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 2pbq_1_B DATA FIRST_RESID 4 DATA SEQUENCE KKAVIGVVTI SDXXXXXXXE DISGKAIIDY LKDVIITPFE VEYRVIPDER DATA SEQUENCE DLIEKTLIEL ADEKGCSLIL TTGGTGPAPR DVTPEATEAV CEKMLPGFGE DATA SEQUENCE LMRQVSLKQV PTAILSRQTA GIRGSCLIVN LPGKPQSIKV CLDAVMPAIP DATA SEQUENCE YCIDLIGGAY IDTDPNKVKA FR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.641 176.600 0.068 0.000 0.988 4 K CA 0.000 56.318 56.287 0.052 0.000 0.838 4 K CB 0.000 32.526 32.500 0.043 0.000 1.064 5 K N 2.256 122.693 120.400 0.061 0.000 2.350 5 K HA 0.418 4.737 4.320 -0.002 0.000 0.279 5 K C -0.207 176.445 176.600 0.087 0.000 1.027 5 K CA 0.147 56.477 56.287 0.071 0.000 0.969 5 K CB 1.192 33.725 32.500 0.056 0.000 0.954 5 K HN 0.299 nan 8.250 nan 0.000 0.474 6 A N 3.172 126.062 122.820 0.116 0.000 2.310 6 A HA 0.352 4.671 4.320 -0.002 0.000 0.300 6 A C -0.412 177.270 177.584 0.162 0.000 1.269 6 A CA -0.611 51.506 52.037 0.133 0.000 0.909 6 A CB 0.142 19.238 19.000 0.160 0.000 1.144 6 A HN 0.439 nan 8.150 nan 0.000 0.540 7 V N 4.621 124.609 119.914 0.125 0.000 2.540 7 V HA 0.443 4.562 4.120 -0.002 0.000 0.302 7 V C -0.256 175.910 176.094 0.121 0.000 1.035 7 V CA -0.275 62.105 62.300 0.135 0.000 0.873 7 V CB 1.529 33.406 31.823 0.089 0.000 0.992 7 V HN 0.754 nan 8.190 nan 0.000 0.428 8 I N 3.411 124.079 120.570 0.164 0.000 2.406 8 I HA 0.620 4.788 4.170 -0.002 0.000 0.290 8 I C 0.747 176.934 176.117 0.117 0.000 0.999 8 I CA -0.377 60.990 61.300 0.111 0.000 1.124 8 I CB 1.984 40.032 38.000 0.079 0.000 1.289 8 I HN 0.736 nan 8.210 nan 0.000 0.441 9 G N 5.179 114.026 108.800 0.079 0.000 2.377 9 G HA2 0.576 4.535 3.960 -0.002 0.000 0.299 9 G HA3 0.576 4.535 3.960 -0.002 0.000 0.299 9 G C -0.870 174.086 174.900 0.092 0.000 1.150 9 G CA -0.288 44.862 45.100 0.084 0.000 0.847 9 G HN 0.350 nan 8.290 nan 0.000 0.501 10 V N 2.400 122.397 119.914 0.137 0.000 2.447 10 V HA 0.354 4.472 4.120 -0.002 0.000 0.292 10 V C -0.449 175.745 176.094 0.168 0.000 1.021 10 V CA -0.616 61.784 62.300 0.166 0.000 0.850 10 V CB 1.638 33.600 31.823 0.231 0.000 1.005 10 V HN 0.550 nan 8.190 nan 0.000 0.426 11 V N 3.718 123.684 119.914 0.087 0.000 2.378 11 V HA 0.441 4.559 4.120 -0.002 0.000 0.288 11 V C 0.280 176.390 176.094 0.027 0.000 1.016 11 V CA -0.319 61.994 62.300 0.022 0.000 0.840 11 V CB 2.015 33.835 31.823 -0.005 0.000 0.994 11 V HN 0.854 nan 8.190 nan 0.000 0.431 12 T N 6.745 121.299 114.554 0.000 0.000 2.744 12 T HA 0.599 4.948 4.350 -0.002 0.000 0.291 12 T C -0.107 174.582 174.700 -0.018 0.000 0.957 12 T CA 0.026 62.139 62.100 0.021 0.000 1.002 12 T CB 0.388 69.293 68.868 0.062 0.000 0.919 12 T HN 0.410 nan 8.240 nan 0.000 0.468 13 I N 3.185 123.752 120.570 -0.006 0.000 2.328 13 I HA 0.486 4.655 4.170 -0.002 0.000 0.287 13 I C 0.074 176.187 176.117 -0.007 0.000 1.012 13 I CA -0.248 61.044 61.300 -0.014 0.000 1.195 13 I CB 1.058 39.051 38.000 -0.012 0.000 1.350 13 I HN 0.519 nan 8.210 nan 0.000 0.464 14 S N 3.912 119.606 115.700 -0.010 0.000 2.583 14 S HA 0.192 4.660 4.470 -0.002 0.000 0.294 14 S C -0.997 173.598 174.600 -0.008 0.000 1.121 14 S CA -0.963 57.234 58.200 -0.005 0.000 0.910 14 S CB 1.641 64.843 63.200 0.003 0.000 1.102 14 S HN 0.498 nan 8.310 nan 0.000 0.451 24 D N 2.614 123.058 120.400 0.073 0.000 2.460 24 D HA 0.328 4.967 4.640 -0.002 0.000 0.268 24 D C 0.464 176.801 176.300 0.062 0.000 1.153 24 D CA -0.326 53.729 54.000 0.093 0.000 0.929 24 D CB 0.203 41.116 40.800 0.188 0.000 1.015 24 D HN 0.502 nan 8.370 nan 0.000 0.502 25 I N 0.550 121.147 120.570 0.044 0.000 2.127 25 I HA -0.273 3.895 4.170 -0.002 0.000 0.241 25 I C 2.151 178.288 176.117 0.034 0.000 1.075 25 I CA 0.767 62.085 61.300 0.031 0.000 1.334 25 I CB -0.138 37.877 38.000 0.026 0.000 1.040 25 I HN 0.226 nan 8.210 nan 0.000 0.405 26 S N 0.864 116.589 115.700 0.041 0.000 2.353 26 S HA -0.161 4.308 4.470 -0.002 0.000 0.222 26 S C 2.148 176.779 174.600 0.053 0.000 1.035 26 S CA 1.551 59.775 58.200 0.041 0.000 1.025 26 S CB -0.947 62.277 63.200 0.040 0.000 0.902 26 S HN 0.654 nan 8.310 nan 0.000 0.440 27 G N 1.308 110.160 108.800 0.088 0.000 2.422 27 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 27 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 27 G C 1.375 176.278 174.900 0.006 0.000 1.146 27 G CA 1.227 46.395 45.100 0.114 0.000 0.769 27 G HN 0.460 nan 8.290 nan 0.000 0.547 28 K N 0.601 120.992 120.400 -0.015 0.000 2.057 28 K HA 0.088 4.406 4.320 -0.002 0.000 0.207 28 K C 2.795 179.395 176.600 0.001 0.000 1.049 28 K CA 1.376 57.637 56.287 -0.044 0.000 0.931 28 K CB -0.390 32.095 32.500 -0.025 0.000 0.714 28 K HN 0.185 nan 8.250 nan 0.000 0.440 29 A N 0.880 123.714 122.820 0.024 0.000 1.908 29 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 29 A C 2.142 179.772 177.584 0.077 0.000 1.181 29 A CA 1.811 53.877 52.037 0.048 0.000 0.627 29 A CB -0.704 18.318 19.000 0.037 0.000 0.818 29 A HN 0.359 nan 8.150 nan 0.000 0.445 30 I N -0.417 120.186 120.570 0.054 0.000 2.202 30 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 30 I C 2.324 178.509 176.117 0.113 0.000 1.091 30 I CA 1.323 62.664 61.300 0.067 0.000 1.368 30 I CB -0.370 37.657 38.000 0.044 0.000 1.058 30 I HN 0.306 nan 8.210 nan 0.000 0.410 31 I N 0.729 121.338 120.570 0.065 0.000 2.163 31 I HA -0.313 3.855 4.170 -0.002 0.000 0.243 31 I C 2.115 178.292 176.117 0.100 0.000 1.085 31 I CA 1.417 62.757 61.300 0.067 0.000 1.347 31 I CB -0.582 37.396 38.000 -0.038 0.000 1.044 31 I HN 0.253 nan 8.210 nan 0.000 0.408 32 D N 0.144 120.590 120.400 0.077 0.000 2.123 32 D HA -0.241 4.398 4.640 -0.002 0.000 0.196 32 D C 1.935 178.295 176.300 0.101 0.000 0.992 32 D CA 1.430 55.474 