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 1gqo_1_O DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.074 177.300 -0.377 0.000 1.155 1 P CA 0.000 62.938 63.100 -0.269 0.000 0.800 1 P CB 0.000 31.484 31.700 -0.361 0.000 0.726 2 H N 0.423 119.198 119.070 -0.493 0.000 2.609 2 H HA 0.644 5.200 4.556 -0.000 0.000 0.344 2 H C -1.171 173.981 175.328 -0.293 0.000 1.040 2 H CA -0.676 55.161 56.048 -0.353 0.000 1.216 2 H CB 0.909 30.632 29.762 -0.064 0.000 1.529 2 H HN 0.211 nan 8.280 nan 0.000 0.519 3 F N 4.129 124.176 119.950 0.162 0.000 2.507 3 F HA 0.319 4.846 4.527 -0.000 0.000 0.327 3 F C -0.404 175.158 175.800 -0.397 0.000 1.068 3 F CA -1.115 56.838 58.000 -0.079 0.000 0.965 3 F CB 1.992 40.976 39.000 -0.027 0.000 1.192 3 F HN 0.231 nan 8.300 nan 0.000 0.476 4 L N 4.442 125.424 121.223 -0.401 0.000 2.282 4 L HA 0.475 4.814 4.340 -0.000 0.000 0.288 4 L C -1.042 175.651 176.870 -0.295 0.000 1.033 4 L CA -0.808 53.635 54.840 -0.662 0.000 0.807 4 L CB 1.003 42.521 42.059 -0.902 0.000 1.209 4 L HN 0.476 nan 8.230 nan 0.000 0.423 5 I N 6.832 127.223 120.570 -0.299 0.000 2.306 5 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 5 I C -0.070 176.035 176.117 -0.020 0.000 1.036 5 I CA -0.224 60.986 61.300 -0.150 0.000 1.221 5 I CB 1.091 38.920 38.000 -0.284 0.000 1.385 5 I HN 0.489 nan 8.210 nan 0.000 0.472 6 L N 7.399 128.644 121.223 0.037 0.000 2.305 6 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 6 L C -0.571 176.349 176.870 0.083 0.000 1.013 6 L CA -0.327 54.565 54.840 0.087 0.000 0.819 6 L CB 1.111 43.213 42.059 0.071 0.000 1.227 6 L HN 0.535 nan 8.230 nan 0.000 0.417 7 N N 3.211 121.947 118.700 0.060 0.000 2.372 7 N HA 0.403 5.143 4.740 -0.000 0.000 0.285 7 N C -0.049 175.446 175.510 -0.025 0.000 1.008 7 N CA -0.282 52.789 53.050 0.036 0.000 0.880 7 N CB 2.451 40.969 38.487 0.051 0.000 1.239 7 N HN 0.730 nan 8.380 nan 0.000 0.484 8 G N 1.460 110.252 108.800 -0.013 0.000 2.510 8 G HA2 0.367 4.327 3.960 -0.000 0.000 0.280 8 G HA3 0.367 4.327 3.960 -0.000 0.000 0.280 8 G C -2.534 172.347 174.900 -0.031 0.000 1.386 8 G CA -0.983 44.100 45.100 -0.028 0.000 1.047 8 G HN 0.271 nan 8.290 nan 0.000 0.527 9 P HA 0.005 nan 4.420 nan 0.000 0.265 9 P C -0.073 177.218 177.300 -0.016 0.000 1.187 9 P CA 0.287 63.370 63.100 -0.028 0.000 0.766 9 P CB 0.432 32.119 31.700 -0.021 0.000 0.820 10 N N -0.196 118.484 118.700 -0.033 0.000 2.900 10 N HA -0.155 4.585 4.740 -0.000 0.000 0.240 10 N C 0.941 176.411 175.510 -0.067 0.000 0.953 10 N CA 1.041 54.063 53.050 -0.047 0.000 0.950 10 N CB -1.907 36.563 38.487 -0.029 0.000 1.102 10 N HN 0.211 nan 8.380 nan 0.000 0.593 11 V N 2.163 122.052 119.914 -0.042 0.000 2.626 11 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 11 V C 2.234 178.294 176.094 -0.055 0.000 1.067 11 V CA 1.971 64.252 62.300 -0.030 0.000 1.081 11 V CB -0.401 31.435 31.823 0.021 0.000 0.686 11 V HN 0.537 nan 8.190 nan 0.000 0.468 12 N N 0.978 119.638 118.700 -0.066 0.000 2.453 12 N HA -0.198 4.542 4.740 -0.000 0.000 0.183 12 N C 1.538 176.999 175.510 -0.081 0.000 1.041 12 N CA 0.954 53.960 53.050 -0.073 0.000 0.900 12 N CB -0.344 38.100 38.487 -0.071 0.000 0.961 12 N HN 0.364 nan 8.380 nan 0.000 0.443 13 R N 0.023 120.463 120.500 -0.100 0.000 2.317 13 R HA 0.190 4.530 4.340 -0.000 0.000 0.208 13 R C 0.029 176.237 176.300 -0.154 0.000 0.914 13 R CA -0.590 55.441 56.100 -0.115 0.000 1.060 13 R CB -0.304 29.925 30.300 -0.118 0.000 1.015 13 R HN 0.158 nan 8.270 nan 0.000 0.498 14 L N 1.020 122.145 121.223 -0.162 0.000 2.640 14 L HA -0.047 4.293 4.340 -0.000 0.000 0.280 14 L C 1.543 178.352 176.870 -0.101 0.000 1.229 14 L CA 1.684 56.423 54.840 -0.169 0.000 0.919 14 L CB -0.281 41.730 42.059 -0.079 0.000 1.168 14 L HN 0.626 nan 8.230 nan 0.000 0.496 15 G N 1.940 110.688 108.800 -0.086 0.000 2.391 15 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.204 15 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.204 15 G C 0.919 175.794 174.900 -0.042 0.000 1.012 15 G CA 0.426 45.501 45.100 -0.042 0.000 0.651 15 G HN 0.700 nan 8.290 nan 0.000 0.494 16 S N 0.614 116.275 115.700 -0.065 0.000 2.595 16 S HA 0.362 4.832 4.470 -0.000 0.000 0.235 16 S C 0.844 175.424 174.600 -0.033 0.000 0.974 16 S CA 1.361 59.532 58.200 -0.048 0.000 0.942 16 S CB -0.172 62.995 63.200 -0.055 0.000 0.766 16 S HN 1.627 nan 8.310 nan 0.000 0.536 17 R N -2.588 117.896 120.500 -0.026 0.000 2.828 17 R HA 0.508 4.847 4.340 -0.000 0.000 0.280 17 R C -0.781 175.564 176.300 0.075 0.000 1.020 17 R CA -0.365 55.745 56.100 0.017 0.000 0.855 17 R CB -0.695 29.616 30.300 0.018 0.000 1.278 17 R HN 0.230 nan 8.270 nan 0.000 0.495 18 E N -0.405 119.852 120.200 0.094 0.000 2.359 18 E HA -0.124 4.226 4.350 -0.000 0.000 0.157 18 E C -2.067 174.621 176.600 0.147 0.000 1.718 18 E CA 1.001 57.475 56.400 0.124 0.000 0.620 18 E CB -1.658 28.139 29.700 0.162 0.000 1.057 18 E HN 0.572 nan 8.360 nan 0.000 0.322 19 P HA -0.028 nan 4.420 nan 0.000 0.230 19 P C 0.830 