798 273 P CB 0.876 32.667 31.700 0.152 0.000 0.979 274 F N 0.139 120.284 119.950 0.325 0.000 2.380 274 F HA 0.363 4.901 4.527 0.018 0.000 0.321 274 F C 1.618 177.532 175.800 0.190 0.000 1.103 274 F CA -0.653 57.518 58.000 0.286 0.000 1.067 274 F CB 0.674 39.835 39.000 0.268 0.000 1.265 274 F HN 0.165 nan 8.300 nan 0.000 0.517 275 K N 0.654 121.259 120.400 0.341 0.000 2.453 275 K HA 0.313 4.645 4.320 0.022 0.000 0.280 275 K C 0.746 177.451 176.600 0.176 0.000 1.045 275 K CA 1.215 57.622 56.287 0.199 0.000 1.059 275 K CB -0.236 32.354 32.500 0.151 0.000 0.901 275 K HN 0.861 nan 8.250 nan 0.000 0.475 276 G N 3.269 112.146 108.800 0.128 0.000 2.391 276 G HA2 -0.213 3.760 3.960 0.022 0.000 0.204 276 G HA3 -0.213 3.760 3.960 0.022 0.000 0.204 276 G C 0.186 175.144 174.900 0.098 0.000 1.012 276 G CA 0.085 45.246 45.100 0.102 0.000 0.651 276 G HN 0.839 nan 8.290 nan 0.000 0.494 277 D N 0.725 121.205 120.400 0.133 0.000 2.911 277 D HA -0.163 4.490 4.640 0.022 0.000 0.199 277 D C 1.116 177.482 176.300 0.111 0.000 1.041 277 D CA 1.665 55.737 54.000 0.120 0.000 1.013 277 D CB -1.244 39.598 40.800 0.070 0.000 1.093 277 D HN 0.731 nan 8.370 nan 0.000 0.431 278 D N 0.381 120.846 120.400 0.109 0.000 2.305 278 D HA -0.002 4.651 4.640 0.022 0.000 0.206 278 D C 1.097 177.449 176.300 0.088 0.000 0.974 278 D CA 0.304 54.347 54.000 0.071 0.000 0.871 278 D CB 0.562 41.388 40.800 0.045 0.000 0.947 278 D HN 0.304 nan 8.370 nan 0.000 0.516 279 I N 1.445 122.110 120.570 0.158 0.000 2.418 279 I HA 0.210 4.393 4.170 0.022 0.000 0.287 279 I C -0.151 176.207 176.117 0.402 0.000 1.008 279 I CA -0.437 60.965 61.300 0.170 0.000 1.104 279 I CB 2.118 40.151 38.000 0.055 0.000 1.264 279 I HN -0.096 nan 8.210 nan 0.000 0.438 280 T N 2.948 117.723 114.554 0.369 0.000 2.907 280 T HA 0.712 5.075 4.350 0.022 0.000 0.290 280 T C -0.622 174.375 174.700 0.495 0.000 1.066 280 T CA -0.920 61.447 62.100 0.445 0.000 1.012 280 T CB 2.131 71.154 68.868 0.258 0.000 1.184 280 T HN 0.523 nan 8.240 nan 0.000 0.522 281 M N 2.540 122.425 119.600 0.474 0.000 2.181 281 M HA 0.632 5.125 4.480 0.022 0.000 0.323 281 M C -1.868 174.636 176.300 0.340 0.000 1.004 281 M CA -0.676 54.923 55.300 0.499 0.000 0.941 281 M CB 1.188 34.188 32.600 0.666 0.000 1.579 281 M HN 0.546 nan 8.290 nan 0.000 0.427 282 V N 6.727 126.856 119.914 0.358 0.000 2.394 282 V HA 0.457 4.590 4.120 0.022 0.000 0.282 282 V C -0.278 176.043 176.094 0.379 0.000 1.031 282 V CA -0.618 61.853 62.300 0.286 0.000 0.881 282 V CB 1.346 33.305 31.823 0.226 0.000 0.982 282 V HN 0.813 nan 8.190 nan 0.000 0.451 283 L N 5.813 127.201 121.223 0.275 0.000 2.317 283 L HA 0.615 4.968 4.340 0.022 0.000 0.281 283 L C -0.812 176.277 176.870 0.364 0.000 1.024 283 L CA -0.594 54.468 54.840 0.371 0.000 0.810 283 L CB 1.931 44.143 42.059 0.255 0.000 1.240 283 L HN 0.472 nan 8.230 nan 0.000 0.427 284 I N 4.295 125.130 120.570 0.442 0.000 2.390 284 I HA 0.276 4.459 4.170 0.022 0.000 0.283 284 I C -0.692 175.615 176.117 0.317 0.000 1.016 284 I CA -0.072 61.428 61.300 0.333 0.000 1.151 284 I CB 1.619 39.860 38.000 0.402 0.000 1.293 284 I HN 0.325 nan 8.210 nan 0.000 0.458 285 L N 10.257 131.610 121.223 0.217 0.000 2.316 285 L HA 0.721 5.074 4.340 0.022 0.000 0.280 285 L C -2.470 174.401 176.870 0.001 0.000 1.006 285 L CA -1.664 53.234 54.840 0.098 0.000 0.836 285 L CB 1.073 43.044 42.059 -0.146 0.000 1.221 285 L HN 0.231 nan 8.230 nan 0.000 0.418 286 P HA 0.176 nan 4.420 nan 0.000 0.274 286 P C -1.133 176.138 177.300 -0.048 0.000 1.237 286 P CA -0.547 62.548 63.100 -0.009 0.000 0.793 286 P CB 0.543 32.264 31.700 0.035 0.000 0.977 287 K N 2.359 122.727 120.400 -0.054 0.000 2.344 287 K HA 0.069 4.402 4.320 0.022 0.000 0.260 287 K C -1.860 174.699 176.600 -0.069 0.000 0.988 287 K CA -0.940 55.307 56.287 -0.067 0.000 0.909 287 K CB -0.959 31.507 32.500 -0.056 0.000 0.968 287 K HN 0.142 nan 8.250 nan 0.000 0.505 288 P HA -0.194 nan 4.420 nan 0.000 0.215 288 P C 0.601 177.854 177.300 -0.079 0.000 1.157 288 P CA 1.523 64.560 63.100 -0.105 0.000 0.874 288 P CB 0.078 31.697 31.700 -0.135 0.000 0.790 289 E N -0.125 120.036 120.200 -0.064 0.000 2.058 289 E HA -0.138 4.224 4.350 0.022 0.000 0.194 289 E C 1.082 177.666 176.600 -0.027 0.000 0.997 289 E CA 1.057 57.430 56.400 -0.046 0.000 0.801 289 E CB -0.597 29.079 29.700 -0.039 0.000 0.746 289 E HN 0.234 nan 8.360 nan 0.000 0.450 290 K N 1.164 121.552 120.400 -0.020 0.000 2.218 290 K HA 0.167 4.500 4.320 0.022 0.000 0.276 290 K C -0.145 176.460 176.600 0.009 0.000 1.022 290 K CA -0.147 56.140 56.287 0.000 0.000 0.946 290 K CB 1.062 33.568 32.500 0.010 0.000 1.000 290 K HN 0.038 nan 8.250 nan 0.000 0.468 291 S N 3.250 118.963 115.700 0.022 0.000 2.601 291 S HA 0.073 4.556 4.470 0.022 0.000 0.271 291 S C 1.022 175.656 174.600 0.057 0.000 1.305 291 S CA -0.698 57.521 58.200 0.032 0.000 1.022 291 S CB 0.907 64.125 63.200 0.029 0.000 0.940 291 S HN 0.647 nan 8.310 nan 0.000 0.525 292 L N 4.662 125.925 121.223 0.068 0.000 2.156 292 L HA 0.218 4.571 4.340 0.022 0.000 0.208 292 L C 2.470 179.405 176.870 0.110 0.000 1.095 292 L CA 2.151 57.052 54.840 0.102 0.000 0.770 292 L CB -1.267 40.859 42.059 0.111 0.000 0.914 292 L HN 0.906 nan 8.230 nan 0.000 0.439 293 A N -0.394 122.474 122.820 0.080 0.000 1.908 293 A HA -0.220 4.113 4.320 0.022 0.000 0.218 293 A C 2.251 179.879 177.584 0.073 0.000 1.181 293 A CA 1.812 53.890 52.037 0.068 0.000 0.627 293 A CB -0.452 18.571 19.000 0.038 0.000 0.818 293 A HN 