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 3hcb_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.669 177.584 0.141 0.000 1.274 24 A CA 0.000 52.101 52.037 0.107 0.000 0.836 24 A CB 0.000 19.031 19.000 0.051 0.000 0.831 25 S N 1.253 117.018 115.700 0.108 0.000 2.607 25 S HA 0.355 4.826 4.470 0.001 0.000 0.224 25 S C 1.585 176.247 174.600 0.104 0.000 0.969 25 S CA 1.328 59.602 58.200 0.123 0.000 0.927 25 S CB -0.050 63.203 63.200 0.089 0.000 0.772 25 S HN 1.673 nan 8.310 nan 0.000 0.533 26 A N 0.705 123.564 122.820 0.064 0.000 1.969 26 A HA 0.117 4.438 4.320 0.001 0.000 0.218 26 A C 1.622 179.196 177.584 -0.018 0.000 1.169 26 A CA 0.726 52.751 52.037 -0.021 0.000 0.635 26 A CB -0.985 17.944 19.000 -0.118 0.000 0.810 26 A HN 0.627 nan 8.150 nan 0.000 0.445 27 Y N 0.139 120.487 120.300 0.081 0.000 2.632 27 Y HA -0.084 4.466 4.550 0.001 0.000 0.301 27 Y C 2.239 178.247 175.900 0.181 0.000 1.172 27 Y CA 0.789 58.961 58.100 0.119 0.000 1.328 27 Y CB 0.219 38.684 38.460 0.009 0.000 1.016 27 Y HN 0.320 nan 8.280 nan 0.000 0.529 28 Q N -0.342 119.611 119.800 0.256 0.000 2.389 28 Q HA 0.036 4.377 4.340 0.001 0.000 0.204 28 Q C 1.518 177.624 176.000 0.177 0.000 0.944 28 Q CA 0.848 56.778 55.803 0.211 0.000 0.908 28 Q CB 0.122 28.955 28.738 0.158 0.000 1.002 28 Q HN 0.533 nan 8.270 nan 0.000 0.493 29 R N -0.876 119.716 120.500 0.155 0.000 2.334 29 R HA 0.150 4.491 4.340 0.001 0.000 0.212 29 R C 0.179 176.565 176.300 0.144 0.000 0.897 29 R CA -0.415 55.753 56.100 0.113 0.000 1.056 29 R CB 0.127 30.457 30.300 0.051 0.000 1.046 29 R HN 0.020 nan 8.270 nan 0.000 0.513 30 F N 3.758 123.740 119.950 0.052 0.000 2.539 30 F HA -0.104 4.424 4.527 0.001 0.000 0.393 30 F C 0.017 175.877 175.800 0.100 0.000 1.032 30 F CA 0.444 58.489 58.000 0.074 0.000 1.120 30 F CB 0.306 39.404 39.000 0.164 0.000 1.014 30 F HN -0.023 nan 8.300 nan 0.000 0.546 31 E N 8.599 128.644 120.200 -0.257 0.000 2.046 31 E HA 0.131 4.482 4.350 0.001 0.000 0.279 31 E C -1.893 174.570 176.600 -0.228 0.000 0.989 31 E CA -1.734 54.591 56.400 -0.125 0.000 0.798 31 E CB 1.054 30.714 29.700 -0.067 0.000 1.086 31 E HN 0.463 nan 8.360 nan 0.000 0.399 32 P HA -0.220 nan 4.420 nan 0.000 0.215 32 P C 1.173 178.536 177.300 0.105 0.000 1.157 32 P CA 1.109 64.313 63.100 0.174 0.000 0.874 32 P CB 0.283 32.133 31.700 0.251 0.000 0.790 33 R N -0.298 120.245 120.500 0.072 0.000 2.080 33 R HA -0.057 4.284 4.340 0.001 0.000 0.236 33 R C 2.296 178.613 176.300 0.028 0.000 1.137 33 R CA 1.887 58.023 56.100 0.060 0.000 0.943 33 R CB -1.947 28.395 30.300 0.071 0.000 0.846 33 R HN 0.170 nan 8.270 nan 0.000 0.431 34 A N 0.532 123.354 122.820 0.002 0.000 1.940 34 A HA -0.224 4.097 4.320 0.001 0.000 0.219 34 A C 2.151 179.730 177.584 -0.008 0.000 1.176 34 A CA 1.462 53.491 52.037 -0.013 0.000 0.631 34 A CB -0.776 18.202 19.000 -0.036 0.000 0.814 34 A HN 0.444 nan 8.150 nan 0.000 0.446 35 Y N 0.435 120.643 120.300 -0.155 0.000 2.163 35 Y HA -0.144 4.406 4.550 0.001 0.000 0.288 35 Y C 1.952 177.855 175.900 0.004 0.000 1.136 35 Y CA 1.800 59.844 58.100 -0.092 0.000 1.147 35 Y CB -0.373 37.990 38.460 -0.162 0.000 0.987 35 Y HN 0.214 nan 8.280 nan 0.000 0.509 36 L N 0.140 121.333 121.223 -0.051 0.000 1.990 36 L HA -0.294 4.047 4.340 0.001 0.000 0.213 36 L C 2.781 179.570 176.870 -0.134 0.000 1.072 36 L CA 2.052 56.761 54.840 -0.218 0.000 0.755 36 L CB -0.678 41.082 42.059 -0.499 0.000 0.889 36 L HN 0.169 nan 8.230 nan 0.000 0.432 37 R N 0.208 120.674 120.500 -0.056 0.000 2.103 37 R HA -0.199 4.142 4.340 0.001 0.000 0.242 37 R C 2.074 178.326 176.300 -0.080 0.000 1.142 37 R CA 1.987 58.077 56.100 -0.016 0.000 0.960 37 R CB -0.154 30.148 30.300 0.003 0.000 0.858 37 R HN 0.399 nan 8.270 nan 0.000 0.439 38 N N 0.158 118.777 118.700 -0.135 0.000 2.331 38 N HA -0.086 4.655 4.740 0.001 0.000 0.180 38 N C 0.649 175.985 175.510 -0.290 0.000 1.019 38 N CA 1.068 54.017 53.050 -0.167 0.000 0.881 38 N CB -0.027 38.385 38.487 -0.125 0.000 0.972 38 N HN 0.377 nan 8.380 nan 0.000 0.435 39 N N -1.379 117.058 118.700 -0.439 0.000 2.239 39 N HA 0.092 4.832 4.740 0.001 0.000 0.208 39 N C 0.120 175.067 175.510 -0.938 0.000 1.200 39 N CA 0.173 52.775 53.050 -0.747 0.000 0.895 39 N CB 0.566 38.409 38.487 -1.073 0.000 1.085 39 N HN 0.251 nan 8.380 nan 0.000 0.500 40 Y N 0.403 120.568 120.300 -0.225 0.000 2.563 40 Y HA 0.504 5.055 4.550 0.001 0.000 0.250 40 Y C 0.725 176.672 175.900 0.078 0.000 1.126 40 Y CA -0.493 57.564 58.100 -0.071 0.000 1.231 40 Y CB 0.820 39.138 38.460 -0.237 0.000 1.288 40 Y HN -0.095 nan 8.280 nan 0.000 0.537 41 A N 0.633 123.505 122.820 0.087 0.000 2.281 41 A HA 0.684 5.005 4.320 0.001 0.000 0.329 41 A C -2.665 174.909 177.584 -0.017 0.000 1.122 41 A CA -1.959 50.114 52.037 0.061 0.000 0.850 41 A CB 0.279 19.310 19.000 0.052 0.000 1.207 41 A HN -0.135 nan 8.150 nan 0.000 0.495 42 P HA 0.101 nan 4.420 nan 0.000 0.267 42 P C -1.757 175.518 177.300 -0.043 0.000 1.200 42 P CA -0.575 62.501 63.100 -0.041 0.000 0.772 42 P CB 0.251 31.929 31.700 -0.035 0.000 0.855 43 P HA 0.074 nan 4.420 nan 0.000 0.230 43 P C 0.998 178.262 177.300 -0.060 0.000 1.168 43 P CA 0.960 64.044 63.100 -0.028 0.000 0.793 43 P CB 0.468 32.177 31.700 0.015 0.000 0.851 44 R N -0.085 120.348 120.500 -0.112 0.000 2.189 44 R HA 0.056 4.397 4.340 0.001 0.000 0.218 44 R C 2.159 178.362 176.300 -0.162 0.000 1.074 44 R CA 1.290 57.286 56.100 -0.172 0.000 0.991 44 R CB -0.641 29.496 30.300 -0.272 0.000 0.883 44 R HN 0.208 nan 8.270 nan 0.000 0.457 45 G N 0.534 109.272 108.800 -0.103 0.000 3.189 45 G HA2 -0.047 3.914 3.960 0.001 0.000 0.225 45 G HA3 -0.047 3.914 3.960 0.001 0.000 0.225 45 G C -0.378 174.445 174.900 -0.127 0.000 1.159 45 G CA -0.292 44.796 45.100 -0.020 0.000 0.763 45 G HN 0.066 nan 8.290 nan 0.000 0.549 46 D N 1.200 121.522 120.400 -0.130 0.000 2.359 46 D HA 0.158 4.799 4.640 0.001 0.000 0.250 46 D C 1.541 177.702 176.300 -0.231 0.000 1.264 46 D CA -0.091 53.819 54.000 -0.149 0.000 0.911 46 D CB 1.274 42.025 40.800 -0.081 0.000 1.056 46 D HN 0.111 nan 8.370 nan 0.000 0.499 47 L N 0.795 121.786 121.223 -0.387 0.000 2.599 47 L HA -0.006 4.334 4.340 0.001 0.000 0.230 47 L C 2.066 178.659 176.870 -0.462 0.000 1.141 47 L CA -0.057 54.402 54.840 -0.634 0.000 0.877 47 L CB -0.107 41.212 42.059 -1.233 0.000 1.009 47 L HN 0.439 nan 8.230 nan 0.000 0.447 48 C N -0.093 119.099 119.300 -0.180 0.000 2.446 48 C HA -0.074 4.387 4.460 0.001 0.000 0.277 48 C C 1.596 176.586 174.990 0.001 0.000 1.275 48 C CA 0.237 59.246 59.018 -0.015 0.000 1.727 48 C CB -0.842 26.896 27.740 -0.004 0.000 2.010 48 C HN 0.494 nan 8.230 nan 0.000 0.486 49 N N 1.162 119.847 118.700 -0.024 0.000 2.411 49 N HA 0.108 4.848 4.740 0.001 0.000 0.259 49 N C -1.488 174.035 175.510 0.022 0.000 1.103 49 N CA -1.547 51.509 53.050 0.010 0.000 0.954 49 N CB 1.217 39.717 38.487 0.021 0.000 1.085 49 N HN 0.282 nan 8.380 nan 0.000 0.485 50 P HA -0.014 nan 4.420 nan 0.000 0.230 50 P C 0.115 177.479 177.300 0.107 0.000 1.158 50 P CA 0.652 63.793 63.100 0.069 0.000 0.769 50 P CB 0.516 32.261 31.700 0.075 0.000 0.807 51 N N -0.001 118.769 118.700 0.118 0.000 2.398 51 N HA 0.056 4.797 4.740 0.001 0.000 0.188 51 N C 1.165 176.817 175.510 0.236 0.000 1.122 51 N CA 0.312 53.470 53.050 0.180 0.000 0.866 51 N CB -0.063 38.513 38.487 0.148 0.000 0.970 51 N HN 0.162 nan 8.380 nan 0.000 0.462 52 G N -0.625 108.258 108.800 0.137 0.000 2.522 52 G HA2 0.251 4.212 3.960 0.001 0.000 0.304 52 G HA3 0.251 4.212 3.960 0.001 0.000 0.304 52 G C 1.038 175.864 174.900 -0.124 0.000 1.210 52 G CA -0.508 44.636 45.100 0.072 0.000 0.960 52 G HN 0.042 nan 8.290 nan 0.000 0.497 53 V N 1.197 120.932 119.914 -0.298 0.000 2.453 53 V HA 0.010 4.131 4.120 0.001 0.000 0.247 53 V C 2.584 178.543 176.094 -0.224 0.000 1.048 53 V CA 2.915 64.855 62.300 -0.601 0.000 1.049 53 V CB -0.810 30.733 31.823 -0.467 0.000 0.672 53 V HN 0.829 nan 8.190 nan 0.000 0.457 54 G N 0.290 108.999 108.800 -0.152 0.000 2.514 54 G HA2 -0.205 3.756 3.960 0.001 0.000 0.217 54 G HA3 -0.205 3.756 3.960 0.001 0.000 0.217 54 G C -0.148 174.731 174.900 -0.035 0.000 1.198 54 G CA 1.224 46.285 45.100 -0.066 0.000 0.780 54 G HN 0.547 nan 8.290 nan 0.000 0.565 55 P HA -0.127 nan 4.420 nan 0.000 0.215 55 P C 1.343 178.659 177.300 0.027 0.000 1.153 55 P CA 1.093 64.176 63.100 -0.028 0.000 0.853 55 P CB -0.129 31.557 31.700 -0.023 0.000 0.788 56 W N 1.533 122.732 121.300 -0.168 0.000 2.335 56 W HA -0.189 4.471 4.660 0.001 0.000 0.311 56 W C 2.062 178.490 176.519 -0.153 0.000 1.213 56 W CA 1.859 59.100 57.345 -0.173 0.000 1.274 56 W CB -0.481 28.769 29.460 -0.350 0.000 1.148 56 W HN -0.191 nan 8.180 nan 0.000 0.498 57 K N -0.094 120.382 120.400 0.128 0.000 2.009 57 K HA -0.211 