178.166 177.300 0.059 0.000 1.158 19 P CA 1.256 64.405 63.100 0.082 0.000 0.769 19 P CB 0.386 32.116 31.700 0.050 0.000 0.807 20 E N -1.029 119.195 120.200 0.039 0.000 2.122 20 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 20 E C 1.848 178.432 176.600 -0.027 0.000 0.977 20 E CA 0.732 57.135 56.400 0.006 0.000 0.820 20 E CB -0.881 28.817 29.700 -0.002 0.000 0.770 20 E HN 0.047 nan 8.360 nan 0.000 0.462 21 V N -0.368 119.521 119.914 -0.042 0.000 2.500 21 V HA -0.019 4.101 4.120 -0.000 0.000 0.243 21 V C 1.093 177.016 176.094 -0.284 0.000 1.039 21 V CA 1.215 63.403 62.300 -0.187 0.000 1.053 21 V CB -0.214 31.468 31.823 -0.234 0.000 0.695 21 V HN 0.184 nan 8.190 nan 0.000 0.463 22 F N 0.249 120.198 119.950 -0.001 0.000 2.654 22 F HA 0.599 5.126 4.527 -0.000 0.000 0.303 22 F C 1.320 177.125 175.800 0.008 0.000 1.099 22 F CA 0.390 58.394 58.000 0.006 0.000 1.270 22 F CB 0.405 39.412 39.000 0.012 0.000 1.024 22 F HN 0.269 nan 8.300 nan 0.000 0.548 23 G N 0.824 109.707 108.800 0.138 0.000 2.846 23 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.660 23 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.660 23 G C 0.322 175.272 174.900 0.083 0.000 1.464 23 G CA -0.600 44.554 45.100 0.091 0.000 0.891 23 G HN 0.212 nan 8.290 nan 0.000 0.552 24 R N 0.349 120.879 120.500 0.050 0.000 2.153 24 R HA 0.132 4.472 4.340 -0.000 0.000 0.218 24 R C 1.858 178.172 176.300 0.024 0.000 1.072 24 R CA 1.310 57.430 56.100 0.034 0.000 0.990 24 R CB -0.292 30.021 30.300 0.021 0.000 0.889 24 R HN 0.761 nan 8.270 nan 0.000 0.452 25 Q N 0.436 120.251 119.800 0.026 0.000 2.492 25 Q HA 0.135 4.475 4.340 -0.000 0.000 0.238 25 Q C 0.114 176.112 176.000 -0.002 0.000 1.045 25 Q CA 0.595 56.404 55.803 0.009 0.000 0.934 25 Q CB 0.559 29.304 28.738 0.013 0.000 1.276 25 Q HN 0.231 nan 8.270 nan 0.000 0.521 26 T N -2.077 112.463 114.554 -0.024 0.000 2.948 26 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 26 T C 0.755 175.421 174.700 -0.056 0.000 1.019 26 T CA -0.906 61.169 62.100 -0.042 0.000 1.013 26 T CB 0.799 69.638 68.868 -0.048 0.000 1.117 26 T HN 0.493 nan 8.240 nan 0.000 0.533 27 L N 0.982 122.162 121.223 -0.071 0.000 2.083 27 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 27 L C 2.585 179.362 176.870 -0.154 0.000 1.083 27 L CA 2.136 56.916 54.840 -0.100 0.000 0.752 27 L CB -1.387 40.618 42.059 -0.091 0.000 0.899 27 L HN 0.957 nan 8.230 nan 0.000 0.433 28 T N -0.624 113.849 114.554 -0.135 0.000 2.746 28 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 28 T C 1.454 176.064 174.700 -0.151 0.000 1.039 28 T CA 1.517 63.523 62.100 -0.156 0.000 1.142 28 T CB -0.410 68.393 68.868 -0.109 0.000 0.866 28 T HN 0.377 nan 8.240 nan 0.000 0.444 29 D N 1.059 121.395 120.400 -0.105 0.000 2.092 29 D HA -0.047 4.593 4.640 -0.000 0.000 0.193 29 D C 2.034 178.273 176.300 -0.101 0.000 0.994 29 D CA 0.872 54.823 54.000 -0.083 0.000 0.828 29 D CB -0.453 40.316 40.800 -0.052 0.000 0.963 29 D HN 0.360 nan 8.370 nan 0.000 0.450 30 I N 0.523 121.024 120.570 -0.115 0.000 2.208 30 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 30 I C 2.361 178.346 176.117 -0.220 0.000 1.097 30 I CA 1.084 62.303 61.300 -0.136 0.000 1.363 30 I CB -0.235 37.683 38.000 -0.137 0.000 1.051 30 I HN 0.014 nan 8.210 nan 0.000 0.413 31 E N 0.620 120.605 120.200 -0.358 0.000 2.077 31 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 31 E C 2.076 178.449 176.600 -0.378 0.000 0.989 31 E CA 2.090 58.083 56.400 -0.677 0.000 0.800 31 E CB 0.070 29.260 29.700 -0.851 0.000 0.746 31 E HN 0.424 nan 8.360 nan 0.000 0.452 32 T N 0.977 115.397 114.554 -0.225 0.000 2.708 32 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 32 T C 1.224 175.903 174.700 -0.035 0.000 1.037 32 T CA 1.411 63.446 62.100 -0.108 0.000 1.146 32 T CB -0.375 68.445 68.868 -0.080 0.000 0.865 32 T HN 0.178 nan 8.240 nan 0.000 0.435 33 D N 1.157 121.537 120.400 -0.032 0.000 2.117 33 D HA -0.005 4.635 4.640 -0.000 0.000 0.197 33 D C 2.103 178.460 176.300 0.094 0.000 0.987 33 D CA 0.709 54.721 54.000 0.021 0.000 0.829 33 D CB -0.404 40.394 40.800 -0.003 0.000 0.961 33 D HN 0.299 nan 8.370 nan 0.000 0.460 34 L N -0.215 121.064 121.223 0.094 0.000 2.201 34 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 34 L C 2.902 179.981 176.870 0.349 0.000 1.105 34 L CA 1.116 56.114 54.840 0.262 0.000 0.775 34 L CB -0.642 41.609 42.059 0.321 0.000 0.913 34 L HN 0.057 nan 8.230 nan 0.000 0.440 35 F N -0.297 119.786 119.950 0.223 0.000 2.128 35 F HA -0.192 4.335 4.527 -0.000 0.000 0.295 35 F C 2.514 178.387 175.800 0.121 0.000 1.100 35 F CA 1.763 59.868 58.000 0.176 0.000 1.260 35 F CB -0.967 38.094 39.000 0.102 0.000 1.009 35 F HN 0.109 nan 8.300 nan 0.000 0.476 36 Q N -0.971 118.893 119.800 0.108 0.000 2.045 36 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 36 Q C 2.152 178.213 176.000 0.101 0.000 0.991 36 Q CA 2.255 58.108 55.803 0.083 0.000 0.851 36 Q CB -0.741 28.047 28.738 0.083 0.000 0.911 36 Q HN 0.716 nan 8.270 nan 