0.466 nan 8.150 nan 0.000 0.445 294 K N -0.364 120.078 120.400 0.069 0.000 2.057 294 K HA -0.077 4.256 4.320 0.022 0.000 0.207 294 K C 1.928 178.591 176.600 0.105 0.000 1.049 294 K CA 1.438 57.768 56.287 0.071 0.000 0.931 294 K CB -0.607 31.929 32.500 0.059 0.000 0.714 294 K HN 0.353 nan 8.250 nan 0.000 0.440 295 V N 2.118 122.113 119.914 0.135 0.000 2.358 295 V HA -0.207 3.926 4.120 0.022 0.000 0.246 295 V C 2.108 178.327 176.094 0.209 0.000 1.047 295 V CA 1.670 64.088 62.300 0.197 0.000 1.035 295 V CB -0.489 31.468 31.823 0.223 0.000 0.658 295 V HN 0.340 nan 8.190 nan 0.000 0.452 296 E N 0.087 120.410 120.200 0.205 0.000 2.097 296 E HA -0.272 4.091 4.350 0.022 0.000 0.196 296 E C 2.260 178.961 176.600 0.169 0.000 1.000 296 E CA 1.429 57.973 56.400 0.240 0.000 0.804 296 E CB -0.176 29.668 29.700 0.241 0.000 0.740 296 E HN 0.582 nan 8.360 nan 0.000 0.454 297 K N 0.622 121.088 120.400 0.109 0.000 2.155 297 K HA -0.122 4.211 4.320 0.022 0.000 0.203 297 K C 1.895 178.533 176.600 0.064 0.000 1.052 297 K CA 1.062 57.389 56.287 0.067 0.000 0.948 297 K CB 0.028 32.553 32.500 0.042 0.000 0.728 297 K HN 0.135 nan 8.250 nan 0.000 0.448 298 E N 0.830 121.079 120.200 0.081 0.000 2.358 298 E HA -0.008 4.355 4.350 0.022 0.000 0.195 298 E C 0.059 176.671 176.600 0.020 0.000 1.010 298 E CA -0.021 56.414 56.400 0.059 0.000 0.856 298 E CB 0.096 29.854 29.700 0.097 0.000 0.795 298 E HN 0.177 nan 8.360 nan 0.000 0.504 299 L N 2.494 123.746 121.223 0.047 0.000 2.660 299 L HA -0.029 4.324 4.340 0.022 0.000 0.272 299 L C 0.488 177.342 176.870 -0.026 0.000 1.194 299 L CA 0.574 55.418 54.840 0.006 0.000 0.945 299 L CB -0.073 42.059 42.059 0.123 0.000 1.212 299 L HN 0.114 nan 8.230 nan 0.000 0.490 300 T N 2.177 116.662 114.554 -0.115 0.000 2.896 300 T HA 0.456 4.819 4.350 0.022 0.000 0.297 300 T C -2.182 172.427 174.700 -0.151 0.000 1.108 300 T CA -1.740 60.297 62.100 -0.105 0.000 1.004 300 T CB 2.272 71.074 68.868 -0.110 0.000 1.159 300 T HN 0.179 nan 8.240 nan 0.000 0.499 301 P HA -0.068 nan 4.420 nan 0.000 0.216 301 P C 1.359 178.565 177.300 -0.156 0.000 1.153 301 P CA 1.074 64.109 63.100 -0.108 0.000 0.848 301 P CB 0.131 31.803 31.700 -0.047 0.000 0.787 302 E N -0.408 119.706 120.200 -0.143 0.000 2.208 302 E HA -0.052 4.311 4.350 0.022 0.000 0.193 302 E C 2.029 178.490 176.600 -0.231 0.000 0.988 302 E CA 0.794 57.106 56.400 -0.146 0.000 0.828 302 E CB -1.417 28.225 29.700 -0.096 0.000 0.763 302 E HN 0.107 nan 8.360 nan 0.000 0.478 303 V N 1.203 120.917 119.914 -0.332 0.000 2.453 303 V HA -0.191 3.942 4.120 0.022 0.000 0.247 303 V C 2.346 177.863 176.094 -0.963 0.000 1.048 303 V CA 1.035 62.988 62.300 -0.578 0.000 1.049 303 V CB -0.389 31.085 31.823 -0.582 0.000 0.672 303 V HN 0.135 nan 8.190 nan 0.000 0.457 304 L N -0.225 120.542 121.223 -0.759 0.000 2.046 304 L HA -0.169 4.184 4.340 0.022 0.000 0.208 304 L C 2.453 179.151 176.870 -0.287 0.000 1.077 304 L CA 1.928 56.412 54.840 -0.593 0.000 0.747 304 L CB -1.098 40.690 42.059 -0.452 0.000 0.896 304 L HN 0.381 nan 8.230 nan 0.000 0.432 305 Q N -0.606 119.058 119.800 -0.226 0.000 2.167 305 Q HA -0.190 4.163 4.340 0.022 0.000 0.202 305 Q C 2.156 178.115 176.000 -0.068 0.000 0.970 305 Q CA 1.426 57.159 55.803 -0.118 0.000 0.855 305 Q CB -0.195 28.483 28.738 -0.100 0.000 0.911 305 Q HN 0.388 nan 8.270 nan 0.000 0.438 306 E N -1.032 119.112 120.200 -0.094 0.000 2.106 306 E HA -0.144 4.219 4.350 0.022 0.000 0.192 306 E C 1.277 177.961 176.600 0.140 0.000 0.984 306 E CA 0.913 57.312 56.400 -0.002 0.000 0.806 306 E CB -0.144 29.547 29.700 -0.016 0.000 0.750 306 E HN 0.475 nan 8.360 nan 0.000 0.458 307 W N 1.002 122.266 121.300 -0.060 0.000 2.358 307 W HA -0.076 4.597 4.660 0.021 0.000 0.303 307 W C 2.330 178.807 176.519 -0.071 0.000 1.208 307 W CA 0.424 57.728 57.345 -0.068 0.000 1.274 307 W CB -1.132 28.282 29.460 -0.077 0.000 1.138 307 W HN 0.094 nan 8.180 nan 0.000 0.515 308 L N -0.075 121.243 121.223 0.158 0.000 2.093 308 L HA -0.200 4.153 4.340 0.022 0.000 0.208 308 L C 1.951 178.847 176.870 0.043 0.000 1.085 308 L CA 1.303 56.184 54.840 0.068 0.000 0.755 308 L CB -0.783 41.289 42.059 0.023 0.000 0.904 308 L HN -0.153 nan 8.230 nan 0.000 0.435 309 D N -0.036 120.388 120.400 0.040 0.000 2.264 309 D HA -0.156 4.497 4.640 0.022 0.000 0.208 309 D C 1.913 178.229 176.300 0.027 0.000 0.966 309 D CA 0.952 54.967 54.000 0.025 0.000 0.864 309 D CB 0.010 40.820 40.800 0.018 0.000 0.933 309 D HN 0.439 nan 8.370 nan 0.000 0.499 310 E N -0.067 120.156 120.200 0.038 0.000 2.371 310 E HA 0.058 4.421 4.350 0.022 0.000 0.194 310 E C 0.525 177.120 176.600 -0.008 0.000 1.012 310 E CA -0.111 56.298 56.400 0.014 0.000 0.860 310 E CB 0.378 30.084 29.700 0.009 0.000 0.811 310 E HN 0.271 nan 8.360 nan 0.000 0.502 311 L N 1.896 123.118 121.223 -0.002 0.000 2.490 311 L HA 0.122 4.475 4.340 0.022 0.000 0.274 311 L C 0.148 177.028 176.870 0.018 0.000 1.201 311 L CA 0.288 55.126 54.840 -0.005 0.000 0.869 311 L CB 0.155 42.222 42.059 0.013 0.000 1.123 311 L HN -0.019 nan 8.230 nan 0.000 0.484 312 E N 1.936 122.159 120.200 0.039 0.000 2.314 312 E HA 0.221 4.584 4.350 0.022 0.000 0.272 312 E C -1.159 175.480 176.600 0.065 0.000 0.884 312 E CA -0.623 55.804 56.400 0.044 0.000 0.753 312 E CB 1.444 31.167 29.700 0.039 0.000 1.213 312 E HN 0.417 nan 8.360 nan 0.000 0.432 313 E N 3.551 123.771 120.200 0.034 0.000 2.529 313 E HA 0.071 4.434 4.350 0.022 0.000 0.259 313 E C -0.266 176.348 176.600 0.024 0.000 0.966 313 