4.110 4.320 0.001 0.000 0.210 57 K C 2.009 178.561 176.600 -0.080 0.000 1.049 57 K CA 2.012 58.328 56.287 0.049 0.000 0.929 57 K CB -0.952 31.709 32.500 0.268 0.000 0.714 57 K HN 0.282 nan 8.250 nan 0.000 0.440 58 L N 0.554 121.795 121.223 0.030 0.000 2.131 58 L HA -0.176 4.165 4.340 0.001 0.000 0.210 58 L C 2.747 179.566 176.870 -0.084 0.000 1.092 58 L CA 1.089 55.960 54.840 0.051 0.000 0.759 58 L CB -0.373 41.762 42.059 0.126 0.000 0.903 58 L HN 0.207 nan 8.230 nan 0.000 0.435 59 R N -0.575 119.817 120.500 -0.180 0.000 2.066 59 R HA -0.158 4.182 4.340 0.001 0.000 0.232 59 R C 2.494 178.541 176.300 -0.423 0.000 1.131 59 R CA 1.880 57.833 56.100 -0.246 0.000 0.955 59 R CB -0.356 29.798 30.300 -0.243 0.000 0.851 59 R HN 0.399 nan 8.270 nan 0.000 0.432 60 C N 0.537 119.388 119.300 -0.748 0.000 2.413 60 C HA -0.096 4.364 4.460 0.001 0.000 0.276 60 C C 2.599 177.050 174.990 -0.898 0.000 1.236 60 C CA 0.558 58.884 59.018 -1.153 0.000 1.735 60 C CB -0.965 25.523 27.740 -2.086 0.000 2.031 60 C HN 0.483 nan 8.230 nan 0.000 0.474 61 L N 1.092 121.987 121.223 -0.547 0.000 1.970 61 L HA -0.188 4.153 4.340 0.001 0.000 0.212 61 L C 2.933 179.806 176.870 0.004 0.000 1.071 61 L CA 1.856 56.614 54.840 -0.136 0.000 0.751 61 L CB -0.904 41.190 42.059 0.059 0.000 0.889 61 L HN 0.344 nan 8.230 nan 0.000 0.432 62 A N -0.603 122.204 122.820 -0.022 0.000 1.883 62 A HA -0.291 4.030 4.320 0.001 0.000 0.217 62 A C 2.195 179.762 177.584 -0.027 0.000 1.186 62 A CA 1.914 53.969 52.037 0.029 0.000 0.624 62 A CB -0.659 18.345 19.000 0.005 0.000 0.822 62 A HN 0.517 nan 8.150 nan 0.000 0.444 63 Q N -1.050 118.672 119.800 -0.131 0.000 2.124 63 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 63 Q C 2.205 178.087 176.000 -0.196 0.000 0.977 63 Q CA 1.908 57.627 55.803 -0.140 0.000 0.850 63 Q CB -0.373 28.265 28.738 -0.168 0.000 0.901 63 Q HN 0.723 nan 8.270 nan 0.000 0.429 64 T N 0.430 114.793 114.554 -0.318 0.000 2.701 64 T HA -0.107 4.244 4.350 0.001 0.000 0.263 64 T C 1.414 175.714 174.700 -0.668 0.000 1.040 64 T CA 1.138 62.881 62.100 -0.595 0.000 1.147 64 T CB -0.397 68.038 68.868 -0.722 0.000 0.865 64 T HN 0.200 nan 8.240 nan 0.000 0.426 65 F N 1.656 121.350 119.950 -0.425 0.000 2.216 65 F HA 0.009 4.537 4.527 0.001 0.000 0.300 65 F C 2.639 178.223 175.800 -0.361 0.000 1.085 65 F CA 0.657 58.351 58.000 -0.509 0.000 1.326 65 F CB -0.467 38.216 39.000 -0.528 0.000 1.027 65 F HN 0.131 nan 8.300 nan 0.000 0.497 66 A N -0.040 122.763 122.820 -0.028 0.000 2.067 66 A HA -0.182 4.139 4.320 0.001 0.000 0.219 66 A C 2.218 179.796 177.584 -0.011 0.000 1.158 66 A CA 1.834 53.884 52.037 0.022 0.000 0.661 66 A CB -1.352 17.658 19.000 0.016 0.000 0.801 66 A HN 0.432 nan 8.150 nan 0.000 0.452 67 T N -3.695 110.807 114.554 -0.086 0.000 2.962 67 T HA 0.237 4.588 4.350 0.001 0.000 0.270 67 T C 1.589 176.283 174.700 -0.011 0.000 1.088 67 T CA 1.313 63.387 62.100 -0.042 0.000 1.127 67 T CB -0.589 68.245 68.868 -0.056 0.000 0.883 67 T HN 1.720 nan 8.240 nan 0.000 0.493 68 G N 1.090 109.869 108.800 -0.035 0.000 2.143 68 G HA2 -0.260 3.700 3.960 0.001 0.000 0.248 68 G HA3 -0.260 3.700 3.960 0.001 0.000 0.248 68 G C 0.476 175.373 174.900 -0.006 0.000 0.991 68 G CA 0.443 45.552 45.100 0.015 0.000 0.689 68 G HN 0.617 nan 8.290 nan 0.000 0.522 69 E N -1.134 119.031 120.200 -0.059 0.000 2.460 69 E HA 0.238 4.589 4.350 0.001 0.000 0.200 69 E C 0.532 177.017 176.600 -0.192 0.000 1.011 69 E CA 0.162 56.558 56.400 -0.007 0.000 0.912 69 E CB 0.923 30.735 29.700 0.186 0.000 0.953 69 E HN 0.323 nan 8.360 nan 0.000 0.494 70 V N 2.652 122.377 119.914 -0.315 0.000 2.270 70 V HA 0.177 4.298 4.120 0.001 0.000 0.263 70 V C -0.333 175.781 176.094 0.033 0.000 1.066 70 V CA -0.355 61.767 62.300 -0.296 0.000 0.857 70 V CB 0.311 31.837 31.823 -0.495 0.000 1.099 70 V HN 0.103 nan 8.190 nan 0.000 0.476 71 S N 2.275 118.014 115.700 0.066 0.000 2.569 71 S HA 1.020 5.491 4.470 0.001 0.000 0.280 71 S C -0.159 174.407 174.600 -0.057 0.000 1.111 71 S CA -0.232 57.863 58.200 -0.175 0.000 0.887 71 S CB 2.660 65.813 63.200 -0.078 0.000 1.095 71 S HN 1.134 nan 8.310 nan 0.000 0.476 72 G N 0.581 109.174 108.800 -0.346 0.000 2.323 72 G HA2 0.363 4.323 3.960 0.001 0.000 0.291 72 G HA3 0.363 4.323 3.960 0.001 0.000 0.291 72 G C -0.421 174.527 174.900 0.078 0.000 1.278 72 G CA -0.565 44.581 45.100 0.076 0.000 0.860 72 G HN 0.701 nan 8.290 nan 0.000 0.504 73 R N -0.982 119.663 120.500 0.242 0.000 2.167 73 R HA 0.281 4.621 4.340 0.001 0.000 0.201 73 R C 1.069 177.543 176.300 0.289 0.000 1.024 73 R CA 1.530 57.748 56.100 0.197 0.000 1.053 73 R CB 0.182 30.549 30.300 0.112 0.000 0.987 73 R HN 0.763 nan 8.270 nan 0.000 0.493 74 T N -1.383 113.350 114.554 0.299 0.000 2.908 74 T HA 0.595 4.945 4.350 0.001 0.000 0.290 74 T C -0.649 174.071 174.700 0.033 0.000 1.034 74 T CA -0.791 61.409 62.100 0.167 0.000 1.010 74 T CB 2.109 71.028 68.868 0.084 0.000 1.068 74 T HN 0.110 nan 8.240 nan 0.000 0.481 75 L N 1.888 123.044 121.223 -0.111 0.000 2.505 75 L HA 0.758 5.099 4.340 0.001 0.000 0.259 75 L C -2.015 174.756 176.870 -0.164 0.000 0.952 75 L CA -1.084 53.570 54.840 -0.310 0.000 0.840 75 L CB 1.722 43.358 42.059 -0.706 0.000 1.358 75 L HN 0.828 nan 8.230 nan 0.000 0.409 76 I N 2.664 123.148 120.570 -0.144 0.000 2.509 76 I HA 0.379 4.550 4.170 0.001 0.000 0.293 76 I C -1.263 174.792 176.117 -0.103 0.000 1.020 76 I CA -0.515 60.727 61.300 -0.096 0.000 1.088 76 I CB 2.012 39.973 38.000 -0.064 0.000 1.267 76 I HN 0.538 nan 8.210 nan 0.000 0.430 77 D N 6.504 126.845 120.400 -0.098 0.000 2.329 77 D HA 0.355 4.995 4.640 0.001 0.000 0.232 77 D C -0.660 175.585 176.300 -0.092 0.000 1.088 77 D CA -0.332 53.604 54.000 -0.106 0.000 0.835 77 D CB 0.969 41.692 40.800 -0.128 0.000 1.078 77 D HN 0.137 nan 8.370 nan 0.000 0.495 78 I N 3.610 124.127 120.570 -0.089 0.000 2.301 78 I HA 0.314 4.485 4.170 0.001 0.000 0.292 78 I C 1.366 177.431 176.117 -0.087 0.000 1.046 78 I CA -0.349 60.901 61.300 -0.083 0.000 1.282 78 I CB 0.263 38.214 38.000 -0.082 0.000 1.409 78 I HN 0.775 nan 8.210 nan 0.000 0.484 79 G N 4.665 113.413 108.800 -0.088 0.000 2.324 79 G HA2 -0.261 3.699 3.960 0.001 0.000 0.292 79 G HA3 -0.261 3.699 3.960 0.001 0.000 0.292 79 G C 0.922 175.770 174.900 -0.086 0.000 1.079 79 G CA 0.427 45.468 45.100 -0.098 0.000 1.026 79 G HN 0.609 nan 8.290 nan 0.000 0.506 80 S N -0.346 115.299 115.700 -0.092 0.000 2.420 80 S HA 0.197 4.667 4.470 0.001 0.000 0.237 80 S C 2.489 177.042 174.600 -0.078 0.000 1.023 80 S CA 1.526 59.661 58.200 -0.108 0.000 0.991 80 S CB -0.423 62.705 63.200 -0.119 0.000 0.792 80 S HN 2.462 nan 8.310 nan 0.000 0.488 81 G N 1.924 110.681 108.800 -0.071 0.000 2.564 81 G HA2 -0.260 3.701 3.960 0.001 0.000 0.273 81 G HA3 -0.260 3.701 3.960 0.001 0.000 0.273 81 G C -2.509 172.403 174.900 0.018 0.000 1.242 81 G CA 0.068 45.142 45.100 -0.043 0.000 0.951 81 G HN 0.349 nan 8.290 nan 0.000 0.564 82 P HA 0.257 nan 4.420 nan 0.000 0.248 82 P C 0.193 177.540 177.300 0.077 0.000 1.708 82 P CA 1.055 64.228 63.100 0.123 0.000 1.062 82 P CB 0.015 31.836 31.700 0.201 0.000 1.562 83 T N -3.081 111.421 114.554 -0.086 0.000 2.887 83 T HA 0.470 4.821 4.350 0.001 0.000 0.288 83 T C 0.656 174.892 174.700 -0.774 0.000 1.021 83 T CA -0.600 61.260 62.100 -0.400 0.000 1.000 83 T CB 2.036 70.693 68.868 -0.351 0.000 1.034 83 T HN -0.151 nan 8.240 nan 0.000 0.467 84 V N -0.087 118.943 119.914 -1.475 0.000 3.548 84 V HA 0.220 4.340 4.120 0.001 0.000 0.279 84 V C 1.797 177.260 176.094 -1.053 0.000 1.446 84 V CA 0.434 62.021 62.300 -1.189 0.000 1.023 84 V CB -1.655 29.369 31.823 -1.331 0.000 0.820 84 V HN 0.945 nan 8.190 nan 0.000 0.438 85 Y N 2.889 122.470 120.300 -1.200 0.000 2.241 85 Y HA -0.203 4.348 4.550 0.001 0.000 0.286 85 Y C 2.341 178.065 175.900 -0.293 0.000 1.166 85 Y CA 1.940 59.670 58.100 -0.617 0.000 1.203 85 Y CB -0.811 37.334 38.460 -0.526 0.000 0.977 85 Y HN 0.456 nan 8.280 nan 0.000 0.529 86 Q N 1.217 120.214 119.800 -1.338 0.000 2.488 86 Q HA -0.040 4.301 4.340 0.001 0.000 0.211 86 Q C 1.178 176.959 176.000 -0.365 0.000 0.967 86 Q CA 1.270 56.572 55.803 -0.836 0.000 0.926 86 Q CB -0.353 27.865 28.738 -0.865 0.000 0.992 86 Q HN 0.737 nan 8.270 nan 0.000 0.506 87 L N -0.049 120.962 121.223 -0.353 0.000 2.766 87 L HA 0.195 4.535 4.340 0.001 0.000 0.242 87 L C 1.895 178.664 176.870 -0.169 0.000 1.136 87 L CA -0.177 54.528 54.840 -0.225 0.000 0.933 87 L CB 0.070 42.002 42.059 -0.212 0.000 1.241 87 L HN 0.048 nan 8.230 nan 0.000 0.522 88 L N -0.321 120.822 121.223 -0.133 0.000 1.989 88 L HA -0.203 4.138 4.340 0.001 0.000 0.211 88 L C 2.481 179.318 176.870 -0.055 0.000 1.071 88 L CA 1.560 56.376 54.840 -0.042 0.000 0.749 88 L CB -0.440 41.646 42.059 0.044 0.000 