0.000 0.418 37 F N 0.908 120.870 119.950 0.020 0.000 2.120 37 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 37 F C 2.054 177.869 175.800 0.024 0.000 1.095 37 F CA 1.511 59.528 58.000 0.029 0.000 1.249 37 F CB -0.432 38.603 39.000 0.058 0.000 0.995 37 F HN 0.044 nan 8.300 nan 0.000 0.480 38 A N -0.236 122.572 122.820 -0.020 0.000 1.898 38 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 38 A C 2.063 179.528 177.584 -0.198 0.000 1.181 38 A CA 1.721 53.693 52.037 -0.110 0.000 0.620 38 A CB -1.188 17.855 19.000 0.070 0.000 0.819 38 A HN 0.369 nan 8.150 nan 0.000 0.442 39 E N -0.718 119.390 120.200 -0.152 0.000 2.085 39 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 39 E C 2.397 178.752 176.600 -0.408 0.000 0.994 39 E CA 1.151 57.422 56.400 -0.215 0.000 0.801 39 E CB -0.707 28.924 29.700 -0.115 0.000 0.743 39 E HN 0.797 nan 8.360 nan 0.000 0.453 40 A N -0.132 122.489 122.820 -0.332 0.000 2.066 40 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 40 A C 2.124 179.469 177.584 -0.397 0.000 1.157 40 A CA 1.494 53.327 52.037 -0.339 0.000 0.670 40 A CB -0.425 18.485 19.000 -0.151 0.000 0.804 40 A HN 0.595 nan 8.150 nan 0.000 0.453 41 L N -1.859 119.119 121.223 -0.409 0.000 2.818 41 L HA 0.420 4.760 4.340 -0.000 0.000 0.243 41 L C 0.725 177.551 176.870 -0.073 0.000 1.185 41 L CA 0.360 55.069 54.840 -0.219 0.000 0.988 41 L CB -2.166 39.671 42.059 -0.369 0.000 1.292 41 L HN 0.642 nan 8.230 nan 0.000 0.519 42 H N -0.242 118.767 119.070 -0.103 0.000 2.394 42 H HA -0.110 4.446 4.556 -0.000 0.000 0.322 42 H C 0.002 175.283 175.328 -0.078 0.000 1.012 42 H CA 1.325 57.327 56.048 -0.076 0.000 1.084 42 H CB -1.482 28.246 29.762 -0.058 0.000 1.597 42 H HN 0.983 nan 8.280 nan 0.000 0.375 43 I N -2.842 117.699 120.570 -0.050 0.000 3.006 43 I HA 0.517 4.687 4.170 -0.000 0.000 0.306 43 I C -0.768 175.300 176.117 -0.081 0.000 1.250 43 I CA -1.414 59.847 61.300 -0.064 0.000 0.996 43 I CB 2.343 40.328 38.000 -0.025 0.000 1.261 43 I HN 0.034 nan 8.210 nan 0.000 0.442 44 Q N 3.648 123.376 119.800 -0.120 0.000 2.306 44 Q HA 0.770 5.110 4.340 -0.000 0.000 0.265 44 Q C -1.422 174.608 176.000 0.050 0.000 1.022 44 Q CA -0.870 54.833 55.803 -0.167 0.000 0.853 44 Q CB 3.153 31.553 28.738 -0.563 0.000 1.327 44 Q HN 0.526 nan 8.270 nan 0.000 0.449 45 L N 1.092 122.362 121.223 0.079 0.000 2.408 45 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 45 L C -0.775 176.112 176.870 0.028 0.000 0.986 45 L CA -0.664 54.214 54.840 0.064 0.000 0.820 45 L CB 2.607 44.615 42.059 -0.086 0.000 1.303 45 L HN 0.612 nan 8.230 nan 0.000 0.411 46 T N 1.853 116.350 114.554 -0.095 0.000 2.841 46 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 46 T C -0.809 173.679 174.700 -0.354 0.000 1.000 46 T CA -0.347 61.726 62.100 -0.044 0.000 0.977 46 T CB 1.109 70.069 68.868 0.153 0.000 0.979 46 T HN 0.090 nan 8.240 nan 0.000 0.446 47 F N 2.687 122.689 119.950 0.087 0.000 2.443 47 F HA 0.741 5.268 4.527 -0.000 0.000 0.335 47 F C -0.314 175.590 175.800 0.173 0.000 1.104 47 F CA -1.082 56.960 58.000 0.071 0.000 1.013 47 F CB 1.211 40.225 39.000 0.023 0.000 1.136 47 F HN 0.466 nan 8.300 nan 0.000 0.470 48 F N 3.625 123.646 119.950 0.118 0.000 2.596 48 F HA 0.450 4.977 4.527 -0.000 0.000 0.311 48 F C -1.416 174.424 175.800 0.067 0.000 1.116 48 F CA -0.461 57.586 58.000 0.078 0.000 0.957 48 F CB 1.609 40.631 39.000 0.037 0.000 1.250 48 F HN 0.394 nan 8.300 nan 0.000 0.444 49 Q N 4.321 123.701 119.800 -0.699 0.000 2.331 49 Q HA 0.599 4.939 4.340 -0.000 0.000 0.272 49 Q C -1.909 173.640 176.000 -0.752 0.000 1.062 49 Q CA -0.312 55.176 55.803 -0.525 0.000 0.806 49 Q CB 2.383 30.983 28.738 -0.231 0.000 1.312 49 Q HN 0.834 nan 8.270 nan 0.000 0.431 50 S N 2.664 118.094 115.700 -0.449 0.000 2.550 50 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 50 S C -0.475 174.093 174.600 -0.053 0.000 1.145 50 S CA -0.482 57.576 58.200 -0.238 0.000 0.852 50 S CB 1.094 64.199 63.200 -0.157 0.000 1.119 50 S HN 0.692 nan 8.310 nan 0.000 0.465 51 N N 1.238 119.961 118.700 0.038 0.000 2.353 51 N HA 0.109 4.849 4.740 -0.000 0.000 0.185 51 N C -0.525 174.924 175.510 -0.102 0.000 1.098 51 N CA 0.324 53.353 53.050 -0.036 0.000 0.872 51 N CB -0.000 38.437 38.487 -0.084 0.000 0.970 51 N HN 0.595 nan 8.380 nan 0.000 0.467 52 H N 0.919 119.979 119.070 -0.016 0.000 2.594 52 H HA 0.065 4.621 4.556 -0.000 0.000 0.304 52 H C 0.921 176.250 175.328 0.002 0.000 1.068 52 H CA -0.125 55.925 56.048 0.004 0.000 1.308 52 H CB 1.985 31.761 29.762 0.023 0.000 1.409 52 H HN 0.242 nan 8.280 nan 0.000 0.460 53 E N 3.405 123.641 120.200 0.061 0.000 2.097 53 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 53 E C 1.998 178.624 176.600 0.043 0.000 1.000 53 E CA 1.345 57.755 56.400 0.018 0.000 0.804 53 E CB -0.121 29.565 29.700 -0.023 0.000 0.740 53 E HN 0.919 nan 8.360 nan 0.000 0.454 54 G N 0.828 109.674 108.800 0.076 0.000 2.440 54 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 54 