54.000 0.073 0.000 0.833 32 D CB -0.469 40.365 40.800 0.056 0.000 0.954 32 D HN 0.375 nan 8.370 nan 0.000 0.455 33 Y N 1.431 121.743 120.300 0.020 0.000 2.097 33 Y HA -0.203 4.348 4.550 0.002 0.000 0.282 33 Y C 2.326 178.235 175.900 0.015 0.000 1.152 33 Y CA 1.430 59.538 58.100 0.014 0.000 1.136 33 Y CB -0.391 38.072 38.460 0.005 0.000 0.975 33 Y HN -0.098 nan 8.280 nan 0.000 0.498 34 L N 0.049 121.408 121.223 0.227 0.000 2.012 34 L HA -0.290 4.049 4.340 -0.002 0.000 0.210 34 L C 2.476 179.412 176.870 0.110 0.000 1.073 34 L CA 1.559 56.456 54.840 0.095 0.000 0.748 34 L CB -0.608 41.501 42.059 0.084 0.000 0.891 34 L HN 0.148 nan 8.230 nan 0.000 0.431 35 K N -0.296 120.238 120.400 0.223 0.000 2.209 35 K HA -0.203 4.116 4.320 -0.002 0.000 0.204 35 K C 1.644 178.295 176.600 0.085 0.000 1.048 35 K CA 1.484 57.911 56.287 0.233 0.000 0.940 35 K CB -0.384 32.196 32.500 0.134 0.000 0.729 35 K HN 0.336 nan 8.250 nan 0.000 0.451 36 D N 0.255 120.643 120.400 -0.020 0.000 2.137 36 D HA -0.115 4.523 4.640 -0.002 0.000 0.202 36 D C 1.750 177.965 176.300 -0.143 0.000 0.970 36 D CA 1.023 54.968 54.000 -0.092 0.000 0.837 36 D CB 0.400 41.112 40.800 -0.146 0.000 0.981 36 D HN 0.022 nan 8.370 nan 0.000 0.475 37 V N -1.031 118.737 119.914 -0.243 0.000 2.992 37 V HA 0.276 4.394 4.120 -0.002 0.000 0.250 37 V C 1.111 177.135 176.094 -0.117 0.000 1.090 37 V CA -0.030 62.132 62.300 -0.230 0.000 1.101 37 V CB -0.451 31.136 31.823 -0.393 0.000 0.743 37 V HN 0.017 nan 8.190 nan 0.000 0.468 38 I N 1.956 122.473 120.570 -0.087 0.000 2.496 38 I HA 0.242 4.410 4.170 -0.002 0.000 0.285 38 I C 1.171 177.330 176.117 0.071 0.000 1.080 38 I CA 0.113 61.380 61.300 -0.054 0.000 1.404 38 I CB 1.355 39.216 38.000 -0.232 0.000 1.403 38 I HN 0.333 nan 8.210 nan 0.000 0.539 39 I N 1.119 121.722 120.570 0.054 0.000 4.139 39 I HA 0.171 4.339 4.170 -0.002 0.000 0.335 39 I C 0.667 176.851 176.117 0.112 0.000 1.327 39 I CA -0.204 61.142 61.300 0.078 0.000 1.112 39 I CB 0.209 38.234 38.000 0.042 0.000 1.058 39 I HN 0.530 nan 8.210 nan 0.000 0.396 40 T N 0.603 115.239 114.554 0.137 0.000 2.927 40 T HA 0.509 4.858 4.350 -0.002 0.000 0.281 40 T C -2.455 172.396 174.700 0.253 0.000 0.998 40 T CA -1.741 60.462 62.100 0.171 0.000 1.019 40 T CB 0.993 69.951 68.868 0.150 0.000 1.061 40 T HN 0.015 nan 8.240 nan 0.000 0.518 41 P HA 0.353 nan 4.420 nan 0.000 0.271 41 P C -1.018 176.436 177.300 0.258 0.000 1.216 41 P CA -0.232 62.960 63.100 0.153 0.000 0.771 41 P CB -0.031 31.722 31.700 0.088 0.000 0.864 42 F N -0.475 119.491 119.950 0.027 0.000 2.719 42 F HA 0.606 5.131 4.527 -0.002 0.000 0.309 42 F C -1.367 174.446 175.800 0.023 0.000 1.138 42 F CA -1.045 56.971 58.000 0.026 0.000 0.943 42 F CB 1.292 40.305 39.000 0.023 0.000 1.304 42 F HN 0.054 nan 8.300 nan 0.000 0.445 43 E N 1.495 121.742 120.200 0.079 0.000 2.263 43 E HA 0.663 5.012 4.350 -0.002 0.000 0.264 43 E C -1.336 175.362 176.600 0.163 0.000 0.923 43 E CA -0.972 55.417 56.400 -0.019 0.000 0.802 43 E CB 2.887 32.594 29.700 0.011 0.000 1.228 43 E HN 0.562 nan 8.360 nan 0.000 0.417 44 V N 2.063 122.036 119.914 0.098 0.000 2.495 44 V HA 0.231 4.350 4.120 -0.002 0.000 0.298 44 V C -0.266 175.905 176.094 0.128 0.000 1.031 44 V CA -0.711 61.688 62.300 0.165 0.000 0.871 44 V CB 1.787 33.710 31.823 0.166 0.000 0.988 44 V HN 0.436 nan 8.190 nan 0.000 0.432 45 E N 3.685 123.968 120.200 0.140 0.000 2.092 45 E HA 0.285 4.633 4.350 -0.002 0.000 0.271 45 E C -1.425 175.284 176.600 0.182 0.000 0.919 45 E CA -0.486 55.990 56.400 0.127 0.000 0.760 45 E CB 1.807 31.559 29.700 0.086 0.000 1.106 45 E HN 0.582 nan 8.360 nan 0.000 0.408 46 Y N 4.132 124.452 120.300 0.034 0.000 2.330 46 Y HA 0.383 4.931 4.550 -0.003 0.000 0.336 46 Y C -0.602 175.310 175.900 0.020 0.000 1.036 46 Y CA -0.682 57.436 58.100 0.030 0.000 1.125 46 Y CB 0.741 39.219 38.460 0.031 0.000 1.194 46 Y HN 0.235 nan 8.280 nan 0.000 0.469 47 R N 4.939 125.222 120.500 -0.360 0.000 2.621 47 R HA 0.603 4.941 4.340 -0.002 0.000 0.284 47 R C -1.873 174.139 176.300 -0.481 0.000 0.998 47 R CA -1.057 54.815 56.100 -0.380 0.000 0.895 47 R CB 1.935 32.145 30.300 -0.151 0.000 1.195 47 R HN 0.503 nan 8.270 nan 0.000 0.450 48 V N 5.002 124.665 119.914 -0.417 0.000 2.376 48 V HA 0.530 4.648 4.120 -0.002 0.000 0.287 48 V C 0.211 176.216 176.094 -0.148 0.000 1.015 48 V CA -0.668 61.467 62.300 -0.274 0.000 0.834 48 V CB 1.489 33.155 31.823 -0.262 0.000 1.001 48 V HN 0.676 nan 8.190 nan 0.000 0.428 49 I N 3.348 123.859 120.570 -0.098 0.000 3.042 49 I HA 0.812 4.980 4.170 -0.002 0.000 0.310 49 I C -2.668 173.424 176.117 -0.042 0.000 1.117 49 I CA -2.670 58.592 61.300 -0.064 0.000 1.003 49 I CB 2.768 40.734 38.000 -0.057 0.000 1.228 49 I HN 0.329 nan 8.210 nan 0.000 0.443 50 P HA 0.110 nan 4.420 nan 0.000 0.277 50 P C -0.941 176.348 177.300 -0.019 0.000 1.271 50 P CA -0.146 62.941 63.100 -0.022 0.000 0.795 50 P CB 0.599 32.288 31.700 -0.019 0.000 1.101 51 D N 1.251 121.643 120.400 -0.014 0.000 2.688 51 D HA 0.108 4.747 4.640 -0.002 0.000 0.228 51 D C -0.133 176.161 176.300 -0.011 0.000 1.116 51 D CA 0.617 54.610 54.000 -0.012 0.000 1.023 51 D CB 0.037 40.832 40.800 -0.008 0.000 1.100 51 D HN 0.196 nan 8.370 nan 0.000 0.487 52 E N 0.965 121.157 120.200 -0.013 0.000 2.220 52 E HA 0.099 4.448 4.350 -0.002 0.000 0.256 52 E C 0.975 177.567 176.600 -0.013 0.000 0.881 52 E CA -0.462 55.931 56.400 -0.012 0.000 0.766 52 E CB 2.137 31.829 29.700 -0.013 0.000 1.187 52 E HN 0.205 nan 8.360 nan 0.000 0.419 53 R N 2.870 123.363 120.500 -0.012 0.000 2.134 53 R HA -0.237 4.102 4.340 -0.002 0.000 0.248 53 R C 1.420 177.712 176.300 -0.013 0.000 1.143 53 R CA 2.248 58.340 56.100 -0.012 0.000 0.957 53 R CB 0.113 30.406 30.300 -0.011 0.000 0.867 53 R HN 0.480 nan 8.270 nan 0.000 0.441 54 D N 0.074 120.466 120.400 -0.012 0.000 2.117 54 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 54 D C 2.016 178.307 176.300 -0.014 0.000 0.987 54 D CA 1.278 55.271 54.000 -0.012 0.000 0.829 54 D CB 0.057 40.850 40.800 -0.011 0.000 0.961 54 D HN 0.352 nan 8.370 nan 0.000 0.460 55 L N 0.475 121.689 121.223 -0.015 0.000 2.093 55 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 55 L C 2.675 179.533 176.870 -0.021 0.000 1.085 55 L CA 0.509 55.338 54.840 -0.018 0.000 0.755 55 L CB -0.297 41.750 42.059 -0.020 0.000 0.904 55 L HN 0.063 nan 8.230 nan 0.000 0.435 56 I N -0.217 120.341 120.570 -0.020 0.000 2.202 56 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 56 I C 2.454 178.559 176.117 -0.020 0.000 1.091 56 I CA 1.288 62.575 61.300 -0.021 0.000 1.368 56 I CB -0.293 37.696 38.000 -0.019 0.000 1.058 56 I HN 0.265 nan 8.210 nan 0.000 0.410 57 E N 1.065 121.254 120.200 -0.018 0.000 2.058 57 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 57 E C 2.192 178.783 176.600 -0.016 0.000 0.997 57 E CA 1.316 57.706 56.400 -0.017 0.000 0.801 57 E CB -0.025 29.666 29.700 -0.015 0.000 0.746 57 E HN 0.417 nan 8.360 nan 0.000 0.450 58 K N -0.042 120.348 120.400 -0.016 0.000 2.097 58 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 58 K C 2.262 178.852 176.600 -0.016 0.000 1.049 58 K CA 1.426 57.704 56.287 -0.015 0.000 0.933 58 K CB -0.090 32.402 32.500 -0.014 0.000 0.717 58 K HN 0.057 nan 8.250 nan 0.000 0.442 59 T N 1.962 116.505 114.554 -0.019 0.000 2.737 59 T HA -0.082 4.267 4.350 -0.002 0.000 0.265 59 T C 1.857 176.547 174.700 -0.016 0.000 1.038 59 T CA 1.014 63.101 62.100 -0.021 0.000 1.144 59 T CB -0.173 68.678 68.868 -0.029 0.000 0.866 59 T HN 0.100 nan 8.240 nan 0.000 0.434 60 L N 0.282 121.495 121.223 -0.017 0.000 2.046 60 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 60 L C 2.455 179.317 176.870 -0.013 0.000 1.077 60 L CA 1.240 56.071 54.840 -0.016 0.000 0.747 60 L CB -0.603 41.443 42.059 -0.020 0.000 0.896 60 L HN 0.268 nan 8.230 nan 0.000 0.432 61 I N -0.571 119.991 120.570 -0.013 0.000 2.315 61 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 61 I C 2.756 178.868 176.117 -0.007 0.000 1.117 61 I CA 1.074 62.367 61.300 -0.011 0.000 1.404 61 I CB -0.334 37.659 38.000 -0.011 0.000 1.071 61 I HN 0.351 nan 8.210 nan 0.000 0.419 62 E N 1.536 121.732 120.200 -0.007 0.000 2.051 62 E HA -0.214 4.134 4.350 -0.002 0.000 0.192 62 E C 2.321 178.922 176.600 0.001 0.000 0.991 62 E CA 1.428 57.826 56.400 -0.004 0.000 0.799 62 E CB -0.074 29.622 29.700 -0.006 0.000 0.748 62 E HN 0.477 nan 8.360 nan 0.000 0.449 63 L N 0.283 121.507 121.223 0.001 0.000 2.056 63 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 63 L C 2.764 179.639 176.870 0.009 0.000 1.078 63 L CA 1.243 56.089 54.840 0.009 0.000 0.749 63 L CB -0.482 41.584 42.059 0.011 0.000 0.901 63 L HN 0.134 nan 8.230 nan 0.000 0.433 64 A N -0.091 122.730 122.820 0.002 0.000 1.854 64 A HA -0.178 4.141 4.320 -0.002 0.000 0.214 64 A C 1.884 179.469 177.584 0.002 0.000 1.192 64 A CA 1.875 53.912 52.037 -0.000 0.000 0.611 64 A CB -0.454 18.541 19.000 -0.009 0.000 0.832 64 A HN 0.333 nan 8.150 nan 0.000 0.442 65 D N -0.573 119.827 120.400 0.000 0.000 2.137 65 D HA -0.022 4.617 4.640 -0.002 0.000 0.202 65 D C 1.974 178.276 176.300 0.004 0.000 0.970 65 D CA 1.370 55.371 54.000 0.001 0.000 0.837 65 D CB -0.250 40.548 40.800 -0.002 0.000 0.981 65 D HN 0.636 nan 8.370 nan 0.000 0.475 66 E N -0.072 120.131 120.200 0.005 0.000 2.102 66 E HA 0.030 4.378 4.350 -0.002 0.000 0.190 66 E C 1.572 178.179 176.600 0.012 0.000 0.971 66 E CA 0.477 56.881 56.400 0.007 0.000 0.821 66 E CB 0.314 30.017 29.700 0.005 0.000 0.777 66 E HN -0.042 nan 8.360 nan 0.000 0.460 67 K N -0.156 120.253 120.400 0.015 0.000 2.426 67 K HA 0.079 4.398 4.320 -0.002 0.000 0.193 67 K C 0.890 177.505 176.600 0.026 0.000 1.028 67 K CA 0.673 56.973 56.287 0.022 0.000 1.047 67 K CB 0.658 33.174 32.500 0.027 0.000 0.821 67 K HN 0.267 nan 8.250 nan 0.000 0.513 68 G N 2.076 110.889 108.800 0.021 0.000 2.273 68 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.280 68 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.280 68 G C 0.335 175.253 174.900 0.029 0.000 1.047 68 G CA 0.188 45.302 45.100 0.023 0.000 0.869 68 G HN 0.282 nan 8.290 nan 0.000 0.502 69 C N 0.015 119.332 119.300 0.027 0.000 2.679 69 C HA 0.463 4.921 4.460 -0.002 0.000 0.417 69 C C 2.023 177.025 174.990 0.020 0.000 1.302 69 C CA 0.547 59.584 59.018 0.032 0.000 1.973 69 C CB 1.198 28.955 27.740 0.029 0.000 2.715 69 C HN 0.584 nan 8.230 nan 0.000 0.628 70 S N 0.523 116.236 115.700 0.021 0.000 2.502 70 S HA 0.224 4.693 4.470 -0.002 0.000 0.215 70 S C -0.109 174.486 174.600 -0.008 0.000 1.009 70 S CA 0.044 58.249 58.200 0.008 0.000 0.908 70 S CB 0.009 63.219 63.200 0.017 0.000 0.801 70 S HN 0.634 nan 8.310 nan 0.000 0.505 71 L N 1.101 122.320 121.223 -0.006 0.000 2.482 71 L HA 0.620 4.959 4.340 -0.002 0.000 0.263 71 L C -2.006 174.860 176.870 -0.006 0.000 0.957 71 L CA -0.420 54.409 54.840 -0.018 0.000 0.836 71 L CB 1.595 43.639 42.059 -0.026 0.000 1.324 71 L HN 0.001 nan 8.230 nan 0.000 0.406 72 I N 5.685 126.244 120.570 -0.017 0.000 2.499 72 I HA 0.428 4.597 4.170 -0.002 0.000 0.288 72 I C -1.152 174.958 176.117 -0.011 0.000 1.048 72 I CA -0.514 60.783 61.300 -0.004 0.000 1.062 72 I CB 1.957 39.951 38.000 -0.010 0.000 1.238 72 I HN 0.435 nan 8.210 nan 0.000 0.426 73 L N 5.930 127.158 121.223 0.009 0.000 2.305 73 L HA 0.538 4.876 4.340 -0.002 0.000 0.284 73 L C 0.247 177.127 176.870 0.017 0.000 1.013 