0.890 88 L HN 0.225 nan 8.230 nan 0.000 0.431 89 S N -0.512 115.137 115.700 -0.085 0.000 2.461 89 S HA 0.018 4.488 4.470 0.001 0.000 0.228 89 S C 2.072 176.393 174.600 -0.465 0.000 1.005 89 S CA 0.779 58.897 58.200 -0.135 0.000 0.942 89 S CB -0.036 63.161 63.200 -0.005 0.000 0.776 89 S HN 0.457 nan 8.310 nan 0.000 0.514 90 A N 1.296 123.712 122.820 -0.673 0.000 1.929 90 A HA -0.112 4.208 4.320 0.001 0.000 0.216 90 A C 2.454 179.873 177.584 -0.276 0.000 1.176 90 A CA 1.353 52.785 52.037 -1.008 0.000 0.628 90 A CB -1.354 17.301 19.000 -0.575 0.000 0.816 90 A HN 0.789 nan 8.150 nan 0.000 0.444 91 C N -0.006 119.209 119.300 -0.142 0.000 2.409 91 C HA -0.041 4.419 4.460 0.001 0.000 0.284 91 C C 2.667 177.647 174.990 -0.017 0.000 1.354 91 C CA 1.005 60.008 59.018 -0.025 0.000 1.787 91 C CB -1.830 25.902 27.740 -0.012 0.000 1.900 91 C HN 0.697 nan 8.230 nan 0.000 0.520 92 S N -1.182 114.472 115.700 -0.076 0.000 2.603 92 S HA 0.062 4.533 4.470 0.001 0.000 0.220 92 S C 1.273 175.653 174.600 -0.366 0.000 0.967 92 S CA 0.395 58.481 58.200 -0.190 0.000 0.920 92 S CB -0.951 62.109 63.200 -0.233 0.000 0.773 92 S HN 0.865 nan 8.310 nan 0.000 0.529 93 H N -0.623 118.356 119.070 -0.152 0.000 2.986 93 H HA 0.397 4.953 4.556 0.001 0.000 0.267 93 H C -1.026 173.926 175.328 -0.627 0.000 1.072 93 H CA -0.043 55.805 56.048 -0.333 0.000 1.202 93 H CB 0.501 30.070 29.762 -0.323 0.000 1.535 93 H HN 0.415 nan 8.280 nan 0.000 0.522 94 F N 1.275 121.251 119.950 0.043 0.000 2.573 94 F HA 0.146 4.674 4.527 0.001 0.000 0.316 94 F C 1.151 176.953 175.800 0.004 0.000 1.148 94 F CA -0.830 57.192 58.000 0.037 0.000 0.940 94 F CB 1.733 40.762 39.000 0.049 0.000 1.214 94 F HN -0.011 nan 8.300 nan 0.000 0.448 95 E N 0.132 120.418 120.200 0.143 0.000 2.299 95 E HA -0.063 4.288 4.350 0.001 0.000 0.193 95 E C -0.224 176.425 176.600 0.083 0.000 0.998 95 E CA 0.559 57.006 56.400 0.077 0.000 0.851 95 E CB 0.545 30.268 29.700 0.038 0.000 0.795 95 E HN 0.441 nan 8.360 nan 0.000 0.492 96 D N 1.087 121.556 120.400 0.113 0.000 2.425 96 D HA 0.292 4.933 4.640 0.001 0.000 0.240 96 D C -0.955 175.385 176.300 0.066 0.000 1.080 96 D CA -0.503 53.542 54.000 0.076 0.000 0.836 96 D CB 0.985 41.824 40.800 0.064 0.000 1.125 96 D HN 0.088 nan 8.370 nan 0.000 0.525 97 I N 2.611 123.203 120.570 0.036 0.000 2.436 97 I HA 0.195 4.366 4.170 0.001 0.000 0.289 97 I C -0.049 176.061 176.117 -0.011 0.000 1.010 97 I CA -0.595 60.706 61.300 0.001 0.000 1.098 97 I CB 2.272 40.272 38.000 -0.000 0.000 1.266 97 I HN 0.135 nan 8.210 nan 0.000 0.434 98 T N 7.165 121.701 114.554 -0.031 0.000 2.779 98 T HA 0.571 4.921 4.350 0.001 0.000 0.280 98 T C -0.148 174.524 174.700 -0.047 0.000 0.987 98 T CA -0.520 61.562 62.100 -0.030 0.000 0.966 98 T CB 1.205 70.056 68.868 -0.028 0.000 0.933 98 T HN 0.378 nan 8.240 nan 0.000 0.442 99 M N 2.928 122.504 119.600 -0.040 0.000 2.472 99 M HA 0.556 5.036 4.480 0.001 0.000 0.331 99 M C 0.258 176.530 176.300 -0.047 0.000 1.170 99 M CA -0.780 54.487 55.300 -0.054 0.000 1.009 99 M CB 2.056 34.626 32.600 -0.051 0.000 1.672 99 M HN 0.734 nan 8.290 nan 0.000 0.453 100 T N -1.381 113.138 114.554 -0.058 0.000 2.903 100 T HA 0.777 5.128 4.350 0.001 0.000 0.299 100 T C -1.548 173.117 174.700 -0.058 0.000 1.093 100 T CA -0.741 61.328 62.100 -0.053 0.000 1.002 100 T CB 2.542 71.379 68.868 -0.052 0.000 1.127 100 T HN 0.718 nan 8.240 nan 0.000 0.488 101 D N -0.250 120.119 120.400 -0.052 0.000 2.706 101 D HA 0.338 4.979 4.640 0.001 0.000 0.227 101 D C -0.071 176.209 176.300 -0.033 0.000 1.233 101 D CA -0.679 53.289 54.000 -0.054 0.000 0.768 101 D CB 1.389 42.147 40.800 -0.070 0.000 1.490 101 D HN 0.417 nan 8.370 nan 0.000 0.458 102 F N 2.092 121.930 119.950 -0.187 0.000 2.134 102 F HA 0.208 4.735 4.527 0.001 0.000 0.299 102 F C 0.265 175.986 175.800 -0.131 0.000 1.097 102 F CA 1.072 58.968 58.000 -0.172 0.000 1.264 102 F CB 0.155 39.005 39.000 -0.250 0.000 1.001 102 F HN 0.291 nan 8.300 nan 0.000 0.479 103 L N 0.903 122.104 121.223 -0.037 0.000 2.326 103 L HA 0.134 4.474 4.340 0.001 0.000 0.278 103 L C 1.465 178.296 176.870 -0.065 0.000 1.092 103 L CA -0.272 54.533 54.840 -0.058 0.000 0.810 103 L CB 1.355 43.417 42.059 0.004 0.000 1.153 103 L HN 0.031 nan 8.230 nan 0.000 0.439 104 E N 2.483 122.646 120.200 -0.062 0.000 2.077 104 E HA -0.178 4.172 4.350 0.001 0.000 0.193 104 E C 1.628 178.243 176.600 0.024 0.000 0.989 104 E CA 1.850 58.233 56.400 -0.029 0.000 0.800 104 E CB -0.030 29.653 29.700 -0.029 0.000 0.746 104 E HN 0.531 nan 8.360 nan 0.000 0.452 105 V N -0.262 119.689 119.914 0.061 0.000 2.392 105 V HA -0.311 3.810 4.120 0.001 0.000 0.249 105 V C 1.895 178.061 176.094 0.119 0.000 1.059 105 V CA 2.392 64.755 62.300 0.105 0.000 1.051 105 V CB -1.147 30.770 31.823 0.158 0.000 0.658 105 V HN 0.245 nan 8.190 nan 0.000 0.455 106 N N 0.171 118.932 118.700 0.103 0.000 2.216 106 N HA -0.061 4.679 4.740 0.001 0.000 0.183 106 N C 2.084 177.634 175.510 0.068 0.000 1.017 106 N CA 1.089 54.197 53.050 0.097 0.000 0.861 106 N CB -0.155 38.350 38.487 0.031 0.000 0.986 106 N HN 0.502 nan 8.380 nan 0.000 0.428 107 R N 0.770 121.293 120.500 0.038 0.000 2.115 107 R HA -0.037 4.303 4.340 0.001 0.000 0.226 107 R C 1.941 178.277 176.300 0.060 0.000 1.100 107 R CA 0.867 56.987 56.100 0.033 0.000 0.980 107 R CB -0.088 30.214 30.300 0.004 0.000 0.875 107 R HN 0.384 nan 8.270 nan 0.000 0.445 108 Q N 0.190 120.031 119.800 0.068 0.000 2.119 108 Q HA -0.186 4.155 4.340 0.001 0.000 0.201 108 Q C 1.831 177.900 176.000 0.114 0.000 0.972 108 Q CA 1.276 57.127 55.803 0.081 0.000 0.847 108 Q CB 0.099 28.882 28.738 0.075 0.000 0.903 108 Q HN 0.203 nan 8.270 nan 0.000 0.433 109 E N 0.945 121.225 120.200 0.133 0.000 2.047 109 E HA -0.126 4.224 4.350 0.001 0.000 0.191 109 E C 1.808 178.535 176.600 0.212 0.000 0.987 109 E CA 0.820 57.326 56.400 0.176 0.000 0.799 109 E CB -0.181 29.628 29.700 0.180 0.000 0.752 109 E HN 0.246 nan 8.360 nan 0.000 0.449 110 L N -0.201 121.124 121.223 0.170 0.000 2.043 110 L HA -0.172 4.169 4.340 0.001 0.000 0.212 110 L C 2.463 179.468 176.870 0.224 0.000 1.075 110 L CA 1.413 56.362 54.840 0.182 0.000 0.752 110 L CB -0.859 41.257 42.059 0.095 0.000 0.891 110 L HN 0.360 nan 8.230 nan 0.000 0.432 111 G N -0.556 108.340 108.800 0.160 0.000 2.440 111 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 111 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 111 G C 1.724 176.718 174.900 0.156 0.000 1.154 111 G CA 0.464 45.644 45.100 0.134 0.000 0.767 111 G HN 0.272 nan 8.290 nan 0.000 0.552 112 R N -1.274 119.336 120.500 0.183 0.000 2.105 112 R HA -0.130 4.211 4.340 0.001 0.000 0.239 112 R C 2.244 178.687 176.300 0.238 0.000 1.135 112 R CA 1.408 57.619 56.100 0.185 0.000 0.967 112 R CB -0.319 30.097 30.300 0.194 0.000 0.861 112 R HN 0.584 nan 8.270 nan 0.000 0.442 113 W N 0.669 122.060 121.300 0.153 0.000 2.523 113 W HA 0.022 4.683 4.660 0.001 0.000 0.278 113 W C 1.439 178.037 176.519 0.131 0.000 1.236 113 W CA 0.684 58.141 57.345 0.186 0.000 1.306 113 W CB 0.004 29.636 29.460 0.288 0.000 1.101 113 W HN -0.063 nan 8.180 nan 0.000 0.577 114 L N 0.375 121.729 121.223 0.219 0.000 2.109 114 L HA -0.166 4.174 4.340 0.001 0.000 0.207 114 L C 2.087 178.904 176.870 -0.088 0.000 1.086 114 L CA 0.896 55.758 54.840 0.037 0.000 0.760 114 L CB -0.647 41.496 42.059 0.141 0.000 0.910 114 L HN -0.064 nan 8.230 nan 0.000 0.437 115 Q N 0.123 119.904 119.800 -0.031 0.000 2.320 115 Q HA 0.017 4.357 4.340 0.001 0.000 0.201 115 Q C 0.003 175.961 176.000 -0.071 0.000 0.910 115 Q CA 0.053 55.832 55.803 -0.041 0.000 0.946 115 Q CB 0.162 28.902 28.738 0.003 0.000 1.062 115 Q HN 0.455 nan 8.270 nan 0.000 0.503 116 E N 0.632 120.752 120.200 -0.133 0.000 2.440 116 E HA -0.231 4.120 4.350 0.001 0.000 0.246 116 E C -0.595 175.984 176.600 -0.035 0.000 1.165 116 E CA 0.505 56.827 56.400 -0.131 0.000 0.726 116 E CB -1.344 28.269 29.700 -0.145 0.000 1.271 116 E HN 0.528 nan 8.360 nan 0.000 0.397 117 E N 0.419 120.624 120.200 0.008 0.000 2.405 117 E HA 0.221 4.572 4.350 0.001 0.000 0.253 117 E C -2.174 174.457 176.600 0.051 0.000 1.257 117 E CA -1.617 54.802 56.400 0.033 0.000 0.960 117 E CB 0.316 30.046 29.700 0.050 0.000 1.077 117 E HN -0.026 nan 8.360 nan 0.000 0.512 118 P HA 0.114 nan 4.420 nan 0.000 0.275 118 P C 0.263 177.608 177.300 0.076 0.000 1.227 118 P CA 0.344 63.477 63.100 0.054 0.000 0.781 118 P CB 0.773 32.498 31.700 0.042 0.000 0.906 119 G N 1.315 110.162 108.800 0.078 0.000 2.205 119 G HA2 -0.217 3.744 3.960 0.001 0.000 0.261 119 G HA3 -0.217 3.744 3.960 0.001 0.000 0.261 119 G C 0.531 175.516 174.900 0.142 0.000 0.980 119 G CA 0.046 45.202 45.100 0.094 0.000 0.632 119 G HN 0.865 nan 8.290 nan 0.000 0.533 120 A N 0.012 122.935 122.820 