E CA 0.646 57.055 56.400 0.016 0.000 0.937 313 E CB 0.594 30.280 29.700 -0.023 0.000 0.923 313 E HN 0.419 nan 8.360 nan 0.000 0.468 314 M N 2.693 122.308 119.600 0.024 0.000 2.413 314 M HA 0.215 4.708 4.480 0.022 0.000 0.287 314 M C -1.242 175.043 176.300 -0.025 0.000 1.186 314 M CA -0.815 54.494 55.300 0.015 0.000 0.927 314 M CB 2.192 34.831 32.600 0.066 0.000 1.715 314 M HN 0.359 nan 8.290 nan 0.000 0.478 315 M N 5.948 125.523 119.600 -0.042 0.000 2.220 315 M HA 0.380 4.873 4.480 0.022 0.000 0.343 315 M C -0.820 175.449 176.300 -0.052 0.000 1.470 315 M CA 0.168 55.434 55.300 -0.056 0.000 1.161 315 M CB -0.691 31.876 32.600 -0.055 0.000 1.737 315 M HN 0.643 nan 8.290 nan 0.000 0.464 316 L N 1.904 123.106 121.223 -0.035 0.000 2.403 316 L HA 0.806 5.159 4.340 0.022 0.000 0.253 316 L C -1.129 175.727 176.870 -0.024 0.000 1.045 316 L CA -1.119 53.681 54.840 -0.067 0.000 0.845 316 L CB 1.907 43.846 42.059 -0.200 0.000 1.447 316 L HN 0.124 nan 8.230 nan 0.000 0.411 317 V N 2.096 122.004 119.914 -0.009 0.000 2.406 317 V HA 0.352 4.485 4.120 0.022 0.000 0.272 317 V C 0.119 176.237 176.094 0.040 0.000 1.043 317 V CA -0.328 61.998 62.300 0.043 0.000 0.915 317 V CB 1.233 33.154 31.823 0.163 0.000 0.988 317 V HN 0.499 nan 8.190 nan 0.000 0.466 318 V N 5.253 125.135 119.914 -0.054 0.000 2.417 318 V HA 0.425 4.558 4.120 0.022 0.000 0.291 318 V C -0.639 175.477 176.094 0.036 0.000 1.024 318 V CA -0.611 61.671 62.300 -0.030 0.000 0.861 318 V CB 1.432 33.076 31.823 -0.298 0.000 0.985 318 V HN 0.918 nan 8.190 nan 0.000 0.436 319 H N 5.630 124.854 119.070 0.257 0.000 2.708 319 H HA 0.729 5.296 4.556 0.017 0.000 0.320 319 H C -0.149 175.269 175.328 0.150 0.000 0.991 319 H CA -0.363 55.812 56.048 0.212 0.000 1.243 319 H CB 1.451 31.297 29.762 0.140 0.000 1.446 319 H HN 0.741 nan 8.280 nan 0.000 0.502 320 M N 3.071 122.766 119.600 0.159 0.000 2.371 320 M HA 0.607 5.100 4.480 0.022 0.000 0.287 320 M C -3.308 173.033 176.300 0.069 0.000 1.149 320 M CA -2.059 53.296 55.300 0.092 0.000 0.929 320 M CB 3.421 36.053 32.600 0.053 0.000 1.683 320 M HN 0.169 nan 8.290 nan 0.000 0.470 321 P HA 0.271 nan 4.420 nan 0.000 0.277 321 P C -1.175 176.279 177.300 0.257 0.000 1.240 321 P CA -0.204 63.028 63.100 0.220 0.000 0.798 321 P CB 0.810 32.685 31.700 0.292 0.000 0.979 322 R N 1.918 122.487 120.500 0.115 0.000 2.449 322 R HA 0.326 4.679 4.340 0.022 0.000 0.296 322 R C -0.039 176.345 176.300 0.140 0.000 1.047 322 R CA 0.323 56.450 56.100 0.045 0.000 1.018 322 R CB -0.247 30.048 30.300 -0.008 0.000 0.962 322 R HN 0.524 nan 8.270 nan 0.000 0.428 323 F N -0.321 119.622 119.950 -0.011 0.000 2.599 323 F HA 0.589 5.130 4.527 0.024 0.000 0.311 323 F C -0.835 174.880 175.800 -0.142 0.000 1.076 323 F CA -1.431 56.526 58.000 -0.072 0.000 0.937 323 F CB 1.548 40.515 39.000 -0.055 0.000 1.282 323 F HN 0.272 nan 8.300 nan 0.000 0.460 324 R N 3.461 123.945 120.500 -0.026 0.000 2.518 324 R HA 0.685 5.038 4.340 0.022 0.000 0.296 324 R C -2.276 173.899 176.300 -0.209 0.000 1.080 324 R CA -0.472 55.487 56.100 -0.235 0.000 0.922 324 R CB 1.267 31.453 30.300 -0.190 0.000 1.184 324 R HN 0.923 nan 8.270 nan 0.000 0.445 325 I N 2.665 123.024 120.570 -0.352 0.000 2.433 325 I HA 0.343 4.526 4.170 0.022 0.000 0.292 325 I C -0.432 175.505 176.117 -0.301 0.000 1.001 325 I CA -0.612 60.546 61.300 -0.236 0.000 1.119 325 I CB 2.165 40.089 38.000 -0.127 0.000 1.289 325 I HN 0.578 nan 8.210 nan 0.000 0.438 326 E N 4.724 124.902 120.200 -0.037 0.000 2.402 326 E HA 0.265 4.628 4.350 0.022 0.000 0.244 326 E C -1.655 175.042 176.600 0.162 0.000 0.945 326 E CA -0.516 55.985 56.400 0.167 0.000 0.774 326 E CB 0.996 30.893 29.700 0.328 0.000 1.296 326 E HN 0.491 nan 8.360 nan 0.000 0.414 327 D N 2.677 123.209 120.400 0.219 0.000 2.303 327 D HA 0.433 5.086 4.640 0.022 0.000 0.236 327 D C -0.568 175.764 176.300 0.053 0.000 1.068 327 D CA -0.164 53.892 54.000 0.093 0.000 0.830 327 D CB 1.544 42.431 40.800 0.144 0.000 1.109 327 D HN 0.453 nan 8.370 nan 0.000 0.496 328 G N 2.205 110.961 108.800 -0.074 0.000 2.379 328 G HA2 0.568 4.541 3.960 0.022 0.000 0.327 328 G HA3 0.568 4.541 3.960 0.022 0.000 0.327 328 G C -1.013 173.825 174.900 -0.104 0.000 1.145 328 G CA -0.435 44.677 45.100 0.019 0.000 0.905 328 G HN 0.336 nan 8.290 nan 0.000 0.466 329 F N 0.272 120.370 119.950 0.247 0.000 2.546 329 F HA 0.606 5.145 4.527 0.021 0.000 0.320 329 F C 0.552 176.570 175.800 0.364 0.000 1.076 329 F CA -0.852 57.327 58.000 0.299 0.000 0.928 329 F CB 2.900 42.123 39.000 0.373 0.000 1.189 329 F HN 0.388 nan 8.300 nan 0.000 0.465 330 S N 3.112 119.100 115.700 0.479 0.000 2.601 330 S HA 0.423 4.906 4.470 0.022 0.000 0.312 330 S C 0.637 175.366 174.600 0.215 0.000 1.107 330 S CA -0.565 57.815 58.200 0.301 0.000 1.129 330 S CB 0.105 63.469 63.200 0.274 0.000 0.982 330 S HN 0.705 nan 8.310 nan 0.000 0.469 331 L N 4.381 125.715 121.223 0.185 0.000 2.217 331 L HA 0.030 4.383 4.340 0.022 0.000 0.211 331 L C 2.664 179.566 176.870 0.053 0.000 1.107 331 L CA 0.672 55.640 54.840 0.214 0.000 0.783 331 L CB -0.292 41.942 42.059 0.292 0.000 0.919 331 L HN 0.624 nan 8.230 nan 0.000 0.442 332 K N 0.968 121.264 120.400 -0.173 0.000 2.015 332 K HA -0.304 4.029 4.320 0.022 0.000 0.216 332 K C 1.964 178.334 176.600 -0.384 0.000 1.052 332 K CA 2.124 58.029 56.287 -0.638 0.000 0.937 332 K CB -0.147 31.842 32.500 -0.852 0.000 0.719 332 K HN 0.295 nan 8.250 nan 0.000 0.446 333 E N 0.444 120.526 120.200 -0.196 0.000 2.055 333 E