73 L CA -0.496 54.347 54.840 0.005 0.000 0.819 73 L CB 1.906 43.971 42.059 0.009 0.000 1.227 73 L HN 0.612 nan 8.230 nan 0.000 0.417 74 T N -1.118 113.439 114.554 0.004 0.000 2.945 74 T HA 0.601 4.950 4.350 -0.002 0.000 0.286 74 T C -0.222 174.484 174.700 0.011 0.000 1.025 74 T CA -0.714 61.392 62.100 0.009 0.000 1.039 74 T CB 2.181 71.046 68.868 -0.004 0.000 1.068 74 T HN 0.488 nan 8.240 nan 0.000 0.497 75 T N 0.100 114.665 114.554 0.018 0.000 2.991 75 T HA 0.647 4.995 4.350 -0.002 0.000 0.303 75 T C -0.153 174.555 174.700 0.014 0.000 1.015 75 T CA 0.734 62.844 62.100 0.017 0.000 1.007 75 T CB 0.230 69.115 68.868 0.029 0.000 1.034 75 T HN 1.999 nan 8.240 nan 0.000 0.446 76 G N 2.070 110.875 108.800 0.008 0.000 2.587 76 G HA2 0.417 4.376 3.960 -0.002 0.000 0.686 76 G HA3 0.417 4.376 3.960 -0.002 0.000 0.686 76 G C 0.610 175.511 174.900 0.001 0.000 1.236 76 G CA 0.402 45.505 45.100 0.006 0.000 0.820 76 G HN 2.141 nan 8.290 nan 0.000 0.645 77 G N -0.939 107.861 108.800 -0.000 0.000 2.198 77 G HA2 0.110 4.068 3.960 -0.002 0.000 0.260 77 G HA3 0.110 4.068 3.960 -0.002 0.000 0.260 77 G C 1.033 175.931 174.900 -0.003 0.000 1.025 77 G CA 1.696 46.794 45.100 -0.003 0.000 0.769 77 G HN 2.596 nan 8.290 nan 0.000 0.507 78 T N -2.670 111.883 114.554 -0.001 0.000 3.129 78 T HA 0.587 4.936 4.350 -0.002 0.000 0.267 78 T C 1.305 176.005 174.700 -0.000 0.000 1.018 78 T CA 0.890 62.989 62.100 -0.001 0.000 0.903 78 T CB 1.129 69.997 68.868 -0.000 0.000 1.067 78 T HN 1.209 nan 8.240 nan 0.000 0.549 79 G N 2.261 111.060 108.800 -0.001 0.000 2.531 79 G HA2 0.523 4.481 3.960 -0.002 0.000 0.281 79 G HA3 0.523 4.481 3.960 -0.002 0.000 0.281 79 G C -1.365 173.535 174.900 -0.001 0.000 1.382 79 G CA -1.366 43.734 45.100 -0.000 0.000 1.045 79 G HN 0.093 nan 8.290 nan 0.000 0.533 80 P HA 0.126 nan 4.420 nan 0.000 0.231 80 P C 0.857 178.156 177.300 -0.001 0.000 1.168 80 P CA 0.637 63.737 63.100 -0.001 0.000 0.779 80 P CB 0.122 31.822 31.700 -0.001 0.000 0.844 81 A N 1.856 124.675 122.820 -0.001 0.000 2.520 81 A HA 0.155 4.474 4.320 -0.002 0.000 0.235 81 A C -1.041 176.542 177.584 -0.002 0.000 1.065 81 A CA -0.636 51.400 52.037 -0.001 0.000 0.764 81 A CB -0.732 18.267 19.000 -0.001 0.000 1.002 81 A HN 0.034 nan 8.150 nan 0.000 0.502 82 P HA -0.145 nan 4.420 nan 0.000 0.216 82 P C 1.088 178.386 177.300 -0.004 0.000 1.150 82 P CA 1.370 64.468 63.100 -0.003 0.000 0.843 82 P CB 0.080 31.778 31.700 -0.003 0.000 0.787 83 R N -1.043 119.455 120.500 -0.004 0.000 2.313 83 R HA 0.042 4.380 4.340 -0.002 0.000 0.199 83 R C -0.143 176.154 176.300 -0.005 0.000 0.958 83 R CA 0.263 56.360 56.100 -0.004 0.000 1.047 83 R CB -0.371 29.926 30.300 -0.004 0.000 0.955 83 R HN 0.193 nan 8.270 nan 0.000 0.481 84 D N 1.031 121.429 120.400 -0.004 0.000 2.435 84 D HA 0.005 4.644 4.640 -0.002 0.000 0.230 84 D C 0.630 176.926 176.300 -0.005 0.000 1.215 84 D CA 0.170 54.168 54.000 -0.004 0.000 0.947 84 D CB 1.198 41.996 40.800 -0.003 0.000 1.048 84 D HN -0.013 nan 8.370 nan 0.000 0.512 85 V N -0.076 119.834 119.914 -0.007 0.000 3.085 85 V HA 0.129 4.248 4.120 -0.002 0.000 0.345 85 V C 1.492 177.580 176.094 -0.010 0.000 1.397 85 V CA -0.271 62.024 62.300 -0.008 0.000 1.165 85 V CB 0.259 32.077 31.823 -0.009 0.000 1.153 85 V HN 0.173 nan 8.190 nan 0.000 0.495 86 T N 1.979 116.527 114.554 -0.010 0.000 2.746 86 T HA -0.032 4.316 4.350 -0.002 0.000 0.267 86 T C -0.226 174.466 174.700 -0.014 0.000 1.039 86 T CA 2.458 64.551 62.100 -0.012 0.000 1.142 86 T CB -0.910 67.952 68.868 -0.010 0.000 0.866 86 T HN 0.506 nan 8.240 nan 0.000 0.444 87 P HA -0.030 nan 4.420 nan 0.000 0.215 87 P C 1.315 178.606 177.300 -0.015 0.000 1.153 87 P CA 1.079 64.171 63.100 -0.014 0.000 0.853 87 P CB 0.002 31.697 31.700 -0.009 0.000 0.788 88 E N -0.380 119.812 120.200 -0.013 0.000 2.077 88 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 88 E C 2.132 178.723 176.600 -0.015 0.000 0.989 88 E CA 1.588 57.980 56.400 -0.013 0.000 0.800 88 E CB -1.047 28.646 29.700 -0.010 0.000 0.746 88 E HN 0.122 nan 8.360 nan 0.000 0.452 89 A N 0.148 122.958 122.820 -0.016 0.000 1.902 89 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 89 A C 2.340 179.911 177.584 -0.022 0.000 1.181 89 A CA 1.957 53.984 52.037 -0.018 0.000 0.623 89 A CB -0.911 18.078 19.000 -0.017 0.000 0.818 89 A HN 0.256 nan 8.150 nan 0.000 0.443 90 T N 0.121 114.660 114.554 -0.025 0.000 2.708 90 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 90 T C 1.767 176.447 174.700 -0.034 0.000 1.037 90 T CA 1.437 63.517 62.100 -0.033 0.000 1.146 90 T CB -0.260 68.585 68.868 -0.039 0.000 0.865 90 T HN 0.554 nan 8.240 nan 0.000 0.435 91 E N 1.310 121.493 120.200 -0.029 0.000 2.110 91 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 91 E C 2.602 179.188 176.600 -0.024 0.000 0.988 91 E CA 1.126 57.510 56.400 -0.026 0.000 0.804 91 E CB -0.294 29.394 29.700 -0.020 0.000 0.745 91 E HN 0.509 nan 8.360 nan 0.000 0.458 92 A N 1.402 124.210 122.820 -0.021 0.000 1.972 92 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 92 A C 2.455 180.027 177.584 -0.020 0.000 1.169 92 A CA 1.763 53.789 52.037 -0.018 0.000 0.635 92 A CB -0.491 18.499 19.000 -0.016 0.000 0.810 92 A HN 0.227 nan 8.150 nan 0.000 0.446 93 V N -4.356 115.544 119.914 -0.023 0.000 3.590 93 V HA 0.185 4.303 4.120 -0.002 0.000 0.265 93 V C 0.768 176.846 176.094 -0.028 0.000 1.239 93 V CA -0.282 62.003 62.300 -0.024 0.000 1.117 93 V CB -1.377 30.432 31.823 -0.024 0.000 0.818 93 V HN 0.408 nan 8.190 nan 0.000 0.451 94 C N 2.742 122.023 119.300 -0.033 0.000 2.370 94 C HA 0.517 4.975 4.460 -0.002 0.000 0.354 94 C C 1.701 176.672 174.990 -0.033 0.000 1.218 94 C CA -0.046 