0.171 0.000 2.586 120 A HA 0.426 4.747 4.320 0.001 0.000 0.231 120 A C 0.351 178.111 177.584 0.294 0.000 1.055 120 A CA 0.615 52.821 52.037 0.283 0.000 0.756 120 A CB 0.061 19.245 19.000 0.308 0.000 0.988 120 A HN 1.449 nan 8.150 nan 0.000 0.509 121 F N 1.686 121.757 119.950 0.202 0.000 2.506 121 F HA 0.269 4.796 4.527 0.001 0.000 0.351 121 F C 0.719 176.518 175.800 -0.002 0.000 1.136 121 F CA -0.026 57.964 58.000 -0.016 0.000 1.298 121 F CB 0.513 39.391 39.000 -0.203 0.000 1.145 121 F HN 0.658 nan 8.300 nan 0.000 0.593 122 N N 4.909 123.046 118.700 -0.939 0.000 2.437 122 N HA 0.086 4.826 4.740 0.001 0.000 0.243 122 N C -0.707 174.433 175.510 -0.616 0.000 1.041 122 N CA -0.312 52.426 53.050 -0.520 0.000 0.940 122 N CB 0.052 38.277 38.487 -0.437 0.000 1.133 122 N HN 0.659 nan 8.380 nan 0.000 0.506 123 W N 1.922 123.278 121.300 0.094 0.000 3.316 123 W HA 0.122 4.782 4.660 0.001 0.000 0.327 123 W C 2.038 178.667 176.519 0.184 0.000 1.232 123 W CA -0.243 57.189 57.345 0.145 0.000 1.805 123 W CB 0.152 29.565 29.460 -0.078 0.000 1.090 123 W HN 0.642 nan 8.180 nan 0.000 0.654 124 S N 0.244 116.054 115.700 0.182 0.000 2.370 124 S HA -0.275 4.196 4.470 0.001 0.000 0.226 124 S C 1.913 176.392 174.600 -0.202 0.000 1.033 124 S CA 1.174 59.270 58.200 -0.172 0.000 1.011 124 S CB -0.435 62.360 63.200 -0.675 0.000 0.852 124 S HN 0.085 nan 8.310 nan 0.000 0.457 125 M N 0.508 120.055 119.600 -0.088 0.000 2.106 125 M HA -0.079 4.401 4.480 0.001 0.000 0.259 125 M C 2.118 178.460 176.300 0.070 0.000 1.068 125 M CA 1.583 56.847 55.300 -0.060 0.000 1.100 125 M CB -1.617 30.914 32.600 -0.115 0.000 1.351 125 M HN 0.405 nan 8.290 nan 0.000 0.404 126 Y N 0.435 120.843 120.300 0.181 0.000 2.263 126 Y HA -0.093 4.458 4.550 0.001 0.000 0.292 126 Y C 2.759 178.796 175.900 0.229 0.000 1.130 126 Y CA 1.435 59.683 58.100 0.247 0.000 1.179 126 Y CB -0.859 37.826 38.460 0.374 0.000 0.998 126 Y HN 0.264 nan 8.280 nan 0.000 0.532 127 S N -0.070 115.860 115.700 0.383 0.000 2.368 127 S HA -0.257 4.213 4.470 0.001 0.000 0.225 127 S C 1.864 176.637 174.600 0.288 0.000 1.030 127 S CA 1.484 59.893 58.200 0.349 0.000 0.999 127 S CB -0.454 63.033 63.200 0.479 0.000 0.844 127 S HN 0.515 nan 8.310 nan 0.000 0.459 128 Q N 0.399 120.302 119.800 0.172 0.000 2.030 128 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 128 Q C 2.137 178.163 176.000 0.043 0.000 0.986 128 Q CA 1.466 57.317 55.803 0.080 0.000 0.843 128 Q CB -0.267 28.390 28.738 -0.136 0.000 0.904 128 Q HN 0.630 nan 8.270 nan 0.000 0.420 129 H N -0.592 118.499 119.070 0.034 0.000 2.423 129 H HA -0.015 4.541 4.556 0.001 0.000 0.297 129 H C 2.009 177.372 175.328 0.059 0.000 1.075 129 H CA 1.134 57.194 56.048 0.020 0.000 1.342 129 H CB 0.137 29.875 29.762 -0.040 0.000 1.395 129 H HN 0.327 nan 8.280 nan 0.000 0.530 130 A N 0.448 123.391 122.820 0.204 0.000 1.902 130 A HA -0.163 4.157 4.320 0.001 0.000 0.217 130 A C 2.785 180.435 177.584 0.110 0.000 1.181 130 A CA 1.409 53.538 52.037 0.154 0.000 0.623 130 A CB -1.049 18.051 19.000 0.166 0.000 0.818 130 A HN 0.471 nan 8.150 nan 0.000 0.443 131 C N -1.379 117.992 119.300 0.119 0.000 2.429 131 C HA -0.068 4.393 4.460 0.001 0.000 0.277 131 C C 2.510 177.531 174.990 0.051 0.000 1.262 131 C CA 1.056 60.130 59.018 0.093 0.000 1.733 131 C CB -1.435 26.384 27.740 0.132 0.000 2.010 131 C HN 0.607 nan 8.230 nan 0.000 0.483 132 L N 0.780 122.015 121.223 0.020 0.000 1.989 132 L HA -0.122 4.219 4.340 0.001 0.000 0.211 132 L C 2.268 179.143 176.870 0.009 0.000 1.071 132 L CA 1.865 56.693 54.840 -0.021 0.000 0.749 132 L CB -0.790 41.195 42.059 -0.124 0.000 0.890 132 L HN 0.322 nan 8.230 nan 0.000 0.431 133 I N -1.010 119.580 120.570 0.033 0.000 2.179 133 I HA -0.303 3.867 4.170 0.001 0.000 0.242 133 I C 2.366 178.501 176.117 0.029 0.000 1.088 133 I CA 1.309 62.630 61.300 0.036 0.000 1.357 133 I CB -0.366 37.663 38.000 0.049 0.000 1.051 133 I HN 0.340 nan 8.210 nan 0.000 0.409 134 E N 0.675 120.899 120.200 0.039 0.000 2.118 134 E HA -0.163 4.188 4.350 0.001 0.000 0.195 134 E C 1.366 177.984 176.600 0.029 0.000 0.992 134 E CA 0.899 57.322 56.400 0.038 0.000 0.804 134 E CB -0.215 29.513 29.700 0.048 0.000 0.741 134 E HN 0.635 nan 8.360 nan 0.000 0.458 135 G N 1.199 110.014 108.800 0.025 0.000 2.225 135 G HA2 -0.321 3.640 3.960 0.001 0.000 0.264 135 G HA3 -0.321 3.640 3.960 0.001 0.000 0.264 135 G C 0.389 175.299 174.900 0.016 0.000 1.060 135 G CA 0.729 45.839 45.100 0.018 0.000 0.833 135 G HN 0.237 nan 8.290 nan 0.000 0.498 136 K N -0.499 119.911 120.400 0.017 0.000 2.373 136 K HA 0.437 4.758 4.320 0.001 0.000 0.202 136 K C 1.867 178.471 176.600 0.008 0.000 1.025 136 K CA 0.277 56.570 56.287 0.010 0.000 1.115 136 K CB 0.610 33.114 32.500 0.006 0.000 0.858 136 K HN 1.262 nan 8.250 nan 0.000 0.525 137 G N 2.242 111.050 108.800 0.013 0.000 2.162 137 G HA2 -0.345 3.615 3.960 0.001 0.000 0.260 137 G HA3 -0.345 3.615 3.960 0.001 0.000 0.260 137 G C -0.100 174.808 174.900 0.014 0.000 0.976 137 G CA 0.386 45.493 45.100 0.012 0.000 0.655 137 G HN 0.468 nan 8.290 nan 0.000 0.533 138 E N 0.425 120.636 120.200 0.019 0.000 2.398 138 E HA 0.391 4.742 4.350 0.001 0.000 0.263 138 E C 1.395 178.018 176.600 0.038 0.000 1.046 138 E CA -0.228 56.183 56.400 0.019 0.000 0.908 138 E CB 0.289 30.003 29.700 0.023 0.000 0.963 138 E HN 0.710 nan 8.360 nan 0.000 0.431 139 C N 4.869 124.174 119.300 0.008 0.000 2.459 139 C HA 0.354 4.814 4.460 0.001 0.000 0.374 139 C C 1.729 176.737 174.990 0.030 0.000 1.241 139 C CA -0.747 58.269 59.018 -0.004 0.000 2.352 139 C CB -0.243 27.424 27.740 -0.121 0.000 2.490 139 C HN 1.059 nan 8.230 nan 0.000 0.583 140 W N 1.075 122.402 121.300 0.046 0.000 2.519 140 W HA 0.005 4.666 4.660 0.001 0.000 0.266 140 W C 1.326 177.899 176.519 0.090 0.000 1.253 140 W CA 0.966 58.359 57.345 0.080 0.000 1.274 140 W CB -1.028 28.492 29.460 0.099 0.000 1.114 140 W HN 0.764 nan 8.180 nan 0.000 0.596 141 Q N 1.299 120.718 119.800 -0.635 0.000 2.119 141 Q HA -0.137 4.203 4.340 0.001 0.000 0.201 141 Q C 1.691 177.577 176.000 -0.191 0.000 0.972 141 Q CA 2.146 57.622 55.803 -0.546 0.000 0.847 141 Q CB -0.459 27.852 28.738 -0.711 0.000 0.903 141 Q HN 0.115 nan 8.270 nan 0.000 0.433 142 D N -0.093 120.224 120.400 -0.138 0.000 2.183 142 D HA -0.117 4.524 4.640 0.001 0.000 0.203 142 D C 1.615 177.916 176.300 0.001 0.000 0.969 142 D CA 0.890 54.851 54.000 -0.065 0.000 0.842 142 D CB -0.001 40.762 40.800 -0.061 0.000 0.957 142 D HN 0.059 nan 8.370 nan 0.000 0.484 143 K N 1.436 121.871 120.400 0.057 0.000 1.984 143 K HA -0.106 4.215 4.320 0.001 0.000 0.209 143 K C 1.764 178.459 176.600 0.158 0.000 1.046 143 K CA 1.317 57.671 56.287 0.112 0.000 0.934 143 K CB -0.152 32.452 32.500 0.174 0.000 0.717 143 K HN 0.025 nan 8.250 nan 0.000 0.438 144 E N -0.007 120.337 120.200 0.241 0.000 2.160 144 E HA -0.221 4.129 4.350 0.001 0.000 0.195 144 E C 2.216 178.889 176.600 0.122 0.000 0.991 144 E CA 0.949 57.540 56.400 0.319 0.000 0.810 144 E CB -0.117 29.834 29.700 0.418 0.000 0.742 144 E HN 0.282 nan 8.360 nan 0.000 0.466 145 R N 1.073 121.595 120.500 0.036 0.000 2.075 145 R HA -0.173 4.168 4.340 0.001 0.000 0.232 145 R C 2.386 178.686 176.300 -0.000 0.000 1.126 145 R CA 1.540 57.626 56.100 -0.024 0.000 0.963 145 R CB -0.042 30.228 30.300 -0.050 0.000 0.858 145 R HN 0.167 nan 8.270 nan 0.000 0.435 146 Q N 0.304 120.117 119.800 0.021 0.000 2.046 146 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 146 Q C 2.117 178.142 176.000 0.041 0.000 0.975 146 Q CA 1.429 57.243 55.803 0.017 0.000 0.836 146 Q CB -0.109 28.633 28.738 0.007 0.000 0.896 146 Q HN 0.269 nan 8.270 nan 0.000 0.428 147 L N 1.308 122.583 121.223 0.086 0.000 1.971 147 L HA -0.224 4.117 4.340 0.001 0.000 0.215 147 L C 2.258 179.201 176.870 0.122 0.000 1.072 147 L CA 1.972 56.885 54.840 0.122 0.000 0.758 147 L CB -0.652 41.542 42.059 0.225 0.000 0.889 147 L HN 0.176 nan 8.230 nan 0.000 0.433 148 R N -0.832 119.736 120.500 0.113 0.000 2.170 148 R HA -0.171 4.169 4.340 0.001 0.000 0.242 148 R C 2.052 178.361 176.300 0.015 0.000 1.145 148 R CA 1.178 57.299 56.100 0.034 0.000 0.984 148 R CB -0.517 29.715 30.300 -0.115 0.000 0.869 148 R HN 0.592 nan 8.270 nan 0.000 0.455 149 A N 0.775 123.603 122.820 0.013 0.000 1.903 149 A HA -0.052 4.269 4.320 0.001 0.000 0.213 149 A C 1.887 179.480 177.584 0.016 0.000 1.185 149 A CA 0.660 52.699 52.037 0.004 0.000 0.628 149 A CB -0.032 18.965 19.000 -0.005 0.000 0.830 149 A HN 0.174 nan 8.150 nan 0.000 0.446 150 R N -0.557 119.960 120.500 0.027 0.000 2.297 150 R HA 0.138 4.478 4.340 0.001 0.000 0.197 150 R C -0.398 175.923 176.300 0.034 0.000 0.943 150 R CA 0.060 56.179 56.100 0.032 0.000 1.038 150 R CB 0.072 30.395 30.300 0.039 0.000 0.957 150 R