HA -0.340 4.023 4.350 0.022 0.000 0.209 333 E C 2.221 178.778 176.600 -0.072 0.000 1.036 333 E CA 2.200 58.539 56.400 -0.102 0.000 0.849 333 E CB -0.149 29.533 29.700 -0.030 0.000 0.767 333 E HN 0.468 nan 8.360 nan 0.000 0.461 334 Q N 0.066 119.834 119.800 -0.052 0.000 2.084 334 Q HA -0.155 4.198 4.340 0.022 0.000 0.202 334 Q C 2.462 178.369 176.000 -0.155 0.000 0.978 334 Q CA 1.416 57.129 55.803 -0.149 0.000 0.844 334 Q CB -0.074 28.532 28.738 -0.220 0.000 0.898 334 Q HN 0.370 nan 8.270 nan 0.000 0.426 335 L N 0.213 121.430 121.223 -0.011 0.000 2.046 335 L HA -0.227 4.126 4.340 0.022 0.000 0.208 335 L C 2.649 179.556 176.870 0.062 0.000 1.077 335 L CA 1.368 56.236 54.840 0.047 0.000 0.747 335 L CB -0.473 41.678 42.059 0.153 0.000 0.896 335 L HN 0.356 nan 8.230 nan 0.000 0.432 336 Q N -0.172 119.657 119.800 0.048 0.000 2.045 336 Q HA -0.289 4.064 4.340 0.022 0.000 0.206 336 Q C 1.933 177.957 176.000 0.041 0.000 0.991 336 Q CA 2.091 57.940 55.803 0.076 0.000 0.851 336 Q CB -0.194 28.541 28.738 -0.004 0.000 0.911 336 Q HN 0.375 nan 8.270 nan 0.000 0.418 337 D N 0.090 120.494 120.400 0.006 0.000 2.182 337 D HA -0.157 4.496 4.640 0.022 0.000 0.201 337 D C 1.509 177.828 176.300 0.031 0.000 0.986 337 D CA 1.224 55.244 54.000 0.032 0.000 0.847 337 D CB 0.028 40.873 40.800 0.076 0.000 0.942 337 D HN 0.241 nan 8.370 nan 0.000 0.467 338 M N -1.625 117.953 119.600 -0.036 0.000 2.619 338 M HA 0.172 4.665 4.480 0.022 0.000 0.251 338 M C 1.276 177.570 176.300 -0.009 0.000 1.106 338 M CA 0.956 56.230 55.300 -0.042 0.000 1.086 338 M CB 0.656 33.181 32.600 -0.126 0.000 1.465 338 M HN 0.209 nan 8.290 nan 0.000 0.506 339 G N 1.092 109.905 108.800 0.021 0.000 2.183 339 G HA2 -0.143 3.830 3.960 0.022 0.000 0.168 339 G HA3 -0.143 3.830 3.960 0.022 0.000 0.168 339 G C -0.433 174.508 174.900 0.068 0.000 1.008 339 G CA -0.695 44.428 45.100 0.039 0.000 0.677 339 G HN 0.286 nan 8.290 nan 0.000 0.498 340 L N 2.340 123.627 121.223 0.107 0.000 2.407 340 L HA 0.707 5.060 4.340 0.022 0.000 0.261 340 L C 1.148 178.192 176.870 0.290 0.000 1.108 340 L CA -0.214 54.731 54.840 0.175 0.000 0.995 340 L CB 0.908 43.090 42.059 0.205 0.000 1.349 340 L HN -0.015 nan 8.230 nan 0.000 0.423 341 V N 1.557 121.592 119.914 0.201 0.000 2.599 341 V HA -0.005 4.128 4.120 0.022 0.000 0.237 341 V C 1.615 177.826 176.094 0.194 0.000 1.081 341 V CA 0.850 63.283 62.300 0.223 0.000 1.107 341 V CB -0.235 31.666 31.823 0.130 0.000 0.808 341 V HN 0.534 nan 8.190 nan 0.000 0.486 342 D N 0.612 121.077 120.400 0.108 0.000 2.154 342 D HA -0.247 4.406 4.640 0.022 0.000 0.190 342 D C 1.922 178.251 176.300 0.048 0.000 1.003 342 D CA 1.761 55.803 54.000 0.070 0.000 0.849 342 D CB -0.381 40.446 40.800 0.045 0.000 0.942 342 D HN 0.274 nan 8.370 nan 0.000 0.446 343 L N -0.464 120.738 121.223 -0.035 0.000 2.081 343 L HA -0.166 4.187 4.340 0.022 0.000 0.212 343 L C 1.303 178.070 176.870 -0.172 0.000 1.080 343 L CA 1.655 56.389 54.840 -0.176 0.000 0.754 343 L CB -0.444 41.391 42.059 -0.375 0.000 0.893 343 L HN 0.021 nan 8.230 nan 0.000 0.433 344 F N -1.355 118.701 119.950 0.176 0.000 2.692 344 F HA 0.300 4.840 4.527 0.021 0.000 0.303 344 F C 1.150 177.061 175.800 0.186 0.000 1.114 344 F CA 0.114 58.248 58.000 0.222 0.000 1.361 344 F CB -0.452 38.648 39.000 0.165 0.000 1.063 344 F HN 0.054 nan 8.300 nan 0.000 0.550 345 S N 0.692 116.528 115.700 0.225 0.000 2.449 345 S HA 0.375 4.857 4.470 0.022 0.000 0.310 345 S C -1.862 172.715 174.600 -0.039 0.000 1.096 345 S CA -1.692 56.537 58.200 0.048 0.000 1.095 345 S CB 1.539 64.773 63.200 0.056 0.000 1.007 345 S HN -0.183 nan 8.310 nan 0.000 0.474 346 P HA -0.116 nan 4.420 nan 0.000 0.216 346 P C 1.072 178.330 177.300 -0.069 0.000 1.150 346 P CA 1.137 64.088 63.100 -0.248 0.000 0.837 346 P CB 0.171 31.615 31.700 -0.426 0.000 0.786 347 E N 0.376 120.541 120.200 -0.058 0.000 2.033 347 E HA -0.081 4.282 4.350 0.022 0.000 0.189 347 E C 1.783 178.384 176.600 0.002 0.000 0.979 347 E CA 1.147 57.534 56.400 -0.021 0.000 0.802 347 E CB -0.771 28.918 29.700 -0.020 0.000 0.763 347 E HN 0.354 nan 8.360 nan 0.000 0.449 348 K N 1.655 122.061 120.400 0.009 0.000 2.116 348 K HA 0.018 4.351 4.320 0.022 0.000 0.203 348 K C 1.279 177.897 176.600 0.031 0.000 1.052 348 K CA 0.574 56.874 56.287 0.022 0.000 0.952 348 K CB -0.134 32.385 32.500 0.031 0.000 0.729 348 K HN 0.087 nan 8.250 nan 0.000 0.446 349 S N 1.839 117.567 115.700 0.046 0.000 2.558 349 S HA 0.031 4.514 4.470 0.022 0.000 0.293 349 S C -0.016 174.603 174.600 0.032 0.000 1.292 349 S CA -0.192 58.037 58.200 0.049 0.000 1.063 349 S CB 0.547 63.802 63.200 0.092 0.000 0.831 349 S HN -0.069 nan 8.310 nan 0.000 0.499 350 K N 2.458 122.867 120.400 0.014 0.000 2.530 350 K HA 0.506 4.838 4.320 0.022 0.000 0.230 350 K C -1.514 175.076 176.600 -0.017 0.000 1.002 350 K CA -0.468 55.819 56.287 0.001 0.000 1.014 350 K CB 0.645 33.144 32.500 -0.001 0.000 1.286 350 K HN 0.587 nan 8.250 nan 0.000 0.480 351 L N 5.295 126.508 121.223 -0.017 0.000 2.457 351 L HA 0.382 4.735 4.340 0.022 0.000 0.252 351 L C -1.735 175.110 176.870 -0.043 0.000 1.132 351 L CA -1.492 53.325 54.840 -0.039 0.000 0.938 351 L CB 1.704 43.756 42.059 -0.012 0.000 1.246 351 L HN 0.294 nan 8.230 nan 0.000 0.476 352 P HA 0.070 nan 4.420 nan 0.000 0.249 352 P C 1.151 178.419 177.300 -0.053 0.000 1.229 352 P CA 0.355 63.425 63.100 -0.050 0.000 0.788 352 P CB 0.553 32.225 31.700 -0.047 0.000 1.072 353 G N -0.055 108.694 108.800 -0.086 0.000 2.623 353 