58.949 59.018 -0.039 0.000 2.154 94 C CB 1.402 29.110 27.740 -0.053 0.000 2.391 94 C HN 0.702 nan 8.230 nan 0.000 0.540 95 E N 0.969 121.149 120.200 -0.032 0.000 2.476 95 E HA 0.091 4.439 4.350 -0.002 0.000 0.199 95 E C -0.001 176.583 176.600 -0.026 0.000 1.021 95 E CA 0.333 56.718 56.400 -0.025 0.000 0.907 95 E CB 0.588 30.275 29.700 -0.022 0.000 0.974 95 E HN 0.655 nan 8.360 nan 0.000 0.489 96 K N 0.954 121.333 120.400 -0.034 0.000 2.619 96 K HA 0.275 4.593 4.320 -0.002 0.000 0.251 96 K C -1.071 175.502 176.600 -0.045 0.000 0.987 96 K CA -0.537 55.731 56.287 -0.033 0.000 0.844 96 K CB 1.405 33.886 32.500 -0.031 0.000 1.237 96 K HN -0.109 nan 8.250 nan 0.000 0.447 97 M N 4.169 123.748 119.600 -0.035 0.000 2.409 97 M HA 0.400 4.879 4.480 -0.002 0.000 0.329 97 M C -0.316 175.970 176.300 -0.024 0.000 1.180 97 M CA -0.695 54.580 55.300 -0.041 0.000 1.053 97 M CB 0.751 33.335 32.600 -0.027 0.000 1.586 97 M HN 0.484 nan 8.290 nan 0.000 0.461 98 L N 4.615 125.821 121.223 -0.029 0.000 2.356 98 L HA 0.281 4.620 4.340 -0.002 0.000 0.264 98 L C -1.329 175.615 176.870 0.123 0.000 1.029 98 L CA -1.363 53.510 54.840 0.054 0.000 0.897 98 L CB 1.068 43.156 42.059 0.049 0.000 1.256 98 L HN 0.460 nan 8.230 nan 0.000 0.444 99 P HA -0.169 nan 4.420 nan 0.000 0.218 99 P C 1.496 178.858 177.300 0.103 0.000 1.148 99 P CA 1.283 64.429 63.100 0.078 0.000 0.822 99 P CB 0.353 32.079 31.700 0.043 0.000 0.784 100 G N -0.877 107.997 108.800 0.122 0.000 2.462 100 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.220 100 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.220 100 G C 1.275 176.198 174.900 0.038 0.000 1.121 100 G CA 0.332 45.468 45.100 0.059 0.000 0.758 100 G HN 0.146 nan 8.290 nan 0.000 0.559 101 F N 1.374 121.313 119.950 -0.018 0.000 2.084 101 F HA 0.096 4.620 4.527 -0.005 0.000 0.296 101 F C 2.920 178.708 175.800 -0.020 0.000 1.111 101 F CA 1.217 59.205 58.000 -0.020 0.000 1.224 101 F CB -0.822 38.166 39.000 -0.021 0.000 0.991 101 F HN 0.161 nan 8.300 nan 0.000 0.471 102 G N -0.678 108.232 108.800 0.183 0.000 2.422 102 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 102 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 102 G C 1.537 176.463 174.900 0.043 0.000 1.146 102 G CA 0.881 46.035 45.100 0.089 0.000 0.769 102 G HN 0.351 nan 8.290 nan 0.000 0.547 103 E N -0.475 119.745 120.200 0.034 0.000 2.031 103 E HA -0.114 4.234 4.350 -0.002 0.000 0.193 103 E C 2.370 178.962 176.600 -0.015 0.000 0.994 103 E CA 0.965 57.368 56.400 0.006 0.000 0.800 103 E CB -0.210 29.491 29.700 0.001 0.000 0.752 103 E HN 0.325 nan 8.360 nan 0.000 0.447 104 L N 0.628 121.827 121.223 -0.039 0.000 2.056 104 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 104 L C 2.114 178.956 176.870 -0.047 0.000 1.078 104 L CA 1.660 56.461 54.840 -0.064 0.000 0.749 104 L CB -0.302 41.682 42.059 -0.125 0.000 0.901 104 L HN 0.175 nan 8.230 nan 0.000 0.433 105 M N -1.165 118.417 119.600 -0.030 0.000 2.117 105 M HA -0.214 4.265 4.480 -0.002 0.000 0.262 105 M C 2.389 178.683 176.300 -0.010 0.000 1.065 105 M CA 1.652 56.943 55.300 -0.015 0.000 1.114 105 M CB -0.387 32.221 32.600 0.014 0.000 1.361 105 M HN 0.196 nan 8.290 nan 0.000 0.408 106 R N -0.213 120.285 120.500 -0.004 0.000 2.115 106 R HA -0.150 4.189 4.340 -0.002 0.000 0.230 106 R C 2.236 178.530 176.300 -0.009 0.000 1.111 106 R CA 1.268 57.366 56.100 -0.004 0.000 0.976 106 R CB -0.300 30.000 30.300 0.001 0.000 0.870 106 R HN 0.484 nan 8.270 nan 0.000 0.445 107 Q N 0.779 120.570 119.800 -0.014 0.000 2.020 107 Q HA -0.148 4.190 4.340 -0.002 0.000 0.202 107 Q C 2.112 178.101 176.000 -0.018 0.000 0.982 107 Q CA 2.227 58.020 55.803 -0.017 0.000 0.838 107 Q CB 0.056 28.780 28.738 -0.023 0.000 0.899 107 Q HN 0.335 nan 8.270 nan 0.000 0.423 108 V N -2.144 117.756 119.914 -0.022 0.000 2.548 108 V HA -0.098 4.020 4.120 -0.002 0.000 0.249 108 V C 1.965 178.050 176.094 -0.015 0.000 1.055 108 V CA 1.847 64.135 62.300 -0.020 0.000 1.065 108 V CB -0.495 31.313 31.823 -0.026 0.000 0.681 108 V HN 0.203 nan 8.190 nan 0.000 0.462 109 S N 0.950 116.642 115.700 -0.014 0.000 2.406 109 S HA 0.008 4.477 4.470 -0.002 0.000 0.228 109 S C 1.733 176.329 174.600 -0.007 0.000 1.020 109 S CA 1.563 59.757 58.200 -0.010 0.000 0.965 109 S CB -0.438 62.757 63.200 -0.009 0.000 0.798 109 S HN 0.567 nan 8.310 nan 0.000 0.488 110 L N 2.164 123.383 121.223 -0.008 0.000 2.353 110 L HA 0.004 4.342 4.340 -0.002 0.000 0.220 110 L C 1.698 178.565 176.870 -0.005 0.000 1.133 110 L CA 1.537 56.373 54.840 -0.006 0.000 0.798 110 L CB -0.484 41.572 42.059 -0.006 0.000 0.922 110 L HN 0.111 nan 8.230 nan 0.000 0.445 111 K N -0.945 119.451 120.400 -0.006 0.000 2.152 111 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 111 K C 1.706 178.304 176.600 -0.003 0.000 1.048 111 K CA 1.877 58.160 56.287 -0.005 0.000 0.933 111 K CB -0.057 32.440 32.500 -0.006 0.000 0.721 111 K HN 0.574 nan 8.250 nan 0.000 0.447 112 Q N -0.666 119.132 119.800 -0.003 0.000 2.288 112 Q HA 0.120 4.459 4.340 -0.002 0.000 0.256 112 Q C -0.390 175.609 176.000 -0.001 0.000 0.835 112 Q CA 0.070 55.872 55.803 -0.001 0.000 0.958 112 Q CB 1.472 30.210 28.738 -0.000 0.000 1.125 112 Q HN -0.036 nan 8.270 nan 0.000 0.513 113 V N 3.197 123.109 119.914 -0.002 0.000 2.275 113 V HA 0.167 4.285 4.120 -0.002 0.000 0.272 113 V C -1.997 174.096 176.094 -0.002 0.000 1.028 113 V CA -1.258 61.041 62.300 -0.002 0.000 0.810 113 V CB 1.263 33.085 31.823 -0.002 0.000 1.043 113 V HN -0.019 nan 8.190 nan 0.000 0.453 114 P HA -0.122 nan 4.420 nan 0.000 0.218 114 P C 1.560 178.859 177.300 -0.001 0.000 1.148 114 P CA 1.348 64.447 63.100 -0.002 0.000 0.822 114 P CB 0.073 31.772 31.700 -0.001 0.000 0.784 115 T N -3.905 110.649 114.554 -0.001 0.000 3.215 115 T HA 0.236 4.585 4.350 -0.002 0.000 0.254 115 T C 1.632 176.332 174.700 -0.001 0.000 1.149 115 T CA 0.494 62.594 62.100 -0.001 0.000 1.042 115 T CB -0.750 68.118 68.868 -0.000 0.000 0.966 115 T HN -0.019 nan 8.240 nan 0.000 0.534 116 A N 2.518 125.337 122.820 -0.001 0.000 2.019 116 A HA 0.082 4.401 4.320 -0.002 0.000 0.219 116 A C 2.200 179.783 177.584 -0.001 0.000 1.164 116 A CA 1.229 53.265 52.037 -0.002 0.000 0.644 116 A CB -0.870 18.128 19.000 -0.003 0.000 0.805 116 A HN 0.876 nan 8.150 nan 0.000 0.449 117 I N -3.355 117.214 120.570 -0.001 0.000 3.334 117 I HA 0.028 4.197 4.170 -0.002 0.000 0.282 117 I C 1.187 177.305 176.117 0.000 0.000 1.313 117 I CA 0.741 62.041 61.300 -0.000 0.000 1.396 117 I CB -0.181 37.818 38.000 -0.001 0.000 1.054 117 I HN 0.159 nan 8.210 nan 0.000 0.495 118 L N 0.343 121.566 121.223 0.000 0.000 2.567 118 L HA 0.196 4.534 4.340 -0.002 0.000 0.225 118 L C 1.313 178.183 176.870 0.001 0.000 1.119 118 L CA -0.062 54.778 54.840 0.000 0.000 0.871 118 L CB -0.135 41.925 42.059 0.000 0.000 1.036 118 L HN 0.225 nan 8.230 nan 0.000 0.459 119 S N 0.667 116.368 115.700 0.002 0.000 2.528 119 S HA 0.200 4.668 4.470 -0.002 0.000 0.277 119 S C 0.948 175.550 174.600 0.004 0.000 1.297 119 S CA -0.372 57.829 58.200 0.003 0.000 1.052 119 S CB 0.568 63.770 63.200 0.003 0.000 0.917 119 S HN 0.282 nan 8.310 nan 0.000 0.492 120 R N 2.623 123.125 120.500 0.004 0.000 2.507 120 R HA 0.157 4.495 4.340 -0.002 0.000 0.298 120 R C 0.091 176.395 176.300 0.005 0.000 0.999 120 R CA -0.183 55.919 56.100 0.004 0.000 1.082 120 R CB 0.271 30.572 30.300 0.001 0.000 1.246 120 R HN 0.689 nan 8.270 nan 0.000 0.553 121 Q N 0.705 120.511 119.800 0.009 0.000 2.333 121 Q HA -0.006 4.332 4.340 -0.002 0.000 0.299 121 Q C 0.269 176.281 176.000 0.020 0.000 1.067 121 Q CA 0.935 56.745 55.803 0.012 0.000 0.943 121 Q CB 0.888 29.638 28.738 0.020 0.000 1.233 121 Q HN -0.031 nan 8.270 nan 0.000 0.401 122 T N -0.626 113.935 114.554 0.011 0.000 2.647 122 T HA 0.810 5.158 4.350 -0.002 0.000 0.295 122 T C -1.987 172.692 174.700 -0.034 0.000 1.126 122 T CA -0.094 62.012 62.100 0.010 0.000 1.040 122 T CB 1.620 70.484 68.868 -0.006 0.000 1.472 122 T HN 0.686 nan 8.240 nan 0.000 0.500 123 A N -0.369 122.395 122.820 -0.095 0.000 2.594 123 A HA 0.908 5.227 4.320 -0.002 0.000 0.295 123 A C -0.295 177.146 177.584 -0.237 0.000 1.071 123 A CA -0.041 51.837 52.037 -0.263 0.000 0.685 123 A CB 1.472 20.068 19.000 -0.673 0.000 1.285 123 A HN 1.403 nan 8.150 nan 0.000 0.405 124 G N -0.424 108.232 108.800 -0.239 0.000 2.649 124 G HA2 0.613 4.572 3.960 -0.002 0.000 0.290 124 G HA3 0.613 4.572 3.960 -0.002 0.000 0.290 124 G C -1.669 173.137 174.900 -0.157 0.000 1.426 124 G CA -0.551 44.449 45.100 -0.166 0.000 0.794 124 G HN 0.755 nan 8.290 nan 0.000 0.483 125 I N 0.258 120.763 120.570 -0.109 0.000 2.433 125 I HA 0.545 4.714 4.170 -0.002 0.000 0.292 125 I C 0.048 176.129 176.117 -0.060 0.000 1.001 125 I CA -0.735 60.512 61.300 -0.087 0.000 1.119 125 I CB 2.265 40.221 38.000 -0.075 0.000 1.289 125 I HN 0.373 nan 8.210 nan 0.000 0.438 126 R N 5.007 125.476 120.500 -0.052 0.000 2.412 126 R HA 0.548 4.887 4.340 -0.002 0.000 0.304 126 R C 0.423 176.706 176.300 -0.029 0.000 1.066 126 R CA 0.299 56.377 56.100 -0.037 0.000 0.923 126 R CB 0.944 31.224 30.300 -0.034 0.000 1.156 126 R HN 0.923 nan 8.270 nan 0.000 0.513 127 G N 2.283 111.068 108.800 -0.025 0.000 2.565 127 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.295 127 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.295 127 G C 0.290 175.178 174.900 -0.020 0.000 1.165 127 G CA 0.519 45.607 45.100 -0.018 0.000 0.977 127 G HN 0.821 nan 8.290 nan 0.000 0.546 128 S N -0.999 114.693 115.700 -0.015 0.000 2.583 128 S HA 0.490 4.959 4.470 -0.002 0.000 0.239 128 S C 0.358 174.948 174.600 -0.016 0.000 0.966 128 S CA 0.664 58.856 58.200 -0.013 0.000 0.973 128 S CB -0.024 63.175 63.200 -0.002 0.000 0.794 128 S HN 1.516 nan 8.310 nan 0.000 0.463 129 C N 1.927 121.212 119.300 -0.025 0.000 2.408 129 C HA 0.777 5.235 4.460 -0.002 0.000 0.321 129 C C -0.461 174.496 174.990 -0.054 0.000 1.245 129 C CA -1.052 57.948 59.018 -0.030 0.000 1.523 129 C CB 0.415 28.142 27.740 -0.022 0.000 2.178 129 C HN 0.700 nan 8.230 nan 0.000 0.488 130 L N 7.570 128.754 121.223 -0.065 0.000 2.289 130 L HA 0.713 5.052 4.340 -0.002 0.000 0.285 130 L C -0.646 176.154 176.870 -0.117 0.000 1.049 130 L CA 0.124 54.897 54.840 -0.113 0.000 0.804 130 L CB 0.793 42.782 42.059 -0.117 0.000 1.195 130 L HN 0.644 nan 8.230 nan 0.000 0.428 131 I N 5.771 126.251 120.570 -0.151 0.000 2.406 131 I HA 0.503 4.671 4.170 -0.002 0.000 0.290 131 I C -0.951 175.058 176.117 -0.180 0.000 0.999 131 I CA -0.829 60.396 61.300 -0.125 0.000 1.124 131 I CB 1.900 39.845 38.000 -0.092 0.000 1.289 131 I HN 0.287 nan 8.210 nan 0.000 0.441 132 V N 5.341 125.177 119.914 -0.130 0.000 2.588 132 V HA 0.382 4.500 4.120 -0.002 0.000 0.304 132 V C -0.422 175.645 176.094 -0.044 0.000 1.042 132 V CA -0.908 61.323 62.300 -0.116 0.000 0.877 132 V CB 2.021 33.807 31.823 -0.061 0.000 0.996 132 V HN 0.620 nan 8.190 nan 0.000 0.425 133 N N 4.649 123.333 118.700 -0.027 0.000 2.434 133 N HA 0.612 5.351 4.740 -0.002 0.000 0.272 133 N C -0.787 174.726 175.510 0.005 0.000 1.040 133 N CA -0.211 52.833 53.050 -0.010 0.000 0.956 133 N CB 1.892 40.373 38.487 -0.009 0.000 1.108 133 N HN 0.537 nan 8.380 nan 0.000 0.481 134 L N 2.938 124.160 121.223 -0.001 0.000 2.322 134 L HA 0.608 4.947 4.340 -0.002 0.000 0.269 134 L C -1.871 174.997 176.870 -0.004 0.000 1.012 134 L CA -1.878 52.958 54.840 -0.006 0.000 0.815 