HN 0.260 nan 8.270 nan 0.000 0.484 151 V N 3.124 123.061 119.914 0.038 0.000 2.370 151 V HA 0.026 4.147 4.120 0.001 0.000 0.257 151 V C 0.846 176.957 176.094 0.027 0.000 1.064 151 V CA 0.250 62.571 62.300 0.034 0.000 0.975 151 V CB 1.026 32.881 31.823 0.054 0.000 1.067 151 V HN 0.120 nan 8.190 nan 0.000 0.485 152 K N 4.652 125.063 120.400 0.019 0.000 2.186 152 K HA 0.116 4.437 4.320 0.001 0.000 0.202 152 K C 0.779 177.386 176.600 0.012 0.000 1.052 152 K CA 0.700 56.996 56.287 0.015 0.000 0.965 152 K CB 0.179 32.687 32.500 0.014 0.000 0.746 152 K HN 0.769 nan 8.250 nan 0.000 0.457 153 R N -1.113 119.393 120.500 0.010 0.000 2.629 153 R HA 0.436 4.776 4.340 0.001 0.000 0.266 153 R C -1.435 174.865 176.300 0.002 0.000 1.051 153 R CA -0.693 55.410 56.100 0.005 0.000 0.895 153 R CB 1.254 31.554 30.300 -0.000 0.000 1.246 153 R HN -0.247 nan 8.270 nan 0.000 0.459 154 V N 3.961 123.876 119.914 0.002 0.000 2.304 154 V HA 0.362 4.483 4.120 0.001 0.000 0.278 154 V C -0.179 175.906 176.094 -0.014 0.000 1.018 154 V CA -0.608 61.690 62.300 -0.004 0.000 0.814 154 V CB 1.069 32.899 31.823 0.011 0.000 1.021 154 V HN 0.529 nan 8.190 nan 0.000 0.440 155 L N 7.043 128.251 121.223 -0.024 0.000 2.334 155 L HA 0.599 4.940 4.340 0.001 0.000 0.275 155 L C -2.118 174.726 176.870 -0.043 0.000 1.036 155 L CA -2.016 52.805 54.840 -0.031 0.000 0.807 155 L CB 2.178 44.220 42.059 -0.028 0.000 1.231 155 L HN 0.329 nan 8.230 nan 0.000 0.438 156 P HA 0.225 nan 4.420 nan 0.000 0.270 156 P C -0.855 176.412 177.300 -0.056 0.000 1.223 156 P CA 0.044 63.097 63.100 -0.078 0.000 0.785 156 P CB 1.805 33.442 31.700 -0.105 0.000 0.923 157 I N 0.261 120.807 120.570 -0.040 0.000 2.882 157 I HA 0.330 4.500 4.170 0.001 0.000 0.298 157 I C -2.046 174.120 176.117 0.081 0.000 1.462 157 I CA -0.614 60.684 61.300 -0.005 0.000 1.000 157 I CB 2.687 40.673 38.000 -0.023 0.000 1.340 157 I HN 0.198 nan 8.210 nan 0.000 0.462 158 D N 5.259 125.699 120.400 0.067 0.000 2.602 158 D HA 0.236 4.877 4.640 0.001 0.000 0.245 158 D C 0.540 176.815 176.300 -0.042 0.000 1.325 158 D CA -0.370 53.687 54.000 0.094 0.000 0.952 158 D CB 2.134 43.054 40.800 0.201 0.000 1.317 158 D HN 0.366 nan 8.370 nan 0.000 0.577 159 V N 2.004 121.814 119.914 -0.173 0.000 3.141 159 V HA -0.046 4.075 4.120 0.001 0.000 0.265 159 V C 1.319 177.415 176.094 0.004 0.000 1.126 159 V CA 1.262 63.480 62.300 -0.136 0.000 1.141 159 V CB -1.100 30.593 31.823 -0.218 0.000 0.743 159 V HN 0.526 nan 8.190 nan 0.000 0.492 160 H N -0.457 118.652 119.070 0.065 0.000 2.548 160 H HA 0.194 4.750 4.556 0.001 0.000 0.268 160 H C 0.700 175.950 175.328 -0.129 0.000 0.975 160 H CA 0.146 56.249 56.048 0.092 0.000 1.195 160 H CB 0.252 30.033 29.762 0.031 0.000 1.397 160 H HN 0.445 nan 8.280 nan 0.000 0.572 161 Q N 0.624 120.352 119.800 -0.121 0.000 2.259 161 Q HA 0.087 4.427 4.340 0.001 0.000 0.249 161 Q C -1.809 173.825 176.000 -0.611 0.000 0.914 161 Q CA -2.262 53.374 55.803 -0.277 0.000 0.904 161 Q CB 1.185 29.858 28.738 -0.109 0.000 1.213 161 Q HN 0.150 nan 8.270 nan 0.000 0.428 162 P HA -0.133 nan 4.420 nan 0.000 0.219 162 P C -0.205 177.003 177.300 -0.153 0.000 1.146 162 P CA 1.377 64.232 63.100 -0.407 0.000 0.808 162 P CB 0.433 32.035 31.700 -0.165 0.000 0.779 163 Q N -1.069 118.653 119.800 -0.131 0.000 2.571 163 Q HA 0.186 4.527 4.340 0.001 0.000 0.243 163 Q C -1.977 173.986 176.000 -0.062 0.000 1.055 163 Q CA -1.770 53.994 55.803 -0.065 0.000 0.815 163 Q CB 1.221 29.932 28.738 -0.044 0.000 1.151 163 Q HN 0.136 nan 8.270 nan 0.000 0.519 164 P HA -0.150 nan 4.420 nan 0.000 0.218 164 P C 0.866 178.150 177.300 -0.027 0.000 1.149 164 P CA 1.044 64.120 63.100 -0.039 0.000 0.817 164 P CB 0.410 32.099 31.700 -0.018 0.000 0.785 165 L N -2.958 118.250 121.223 -0.025 0.000 2.307 165 L HA 0.259 4.600 4.340 0.001 0.000 0.211 165 L C 1.339 178.194 176.870 -0.025 0.000 1.099 165 L CA 0.669 55.494 54.840 -0.024 0.000 0.816 165 L CB -0.479 41.567 42.059 -0.022 0.000 0.952 165 L HN 0.149 nan 8.230 nan 0.000 0.455 166 G N -1.373 107.412 108.800 -0.025 0.000 2.306 166 G HA2 -0.017 3.944 3.960 0.001 0.000 0.262 166 G HA3 -0.017 3.944 3.960 0.001 0.000 0.262 166 G C 0.095 174.983 174.900 -0.021 0.000 1.263 166 G CA -0.128 44.958 45.100 -0.024 0.000 1.088 166 G HN 0.044 nan 8.290 nan 0.000 0.489 167 A N -0.847 121.962 122.820 -0.018 0.000 1.884 167 A HA 0.603 4.924 4.320 0.001 0.000 0.212 167 A C 2.040 179.617 177.584 -0.012 0.000 1.265 167 A CA 2.062 54.090 52.037 -0.014 0.000 0.626 167 A CB -0.531 18.461 19.000 -0.013 0.000 0.943 167 A HN 2.258 nan 8.150 nan 0.000 0.466 168 G N 1.245 110.038 108.800 -0.012 0.000 4.420 168 G HA2 0.409 4.370 3.960 0.001 0.000 0.299 168 G HA3 0.409 4.370 3.960 0.001 0.000 0.299 168 G C 0.237 175.131 174.900 -0.010 0.000 1.343 168 G CA 0.509 45.603 45.100 -0.010 0.000 1.272 168 G HN 0.643 nan 8.290 nan 0.000 0.610 169 S N 0.567 116.260 115.700 -0.011 0.000 2.549 169 S HA 0.233 4.704 4.470 0.001 0.000 0.283 169 S C -1.182 173.413 174.600 -0.009 0.000 1.320 169 S CA -0.825 57.367 58.200 -0.012 0.000 1.058 169 S CB 1.739 64.931 63.200 -0.014 0.000 0.882 169 S HN 0.076 nan 8.310 nan 0.000 0.498 170 P HA 0.137 nan 4.420 nan 0.000 0.231 170 P C 0.129 177.428 177.300 -0.003 0.000 1.158 170 P CA 0.674 63.771 63.100 -0.005 0.000 0.763 170 P CB -0.214 31.482 31.700 -0.006 0.000 0.805 171 A N 1.098 123.915 122.820 -0.006 0.000 2.409 171 A HA 0.413 4.733 4.320 0.001 0.000 0.267 171 A C -2.248 175.336 177.584 0.001 0.000 1.127 171 A CA -1.422 50.613 52.037 -0.004 0.000 0.795 171 A CB -0.554 18.439 19.000 -0.011 0.000 1.061 171 A HN 0.009 nan 8.150 nan 0.000 0.502 172 P HA 0.304 nan 4.420 nan 0.000 0.263 172 P C -0.918 176.389 177.300 0.012 0.000 1.195 172 P CA 0.519 63.627 63.100 0.013 0.000 0.762 172 P CB 0.326 32.039 31.700 0.023 0.000 0.799 173 L N 5.119 126.349 121.223 0.011 0.000 2.388 173 L HA 0.568 4.909 4.340 0.001 0.000 0.264 173 L C -1.773 175.105 176.870 0.013 0.000 0.998 173 L CA -1.883 52.963 54.840 0.010 0.000 0.817 173 L CB 2.060 44.121 42.059 0.003 0.000 1.338 173 L HN 0.329 nan 8.230 nan 0.000 0.414 174 P HA 0.426 nan 4.420 nan 0.000 0.276 174 P C -1.010 176.306 177.300 0.026 0.000 1.252 174 P CA -0.522 62.588 63.100 0.016 0.000 0.802 174 P CB 1.348 33.056 31.700 0.013 0.000 1.035 175 A N 1.001 123.834 122.820 0.021 0.000 2.340 175 A HA 0.147 4.468 4.320 0.001 0.000 0.268 175 A C 1.050 178.667 177.584 0.055 0.000 1.100 175 A CA -0.398 51.653 52.037 0.024 0.000 0.803 175 A CB -0.042 18.951 19.000 -0.011 0.000 1.043 175 A HN 0.592 nan 8.150 nan 0.000 0.488 176 D N 0.224 120.682 120.400 0.096 0.000 2.269 176 D HA 0.232 4.872 4.640 0.001 0.000 0.208 176 D C 0.594 177.003 176.300 0.181 0.000 0.963 176 D CA 1.857 55.969 54.000 0.187 0.000 0.864 176 D CB 0.239 41.248 40.800 0.349 0.000 0.936 176 D HN 0.738 nan 8.370 nan 0.000 0.505 177 A N -0.220 122.614 122.820 0.022 0.000 2.608 177 A HA 0.609 4.930 4.320 0.001 0.000 0.292 177 A C -1.663 175.857 177.584 -0.107 0.000 1.066 177 A CA -0.646 51.380 52.037 -0.019 0.000 0.676 177 A CB 0.899 19.842 19.000 -0.096 0.000 1.277 177 A HN 0.031 nan 8.150 nan 0.000 0.413 178 L N 0.657 121.854 121.223 -0.044 0.000 2.370 178 L HA 0.810 5.151 4.340 0.001 0.000 0.266 178 L C -0.911 175.919 176.870 -0.067 0.000 1.002 178 L CA -1.176 53.627 54.840 -0.063 0.000 0.818 178 L CB 2.180 44.226 42.059 -0.022 0.000 1.325 178 L HN 0.477 nan 8.230 nan 0.000 0.418 179 V N 0.851 120.716 119.914 -0.081 0.000 2.656 179 V HA 0.640 4.761 4.120 0.001 0.000 0.307 179 V C -0.558 175.484 176.094 -0.087 0.000 1.051 179 V CA -0.419 61.837 62.300 -0.072 0.000 0.893 179 V CB 1.979 33.764 31.823 -0.063 0.000 0.999 179 V HN 0.762 nan 8.190 nan 0.000 0.426 180 S N 2.944 118.591 115.700 -0.089 0.000 2.649 180 S HA 0.804 5.274 4.470 0.001 0.000 0.274 180 S C -0.858 173.681 174.600 -0.101 0.000 1.176 180 S CA 0.031 58.177 58.200 -0.091 0.000 0.988 180 S CB 1.373 64.519 63.200 -0.089 0.000 1.071 180 S HN 1.293 nan 8.310 nan 0.000 0.478 181 A N 3.283 126.059 122.820 -0.073 0.000 2.319 181 A HA 0.792 5.112 4.320 0.001 0.000 0.310 181 A C -0.150 177.484 177.584 0.083 0.000 1.152 181 A CA -0.563 51.422 52.037 -0.088 0.000 0.783 181 A CB -0.308 18.744 19.000 0.086 0.000 1.184 181 A HN 1.436 nan 8.150 nan 0.000 0.474 182 F N 0.398 120.367 119.950 0.032 0.000 3.091 182 F HA -0.295 4.232 4.527 0.001 0.000 0.288 182 F C 1.420 177.255 175.800 0.057 0.000 0.907 182 F CA 0.817 58.849 58.000 0.052 0.000 1.028 182 F CB -1.700 37.353 39.000 0.089 0.000 1.022 182 F HN 0.711 nan 8.300 nan 0.000 0.665 183 C N -0.265 119.114 119.300 0.131 0.000 2.877 183 C HA 0.201 4.662 4.460 0.001 0.000 0.273 183 C C 2.572 177.603 174.990 0.069 0.000 1.717 183 C CA 0.825 59.876 59.018 