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 54 G C 1.217 176.145 174.900 0.046 0.000 1.154 54 G CA 1.115 46.246 45.100 0.052 0.000 0.767 54 G HN 0.277 nan 8.290 nan 0.000 0.552 55 D N 0.418 120.884 120.400 0.110 0.000 2.144 55 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 55 D C 2.681 179.079 176.300 0.163 0.000 0.984 55 D CA 0.480 54.571 54.000 0.151 0.000 0.834 55 D CB -0.237 40.721 40.800 0.264 0.000 0.955 55 D HN 0.326 nan 8.370 nan 0.000 0.465 56 L N 0.235 121.536 121.223 0.129 0.000 2.056 56 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 56 L C 2.521 179.391 176.870 -0.001 0.000 1.078 56 L CA 0.671 55.572 54.840 0.102 0.000 0.749 56 L CB -0.416 41.676 42.059 0.055 0.000 0.901 56 L HN 0.027 nan 8.230 nan 0.000 0.433 57 I N 0.158 120.686 120.570 -0.070 0.000 2.127 57 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 57 I C 2.268 178.163 176.117 -0.371 0.000 1.075 57 I CA 1.381 62.542 61.300 -0.231 0.000 1.334 57 I CB -0.492 37.381 38.000 -0.212 0.000 1.040 57 I HN 0.270 nan 8.210 nan 0.000 0.405 58 D N 1.190 121.465 120.400 -0.208 0.000 2.126 58 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 58 D C 2.230 178.478 176.300 -0.087 0.000 1.001 58 D CA 1.875 55.795 54.000 -0.133 0.000 0.841 58 D CB -0.347 40.422 40.800 -0.052 0.000 0.949 58 D HN 0.390 nan 8.370 nan 0.000 0.446 59 A N 0.337 123.114 122.820 -0.072 0.000 1.940 59 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 59 A C 2.425 180.015 177.584 0.010 0.000 1.176 59 A CA 1.126 53.128 52.037 -0.058 0.000 0.631 59 A CB -0.690 18.288 19.000 -0.037 0.000 0.814 59 A HN 0.233 nan 8.150 nan 0.000 0.446 60 I N -1.510 119.056 120.570 -0.006 0.000 2.193 60 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 60 I C 2.400 178.600 176.117 0.138 0.000 1.084 60 I CA 1.478 62.809 61.300 0.052 0.000 1.365 60 I CB -0.623 37.395 38.000 0.030 0.000 1.064 60 I HN 0.461 nan 8.210 nan 0.000 0.410 61 H N 0.417 119.504 119.070 0.028 0.000 2.321 61 H HA -0.222 4.334 4.556 -0.000 0.000 0.295 61 H C 1.905 177.240 175.328 0.012 0.000 1.102 61 H CA 1.544 57.603 56.048 0.019 0.000 1.266 61 H CB -0.013 29.757 29.762 0.013 0.000 1.363 61 H HN 0.409 nan 8.280 nan 0.000 0.492 62 E N 0.245 120.524 120.200 0.131 0.000 2.358 62 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 62 E C 2.288 178.914 176.600 0.044 0.000 1.010 62 E CA 0.366 56.799 56.400 0.054 0.000 0.856 62 E CB 0.166 29.872 29.700 0.011 0.000 0.795 62 E HN 0.438 nan 8.360 nan 0.000 0.504 63 A N 1.344 124.232 122.820 0.113 0.000 1.933 63 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 63 A C 2.026 179.669 177.584 0.097 0.000 1.175 63 A CA 1.610 53.774 52.037 0.211 0.000 0.628 63 A CB -0.382 18.783 19.000 0.275 0.000 0.814 63 A HN 0.197 nan 8.150 nan 0.000 0.444 64 E N 0.363 120.604 120.200 0.068 0.000 2.187 64 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 64 E C 1.436 178.028 176.600 -0.013 0.000 1.004 64 E CA 1.779 58.202 56.400 0.037 0.000 0.813 64 E CB -0.157 29.564 29.700 0.034 0.000 0.736 64 E HN 0.742 nan 8.360 nan 0.000 0.468 65 E N -1.142 119.026 120.200 -0.054 0.000 2.465 65 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 65 E C 1.133 177.630 176.600 -0.171 0.000 1.028 65 E CA -0.010 56.338 56.400 -0.087 0.000 0.899 65 E CB 0.450 30.104 29.700 -0.077 0.000 1.032 65 E HN 0.281 nan 8.360 nan 0.000 0.468 66 Q N -0.952 118.680 119.800 -0.281 0.000 2.181 66 Q HA 0.098 4.438 4.340 -0.000 0.000 0.244 66 Q C -0.455 175.136 176.000 -0.682 0.000 0.745 66 Q CA 0.001 55.479 55.803 -0.541 0.000 0.934 66 Q CB 0.704 28.960 28.738 -0.804 0.000 1.220 66 Q HN 0.112 nan 8.270 nan 0.000 0.478 67 Y N -0.320 119.913 120.300 -0.111 0.000 2.650 67 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 67 Y C 0.895 176.777 175.900 -0.030 0.000 1.082 67 Y CA -0.483 57.539 58.100 -0.130 0.000 1.171 67 Y CB 1.901 40.283 38.460 -0.129 0.000 1.326 67 Y HN 0.034 nan 8.280 nan 0.000 0.513 68 S N -1.247 114.575 115.700 0.204 0.000 2.578 68 S HA 0.636 5.106 4.470 -0.000 0.000 0.231 68 S C 0.162 174.973 174.600 0.352 0.000 0.994 68 S CA 0.079 58.398 58.200 0.199 0.000 0.956 68 S CB 0.309 63.570 63.200 0.102 0.000 0.870 68 S HN 1.051 nan 8.310 nan 0.000 0.494 69 G N 0.709 109.766 108.800 0.428 0.000 2.411 69 G HA2 0.513 4.473 3.960 -0.000 0.000 0.295 69 G HA3 0.513 4.473 3.960 -0.000 0.000 0.295 69 G C -1.859 173.145 174.900 0.174 0.000 1.542 69 G CA -0.936 44.340 45.100 0.293 0.000 0.814 69 G HN 0.249 nan 8.290 nan 0.000 0.557 70 I N 0.493 121.088 120.570 0.041 0.000 2.465 70 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 70 I C -0.393 175.698 176.117 -0.042 0.000 1.014 70 I CA -1.250 60.040 61.300 -0.017 0.000 1.093 70 I CB 2.427 40.426 38.000 -0.001 0.000 1.267 70 I HN 0.201 nan 8.210 nan 0.000 0.431 71 V N 6.668 126.555 119.914 -0.046 0.000 2.311 71 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 71 V C -0.392 175.707 176.094 0.008 0.000 1.022 71 V CA -0.529 61.760 62.300 -0.017 0.000 0.830 71 V CB 1.425 33.273 