134 L CB 2.076 44.122 42.059 -0.022 0.000 1.295 134 L HN 0.272 nan 8.230 nan 0.000 0.438 135 P HA 0.100 nan 4.420 nan 0.000 0.289 135 P C 0.053 177.353 177.300 -0.001 0.000 1.299 135 P CA -0.249 62.848 63.100 -0.004 0.000 0.766 135 P CB 0.889 32.586 31.700 -0.006 0.000 1.226 136 G N -0.791 108.010 108.800 0.002 0.000 2.656 136 G HA2 0.018 3.976 3.960 -0.002 0.000 0.211 136 G HA3 0.018 3.976 3.960 -0.002 0.000 0.211 136 G C 0.506 175.410 174.900 0.007 0.000 1.137 136 G CA 0.044 45.148 45.100 0.007 0.000 0.802 136 G HN 0.342 nan 8.290 nan 0.000 0.527 137 K N 0.966 121.368 120.400 0.004 0.000 2.249 137 K HA 0.213 4.532 4.320 -0.002 0.000 0.280 137 K C -1.799 174.802 176.600 0.002 0.000 1.033 137 K CA -1.666 54.623 56.287 0.004 0.000 0.946 137 K CB 1.915 34.417 32.500 0.003 0.000 1.005 137 K HN -0.148 nan 8.250 nan 0.000 0.469 138 P HA -0.261 nan 4.420 nan 0.000 0.216 138 P C 1.298 178.601 177.300 0.005 0.000 1.153 138 P CA 1.155 64.260 63.100 0.008 0.000 0.858 138 P CB 0.248 31.957 31.700 0.016 0.000 0.789 139 Q N -0.158 119.645 119.800 0.005 0.000 2.084 139 Q HA -0.141 4.197 4.340 -0.002 0.000 0.202 139 Q C 2.023 178.020 176.000 -0.005 0.000 0.978 139 Q CA 2.110 57.915 55.803 0.004 0.000 0.844 139 Q CB -0.739 28.002 28.738 0.005 0.000 0.898 139 Q HN 0.171 nan 8.270 nan 0.000 0.426 140 S N 0.619 116.314 115.700 -0.008 0.000 2.387 140 S HA -0.009 4.460 4.470 -0.002 0.000 0.226 140 S C 2.061 176.643 174.600 -0.031 0.000 1.026 140 S CA 0.855 59.046 58.200 -0.015 0.000 0.972 140 S CB -0.154 63.039 63.200 -0.011 0.000 0.814 140 S HN 0.368 nan 8.310 nan 0.000 0.477 141 I N 1.571 122.120 120.570 -0.035 0.000 2.226 141 I HA -0.214 3.954 4.170 -0.002 0.000 0.245 141 I C 2.549 178.597 176.117 -0.114 0.000 1.100 141 I CA 1.207 62.467 61.300 -0.067 0.000 1.374 141 I CB -0.281 37.687 38.000 -0.053 0.000 1.057 141 I HN 0.265 nan 8.210 nan 0.000 0.413 142 K N 1.198 121.556 120.400 -0.069 0.000 2.001 142 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 142 K C 2.178 178.745 176.600 -0.055 0.000 1.048 142 K CA 2.121 58.374 56.287 -0.057 0.000 0.932 142 K CB -0.127 32.388 32.500 0.025 0.000 0.715 142 K HN 0.291 nan 8.250 nan 0.000 0.437 143 V N -0.322 119.574 119.914 -0.030 0.000 2.392 143 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 143 V C 2.296 178.362 176.094 -0.046 0.000 1.059 143 V CA 1.817 64.103 62.300 -0.024 0.000 1.051 143 V CB -1.233 30.580 31.823 -0.016 0.000 0.658 143 V HN 0.422 nan 8.190 nan 0.000 0.455 144 C N 0.143 119.404 119.300 -0.065 0.000 2.453 144 C HA 0.033 4.491 4.460 -0.002 0.000 0.277 144 C C 2.770 177.699 174.990 -0.102 0.000 1.262 144 C CA 1.251 60.228 59.018 -0.069 0.000 1.718 144 C CB -1.178 26.529 27.740 -0.055 0.000 2.031 144 C HN 0.609 nan 8.230 nan 0.000 0.480 145 L N 0.532 121.636 121.223 -0.198 0.000 2.056 145 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 145 L C 2.277 179.069 176.870 -0.130 0.000 1.078 145 L CA 1.419 56.076 54.840 -0.306 0.000 0.749 145 L CB -0.764 40.755 42.059 -0.898 0.000 0.901 145 L HN 0.352 nan 8.230 nan 0.000 0.433 146 D N 0.132 120.502 120.400 -0.049 0.000 2.178 146 D HA -0.147 4.491 4.640 -0.002 0.000 0.201 146 D C 2.128 178.437 176.300 0.015 0.000 0.980 146 D CA 1.440 55.480 54.000 0.067 0.000 0.842 146 D CB 0.161 41.005 40.800 0.074 0.000 0.948 146 D HN 0.346 nan 8.370 nan 0.000 0.472 147 A N 0.487 123.288 122.820 -0.032 0.000 1.898 147 A HA -0.055 4.264 4.320 -0.002 0.000 0.214 147 A C 2.346 179.868 177.584 -0.102 0.000 1.183 147 A CA 1.474 53.474 52.037 -0.061 0.000 0.622 147 A CB -0.291 18.666 19.000 -0.072 0.000 0.824 147 A HN 0.224 nan 8.150 nan 0.000 0.444 148 V N -3.907 115.942 119.914 -0.109 0.000 3.307 148 V HA 0.050 4.168 4.120 -0.002 0.000 0.253 148 V C 2.147 178.214 176.094 -0.046 0.000 1.149 148 V CA 1.489 63.684 62.300 -0.175 0.000 1.112 148 V CB -0.504 31.203 31.823 -0.193 0.000 0.777 148 V HN 0.300 nan 8.190 nan 0.000 0.464 149 M N 2.091 121.704 119.600 0.021 0.000 2.144 149 M HA 0.025 4.504 4.480 -0.002 0.000 0.260 149 M C -0.376 175.966 176.300 0.071 0.000 1.067 149 M CA 2.038 57.385 55.300 0.079 0.000 1.095 149 M CB -1.630 31.060 32.600 0.151 0.000 1.365 149 M HN 0.273 nan 8.290 nan 0.000 0.406 150 P HA -0.066 nan 4.420 nan 0.000 0.221 150 P C 0.562 177.918 177.300 0.095 0.000 1.145 150 P CA 1.888 65.025 63.100 0.062 0.000 0.795 150 P CB -0.167 31.553 31.700 0.035 0.000 0.775 151 A N -2.115 120.744 122.820 0.065 0.000 2.303 151 A HA 0.147 4.465 4.320 -0.002 0.000 0.217 151 A C 1.899 179.601 177.584 0.197 0.000 1.205 151 A CA -0.021 52.089 52.037 0.121 0.000 0.875 151 A CB -0.884 18.117 19.000 0.002 0.000 0.910 151 A HN 0.051 nan 8.150 nan 0.000 0.501 152 I N 0.466 121.140 120.570 0.173 0.000 2.142 152 I HA -0.141 4.028 4.170 -0.002 0.000 0.240 152 I C -0.629 175.559 176.117 0.118 0.000 1.078 152 I CA 1.357 62.763 61.300 0.177 0.000 1.343 152 I CB -0.948 37.138 38.000 0.143 0.000 1.046 152 I HN 0.160 nan 8.210 nan 0.000 0.405 153 P HA -0.229 nan 4.420 nan 0.000 0.215 153 P C 1.535 178.912 177.300 0.127 0.000 1.153 153 P CA 1.489 64.611 63.100 0.038 0.000 0.853 153 P CB -0.139 31.544 31.700 -0.029 0.000 0.788 154 Y N -0.357 119.989 120.300 0.076 0.000 2.242 154 Y HA -0.206 4.342 4.550 -0.002 0.000 0.291 154 Y C 2.433 178.400 175.900 0.111 0.000 1.137 154 Y CA 0.692 58.867 58.100 0.125 0.000 1.181 154 Y CB -1.230 37.376 38.460 0.243 0.000 0.989 154 Y HN 0.003 nan 8.280 nan 0.000 0.527 155 C N 0.288 119.606 119.300 0.030 0.000 2.429 155 C HA -0.179 4.280 4.460 -0.002 0.000 0.277 155 C C 2.719 177.661 174.990 -0.079 0.000 1.262 155 C CA 1.407 60.384 59.018 -0.068 0.000 1.733 155 C CB -1.549 26.236 27.740 0.076 