0.056 0.000 1.786 183 C CB -1.051 26.666 27.740 -0.038 0.000 1.687 183 C HN 0.479 nan 8.230 nan 0.000 0.748 184 L N 2.449 123.690 121.223 0.030 0.000 1.963 184 L HA -0.190 4.151 4.340 0.001 0.000 0.220 184 L C 2.845 179.892 176.870 0.295 0.000 1.076 184 L CA 2.643 57.483 54.840 -0.000 0.000 0.772 184 L CB -1.385 40.480 42.059 -0.323 0.000 0.892 184 L HN 0.612 nan 8.230 nan 0.000 0.435 185 E N 1.207 121.743 120.200 0.559 0.000 2.267 185 E HA -0.228 4.122 4.350 0.001 0.000 0.197 185 E C 1.784 178.609 176.600 0.376 0.000 0.998 185 E CA 1.649 58.371 56.400 0.538 0.000 0.830 185 E CB -0.141 29.805 29.700 0.410 0.000 0.751 185 E HN 0.510 nan 8.360 nan 0.000 0.491 186 A N 1.188 124.221 122.820 0.355 0.000 2.238 186 A HA 0.188 4.508 4.320 0.001 0.000 0.210 186 A C 1.962 179.808 177.584 0.436 0.000 1.179 186 A CA 0.567 52.864 52.037 0.433 0.000 0.827 186 A CB 0.149 19.439 19.000 0.483 0.000 0.856 186 A HN 0.271 nan 8.150 nan 0.000 0.488 187 V N -4.269 115.811 119.914 0.277 0.000 3.477 187 V HA 0.383 4.503 4.120 0.001 0.000 0.297 187 V C 0.140 176.422 176.094 0.314 0.000 1.433 187 V CA 0.090 62.516 62.300 0.210 0.000 1.052 187 V CB 0.003 31.759 31.823 -0.113 0.000 0.895 187 V HN 0.122 nan 8.190 nan 0.000 0.438 188 S N 3.141 119.028 115.700 0.311 0.000 2.498 188 S HA 0.548 5.019 4.470 0.001 0.000 0.317 188 S C -1.743 172.989 174.600 0.221 0.000 1.090 188 S CA -0.717 57.666 58.200 0.304 0.000 1.089 188 S CB 2.143 65.560 63.200 0.362 0.000 0.997 188 S HN 0.336 nan 8.310 nan 0.000 0.470 189 P HA -0.033 nan 4.420 nan 0.000 0.221 189 P C -0.226 177.131 177.300 0.096 0.000 1.150 189 P CA 1.162 64.325 63.100 0.105 0.000 0.800 189 P CB -0.158 31.576 31.700 0.057 0.000 0.787 190 D N -3.552 116.912 120.400 0.107 0.000 2.692 190 D HA 0.103 4.743 4.640 0.001 0.000 0.290 190 D C 0.843 177.204 176.300 0.101 0.000 1.281 190 D CA -0.867 53.181 54.000 0.079 0.000 0.804 190 D CB 0.063 40.895 40.800 0.053 0.000 1.331 190 D HN -0.275 nan 8.370 nan 0.000 0.432 191 L N -0.128 121.126 121.223 0.051 0.000 2.081 191 L HA -0.197 4.144 4.340 0.001 0.000 0.212 191 L C 2.320 179.267 176.870 0.128 0.000 1.080 191 L CA 2.159 57.029 54.840 0.050 0.000 0.754 191 L CB -0.490 41.564 42.059 -0.008 0.000 0.893 191 L HN 0.707 nan 8.230 nan 0.000 0.433 192 A N -1.521 121.352 122.820 0.088 0.000 1.898 192 A HA -0.224 4.096 4.320 0.001 0.000 0.216 192 A C 2.480 180.118 177.584 0.089 0.000 1.181 192 A CA 1.856 53.938 52.037 0.075 0.000 0.620 192 A CB -0.684 18.343 19.000 0.045 0.000 0.819 192 A HN 0.427 nan 8.150 nan 0.000 0.442 193 S N -1.366 114.398 115.700 0.107 0.000 2.356 193 S HA -0.191 4.280 4.470 0.001 0.000 0.223 193 S C 1.784 176.475 174.600 0.153 0.000 1.032 193 S CA 1.676 59.946 58.200 0.116 0.000 1.005 193 S CB -0.582 62.686 63.200 0.113 0.000 0.867 193 S HN 0.552 nan 8.310 nan 0.000 0.449 194 F N 2.260 122.240 119.950 0.050 0.000 2.063 194 F HA -0.221 4.306 4.527 0.001 0.000 0.298 194 F C 2.570 178.366 175.800 -0.007 0.000 1.109 194 F CA 2.544 60.566 58.000 0.037 0.000 1.212 194 F CB -0.875 38.145 39.000 0.033 0.000 0.973 194 F HN 0.305 nan 8.300 nan 0.000 0.480 195 Q N 0.631 120.554 119.800 0.205 0.000 2.096 195 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 195 Q C 2.268 178.211 176.000 -0.096 0.000 0.982 195 Q CA 2.005 57.847 55.803 0.066 0.000 0.850 195 Q CB -0.313 28.480 28.738 0.091 0.000 0.901 195 Q HN 0.423 nan 8.270 nan 0.000 0.422 196 R N -0.573 119.852 120.500 -0.124 0.000 2.075 196 R HA -0.020 4.320 4.340 0.001 0.000 0.232 196 R C 2.318 178.247 176.300 -0.617 0.000 1.126 196 R CA 1.076 56.979 56.100 -0.328 0.000 0.963 196 R CB -0.556 29.608 30.300 -0.227 0.000 0.858 196 R HN 0.362 nan 8.270 nan 0.000 0.435 197 A N 1.488 124.110 122.820 -0.331 0.000 1.908 197 A HA -0.187 4.133 4.320 0.001 0.000 0.218 197 A C 2.097 179.527 177.584 -0.257 0.000 1.181 197 A CA 1.210 53.112 52.037 -0.225 0.000 0.627 197 A CB -0.518 18.395 19.000 -0.144 0.000 0.818 197 A HN 0.242 nan 8.150 nan 0.000 0.445 198 L N 0.226 121.257 121.223 -0.320 0.000 2.012 198 L HA -0.190 4.151 4.340 0.001 0.000 0.210 198 L C 1.714 178.521 176.870 -0.106 0.000 1.073 198 L CA 2.577 57.277 54.840 -0.233 0.000 0.748 198 L CB -0.774 41.138 42.059 -0.245 0.000 0.891 198 L HN 0.363 nan 8.230 nan 0.000 0.431 199 D N -1.018 119.287 120.400 -0.158 0.000 2.104 199 D HA -0.227 4.414 4.640 0.001 0.000 0.194 199 D C 2.010 178.289 176.300 -0.035 0.000 0.994 199 D CA 2.010 55.944 54.000 -0.110 0.000 0.830 199 D CB -0.348 40.354 40.800 -0.164 0.000 0.959 199 D HN 0.607 nan 8.370 nan 0.000 0.452 200 H N 0.537 119.593 119.070 -0.022 0.000 2.319 200 H HA -0.085 4.472 4.556 0.001 0.000 0.299 200 H C 2.417 177.728 175.328 -0.027 0.000 1.092 200 H CA 1.252 57.287 56.048 -0.022 0.000 1.302 200 H CB -0.139 29.609 29.762 -0.023 0.000 1.373 200 H HN 0.271 nan 8.280 nan 0.000 0.497 201 I N -1.298 119.318 120.570 0.077 0.000 2.439 201 I HA -0.110 4.061 4.170 0.001 0.000 0.251 201 I C 1.790 177.933 176.117 0.045 0.000 1.139 201 I CA 1.276 62.595 61.300 0.032 0.000 1.438 201 I CB -0.422 37.568 38.000 -0.016 0.000 1.085 201 I HN 0.017 nan 8.210 nan 0.000 0.427 202 T N 1.473 116.065 114.554 0.063 0.000 2.849 202 T HA -0.166 4.184 4.350 0.001 0.000 0.270 202 T C 1.938 176.643 174.700 0.008 0.000 1.066 202 T CA 2.237 64.382 62.100 0.074 0.000 1.130 202 T CB -0.715 68.178 68.868 0.042 0.000 0.864 202 T HN 0.727 nan 8.240 nan 0.000 0.481 203 T N 0.870 115.432 114.554 0.014 0.000 2.962 203 T HA 0.082 4.432 4.350 0.001 0.000 0.270 203 T C 1.853 176.554 174.700 0.003 0.000 1.088 203 T CA 0.568 62.669 62.100 0.002 0.000 1.127 203 T CB -0.605 68.273 68.868 0.017 0.000 0.883 203 T HN 0.346 nan 8.240 nan 0.000 0.493 204 L N -0.230 121.000 121.223 0.011 0.000 2.465 204 L HA 0.302 4.642 4.340 0.001 0.000 0.224 204 L C 0.780 177.656 176.870 0.010 0.000 1.145 204 L CA -0.010 54.834 54.840 0.007 0.000 0.834 204 L CB -0.306 41.755 42.059 0.004 0.000 0.944 204 L HN 0.274 nan 8.230 nan 0.000 0.451 205 L N 1.099 122.331 121.223 0.015 0.000 2.265 205 L HA 0.273 4.613 4.340 0.001 0.000 0.289 205 L C 0.600 177.471 176.870 0.002 0.000 1.033 205 L CA -0.303 54.551 54.840 0.024 0.000 0.814 205 L CB 0.746 42.843 42.059 0.063 0.000 1.203 205 L HN 0.072 nan 8.230 nan 0.000 0.423 206 R N 6.147 126.657 120.500 0.016 0.000 2.638 206 R HA 0.105 4.445 4.340 0.001 0.000 0.268 206 R C -2.322 173.971 176.300 -0.013 0.000 1.006 206 R CA -0.856 55.249 56.100 0.009 0.000 1.088 206 R CB 0.120 30.440 30.300 0.034 0.000 0.950 206 R HN 0.460 nan 8.270 nan 0.000 0.419 207 P HA 0.047 nan 4.420 nan 0.000 0.265 207 P C 0.281 177.554 177.300 -0.044 0.000 1.193 207 P CA 1.112 64.177 63.100 -0.059 0.000 0.765 207 P CB 0.762 32.431 31.700 -0.053 0.000 0.823 208 G N 1.823 110.577 108.800 -0.077 0.000 2.241 208 G HA2 -0.185 3.776 3.960 0.001 0.000 0.244 208 G HA3 -0.185 3.776 3.960 0.001 0.000 0.244 208 G C 0.714 175.542 174.900 -0.119 0.000 0.998 208 G CA -0.099 44.954 45.100 -0.079 0.000 0.621 208 G HN 0.878 nan 8.290 nan 0.000 0.519 209 G N -0.493 108.274 108.800 -0.055 0.000 2.712 209 G HA2 0.452 4.413 3.960 0.001 0.000 0.258 209 G HA3 0.452 4.413 3.960 0.001 0.000 0.258 209 G C -0.273 174.565 174.900 -0.103 0.000 1.241 209 G CA 0.109 45.222 45.100 0.022 0.000 0.923 209 G HN 0.554 nan 8.290 nan 0.000 0.548 210 H N -1.148 118.032 119.070 0.183 0.000 2.637 210 H HA 0.435 4.992 4.556 0.001 0.000 0.363 210 H C -1.016 174.398 175.328 0.143 0.000 1.131 210 H CA -0.544 55.637 56.048 0.223 0.000 1.183 210 H CB 2.278 32.214 29.762 0.290 0.000 1.637 210 H HN 0.345 nan 8.280 nan 0.000 0.531 211 L N 3.426 124.783 121.223 0.225 0.000 2.362 211 L HA 0.414 4.755 4.340 0.001 0.000 0.275 211 L C -1.535 175.322 176.870 -0.021 0.000 0.998 211 L CA -0.484 54.374 54.840 0.029 0.000 0.820 211 L CB 1.186 43.145 42.059 -0.168 0.000 1.270 211 L HN 0.471 nan 8.230 nan 0.000 0.415 212 L N 6.255 127.428 121.223 -0.084 0.000 2.316 212 L HA 0.502 4.842 4.340 0.001 0.000 0.280 212 L C -1.119 175.651 176.870 -0.167 0.000 1.006 212 L CA -0.621 54.119 54.840 -0.167 0.000 0.836 212 L CB 1.646 43.636 42.059 -0.114 0.000 1.221 212 L HN 0.535 nan 8.230 nan 0.000 0.418 213 L N 5.253 126.334 121.223 -0.236 0.000 2.325 213 L HA 0.630 4.970 4.340 0.001 0.000 0.281 213 L C -0.690 176.097 176.870 -0.140 0.000 1.004 213 L CA 0.031 54.800 54.840 -0.120 0.000 0.823 213 L CB 1.568 43.617 42.059 -0.017 0.000 1.236 213 L HN 0.389 nan 8.230 nan 0.000 0.415 214 I N 4.047 124.458 120.570 -0.265 0.000 2.530 214 I HA 0.885 5.056 4.170 0.001 0.000 0.297 214 I C 0.313 175.739 176.117 -1.151 0.000 1.011 214 I CA -0.443 60.504 61.300 -0.589 0.000 1.107 214 I CB 2.105 39.914 38.000 -0.318 0.000 1.285 214 I HN 0.716 nan 8.210 nan 0.000 0.436 215 G N 2.843 