G HA2 0.103 4.076 3.960 0.022 0.000 0.214 353 G HA3 0.103 4.076 3.960 0.022 0.000 0.214 353 G C 0.585 175.581 174.900 0.160 0.000 1.138 353 G CA 0.065 45.150 45.100 -0.026 0.000 0.794 353 G HN 0.236 nan 8.290 nan 0.000 0.535 354 I N 0.355 120.959 120.570 0.057 0.000 2.441 354 I HA 0.545 4.728 4.170 0.022 0.000 0.295 354 I C -0.782 175.273 176.117 -0.103 0.000 0.994 354 I CA -0.846 60.404 61.300 -0.083 0.000 1.144 354 I CB 2.519 40.443 38.000 -0.126 0.000 1.314 354 I HN -0.259 nan 8.210 nan 0.000 0.445 355 V N 4.397 124.221 119.914 -0.150 0.000 2.971 355 V HA 0.905 5.038 4.120 0.022 0.000 0.309 355 V C -1.002 175.027 176.094 -0.107 0.000 1.130 355 V CA -0.426 61.818 62.300 -0.094 0.000 0.964 355 V CB 2.203 33.991 31.823 -0.059 0.000 1.029 355 V HN 0.850 nan 8.190 nan 0.000 0.427 356 A N 2.704 125.483 122.820 -0.067 0.000 2.488 356 A HA 0.734 5.067 4.320 0.022 0.000 0.295 356 A C -0.893 176.673 177.584 -0.030 0.000 1.045 356 A CA -0.609 51.395 52.037 -0.055 0.000 0.703 356 A CB 1.568 20.538 19.000 -0.049 0.000 1.271 356 A HN 0.789 nan 8.150 nan 0.000 0.400 357 E N 1.161 121.346 120.200 -0.025 0.000 2.491 357 E HA 0.376 4.739 4.350 0.022 0.000 0.250 357 E C 1.291 177.887 176.600 -0.008 0.000 1.061 357 E CA 1.821 58.212 56.400 -0.015 0.000 0.942 357 E CB -0.166 29.526 29.700 -0.014 0.000 0.957 357 E HN 1.955 nan 8.360 nan 0.000 0.480 358 G N 4.517 113.314 108.800 -0.005 0.000 2.143 358 G HA2 -0.307 3.665 3.960 0.022 0.000 0.248 358 G HA3 -0.307 3.665 3.960 0.022 0.000 0.248 358 G C 0.054 174.957 174.900 0.005 0.000 0.991 358 G CA 0.217 45.318 45.100 0.000 0.000 0.689 358 G HN 0.489 nan 8.290 nan 0.000 0.522 359 R N 0.021 120.523 120.500 0.005 0.000 2.480 359 R HA 0.428 4.780 4.340 0.022 0.000 0.306 359 R C -0.740 175.569 176.300 0.015 0.000 0.958 359 R CA -0.746 55.363 56.100 0.015 0.000 0.861 359 R CB 1.166 31.478 30.300 0.019 0.000 1.171 359 R HN 0.088 nan 8.270 nan 0.000 0.445 360 D N 1.416 121.829 120.400 0.023 0.000 2.501 360 D HA 0.002 4.655 4.640 0.022 0.000 0.224 360 D C -0.416 175.906 176.300 0.037 0.000 1.202 360 D CA 0.349 54.362 54.000 0.021 0.000 0.829 360 D CB 0.840 41.648 40.800 0.013 0.000 1.023 360 D HN 0.547 nan 8.370 nan 0.000 0.499 361 D N 0.915 121.352 120.400 0.062 0.000 2.886 361 D HA 0.073 4.726 4.640 0.022 0.000 0.355 361 D C -0.030 176.399 176.300 0.215 0.000 1.274 361 D CA -0.326 53.736 54.000 0.103 0.000 0.836 361 D CB 0.018 40.857 40.800 0.065 0.000 1.109 361 D HN 0.063 nan 8.370 nan 0.000 0.488 362 L N 2.176 123.492 121.223 0.154 0.000 2.261 362 L HA 0.372 4.725 4.340 0.022 0.000 0.289 362 L C -0.573 176.411 176.870 0.189 0.000 1.059 362 L CA -0.897 54.026 54.840 0.139 0.000 0.816 362 L CB 0.073 42.148 42.059 0.028 0.000 1.191 362 L HN 0.227 nan 8.230 nan 0.000 0.431 363 Y N 1.595 121.914 120.300 0.033 0.000 2.605 363 Y HA 0.696 5.259 4.550 0.022 0.000 0.343 363 Y C -0.706 175.231 175.900 0.063 0.000 1.036 363 Y CA -1.626 56.497 58.100 0.039 0.000 1.065 363 Y CB 0.996 39.493 38.460 0.061 0.000 1.288 363 Y HN 0.050 nan 8.280 nan 0.000 0.481 364 V N 2.818 122.727 119.914 -0.009 0.000 2.432 364 V HA 0.119 4.252 4.120 0.022 0.000 0.271 364 V C 0.545 176.706 176.094 0.112 0.000 1.046 364 V CA 0.320 62.600 62.300 -0.035 0.000 0.945 364 V CB 0.810 32.615 31.823 -0.030 0.000 0.992 364 V HN 1.050 nan 8.190 nan 0.000 0.471 365 S N 2.905 118.557 115.700 -0.079 0.000 2.406 365 S HA 0.015 4.498 4.470 0.022 0.000 0.228 365 S C 0.504 175.186 174.600 0.135 0.000 1.020 365 S CA 0.694 58.920 58.200 0.043 0.000 0.965 365 S CB -0.058 63.092 63.200 -0.083 0.000 0.798 365 S HN 0.915 nan 8.310 nan 0.000 0.488 366 D N -1.749 118.710 120.400 0.099 0.000 2.798 366 D HA 0.419 5.072 4.640 0.022 0.000 0.265 366 D C -1.985 174.250 176.300 -0.108 0.000 1.223 366 D CA -0.290 53.659 54.000 -0.085 0.000 0.743 366 D CB 1.695 42.230 40.800 -0.442 0.000 1.276 366 D HN 0.111 nan 8.370 nan 0.000 0.421 367 A N 1.692 124.417 122.820 -0.158 0.000 2.311 367 A HA 0.683 5.016 4.320 0.022 0.000 0.306 367 A C -1.409 176.112 177.584 -0.105 0.000 1.189 367 A CA -0.445 51.601 52.037 0.014 0.000 0.791 367 A CB 0.256 19.486 19.000 0.383 0.000 1.172 367 A HN 0.242 nan 8.150 nan 0.000 0.481 368 F N 1.727 121.851 119.950 0.291 0.000 2.427 368 F HA 0.535 5.075 4.527 0.021 0.000 0.346 368 F C 0.310 176.327 175.800 0.361 0.000 1.120 368 F CA -0.093 58.089 58.000 0.303 0.000 1.033 368 F CB 1.723 40.866 39.000 0.238 0.000 1.126 368 F HN 0.744 nan 8.300 nan 0.000 0.462 369 H N 2.702 122.057 119.070 0.476 0.000 2.679 369 H HA 0.607 5.177 4.556 0.022 0.000 0.360 369 H C -1.474 174.138 175.328 0.474 0.000 1.105 369 H CA -0.963 55.323 56.048 0.397 0.000 1.196 369 H CB 1.696 31.628 29.762 0.284 0.000 1.636 369 H HN 0.627 nan 8.280 nan 0.000 0.531 370 K N 3.493 123.767 120.400 -0.210 0.000 2.513 370 K HA 0.764 5.097 4.320 0.022 0.000 0.251 370 K C -1.909 174.641 176.600 -0.083 0.000 0.939 370 K CA -0.762 55.490 56.287 -0.058 0.000 0.793 370 K CB 1.701 34.262 32.500 0.102 0.000 1.241 370 K HN 0.696 nan 8.250 nan 0.000 0.431 371 A N 3.273 126.189 122.820 0.161 0.000 2.401 371 A HA 0.790 5.123 4.320 0.022 0.000 0.310 371 A C -1.885 176.065 177.584 0.610 0.000 1.075 371 A CA -0.607 51.703 52.037 0.455 0.000 0.746 371 A CB 0.865 20.208 19.000 0.573 0.000 1.277 371 A HN 0.633 nan 8.150 nan 0.000 0.425 372 F N 1.366 121.562 119.950 0.410 0.000 2.556 372 F HA 0.730 5.268 4.527 0.017 0.000 0.314 372 F C -1.425 174.358 175.800 -0.028 0.000 1.106 372 F CA -0.918 57.192 58.000 0.183 0.000 0.911 372 F CB 2.029 41.116 39.000 0.145 0.000 1.190 372 F HN 0.558 nan 8.300 nan 0.000 0.448 373 L N 5.362 126.034 121.223 -0.918 0.000 2.516 373 L HA 0.476 4.829 4.340 0.022 0.000 0.267 373 L C -1.663 174.672 176.870 -0.892 0.000 0.957 373 L CA -0.104 54.224 54.840 -0.853 0.000 0.860 373 L CB 1.909 43.240 42.059 -1.214 0.000 1.265 373 L HN 0.707 nan 8.230 nan 0.000 0.403 374 E N 4.015 123.862 120.200 -0.588 0.000 2.155 374 E HA 0.588 4.951 4.350 0.022 0.000 0.264 374 E C -1.757 174.602 176.600 -0.403 0.000 0.886 374 E CA -0.655 55.475 56.400 -0.450 0.000 0.752 374 E CB 1.789 31.383 29.700 -0.176 0.000 1.133 374 E HN 0.502 nan 8.360 nan 0.000 0.414 375 V N 5.739 125.308 119.914 -0.575 0.000 2.384 375 V HA 0.338 4.471 4.120 0.022 0.000 0.287 375 V C -0.024 175.911 176.094 -0.266 0.000 1.020 375 V CA -0.627 61.381 62.300 -0.486 0.000 0.850 375 V CB 1.139 32.478 31.823 -0.807 0.000 0.987 375 V HN 0.761 nan 8.190 nan 0.000 0.436 376 N N 3.374 122.022 118.700 -0.087 0.000 3.379 376 N HA 0.347 5.100 4.740 0.022 0.000 0.350 376 N C 0.498 176.123 175.510 0.193 0.000 1.553 376 N CA -0.798 52.256 53.050 0.005 0.000 0.712 376 N CB 0.821 39.303 38.487 -0.009 0.000 1.880 376 N HN 0.229 nan 8.380 nan 0.000 0.648 377 E N -0.449 119.858 120.200 0.178 0.000 2.208 377 E HA -0.013 4.350 4.350 0.022 0.000 0.193 377 E C 0.972 177.857 176.600 0.475 0.000 0.988 377 E CA 0.937 57.542 56.400 0.341 0.000 0.828 377 E CB 0.049 29.876 29.700 0.212 0.000 0.763 377 E HN 0.484 nan 8.360 nan 0.000 0.478 378 E N -0.517 119.842 120.200 0.266 0.000 2.158 378 E HA 0.081 4.444 4.350 0.022 0.000 0.191 378 E C 1.050 177.686 176.600 0.060 0.000 0.982 378 E CA 1.034 57.543 56.400 0.181 0.000 0.823 378 E CB 0.495 30.233 29.700 0.065 0.000 0.766 378 E HN 0.240 nan 8.360 nan 0.000 0.468 379 G N 0.112 108.800 108.800 -0.186 0.000 2.384 379 G HA2 -0.126 3.847 3.960 0.022 0.000 0.150 379 G HA3 -0.126 3.847 3.960 0.022 0.000 0.150 379 G C -1.047 173.561 174.900 -0.486 0.000 1.269 379 G CA -0.063 44.563 45.100 -0.791 0.000 1.094 379 G HN 0.074 nan 8.290 nan 0.000 0.467 380 S N 0.494 115.984 115.700 -0.349 0.000 2.404 380 S HA 0.521 5.004 4.470 0.022 0.000 0.309 380 S C 0.218 174.602 174.600 -0.360 0.000 1.076 380 S CA 0.886 58.889 58.200 -0.328 0.000 1.095 380 S CB 0.269 63.272 63.200 -0.329 0.000 0.972 380 S HN 1.109 nan 8.310 nan 0.000 0.484 381 E N 1.530 121.594 120.200 -0.227 0.000 2.340 381 E HA -0.181 4.181 4.350 0.022 0.000 0.240 381 E C -0.548 175.975 176.600 -0.128 0.000 1.154 381 E CA 1.085 57.405 56.400 -0.134 0.000 0.717 381 E CB -1.523 28.089 29.700 -0.146 0.000 1.250 381 E HN 0.798 nan 8.360 nan 0.000 0.386 382 A N 0.369 123.124 122.820 -0.108 0.000 2.414 382 A HA 0.795 5.128 4.320 0.022 0.000 0.286 382 A C -0.282 177.281 177.584 -0.034 0.000 1.073 382 A CA 0.016 52.011 52.037 -0.070 0.000 0.727 382 A CB 1.578 20.529 19.000 -0.081 0.000 1.215 382 A HN 0.573 nan 8.150 nan 0.000 0.430 383 A N 2.109 124.921 122.820 -0.014 0.000 2.801 383 A HA 0.746 5.079 4.320 0.022 0.000 0.344 383 A C 0.254 177.845 177.584 0.011 0.000 1.322 383 A CA 0.356 52.394 52.037 0.001 0.000 0.913 383 A CB -0.319 18.684 19.000 0.004 0.000 1.140 383 A HN 2.074 nan 8.150 nan 0.000 0.487 384 A N 0.549 123.382 122.820 0.021 0.000 2.387 384 A HA 0.853 5.186 4.320 0.022 0.000 0.303 384 A C 0.048 177.656 177.584 0.040 0.000 1.145 384 A CA -0.551 51.502 52.037 0.027 0.000 0.801 384 A CB 1.268 20.284 19.000 0.025 0.000 1.342 384 A HN 0.592 nan 8.150 nan 0.000 0.440 385 S N 0.749 116.471 115.700 0.038 0.000 2.475 385 S HA 0.418 4.901 4.470 0.022 0.000 0.249 385 S C -0.592 174.036 174.600 0.046 0.000 1.298 385 S CA -0.138 58.088 58.200 0.044 0.000 1.125 385 S CB 0.113 63.334 63.200 0.035 0.000 1.054 385 S HN 0.603 nan 8.310 nan 0.000 0.484 386 T N 3.840 118.430 114.554 0.060 0.000 2.811 386 T HA 0.465 4.828 4.350 0.022 0.000 0.309 386 T C 0.533 175.266 174.700 0.055 0.000 1.005 386 T CA -0.327 61.806 62.100 0.055 0.000 0.955 386 T CB 0.676 69.581 68.868 0.063 0.000 0.970 386 T HN 0.631 nan 8.240 nan 0.000 0.496 387 A N 3.547 126.391 122.820 0.041 0.000 2.406 387 A HA 0.573 4.905 4.320 0.022 0.000 0.243 387 A C 0.029 177.629 177.584 0.028 0.000 1.082 387 A CA -0.311 51.748 52.037 0.037 0.000 0.786 387 A CB 0.400 19.418 19.000 0.029 0.000 1.029 387 A HN 0.630 nan 8.150 nan 0.000 0.495 388 V N 1.731 121.657 119.914 0.020 0.000 2.638 388 V HA 0.426 4.559 4.120 0.022 0.000 0.306 388 V C -0.734 175.358 176.094 -0.005 0.000 1.052 388 V CA -0.429 61.871 62.300 0.001 0.000 0.885 388 V CB 1.937 33.751 31.823 -0.015 0.000 0.999 388 V HN 0.666 nan 8.190 nan 0.000 0.424 389 V N 6.611 126.519 119.914 -0.011 0.000 2.378 389 V HA 0.520 4.653 4.120 0.022 0.000 0.288 389 V C -0.342 175.739 176.094 -0.022 0.000 1.016 389 V CA -0.306 61.987 62.300 -0.011 0.000 0.840 389 V CB 1.670 33.490 31.823 -0.005 0.000 0.994 389 V HN 0.699 nan 8.190 nan 0.000 0.431 390 I N 4.960 125.514 120.570 -0.026 0.000 2.388 390 I HA 0.592 4.775 4.170 0.022 0.000 0.281 390 I C 0.545 176.647 176.117 -0.025 0.000 1.046 390 I CA -0.258 61.021 61.300 -0.035 0.000 1.187 390 I CB 1.381 39.350 38.000 -0.052 0.000 1.351 390 I HN 0.637 nan 8.210 nan 0.000 0.472 391 A N 4.245 127.051 122.820 -0.022 0.000 2.309 391 A HA 0.652 4.985 4.320 0.022 0.000 0.298 391 A C 1.064 178.637 177.584 -0.018 0.000 1.165 391 A CA 0.139 52.166 52.037 -0.016 0.000 0.821 391 A CB 0.549 19.541 19.000 -0.013 0.000 1.102 