31.823 0.041 0.000 1.012 71 V HN 0.405 nan 8.190 nan 0.000 0.452 72 L N 5.208 126.413 121.223 -0.030 0.000 2.287 72 L HA 0.642 4.982 4.340 -0.000 0.000 0.287 72 L C -0.230 176.573 176.870 -0.112 0.000 1.022 72 L CA 0.126 54.944 54.840 -0.036 0.000 0.814 72 L CB 1.494 43.532 42.059 -0.035 0.000 1.217 72 L HN 0.571 nan 8.230 nan 0.000 0.420 73 N N 6.732 125.379 118.700 -0.088 0.000 2.706 73 N HA 0.444 5.183 4.740 -0.000 0.000 0.240 73 N C -2.294 173.157 175.510 -0.099 0.000 1.039 73 N CA -2.108 50.824 53.050 -0.198 0.000 0.888 73 N CB 1.571 39.987 38.487 -0.119 0.000 1.128 73 N HN 0.438 nan 8.380 nan 0.000 0.512 74 P HA 0.182 nan 4.420 nan 0.000 0.255 74 P C 0.730 178.027 177.300 -0.005 0.000 1.248 74 P CA 0.358 63.431 63.100 -0.045 0.000 0.807 74 P CB 0.131 31.792 31.700 -0.065 0.000 1.150 75 G N 1.137 109.976 108.800 0.065 0.000 2.601 75 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 75 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 75 G C 1.082 176.039 174.900 0.094 0.000 1.294 75 G CA 0.113 45.283 45.100 0.117 0.000 0.912 75 G HN 0.288 nan 8.290 nan 0.000 0.574 76 A N -0.780 122.114 122.820 0.124 0.000 2.070 76 A HA 0.179 4.499 4.320 -0.000 0.000 0.220 76 A C 2.642 180.232 177.584 0.010 0.000 1.159 76 A CA 2.111 54.264 52.037 0.193 0.000 0.656 76 A CB -0.394 18.838 19.000 0.387 0.000 0.800 76 A HN 1.066 nan 8.150 nan 0.000 0.453 77 L N -0.523 120.607 121.223 -0.154 0.000 2.129 77 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 77 L C 2.827 179.430 176.870 -0.446 0.000 1.087 77 L CA 1.394 55.941 54.840 -0.489 0.000 0.757 77 L CB -0.647 41.190 42.059 -0.369 0.000 0.896 77 L HN 0.548 nan 8.230 nan 0.000 0.434 78 S N -0.426 115.043 115.700 -0.386 0.000 2.389 78 S HA -0.249 4.221 4.470 -0.000 0.000 0.231 78 S C 1.852 176.221 174.600 -0.386 0.000 1.052 78 S CA 1.618 59.576 58.200 -0.404 0.000 1.053 78 S CB -0.346 62.514 63.200 -0.567 0.000 0.886 78 S HN 0.536 nan 8.310 nan 0.000 0.456 79 H N -0.879 118.225 119.070 0.056 0.000 2.551 79 H HA 0.134 4.690 4.556 -0.000 0.000 0.266 79 H C 1.177 176.598 175.328 0.154 0.000 0.977 79 H CA 1.275 57.403 56.048 0.134 0.000 1.163 79 H CB -0.275 29.660 29.762 0.288 0.000 1.381 79 H HN 0.932 nan 8.280 nan 0.000 0.581 80 Y N -3.275 116.954 120.300 -0.117 0.000 2.673 80 Y HA 0.321 4.871 4.550 -0.000 0.000 0.289 80 Y C 0.711 176.435 175.900 -0.294 0.000 0.975 80 Y CA -0.347 57.630 58.100 -0.205 0.000 1.163 80 Y CB 0.089 38.508 38.460 -0.069 0.000 1.425 80 Y HN -0.084 nan 8.280 nan 0.000 0.588 81 S N 1.756 117.134 115.700 -0.536 0.000 3.024 81 S HA 0.132 4.602 4.470 -0.000 0.000 0.316 81 S C 0.330 174.799 174.600 -0.218 0.000 1.197 81 S CA -0.296 57.682 58.200 -0.371 0.000 1.097 81 S CB -0.791 62.173 63.200 -0.393 0.000 1.471 81 S HN 0.474 nan 8.310 nan 0.000 0.543 82 Y N 2.548 122.847 120.300 -0.002 0.000 2.497 82 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 82 Y C 2.344 178.252 175.900 0.013 0.000 1.137 82 Y CA 0.782 58.893 58.100 0.019 0.000 1.285 82 Y CB -0.100 38.384 38.460 0.040 0.000 0.991 82 Y HN 0.790 nan 8.280 nan 0.000 0.556 83 A N 0.081 122.975 122.820 0.123 0.000 1.930 83 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 83 A C 2.083 179.693 177.584 0.044 0.000 1.176 83 A CA 1.155 53.241 52.037 0.081 0.000 0.632 83 A CB -0.724 18.310 19.000 0.057 0.000 0.819 83 A HN 0.470 nan 8.150 nan 0.000 0.445 84 I N -0.765 119.803 120.570 -0.003 0.000 2.394 84 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 84 I C 2.666 178.794 176.117 0.019 0.000 1.136 84 I CA 1.144 62.434 61.300 -0.015 0.000 1.425 84 I CB -0.266 37.698 38.000 -0.060 0.000 1.079 84 I HN 0.379 nan 8.210 nan 0.000 0.425 85 R N 1.242 121.763 120.500 0.036 0.000 2.073 85 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 85 R C 1.592 177.946 176.300 0.089 0.000 1.134 85 R CA 2.188 58.330 56.100 0.070 0.000 0.952 85 R CB -0.302 30.070 30.300 0.119 0.000 0.850 85 R HN 0.246 nan 8.270 nan 0.000 0.433 86 D N 0.349 120.812 120.400 0.105 0.000 2.219 86 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 86 D C 1.671 178.042 176.300 0.118 0.000 0.970 86 D CA 1.215 55.276 54.000 0.102 0.000 0.851 86 D CB -0.105 40.754 40.800 0.099 0.000 0.943 86 D HN 0.399 nan 8.370 nan 0.000 0.488 87 A N 0.341 123.238 122.820 0.128 0.000 1.877 87 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 87 A C 2.461 180.136 177.584 0.151 0.000 1.186 87 A CA 1.120 53.270 52.037 0.187 0.000 0.620 87 A CB -0.739 18.303 19.000 0.070 0.000 0.822 87 A HN 0.143 nan 8.150 nan 0.000 0.443 88 V N -0.307 119.663 119.914 0.095 0.000 2.343 88 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 88 V C 2.758 178.897 176.094 0.074 0.000 1.051 88 V CA 2.322 64.668 62.300 0.077 0.000 1.036 88 V CB -0.728 31.127 31.823 0.053 0.000 0.654 88 V HN 0.546 nan 8.190 nan 0.000 0.451 89 S N 0.355 116.099 115.700 0.072 0.000 2.423 89 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 89 S C 2.035 176.666 174.600 0.052 0.000 1.014 89 S CA 