0.000 2.010 155 C HN 0.625 nan 8.230 nan 0.000 0.483 156 I N 0.898 121.457 120.570 -0.018 0.000 2.286 156 I HA -0.153 4.016 4.170 -0.002 0.000 0.248 156 I C 2.175 178.283 176.117 -0.016 0.000 1.115 156 I CA 1.757 63.047 61.300 -0.016 0.000 1.392 156 I CB -0.623 37.376 38.000 -0.002 0.000 1.065 156 I HN 0.354 nan 8.210 nan 0.000 0.418 157 D N 1.089 121.487 120.400 -0.004 0.000 2.104 157 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 157 D C 2.298 178.571 176.300 -0.045 0.000 0.994 157 D CA 1.331 55.347 54.000 0.026 0.000 0.830 157 D CB -0.367 40.499 40.800 0.111 0.000 0.959 157 D HN 0.305 nan 8.370 nan 0.000 0.452 158 L N 0.797 121.919 121.223 -0.168 0.000 2.265 158 L HA -0.053 4.285 4.340 -0.002 0.000 0.215 158 L C 2.164 178.983 176.870 -0.085 0.000 1.117 158 L CA 0.631 55.372 54.840 -0.165 0.000 0.782 158 L CB -0.414 41.472 42.059 -0.287 0.000 0.914 158 L HN 0.153 nan 8.230 nan 0.000 0.441 159 I N -3.926 116.605 120.570 -0.066 0.000 3.928 159 I HA 0.392 4.560 4.170 -0.002 0.000 0.335 159 I C 1.147 177.253 176.117 -0.019 0.000 1.325 159 I CA 0.402 61.678 61.300 -0.041 0.000 1.107 159 I CB -0.029 37.945 38.000 -0.043 0.000 1.014 159 I HN 0.163 nan 8.210 nan 0.000 0.400 160 G N 1.459 110.253 108.800 -0.009 0.000 2.147 160 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.244 160 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.244 160 G C 0.458 175.370 174.900 0.020 0.000 1.005 160 G CA -0.077 45.028 45.100 0.010 0.000 0.713 160 G HN 0.827 nan 8.290 nan 0.000 0.515 161 G N -0.534 108.278 108.800 0.020 0.000 2.543 161 G HA2 0.801 4.760 3.960 -0.002 0.000 0.290 161 G HA3 0.801 4.760 3.960 -0.002 0.000 0.290 161 G C 0.730 175.664 174.900 0.056 0.000 1.310 161 G CA 0.247 45.364 45.100 0.028 0.000 1.025 161 G HN 1.540 nan 8.290 nan 0.000 0.502 162 A N -1.308 121.548 122.820 0.061 0.000 2.406 162 A HA 0.428 4.747 4.320 -0.002 0.000 0.243 162 A C -0.555 177.103 177.584 0.124 0.000 1.082 162 A CA -0.261 51.834 52.037 0.097 0.000 0.786 162 A CB 0.076 19.130 19.000 0.089 0.000 1.029 162 A HN 0.713 nan 8.150 nan 0.000 0.495 163 Y N 0.889 121.213 120.300 0.040 0.000 2.359 163 Y HA 0.536 5.085 4.550 -0.001 0.000 0.334 163 Y C -0.319 175.608 175.900 0.044 0.000 1.058 163 Y CA -0.055 58.070 58.100 0.042 0.000 1.244 163 Y CB 0.269 38.754 38.460 0.040 0.000 1.187 163 Y HN 0.438 nan 8.280 nan 0.000 0.510 164 I N 5.928 126.172 120.570 -0.543 0.000 2.582 164 I HA 0.293 4.461 4.170 -0.002 0.000 0.292 164 I C -1.266 174.506 176.117 -0.575 0.000 1.066 164 I CA -0.812 60.246 61.300 -0.404 0.000 1.053 164 I CB 2.181 40.046 38.000 -0.225 0.000 1.241 164 I HN 0.534 nan 8.210 nan 0.000 0.421 165 D N 2.953 123.134 120.400 -0.365 0.000 2.645 165 D HA 0.649 5.288 4.640 -0.002 0.000 0.228 165 D C -0.926 175.309 176.300 -0.109 0.000 1.148 165 D CA -0.033 53.822 54.000 -0.241 0.000 0.860 165 D CB 2.257 42.967 40.800 -0.150 0.000 1.548 165 D HN 0.601 nan 8.370 nan 0.000 0.460 166 T N -0.828 113.683 114.554 -0.072 0.000 2.930 166 T HA 0.414 4.763 4.350 -0.002 0.000 0.290 166 T C -0.405 174.277 174.700 -0.031 0.000 1.052 166 T CA -0.987 61.082 62.100 -0.053 0.000 1.017 166 T CB 1.370 70.207 68.868 -0.051 0.000 1.137 166 T HN 0.212 nan 8.240 nan 0.000 0.511 167 D N 1.642 122.019 120.400 -0.037 0.000 2.346 167 D HA 0.204 4.843 4.640 -0.002 0.000 0.260 167 D C -1.508 174.777 176.300 -0.024 0.000 1.252 167 D CA -1.980 52.004 54.000 -0.027 0.000 0.895 167 D CB 1.265 42.043 40.800 -0.036 0.000 1.097 167 D HN 0.167 nan 8.370 nan 0.000 0.489 168 P HA -0.118 nan 4.420 nan 0.000 0.220 168 P C 0.670 177.965 177.300 -0.009 0.000 1.144 168 P CA 0.811 63.906 63.100 -0.008 0.000 0.800 168 P CB 0.282 31.979 31.700 -0.006 0.000 0.772 169 N N -1.316 117.376 118.700 -0.014 0.000 2.461 169 N HA 0.001 4.740 4.740 -0.002 0.000 0.188 169 N C 1.184 176.682 175.510 -0.020 0.000 1.134 169 N CA 0.751 53.793 53.050 -0.013 0.000 0.878 169 N CB 0.146 38.624 38.487 -0.013 0.000 0.972 169 N HN 0.331 nan 8.380 nan 0.000 0.456 170 K N -0.171 120.211 120.400 -0.030 0.000 2.380 170 K HA 0.183 4.501 4.320 -0.002 0.000 0.200 170 K C -0.019 176.566 176.600 -0.025 0.000 1.201 170 K CA 0.462 56.721 56.287 -0.045 0.000 0.916 170 K CB 1.313 33.756 32.500 -0.095 0.000 1.187 170 K HN -0.039 nan 8.250 nan 0.000 0.498 171 V N 0.103 120.006 119.914 -0.018 0.000 2.809 171 V HA 0.303 4.422 4.120 -0.002 0.000 0.290 171 V C -1.411 174.689 176.094 0.010 0.000 1.305 171 V CA -1.236 61.072 62.300 0.013 0.000 0.939 171 V CB 1.543 33.394 31.823 0.046 0.000 1.081 171 V HN 0.072 nan 8.190 nan 0.000 0.439 172 K N 3.388 123.800 120.400 0.020 0.000 2.276 172 K HA 0.796 5.115 4.320 -0.002 0.000 0.285 172 K C 0.249 176.874 176.600 0.042 0.000 1.062 172 K CA 0.083 56.383 56.287 0.021 0.000 0.918 172 K CB 1.440 33.953 32.500 0.022 0.000 1.055 172 K HN 1.266 nan 8.250 nan 0.000 0.477 173 A N 5.323 128.160 122.820 0.029 0.000 2.302 173 A HA 0.200 4.519 4.320 -0.002 0.000 0.295 173 A C -0.492 177.129 177.584 0.062 0.000 1.235 173 A CA -0.567 51.502 52.037 0.054 0.000 0.876 173 A CB -0.219 18.788 19.000 0.011 0.000 1.133 173 A HN 0.779 nan 8.150 nan 0.000 0.533 174 F N 3.799 123.728 119.950 -0.034 0.000 2.518 174 F HA 0.516 5.042 4.527 -0.002 0.000 0.359 174 F C 0.671 176.366 175.800 -0.174 0.000 1.118 174 F CA 0.696 58.638 58.000 -0.098 0.000 1.287 174 F CB 0.466 39.397 39.000 -0.115 0.000 1.132 174 F HN 0.696 nan 8.300 nan 0.000 0.587 175 R N 0.000 119.725 120.500 -1.291 0.000 2.786 175 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 175 R CA 0.000 55.509 56.100 -0.985 0.000 0.921 175 R CB 0.000 30.110 30.300 -0.318 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535