391 A HN 1.092 nan 8.150 nan 0.000 0.500 392 G N 1.094 109.886 108.800 -0.014 0.000 2.295 392 G HA2 -0.234 3.739 3.960 0.022 0.000 0.287 392 G HA3 -0.234 3.739 3.960 0.022 0.000 0.287 392 G C 0.193 175.082 174.900 -0.018 0.000 1.055 392 G CA 0.796 45.888 45.100 -0.014 0.000 0.922 392 G HN 1.162 nan 8.290 nan 0.000 0.503 393 R N -0.840 119.648 120.500 -0.019 0.000 2.532 393 R HA 0.704 5.057 4.340 0.022 0.000 0.295 393 R C -0.643 175.648 176.300 -0.015 0.000 0.968 393 R CA -0.162 55.924 56.100 -0.024 0.000 0.916 393 R CB 1.584 31.863 30.300 -0.034 0.000 1.124 393 R HN 0.293 nan 8.270 nan 0.000 0.463 394 S N 5.381 121.072 115.700 -0.016 0.000 2.571 394 S HA 0.322 4.805 4.470 0.022 0.000 0.238 394 S C -0.708 173.885 174.600 -0.012 0.000 1.153 394 S CA -0.735 57.460 58.200 -0.009 0.000 1.141 394 S CB 0.321 63.517 63.200 -0.007 0.000 1.133 394 S HN 0.552 nan 8.310 nan 0.000 0.464 395 L N 2.804 124.021 121.223 -0.010 0.000 2.456 395 L HA 0.457 4.810 4.340 0.022 0.000 0.257 395 L C 1.158 178.025 176.870 -0.006 0.000 1.162 395 L CA -0.982 53.850 54.840 -0.013 0.000 0.808 395 L CB 0.328 42.379 42.059 -0.014 0.000 1.136 395 L HN 0.571 nan 8.230 nan 0.000 0.466 396 N N 2.181 120.876 118.700 -0.009 0.000 2.357 396 N HA -0.033 4.720 4.740 0.022 0.000 0.257 396 N C -1.801 173.710 175.510 0.001 0.000 1.250 396 N CA -0.848 52.199 53.050 -0.005 0.000 0.862 396 N CB 1.199 39.682 38.487 -0.007 0.000 1.066 396 N HN 0.297 nan 8.380 nan 0.000 0.468 397 P HA -0.007 nan 4.420 nan 0.000 0.226 397 P C 0.011 177.316 177.300 0.007 0.000 1.153 397 P CA 0.998 64.103 63.100 0.007 0.000 0.777 397 P CB 0.332 32.035 31.700 0.006 0.000 0.794 398 N N 0.188 118.891 118.700 0.005 0.000 2.321 398 N HA 0.064 4.817 4.740 0.022 0.000 0.242 398 N C 0.321 175.832 175.510 0.002 0.000 1.141 398 N CA -0.168 52.885 53.050 0.004 0.000 0.864 398 N CB 0.405 38.895 38.487 0.004 0.000 1.100 398 N HN 0.346 nan 8.380 nan 0.000 0.510 399 R N -0.199 120.301 120.500 0.000 0.000 2.643 399 R HA 0.229 4.581 4.340 0.022 0.000 0.270 399 R C 0.093 176.382 176.300 -0.019 0.000 1.061 399 R CA -0.314 55.779 56.100 -0.012 0.000 1.107 399 R CB 0.522 30.814 30.300 -0.013 0.000 0.999 399 R HN -0.304 nan 8.270 nan 0.000 0.460 400 V N 2.365 122.247 119.914 -0.053 0.000 2.872 400 V HA 0.058 4.191 4.120 0.022 0.000 0.307 400 V C 0.816 176.860 176.094 -0.084 0.000 1.072 400 V CA 0.247 62.496 62.300 -0.084 0.000 1.148 400 V CB 1.033 32.739 31.823 -0.194 0.000 0.954 400 V HN 1.028 nan 8.190 nan 0.000 0.490 401 T N 1.785 116.322 114.554 -0.029 0.000 2.888 401 T HA 0.662 5.025 4.350 0.022 0.000 0.284 401 T C -0.980 173.767 174.700 0.079 0.000 1.017 401 T CA -0.515 61.611 62.100 0.044 0.000 1.022 401 T CB 1.465 70.382 68.868 0.082 0.000 1.013 401 T HN 0.392 nan 8.240 nan 0.000 0.465 402 F N 2.126 122.057 119.950 -0.031 0.000 2.434 402 F HA 0.564 5.101 4.527 0.017 0.000 0.355 402 F C -0.154 175.677 175.800 0.052 0.000 1.115 402 F CA -0.866 57.121 58.000 -0.023 0.000 1.010 402 F CB 1.194 40.142 39.000 -0.087 0.000 1.234 402 F HN 0.679 nan 8.300 nan 0.000 0.439 403 K N 5.212 125.491 120.400 -0.202 0.000 2.449 403 K HA 0.690 5.023 4.320 0.022 0.000 0.257 403 K C -0.880 175.543 176.600 -0.295 0.000 0.989 403 K CA -0.612 55.608 56.287 -0.111 0.000 0.916 403 K CB 1.248 33.665 32.500 -0.138 0.000 1.136 403 K HN 0.645 nan 8.250 nan 0.000 0.439 404 A N 4.694 127.390 122.820 -0.208 0.000 3.015 404 A HA 0.123 4.456 4.320 0.022 0.000 0.293 404 A C -0.125 177.473 177.584 0.024 0.000 1.572 404 A CA -0.616 51.283 52.037 -0.229 0.000 1.274 404 A CB -0.528 18.221 19.000 -0.419 0.000 1.156 404 A HN 0.848 nan 8.150 nan 0.000 0.562 405 N N 1.451 120.104 118.700 -0.078 0.000 2.328 405 N HA 0.112 4.865 4.740 0.022 0.000 0.247 405 N C -0.115 175.033 175.510 -0.604 0.000 1.165 405 N CA -0.377 52.592 53.050 -0.136 0.000 0.873 405 N CB 0.038 38.516 38.487 -0.016 0.000 1.125 405 N HN 0.735 nan 8.380 nan 0.000 0.513 406 R N -2.027 118.101 120.500 -0.619 0.000 2.629 406 R HA 0.513 4.866 4.340 0.022 0.000 0.266 406 R C -3.338 172.883 176.300 -0.131 0.000 1.051 406 R CA -1.403 54.313 56.100 -0.639 0.000 0.895 406 R CB 0.322 30.466 30.300 -0.260 0.000 1.246 406 R HN -0.238 nan 8.270 nan 0.000 0.459 407 P HA -0.110 nan 4.420 nan 0.000 0.264 407 P C -1.177 176.281 177.300 0.264 0.000 1.156 407 P CA 0.667 63.903 63.100 0.226 0.000 0.756 407 P CB 0.030 31.814 31.700 0.140 0.000 0.764 408 F N 0.348 120.372 119.950 0.123 0.000 2.645 408 F HA 0.604 5.141 4.527 0.015 0.000 0.310 408 F C -1.583 174.290 175.800 0.122 0.000 1.102 408 F CA -1.561 56.509 58.000 0.117 0.000 0.952 408 F CB 0.821 39.900 39.000 0.131 0.000 1.326 408 F HN -0.048 nan 8.300 nan 0.000 0.456 409 L N 2.802 124.218 121.223 0.322 0.000 2.334 409 L HA 0.710 5.063 4.340 0.022 0.000 0.277 409 L C -0.660 176.410 176.870 0.333 0.000 1.075 409 L CA -1.260 53.705 54.840 0.208 0.000 0.804 409 L CB 1.653 43.868 42.059 0.260 0.000 1.174 409 L HN 0.561 nan 8.230 nan 0.000 0.438 410 V N 2.963 122.965 119.914 0.147 0.000 2.448 410 V HA 0.431 4.564 4.120 0.022 0.000 0.295 410 V C -0.693 175.472 176.094 0.118 0.000 1.025 410 V CA -0.447 62.031 62.300 0.296 0.000 0.859 410 V CB 1.567 33.594 31.823 0.341 0.000 0.988 410 V HN 0.367 nan 8.190 nan 0.000 0.431 411 F N 4.727 124.848 119.950 0.285 0.000 2.493 411 F HA 0.602 5.142 4.527 0.021 0.000 0.329 411 F C -0.081 175.887 175.800 0.281 0.000 1.126 411 F CA -0.799 57.340 58.000 0.231 0.000 0.937 411 F CB 1.856 40.953 39.000 0.163 