1.505 59.741 58.200 0.060 0.000 0.965 89 S CB -0.256 62.979 63.200 0.058 0.000 0.785 89 S HN 0.808 nan 8.310 nan 0.000 0.495 90 S N 0.970 116.707 115.700 0.060 0.000 2.593 90 S HA 0.204 4.674 4.470 -0.000 0.000 0.217 90 S C 0.522 175.136 174.600 0.023 0.000 0.966 90 S CA -0.543 57.674 58.200 0.028 0.000 0.914 90 S CB -0.752 62.451 63.200 0.005 0.000 0.776 90 S HN 0.575 nan 8.310 nan 0.000 0.523 91 I N -1.720 118.880 120.570 0.050 0.000 3.023 91 I HA 0.658 4.828 4.170 -0.000 0.000 0.312 91 I C 0.945 177.090 176.117 0.047 0.000 1.056 91 I CA -0.760 60.570 61.300 0.050 0.000 1.033 91 I CB 1.877 39.924 38.000 0.078 0.000 1.233 91 I HN 0.046 nan 8.210 nan 0.000 0.462 92 S N 2.601 118.328 115.700 0.045 0.000 2.502 92 S HA 0.338 4.808 4.470 -0.000 0.000 0.215 92 S C 0.665 175.299 174.600 0.057 0.000 1.009 92 S CA -0.464 57.762 58.200 0.044 0.000 0.908 92 S CB -0.402 62.818 63.200 0.033 0.000 0.801 92 S HN 0.547 nan 8.310 nan 0.000 0.505 93 L N 3.054 124.319 121.223 0.070 0.000 2.483 93 L HA 0.313 4.653 4.340 -0.000 0.000 0.276 93 L C -2.164 174.757 176.870 0.084 0.000 1.213 93 L CA -1.709 53.183 54.840 0.087 0.000 0.843 93 L CB -0.331 41.793 42.059 0.108 0.000 1.107 93 L HN 0.119 nan 8.230 nan 0.000 0.487 94 P HA 0.170 nan 4.420 nan 0.000 0.276 94 P C -0.843 176.508 177.300 0.085 0.000 1.235 94 P CA -0.145 63.015 63.100 0.099 0.000 0.772 94 P CB 1.293 33.060 31.700 0.112 0.000 0.871 95 V N 4.392 124.349 119.914 0.072 0.000 2.555 95 V HA 0.357 4.477 4.120 -0.000 0.000 0.302 95 V C 0.151 176.258 176.094 0.021 0.000 1.038 95 V CA -0.725 61.599 62.300 0.040 0.000 0.887 95 V CB 2.354 34.196 31.823 0.032 0.000 0.991 95 V HN 0.267 nan 8.190 nan 0.000 0.434 96 V N 3.563 123.471 119.914 -0.010 0.000 2.407 96 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 96 V C -0.052 175.998 176.094 -0.073 0.000 1.018 96 V CA -0.641 61.628 62.300 -0.052 0.000 0.842 96 V CB 1.668 33.453 31.823 -0.063 0.000 0.996 96 V HN 0.956 nan 8.190 nan 0.000 0.426 97 E N 3.788 123.942 120.200 -0.077 0.000 2.223 97 E HA 0.516 4.866 4.350 -0.000 0.000 0.282 97 E C -1.335 175.170 176.600 -0.159 0.000 1.046 97 E CA -0.227 56.114 56.400 -0.099 0.000 0.857 97 E CB 1.437 31.122 29.700 -0.026 0.000 1.055 97 E HN 0.492 nan 8.360 nan 0.000 0.409 98 V N 5.738 125.465 119.914 -0.312 0.000 2.604 98 V HA 0.330 4.450 4.120 -0.000 0.000 0.305 98 V C -0.627 175.074 176.094 -0.655 0.000 1.043 98 V CA -0.759 61.303 62.300 -0.396 0.000 0.888 98 V CB 1.839 33.369 31.823 -0.489 0.000 0.995 98 V HN 0.712 nan 8.190 nan 0.000 0.429 99 H N 4.339 123.294 119.070 -0.192 0.000 2.679 99 H HA 0.415 4.971 4.556 -0.000 0.000 0.360 99 H C 0.023 175.260 175.328 -0.152 0.000 1.105 99 H CA -0.569 55.393 56.048 -0.144 0.000 1.196 99 H CB 2.616 32.308 29.762 -0.116 0.000 1.636 99 H HN 0.401 nan 8.280 nan 0.000 0.531 100 L N 1.626 122.842 121.223 -0.013 0.000 2.007 100 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 100 L C 1.356 178.180 176.870 -0.076 0.000 1.073 100 L CA 1.169 55.997 54.840 -0.020 0.000 0.744 100 L CB -0.342 41.778 42.059 0.102 0.000 0.898 100 L HN 0.534 nan 8.230 nan 0.000 0.435 101 S N -0.546 115.053 115.700 -0.168 0.000 2.624 101 S HA 0.117 4.587 4.470 -0.000 0.000 0.263 101 S C 0.292 174.751 174.600 -0.235 0.000 1.287 101 S CA -0.693 57.325 58.200 -0.304 0.000 0.990 101 S CB 0.487 63.308 63.200 -0.632 0.000 0.950 101 S HN 0.237 nan 8.310 nan 0.000 0.561 102 N N 1.137 119.698 118.700 -0.231 0.000 2.555 102 N HA 0.158 4.898 4.740 -0.000 0.000 0.244 102 N C 0.893 176.216 175.510 -0.312 0.000 1.114 102 N CA -0.338 52.582 53.050 -0.216 0.000 0.963 102 N CB -0.610 37.802 38.487 -0.124 0.000 1.276 102 N HN 0.699 nan 8.380 nan 0.000 0.510 103 L N 2.587 123.528 121.223 -0.470 0.000 2.081 103 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 103 L C 1.246 177.789 176.870 -0.546 0.000 1.080 103 L CA 1.369 55.890 54.840 -0.531 0.000 0.754 103 L CB -0.594 41.071 42.059 -0.657 0.000 0.893 103 L HN 0.564 nan 8.230 nan 0.000 0.433 104 Y N -0.136 119.952 120.300 -0.354 0.000 2.483 104 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 104 Y C 2.396 177.994 175.900 -0.504 0.000 1.143 104 Y CA 0.412 58.120 58.100 -0.653 0.000 1.289 104 Y CB -0.334 37.872 38.460 -0.423 0.000 0.983 104 Y HN 0.176 nan 8.280 nan 0.000 0.556 105 A N -0.395 122.326 122.820 -0.166 0.000 2.308 105 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 105 A C 1.196 178.748 177.584 -0.053 0.000 1.216 105 A CA -0.215 51.770 52.037 -0.086 0.000 0.864 105 A CB 0.030 18.980 19.000 -0.084 0.000 0.902 105 A HN 0.232 nan 8.150 nan 0.000 0.499 106 R N -0.121 120.346 120.500 -0.055 0.000 2.936 106 R HA 0.442 4.782 4.340 -0.000 0.000 0.218 106 R C -0.642 175.650 176.300 -0.014 0.000 1.528 106 R CA -0.944 55.119 56.100 -0.062 0.000 1.005 106 R CB 0.004 30.205 30.300 -0.165 0.000 2.099 106 R HN 0.201 nan 8.270 nan 0.000 0.527 107 E N 1.660 121.743 120.200 -0.196 0.000 2.467 107 E HA -0.135 4.215 4.350 -0.000 0.000 0.264 107 E