110.541 108.800 -1.837 0.000 2.559 215 G HA2 0.640 4.600 3.960 0.001 0.000 0.291 215 G HA3 0.640 4.600 3.960 0.001 0.000 0.291 215 G C -1.741 172.743 174.900 -0.694 0.000 1.424 215 G CA -0.564 43.709 45.100 -1.378 0.000 0.786 215 G HN 0.757 nan 8.290 nan 0.000 0.485 216 A N -0.410 122.464 122.820 0.091 0.000 2.388 216 A HA 0.698 5.018 4.320 0.001 0.000 0.257 216 A C -0.027 177.719 177.584 0.270 0.000 1.095 216 A CA -0.067 52.131 52.037 0.270 0.000 0.791 216 A CB 0.218 19.379 19.000 0.268 0.000 1.029 216 A HN 0.699 nan 8.150 nan 0.000 0.489 217 L N 1.838 123.187 121.223 0.210 0.000 2.307 217 L HA 0.365 4.705 4.340 0.001 0.000 0.284 217 L C 0.137 177.050 176.870 0.071 0.000 1.023 217 L CA -0.485 54.457 54.840 0.171 0.000 0.810 217 L CB 1.173 43.325 42.059 0.156 0.000 1.231 217 L HN 0.851 nan 8.230 nan 0.000 0.423 218 E N 0.945 121.168 120.200 0.039 0.000 2.440 218 E HA -0.257 4.094 4.350 0.001 0.000 0.246 218 E C -0.130 176.475 176.600 0.008 0.000 1.165 218 E CA 0.835 57.242 56.400 0.011 0.000 0.726 218 E CB -1.115 28.583 29.700 -0.002 0.000 1.271 218 E HN 0.743 nan 8.360 nan 0.000 0.397 219 E N 0.222 120.437 120.200 0.025 0.000 2.191 219 E HA 0.380 4.730 4.350 0.001 0.000 0.278 219 E C 0.802 177.429 176.600 0.044 0.000 0.972 219 E CA 0.328 56.725 56.400 -0.005 0.000 0.804 219 E CB 0.943 30.646 29.700 0.005 0.000 1.110 219 E HN 0.071 nan 8.360 nan 0.000 0.394 220 S N 4.347 120.066 115.700 0.032 0.000 2.520 220 S HA 0.198 4.668 4.470 0.001 0.000 0.219 220 S C 0.014 174.790 174.600 0.294 0.000 1.028 220 S CA -0.675 57.623 58.200 0.163 0.000 0.921 220 S CB 0.020 63.347 63.200 0.212 0.000 0.844 220 S HN 0.641 nan 8.310 nan 0.000 0.495 221 W N 0.323 121.699 121.300 0.127 0.000 3.146 221 W HA 0.663 5.323 4.660 0.001 0.000 0.319 221 W C -2.113 174.533 176.519 0.211 0.000 1.258 221 W CA -1.659 55.754 57.345 0.113 0.000 1.189 221 W CB 0.247 29.726 29.460 0.032 0.000 1.412 221 W HN 0.167 nan 8.180 nan 0.000 0.567 222 Y N 0.177 120.658 120.300 0.301 0.000 2.581 222 Y HA 0.764 5.315 4.550 0.001 0.000 0.337 222 Y C -1.718 174.379 175.900 0.327 0.000 1.108 222 Y CA -1.728 56.475 58.100 0.172 0.000 1.033 222 Y CB 1.177 39.663 38.460 0.043 0.000 1.318 222 Y HN 0.393 nan 8.280 nan 0.000 0.459 223 L N 2.910 124.337 121.223 0.339 0.000 2.344 223 L HA 0.885 5.225 4.340 0.001 0.000 0.272 223 L C -0.044 176.916 176.870 0.150 0.000 1.035 223 L CA -1.089 53.849 54.840 0.164 0.000 0.807 223 L CB 1.947 44.131 42.059 0.209 0.000 1.237 223 L HN 0.965 nan 8.230 nan 0.000 0.442 224 A N 1.768 124.585 122.820 -0.005 0.000 3.448 224 A HA 0.622 4.943 4.320 0.001 0.000 0.232 224 A C 0.266 177.762 177.584 -0.147 0.000 1.018 224 A CA 0.182 52.165 52.037 -0.091 0.000 0.996 224 A CB 0.093 18.887 19.000 -0.344 0.000 1.283 224 A HN 1.028 nan 8.150 nan 0.000 0.586 225 G N 0.625 109.388 108.800 -0.060 0.000 2.603 225 G HA2 -0.229 3.732 3.960 0.001 0.000 0.245 225 G HA3 -0.229 3.732 3.960 0.001 0.000 0.245 225 G C 0.609 175.488 174.900 -0.035 0.000 1.195 225 G CA 0.272 45.344 45.100 -0.046 0.000 0.953 225 G HN 0.357 nan 8.290 nan 0.000 0.566 226 E N 1.490 121.672 120.200 -0.030 0.000 2.427 226 E HA 0.310 4.660 4.350 0.001 0.000 0.196 226 E C 1.484 178.061 176.600 -0.037 0.000 1.028 226 E CA 0.880 57.266 56.400 -0.024 0.000 0.864 226 E CB -0.013 29.681 29.700 -0.009 0.000 0.813 226 E HN 0.954 nan 8.360 nan 0.000 0.514 227 A N 1.867 124.656 122.820 -0.051 0.000 2.328 227 A HA 0.337 4.658 4.320 0.001 0.000 0.284 227 A C 0.235 177.747 177.584 -0.121 0.000 1.160 227 A CA -0.359 51.633 52.037 -0.076 0.000 0.818 227 A CB 0.570 19.538 19.000 -0.053 0.000 1.087 227 A HN -0.079 nan 8.150 nan 0.000 0.504 228 R N 3.877 124.295 120.500 -0.136 0.000 2.337 228 R HA 0.380 4.720 4.340 0.001 0.000 0.319 228 R C -1.521 174.659 176.300 -0.200 0.000 0.954 228 R CA -0.536 55.479 56.100 -0.142 0.000 0.840 228 R CB 0.548 30.776 30.300 -0.120 0.000 1.164 228 R HN 0.609 nan 8.270 nan 0.000 0.472 229 L N 3.049 124.071 121.223 -0.334 0.000 2.334 229 L HA 0.415 4.756 4.340 0.001 0.000 0.277 229 L C 0.723 177.543 176.870 -0.083 0.000 1.075 229 L CA -0.313 54.296 54.840 -0.384 0.000 0.804 229 L CB 1.378 42.950 42.059 -0.812 0.000 1.174 229 L HN 0.494 nan 8.230 nan 0.000 0.438 230 T N 2.361 116.918 114.554 0.006 0.000 2.845 230 T HA 0.587 4.938 4.350 0.001 0.000 0.288 230 T C -0.042 174.777 174.700 0.198 0.000 0.980 230 T CA -0.258 61.916 62.100 0.125 0.000 1.071 230 T CB 1.465 70.388 68.868 0.092 0.000 0.941 230 T HN 0.289 nan 8.240 nan 0.000 0.487 231 V N 3.344 123.396 119.914 0.231 0.000 2.735 231 V HA 0.436 4.556 4.120 0.001 0.000 0.310 231 V C -0.048 176.153 176.094 0.178 0.000 1.061 231 V CA -0.977 61.472 62.300 0.248 0.000 0.913 231 V CB 2.101 34.092 31.823 0.279 0.000 1.005 231 V HN 0.655 nan 8.190 nan 0.000 0.428 232 V N 7.274 127.286 119.914 0.164 0.000 2.405 232 V HA 0.353 4.474 4.120 0.001 0.000 0.264 232 V C -1.942 174.178 176.094 0.044 0.000 1.048 232 V CA -1.728 60.628 62.300 0.093 0.000 0.966 232 V CB 1.376 33.248 31.823 0.081 0.000 1.015 232 V HN 0.819 nan 8.190 nan 0.000 0.477 233 P HA 0.120 nan 4.420 nan 0.000 0.269 233 P C -0.367 176.898 177.300 -0.059 0.000 1.263 233 P CA 0.389 63.494 63.100 0.007 0.000 0.813 233 P CB 0.810 32.521 31.700 0.019 0.000 0.868 234 V N 1.676 121.530 119.914 -0.099 0.000 2.975 234 V HA 0.812 4.933 4.120 0.001 0.000 0.318 234 V C 0.264 176.279 176.094 -0.132 0.000 1.077 234 V CA -0.833 61.346 62.300 -0.201 0.000 1.000 234 V CB 1.596 33.155 31.823 -0.440 0.000 1.066 234 V HN 0.597 nan 8.190 nan 0.000 0.452 235 S N 0.473 116.077 115.700 -0.161 0.000 2.739 235 S HA 0.449 4.919 4.470 0.001 0.000 0.306 235 S C 0.812 175.310 174.600 -0.170 0.000 1.115 235 S CA 0.178 58.309 58.200 -0.114 0.000 0.985 235 S CB 1.616 64.765 63.200 -0.084 0.000 1.133 235 S HN 1.010 nan 8.310 nan 0.000 0.541 236 E N 0.526 120.659 120.200 -0.112 0.000 2.077 236 E HA -0.200 4.150 4.350 0.001 0.000 0.193 236 E C 1.611 178.129 176.600 -0.137 0.000 0.989 236 E CA 1.504 57.827 56.400 -0.128 0.000 0.800 236 E CB -0.219 29.463 29.700 -0.029 0.000 0.746 236 E HN 0.805 nan 8.360 nan 0.000 0.452 237 E N 0.224 120.367 120.200 -0.096 0.000 2.077 237 E HA -0.204 4.146 4.350 0.001 0.000 0.193 237 E C 2.077 178.615 176.600 -0.103 0.000 0.989 237 E CA 1.318 57.669 56.400 -0.081 0.000 0.800 237 E CB -0.003 29.663 29.700 -0.057 0.000 0.746 237 E HN 0.374 nan 8.360 nan 0.000 0.452 238 E N 0.207 120.328 120.200 -0.132 0.000 2.106 238 E HA -0.148 4.203 4.350 0.001 0.000 0.192 238 E C 2.185 178.679 176.600 -0.177 0.000 0.984 238 E CA 0.875 57.187 56.400 -0.146 0.000 0.806 238 E CB 0.100 29.693 29.700 -0.178 0.000 0.750 238 E HN 0.069 nan 8.360 nan 0.000 0.458 239 V N 1.212 120.964 119.914 -0.269 0.000 2.307 239 V HA -0.267 3.853 4.120 0.001 0.000 0.245 239 V C 2.441 178.431 176.094 -0.172 0.000 1.045 239 V CA 2.046 64.159 62.300 -0.312 0.000 1.024 239 V CB -0.444 30.958 31.823 -0.700 0.000 0.651 239 V HN 0.182 nan 8.190 nan 0.000 0.449 240 R N 0.403 120.811 120.500 -0.153 0.000 2.070 240 R HA -0.211 4.130 4.340 0.001 0.000 0.233 240 R C 2.269 178.538 176.300 -0.050 0.000 1.137 240 R CA 2.214 58.259 56.100 -0.091 0.000 0.945 240 R CB -0.373 29.884 30.300 -0.071 0.000 0.845 240 R HN 0.611 nan 8.270 nan 0.000 0.430 241 E N -0.029 120.143 120.200 -0.047 0.000 2.097 241 E HA -0.251 4.100 4.350 0.001 0.000 0.196 241 E C 1.995 178.597 176.600 0.004 0.000 1.000 241 E CA 1.451 57.838 56.400 -0.022 0.000 0.804 241 E CB -0.238 29.445 29.700 -0.028 0.000 0.740 241 E HN 0.549 nan 8.360 nan 0.000 0.454 242 A N 0.973 123.803 122.820 0.017 0.000 1.933 242 A HA -0.154 4.166 4.320 0.001 0.000 0.218 242 A C 2.184 179.813 177.584 0.076 0.000 1.175 242 A CA 1.069 53.152 52.037 0.077 0.000 0.628 242 A CB -0.541 18.576 19.000 0.195 0.000 0.814 242 A HN 0.132 nan 8.150 nan 0.000 0.444 243 L N -0.796 120.454 121.223 0.044 0.000 2.056 243 L HA -0.134 4.207 4.340 0.001 0.000 0.207 243 L C 2.530 179.493 176.870 0.154 0.000 1.078 243 L CA 0.896 55.781 54.840 0.074 0.000 0.749 243 L CB -0.528 41.498 42.059 -0.054 0.000 0.901 243 L HN 0.238 nan 8.230 nan 0.000 0.433 244 V N -0.088 119.866 119.914 0.066 0.000 2.261 244 V HA -0.294 3.826 4.120 0.001 0.000 0.246 244 V C 2.613 178.727 176.094 0.033 0.000 1.047 244 V CA 1.801 64.126 62.300 0.043 0.000 1.015 244 V CB -0.579 31.250 31.823 0.009 0.000 0.642 244 V HN 0.387 nan 8.190 nan 0.000 0.446 245 R N -0.082 120.436 120.500 0.030 0.000 2.105 245 R HA -0.135 4.205 4.340 0.001 0.000 0.239 245 R C 2.393 178.700 176.300 0.012 0.000 1.135 245 R CA 1.669 57.779 56.100 0.016 0.000 0.967 245 R CB -0.443 29.868 30.300 0.018 0.000 0.861 245 R HN 0.383 nan 8.270 nan 0.000 0.442 246 S N -0.953 114.779 115.700 0.054 0.000 