0.000 1.146 411 F HN 0.203 nan 8.300 nan 0.000 0.442 412 I N 5.016 125.836 120.570 0.417 0.000 2.330 412 I HA 0.352 4.535 4.170 0.022 0.000 0.286 412 I C -0.068 176.184 176.117 0.225 0.000 1.025 412 I CA -0.466 61.032 61.300 0.329 0.000 1.197 412 I CB 0.824 38.995 38.000 0.283 0.000 1.358 412 I HN 0.658 nan 8.210 nan 0.000 0.467 413 R N 4.110 124.727 120.500 0.194 0.000 2.832 413 R HA 0.606 4.959 4.340 0.022 0.000 0.271 413 R C -0.477 175.856 176.300 0.056 0.000 0.996 413 R CA -0.808 55.364 56.100 0.120 0.000 0.977 413 R CB 2.289 32.668 30.300 0.132 0.000 1.168 413 R HN 0.312 nan 8.270 nan 0.000 0.482 414 E N 2.473 122.681 120.200 0.013 0.000 2.055 414 E HA 0.106 4.469 4.350 0.022 0.000 0.274 414 E C 0.706 177.293 176.600 -0.023 0.000 0.949 414 E CA -0.356 56.035 56.400 -0.015 0.000 0.775 414 E CB 1.793 31.460 29.700 -0.054 0.000 1.097 414 E HN 0.582 nan 8.360 nan 0.000 0.404 415 V N 6.768 126.679 119.914 -0.004 0.000 2.220 415 V HA -0.191 3.942 4.120 0.022 0.000 0.246 415 V C -0.928 175.123 176.094 -0.071 0.000 1.049 415 V CA 1.750 64.040 62.300 -0.018 0.000 1.003 415 V CB -1.326 30.505 31.823 0.013 0.000 0.634 415 V HN 0.555 nan 8.190 nan 0.000 0.444 416 P HA -0.162 nan 4.420 nan 0.000 0.216 416 P C 1.733 178.880 177.300 -0.254 0.000 1.157 416 P CA 1.662 64.672 63.100 -0.151 0.000 0.880 416 P CB -0.129 31.492 31.700 -0.132 0.000 0.791 417 L N -2.290 118.778 121.223 -0.257 0.000 2.554 417 L HA 0.111 4.464 4.340 0.022 0.000 0.226 417 L C 0.195 176.924 176.870 -0.234 0.000 1.137 417 L CA 0.184 54.807 54.840 -0.362 0.000 0.863 417 L CB -0.893 41.020 42.059 -0.244 0.000 0.985 417 L HN 0.046 nan 8.230 nan 0.000 0.451 418 N N 0.982 119.595 118.700 -0.145 0.000 2.727 418 N HA -0.135 4.618 4.740 0.022 0.000 0.251 418 N C -0.345 175.145 175.510 -0.034 0.000 1.040 418 N CA 0.964 53.963 53.050 -0.084 0.000 0.712 418 N CB -1.193 37.233 38.487 -0.101 0.000 0.912 418 N HN 0.230 nan 8.380 nan 0.000 0.545 419 T N 0.995 115.540 114.554 -0.015 0.000 2.841 419 T HA 0.490 4.853 4.350 0.022 0.000 0.285 419 T C 0.817 175.543 174.700 0.045 0.000 0.991 419 T CA -0.459 61.653 62.100 0.020 0.000 0.966 419 T CB 1.593 70.466 68.868 0.008 0.000 0.962 419 T HN 0.091 nan 8.240 nan 0.000 0.438 420 I N 4.904 125.523 120.570 0.081 0.000 2.329 420 I HA 0.167 4.350 4.170 0.022 0.000 0.295 420 I C 1.297 177.444 176.117 0.049 0.000 1.109 420 I CA -0.096 61.279 61.300 0.125 0.000 1.297 420 I CB 0.279 38.398 38.000 0.198 0.000 1.433 420 I HN 0.695 nan 8.210 nan 0.000 0.509 421 I N 5.316 125.888 120.570 0.004 0.000 2.141 421 I HA -0.092 4.091 4.170 0.022 0.000 0.236 421 I C 0.370 176.276 176.117 -0.353 0.000 1.071 421 I CA 1.427 62.621 61.300 -0.177 0.000 1.345 421 I CB -0.048 37.841 38.000 -0.185 0.000 1.066 421 I HN 0.278 nan 8.210 nan 0.000 0.406 422 F N 0.376 120.323 119.950 -0.006 0.000 2.579 422 F HA 0.619 5.162 4.527 0.027 0.000 0.324 422 F C -0.030 175.685 175.800 -0.141 0.000 1.058 422 F CA -0.907 57.026 58.000 -0.113 0.000 0.944 422 F CB 1.725 40.675 39.000 -0.082 0.000 1.245 422 F HN -0.128 nan 8.300 nan 0.000 0.477 423 M N 0.925 120.457 119.600 -0.113 0.000 2.465 423 M HA 0.914 5.407 4.480 0.022 0.000 0.284 423 M C -1.165 175.006 176.300 -0.216 0.000 1.212 423 M CA -0.360 54.761 55.300 -0.300 0.000 0.910 423 M CB 2.446 34.717 32.600 -0.547 0.000 1.725 423 M HN 0.724 nan 8.290 nan 0.000 0.477 424 G N 1.390 110.101 108.800 -0.148 0.000 2.561 424 G HA2 0.684 4.657 3.960 0.022 0.000 0.310 424 G HA3 0.684 4.657 3.960 0.022 0.000 0.310 424 G C -2.311 172.626 174.900 0.063 0.000 1.292 424 G CA -0.939 44.255 45.100 0.156 0.000 0.811 424 G HN 0.899 nan 8.290 nan 0.000 0.482 425 R N -0.226 120.347 120.500 0.123 0.000 2.522 425 R HA 0.510 4.863 4.340 0.022 0.000 0.283 425 R C -1.791 174.388 176.300 -0.202 0.000 1.074 425 R CA -0.459 55.627 56.100 -0.023 0.000 0.925 425 R CB 2.105 32.488 30.300 0.137 0.000 1.205 425 R HN 0.382 nan 8.270 nan 0.000 0.436 426 V N 4.771 124.351 119.914 -0.557 0.000 2.270 426 V HA 0.303 4.436 4.120 0.022 0.000 0.263 426 V C 0.927 176.785 176.094 -0.395 0.000 1.066 426 V CA 0.173 62.040 62.300 -0.722 0.000 0.857 426 V CB 0.685 31.613 31.823 -1.491 0.000 1.099 426 V HN 0.911 nan 8.190 nan 0.000 0.476 427 A N 4.228 126.943 122.820 -0.176 0.000 2.169 427 A HA 0.276 4.609 4.320 0.022 0.000 0.210 427 A C 0.888 178.473 177.584 0.001 0.000 1.168 427 A CA 0.395 52.443 52.037 0.019 0.000 0.813 427 A CB 0.052 19.068 19.000 0.026 0.000 0.861 427 A HN 0.666 nan 8.150 nan 0.000 0.481 428 N N -0.690 117.861 118.700 -0.248 0.000 2.812 428 N HA 0.201 4.954 4.740 0.022 0.000 0.262 428 N C -2.931 172.329 175.510 -0.416 0.000 1.241 428 N CA -0.989 51.823 53.050 -0.397 0.000 0.854 428 N CB 1.648 40.042 38.487 -0.154 0.000 1.506 428 N HN -0.076 nan 8.380 nan 0.000 0.576 429 P HA 0.261 nan 4.420 nan 0.000 0.267 429 P C -0.087 177.083 177.300 -0.217 0.000 1.289 429 P CA 0.021 62.925 63.100 -0.326 0.000 0.866 429 P CB 0.089 31.611 31.700 -0.297 0.000 1.309 430 c N 0.943 119.388 118.600 -0.259 0.000 2.703 430 c HA 0.172 4.755 4.570 0.022 0.000 0.411 430 c C 1.620 175.663 174.090 -0.079 0.000 1.290 430 c CA -0.541 55.708 56.329 -0.134 0.000 2.054 430 c CB 0.071 42.513 42.510 -0.113 0.000 2.732 430 c HN 0.064 nan 8.230 nan 0.000 0.650 431 V N 0.000 119.886 119.914 -0.047 0.000 2.409 431 V HA 0.000 4.133 4.120 0.022 0.000 0.244 431 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 431 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556