C 0.609 176.854 176.600 -0.593 0.000 1.020 107 E CA 0.364 56.576 56.400 -0.313 0.000 0.945 107 E CB 0.378 29.878 29.700 -0.333 0.000 0.942 107 E HN 0.506 nan 8.360 nan 0.000 0.449 108 E N 2.035 121.864 120.200 -0.619 0.000 2.118 108 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 108 E C 1.504 177.688 176.600 -0.694 0.000 0.992 108 E CA 1.353 57.178 56.400 -0.958 0.000 0.804 108 E CB -0.151 29.305 29.700 -0.406 0.000 0.741 108 E HN 0.699 nan 8.360 nan 0.000 0.458 109 F N 0.094 119.827 119.950 -0.362 0.000 2.408 109 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 109 F C 1.761 177.292 175.800 -0.448 0.000 1.090 109 F CA 0.589 58.422 58.000 -0.280 0.000 1.427 109 F CB -0.285 38.604 39.000 -0.184 0.000 1.070 109 F HN -0.159 nan 8.300 nan 0.000 0.549 110 R N -0.143 119.662 120.500 -1.159 0.000 2.313 110 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 110 R C 0.996 177.024 176.300 -0.452 0.000 0.958 110 R CA 0.565 55.936 56.100 -1.216 0.000 1.047 110 R CB -0.698 29.060 30.300 -0.903 0.000 0.955 110 R HN 0.577 nan 8.270 nan 0.000 0.481 111 H N 0.216 119.085 119.070 -0.334 0.000 2.547 111 H HA 0.036 4.592 4.556 -0.000 0.000 0.266 111 H C 0.560 175.936 175.328 0.079 0.000 0.988 111 H CA -0.143 55.879 56.048 -0.044 0.000 1.147 111 H CB 0.350 30.146 29.762 0.057 0.000 1.365 111 H HN 0.091 nan 8.280 nan 0.000 0.589 112 Q N 1.301 121.199 119.800 0.162 0.000 2.331 112 Q HA 0.294 4.634 4.340 -0.000 0.000 0.272 112 Q C -1.451 174.694 176.000 0.242 0.000 1.062 112 Q CA -0.756 55.160 55.803 0.187 0.000 0.806 112 Q CB 2.617 31.443 28.738 0.147 0.000 1.312 112 Q HN 0.052 nan 8.270 nan 0.000 0.431 113 S N 1.947 117.749 115.700 0.169 0.000 2.454 113 S HA 0.406 4.876 4.470 -0.000 0.000 0.306 113 S C 0.643 175.279 174.600 0.060 0.000 1.100 113 S CA -0.164 58.097 58.200 0.102 0.000 1.087 113 S CB 1.097 64.341 63.200 0.073 0.000 1.019 113 S HN 0.664 nan 8.310 nan 0.000 0.480 114 V N 4.069 123.974 119.914 -0.016 0.000 3.608 114 V HA 0.340 4.460 4.120 -0.000 0.000 0.269 114 V C 1.237 177.337 176.094 0.009 0.000 1.245 114 V CA 0.680 62.958 62.300 -0.037 0.000 1.138 114 V CB -0.762 30.851 31.823 -0.350 0.000 0.841 114 V HN 0.848 nan 8.190 nan 0.000 0.451 115 I N 1.019 121.584 120.570 -0.008 0.000 2.867 115 I HA 0.187 4.356 4.170 -0.000 0.000 0.265 115 I C 2.795 178.932 176.117 0.033 0.000 1.162 115 I CA 1.020 62.327 61.300 0.011 0.000 1.471 115 I CB -0.343 37.648 38.000 -0.014 0.000 1.123 115 I HN 0.289 nan 8.210 nan 0.000 0.440 116 A N 1.765 124.609 122.820 0.039 0.000 1.978 116 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 116 A C -0.048 177.560 177.584 0.040 0.000 1.170 116 A CA 1.550 53.611 52.037 0.040 0.000 0.636 116 A CB -1.784 17.247 19.000 0.052 0.000 0.810 116 A HN 0.259 nan 8.150 nan 0.000 0.448 117 P HA -0.104 nan 4.420 nan 0.000 0.219 117 P C 1.259 178.587 177.300 0.046 0.000 1.146 117 P CA 1.774 64.905 63.100 0.051 0.000 0.808 117 P CB -0.082 31.659 31.700 0.068 0.000 0.779 118 V N -5.843 114.100 119.914 0.048 0.000 3.578 118 V HA 0.528 4.648 4.120 -0.000 0.000 0.290 118 V C 0.859 176.977 176.094 0.040 0.000 1.376 118 V CA 0.005 62.333 62.300 0.046 0.000 1.083 118 V CB -0.821 31.035 31.823 0.055 0.000 0.911 118 V HN -0.069 nan 8.190 nan 0.000 0.433 119 A N 0.777 123.616 122.820 0.031 0.000 2.249 119 A HA 0.557 4.877 4.320 -0.000 0.000 0.281 119 A C 1.411 179.006 177.584 0.019 0.000 1.127 119 A CA -0.283 51.769 52.037 0.024 0.000 0.833 119 A CB 0.477 19.482 19.000 0.009 0.000 1.140 119 A HN 0.135 nan 8.150 nan 0.000 0.502 120 K N -0.556 119.853 120.400 0.016 0.000 2.062 120 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 120 K C 0.953 177.509 176.600 -0.074 0.000 1.051 120 K CA 1.390 57.682 56.287 0.008 0.000 0.941 120 K CB -0.192 32.350 32.500 0.069 0.000 0.719 120 K HN 0.904 nan 8.250 nan 0.000 0.440 121 G N -0.446 108.290 108.800 -0.107 0.000 2.427 121 G HA2 0.296 4.256 3.960 -0.000 0.000 0.306 121 G HA3 0.296 4.256 3.960 -0.000 0.000 0.306 121 G C -1.864 172.975 174.900 -0.101 0.000 1.280 121 G CA -0.567 44.456 45.100 -0.129 0.000 0.837 121 G HN 0.045 nan 8.290 nan 0.000 0.482 122 Q N -0.872 118.875 119.800 -0.088 0.000 2.391 122 Q HA 0.650 4.990 4.340 -0.000 0.000 0.279 122 Q C -1.798 174.174 176.000 -0.047 0.000 1.028 122 Q CA -0.766 55.009 55.803 -0.046 0.000 0.836 122 Q CB 2.372 31.125 28.738 0.024 0.000 1.414 122 Q HN 0.557 nan 8.270 nan 0.000 0.397 123 I N 3.052 123.591 120.570 -0.051 0.000 2.447 123 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 123 I C -0.902 175.200 176.117 -0.026 0.000 1.023 123 I CA -0.987 60.283 61.300 -0.050 0.000 1.083 123 I CB 1.930 39.874 38.000 -0.093 0.000 1.245 123 I HN 0.328 nan 8.210 nan 0.000 0.434 124 V N 4.230 124.149 119.914 0.009 0.000 2.789 124 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 124 V C 0.764 176.842 176.094 -0.027 0.000 1.073 124 V CA 0.099 62.397 62.300 -0.003 0.000 0.921 124 V CB 1.675 33.491 31.823 -0.011 0.000 1.009 124 V HN 1.047 nan 8.190 nan 0.000 0.426 125 G N 3.400 112.161 108.800 -0.065 0.000 2.176 125 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 125 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 125 G C 0.379 175.244 174.900 -0.058 0.000 0.979 125 G CA 0.369 45.425 45.100 -0.073 0.000 0.641 125 G HN 0.675 nan 8.290 nan 0.000 0.530 126 L N 1.127 122.318 121.223 -0.053 0.000 2.728 126 L HA 0.462 4.802 4.340 -0.000 0.000 0.235 126 L C 1.811 178.657 176.870 -0.040 0.000 1.197 126 L CA 0.100 54.914 54.840 -0.044 0.000 0.992 126 L CB -0.766 41.268 42.059 -0.041 0.000 1.263 126 L HN 0.885 nan 8.230 nan 0.000 0.484 127 G N 0.938 109.714 108.800 -0.039 0.000 2.633 127 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 127 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 127 G C 0.896 175.799 174.900 0.006 0.000 1.310 127 G CA 0.135 45.230 45.100 -0.008 0.000 0.914 127 G HN 0.315 nan 8.290 nan 0.000 0.569 128 A N -1.289 121.573 122.820 0.070 0.000 2.019 128 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 128 A C 2.139 179.793 177.584 0.116 0.000 1.164 128 A CA 2.487 54.624 52.037 0.166 0.000 0.644 128 A CB -0.508 18.578 19.000 0.144 0.000 0.805 128 A HN 1.261 nan 8.150 nan 0.000 0.449 129 E N 0.271 120.484 120.200 0.021 0.000 2.187 129 E HA -0.156 4.193 4.350 -0.000 0.000 0.199 129 E C 1.903 178.478 176.600 -0.042 0.000 1.004 129 E CA 1.559 57.940 56.400 -0.031 0.000 0.813 129 E CB -0.827 28.852 29.700 -0.034 0.000 0.736 129 E HN 0.464 nan 8.360 nan 0.000 0.468 130 G N -0.979 107.785 108.800 -0.060 0.000 2.475 130 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 130 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 130 G C 1.238 176.060 174.900 -0.130 0.000 1.125 130 G CA 1.156 46.184 45.100 -0.121 0.000 0.755 130 G HN 0.398 nan 8.290 nan 0.000 0.565 131 Y N 0.621 120.881 120.300 -0.067 0.000 2.181 131 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 131 Y C 2.960 178.809 175.900 -0.086 0.000 1.146 131 Y CA 1.591 59.656 58.100 -0.059 0.000 1.164 131 Y CB 0.012 38.458 38.460 -0.024 0.000 0.982 131 Y HN 0.110 nan 8.280 nan 0.000 0.515 132 K N 0.044 120.424 120.400 -0.035 0.000 2.025 132 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 132 K C 1.916 178.485 176.600 -0.052 0.000 1.049 132 K CA 1.302 57.426 56.287 -0.271 0.000 0.933 132 K CB -0.333 31.818 32.500 -0.582 0.000 0.714 132 K HN 0.293 nan 8.250 nan 0.000 0.438 133 L N 0.418 121.621 121.223 -0.034 0.000 2.046 133 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 133 L C 2.573 179.473 176.870 0.051 0.000 1.077 133 L CA 1.144 55.995 54.840 0.019 0.000 0.747 133 L CB -0.606 41.448 42.059 -0.007 0.000 0.896 133 L HN 0.187 nan 8.230 nan 0.000 0.432 134 A N -0.355 122.476 122.820 0.018 0.000 1.930 134 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 134 A C 2.357 179.952 177.584 0.018 0.000 1.175 134 A CA 1.453 53.503 52.037 0.021 0.000 0.627 134 A CB -0.710 18.271 19.000 -0.033 0.000 0.815 134 A HN 0.183 nan 8.150 nan 0.000 0.443 135 V N -0.022 119.909 119.914 0.029 0.000 2.407 135 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 135 V C 2.639 178.765 176.094 0.054 0.000 1.055 135 V CA 2.185 64.479 62.300 -0.010 0.000 1.049 135 V CB -0.761 31.199 31.823 0.228 0.000 0.662 135 V HN 0.532 nan 8.190 nan 0.000 0.455 136 R N -1.178 119.418 120.500 0.160 0.000 2.081 136 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 136 R C 2.340 178.697 176.300 0.095 0.000 1.131 136 R CA 1.986 58.180 56.100 0.157 0.000 0.960 136 R CB -0.544 29.865 30.300 0.182 0.000 0.856 136 R HN 0.632 nan 8.270 nan 0.000 0.436 137 Y N 1.277 121.575 120.300 -0.003 0.000 2.165 137 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 137 Y C 1.854 177.729 175.900 -0.041 0.000 1.155 137 Y CA 1.323 59.412 58.100 -0.019 0.000 1.164 137 Y CB -0.232 38.207 38.460 -0.035 0.000 0.978 137 Y HN -0.075 nan 8.280 nan 0.000 0.513 138 L N 0.038 121.129 121.223 -0.221 0.000 2.046 138 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 138 L C 2.461 179.233 176.870 -0.163 0.000 1.077 138 L CA 1.545 56.169 54.840 -0.360 0.000 0.747 138 L CB -1.344 40.293 42.059 -0.703 0.000 0.896 138 L HN 0.356 nan 8.230 nan 0.000 0.432 139 L N -0.818 120.396 121.223 -0.015 0.000 2.046 139 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 139 L C 2.541 179.417 176.870 0.011 0.000 1.077 139 L CA 1.531 56.455 54.840 0.139 0.000 0.747 139 L CB -0.519 41.642 42.059 0.170 0.000 0.896 139 L HN 0.437 nan 8.230 nan 0.000 0.432 140 S N -1.618 114.040 115.700 -0.070 0.000 2.537 140 S HA -0.094 4.376 4.470 -0.000 0.000 0.240 140 S C 0.993 175.484 174.600 -0.183 0.000 0.981 140 S CA 0.569 58.706 58.200 -0.104 0.000 0.948 140 S CB -0.107 63.041 63.200 -0.087 0.000 0.759 140 S HN 0.367 nan 8.310 nan 0.000 0.531 141 Q N 0.000 119.647 119.800 -0.255 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.667 55.803 -0.227 0.000 1.022 141 Q CB 0.000 28.494 28.738 -0.406 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481