2.555 246 S HA 0.065 4.536 4.470 0.001 0.000 0.230 246 S C 0.936 175.481 174.600 -0.092 0.000 0.978 246 S CA 0.857 59.078 58.200 0.036 0.000 0.934 246 S CB 0.624 63.922 63.200 0.162 0.000 0.766 246 S HN 0.693 nan 8.310 nan 0.000 0.533 247 G N 0.373 109.122 108.800 -0.084 0.000 2.167 247 G HA2 -0.210 3.750 3.960 0.001 0.000 0.194 247 G HA3 -0.210 3.750 3.960 0.001 0.000 0.194 247 G C -0.373 174.340 174.900 -0.311 0.000 1.027 247 G CA -0.547 44.438 45.100 -0.192 0.000 0.717 247 G HN 0.443 nan 8.290 nan 0.000 0.501 248 Y N -0.221 120.039 120.300 -0.067 0.000 2.420 248 Y HA 0.629 5.180 4.550 0.001 0.000 0.334 248 Y C 0.663 176.506 175.900 -0.095 0.000 1.094 248 Y CA -0.871 57.177 58.100 -0.086 0.000 1.126 248 Y CB 1.484 39.895 38.460 -0.082 0.000 1.217 248 Y HN 0.096 nan 8.280 nan 0.000 0.462 249 K N 1.994 122.422 120.400 0.046 0.000 2.227 249 K HA 0.474 4.795 4.320 0.001 0.000 0.280 249 K C -1.369 175.186 176.600 -0.075 0.000 1.041 249 K CA -0.470 55.796 56.287 -0.035 0.000 0.905 249 K CB 0.728 33.177 32.500 -0.085 0.000 1.068 249 K HN 0.521 nan 8.250 nan 0.000 0.470 250 V N 7.008 126.870 119.914 -0.087 0.000 2.372 250 V HA 0.114 4.235 4.120 0.001 0.000 0.261 250 V C 1.275 177.251 176.094 -0.196 0.000 1.055 250 V CA -0.410 61.814 62.300 -0.127 0.000 0.930 250 V CB 0.683 32.457 31.823 -0.080 0.000 1.031 250 V HN 0.795 nan 8.190 nan 0.000 0.479 251 R N 2.448 122.730 120.500 -0.363 0.000 2.093 251 R HA 0.115 4.455 4.340 0.001 0.000 0.224 251 R C 0.242 176.402 176.300 -0.233 0.000 1.101 251 R CA 0.627 56.416 56.100 -0.518 0.000 0.979 251 R CB 0.081 29.556 30.300 -1.375 0.000 0.877 251 R HN 0.773 nan 8.270 nan 0.000 0.441 252 D N -0.892 119.470 120.400 -0.063 0.000 2.886 252 D HA 0.339 4.979 4.640 0.001 0.000 0.216 252 D C -1.998 174.382 176.300 0.133 0.000 1.256 252 D CA -0.564 53.523 54.000 0.145 0.000 0.844 252 D CB 1.333 42.380 40.800 0.411 0.000 1.669 252 D HN -0.146 nan 8.370 nan 0.000 0.513 253 L N 3.359 124.677 121.223 0.159 0.000 2.541 253 L HA 0.576 4.917 4.340 0.001 0.000 0.266 253 L C -1.545 175.482 176.870 0.261 0.000 0.966 253 L CA -0.148 54.794 54.840 0.170 0.000 0.871 253 L CB 1.313 43.414 42.059 0.070 0.000 1.232 253 L HN 0.494 nan 8.230 nan 0.000 0.408 254 R N 2.598 123.349 120.500 0.418 0.000 2.854 254 R HA 0.861 5.202 4.340 0.001 0.000 0.271 254 R C -0.880 175.768 176.300 0.579 0.000 0.996 254 R CA -0.985 55.405 56.100 0.483 0.000 0.961 254 R CB 2.208 32.842 30.300 0.556 0.000 1.182 254 R HN 0.503 nan 8.270 nan 0.000 0.479 255 T N 1.354 116.173 114.554 0.442 0.000 2.841 255 T HA 0.273 4.623 4.350 0.001 0.000 0.283 255 T C -1.636 173.082 174.700 0.031 0.000 1.000 255 T CA -0.531 61.720 62.100 0.252 0.000 0.977 255 T CB 0.846 69.793 68.868 0.131 0.000 0.979 255 T HN 0.422 nan 8.240 nan 0.000 0.446 256 Y N 4.078 124.038 120.300 -0.566 0.000 2.328 256 Y HA 0.623 5.174 4.550 0.001 0.000 0.337 256 Y C -0.669 174.958 175.900 -0.455 0.000 0.966 256 Y CA -1.165 56.403 58.100 -0.886 0.000 1.136 256 Y CB 0.557 37.835 38.460 -1.971 0.000 1.170 256 Y HN 0.546 nan 8.280 nan 0.000 0.470 257 I N 7.612 127.702 120.570 -0.799 0.000 2.371 257 I HA 0.142 4.313 4.170 0.001 0.000 0.290 257 I C -0.085 175.571 176.117 -0.768 0.000 1.028 257 I CA -0.664 60.296 61.300 -0.567 0.000 1.345 257 I CB 1.172 38.956 38.000 -0.360 0.000 1.407 257 I HN 0.658 nan 8.210 nan 0.000 0.501 258 M N 10.018 129.383 119.600 -0.391 0.000 2.227 258 M HA 0.255 4.736 4.480 0.001 0.000 0.349 258 M C -2.311 173.830 176.300 -0.265 0.000 1.443 258 M CA -1.345 53.805 55.300 -0.251 0.000 1.110 258 M CB 0.039 32.567 32.600 -0.120 0.000 1.773 258 M HN 0.200 nan 8.290 nan 0.000 0.463 259 P HA 0.221 nan 4.420 nan 0.000 0.274 259 P C -0.211 176.954 177.300 -0.224 0.000 1.237 259 P CA -0.196 62.758 63.100 -0.242 0.000 0.793 259 P CB 0.468 32.008 31.700 -0.267 0.000 0.977 260 A N 1.951 124.706 122.820 -0.109 0.000 1.892 260 A HA -0.262 4.058 4.320 0.001 0.000 0.218 260 A C 1.853 179.401 177.584 -0.060 0.000 1.188 260 A CA 2.392 54.393 52.037 -0.060 0.000 0.631 260 A CB -2.081 16.919 19.000 0.001 0.000 0.822 260 A HN 0.854 nan 8.150 nan 0.000 0.447 261 H N -1.672 117.377 119.070 -0.035 0.000 2.561 261 H HA 0.245 4.801 4.556 0.001 0.000 0.278 261 H C 1.198 176.504 175.328 -0.036 0.000 1.014 261 H CA 1.061 57.090 56.048 -0.031 0.000 1.211 261 H CB -0.309 29.438 29.762 -0.026 0.000 1.365 261 H HN 0.379 nan 8.280 nan 0.000 0.594 262 L N 0.353 121.325 121.223 -0.420 0.000 2.640 262 L HA 0.153 4.493 4.340 0.001 0.000 0.230 262 L C 0.087 176.853 176.870 -0.174 0.000 1.123 262 L CA 0.058 54.727 54.840 -0.285 0.000 0.900 262 L CB 0.104 41.962 42.059 -0.335 0.000 1.146 262 L HN 0.348 nan 8.230 nan 0.000 0.484 263 Q N 0.497 120.216 119.800 -0.135 0.000 2.472 263 Q HA 0.063 4.404 4.340 0.001 0.000 0.227 263 Q C 1.037 177.001 176.000 -0.060 0.000 1.156 263 Q CA -0.102 55.642 55.803 -0.098 0.000 0.924 263 Q CB 0.622 29.313 28.738 -0.077 0.000 1.354 263 Q HN 0.176 nan 8.270 nan 0.000 0.525 264 T N -2.159 112.356 114.554 -0.065 0.000 3.069 264 T HA 0.261 4.611 4.350 0.001 0.000 0.252 264 T C 1.279 175.981 174.700 0.003 0.000 1.053 264 T CA 0.218 62.298 62.100 -0.034 0.000 0.964 264 T CB 0.425 69.262 68.868 -0.052 0.000 1.005 264 T HN 0.722 nan 8.240 nan 0.000 0.532 265 G N 1.302 110.114 108.800 0.019 0.000 2.143 265 G HA2 -0.300 3.660 3.960 0.001 0.000 0.249 265 G HA3 -0.300 3.660 3.960 0.001 0.000 0.249 265 G C 0.778 175.782 174.900 0.173 0.000 0.981 265 G CA 0.462 45.630 45.100 0.115 0.000 0.665 265 G HN 1.341 nan 8.290 nan 0.000 0.528 266 V N -2.252 117.697 119.914 0.058 0.000 3.650 266 V HA 0.538 4.659 4.120 0.001 0.000 0.271 266 V C 0.436 176.518 176.094 -0.021 0.000 1.281 266 V CA 1.256 63.611 62.300 0.092 0.000 1.120 266 V CB -0.186 31.643 31.823 0.011 0.000 0.856 266 V HN 0.852 nan 8.190 nan 0.000 0.443 267 D N -0.653 119.520 120.400 -0.378 0.000 2.865 267 D HA 0.212 4.853 4.640 0.001 0.000 0.343 267 D C -0.606 175.078 176.300 -1.027 0.000 1.372 267 D CA 0.302 53.724 54.000 -0.962 0.000 0.862 267 D CB 0.075 40.621 40.800 -0.424 0.000 1.425 267 D HN 0.110 nan 8.370 nan 0.000 0.501 268 D N -0.275 119.543 120.400 -0.970 0.000 2.620 268 D HA 0.136 4.776 4.640 0.001 0.000 0.260 268 D C -0.024 176.103 176.300 -0.288 0.000 1.367 268 D CA -0.312 53.372 54.000 -0.527 0.000 0.805 268 D CB -0.046 40.478 40.800 -0.460 0.000 1.096 268 D HN 0.279 nan 8.370 nan 0.000 0.488 269 V N 1.316 121.074 119.914 -0.261 0.000 2.814 269 V HA -0.054 4.066 4.120 0.001 0.000 0.307 269 V C 0.951 176.983 176.094 -0.102 0.000 1.089 269 V CA 0.648 62.868 62.300 -0.134 0.000 1.212 269 V CB 0.983 32.738 31.823 -0.113 0.000 0.912 269 V HN 0.091 nan 8.190 nan 0.000 0.497 270 K N 4.491 124.855 120.400 -0.060 0.000 2.350 270 K HA 0.370 4.691 4.320 0.001 0.000 0.196 270 K C 0.483 177.041 176.600 -0.070 0.000 1.084 270 K CA 0.980 57.229 56.287 -0.064 0.000 0.967 270 K CB 0.955 33.428 32.500 -0.045 0.000 0.950 270 K HN 0.855 nan 8.250 nan 0.000 0.512 271 G N 0.011 108.793 108.800 -0.029 0.000 2.663 271 G HA2 0.500 4.460 3.960 0.001 0.000 0.299 271 G HA3 0.500 4.460 3.960 0.001 0.000 0.299 271 G C -1.668 173.262 174.900 0.050 0.000 1.372 271 G CA -0.451 44.631 45.100 -0.030 0.000 0.781 271 G HN -0.150 nan 8.290 nan 0.000 0.491 272 V N 0.362 120.297 119.914 0.035 0.000 2.760 272 V HA 0.662 4.783 4.120 0.001 0.000 0.309 272 V C -0.948 175.197 176.094 0.085 0.000 1.077 272 V CA -0.712 61.618 62.300 0.049 0.000 0.910 272 V CB 1.492 33.343 31.823 0.048 0.000 1.008 272 V HN 0.891 nan 8.190 nan 0.000 0.424 273 F N 3.275 123.316 119.950 0.152 0.000 2.470 273 F HA 0.887 5.415 4.527 0.001 0.000 0.329 273 F C -1.170 174.884 175.800 0.425 0.000 1.072 273 F CA -1.509 56.648 58.000 0.261 0.000 0.989 273 F CB 1.391 40.467 39.000 0.126 0.000 1.193 273 F HN 0.400 nan 8.300 nan 0.000 0.481 274 F N 2.489 122.775 119.950 0.559 0.000 2.518 274 F HA 0.820 5.348 4.527 0.001 0.000 0.323 274 F C -1.273 174.720 175.800 0.322 0.000 1.129 274 F CA -1.028 57.154 58.000 0.303 0.000 0.920 274 F CB 1.397 40.446 39.000 0.082 0.000 1.160 274 F HN 0.935 nan 8.300 nan 0.000 0.440 275 A N 5.354 127.856 122.820 -0.530 0.000 2.356 275 A HA 0.599 4.919 4.320 0.001 0.000 0.310 275 A C -2.376 174.829 177.584 -0.631 0.000 1.075 275 A CA -0.470 51.320 52.037 -0.412 0.000 0.746 275 A CB 0.701 19.639 19.000 -0.105 0.000 1.221 275 A HN 0.843 nan 8.150 nan 0.000 0.443 276 W N 3.151 124.127 121.300 -0.540 0.000 2.318 276 W HA 0.690 5.351 4.660 0.001 0.000 0.315 276 W C -0.588 175.829 176.519 -0.170 0.000 1.033 276 W CA -1.223 55.923 57.345 -0.332 0.000 1.275 276 W CB 1.011 30.381 29.460 -0.151 0.000 1.250 276 W HN 0.963 nan 8.180 nan 0.000 0.421 277 A N 5.296 128.128 122.820 0.020 0.000 2.386 277 A HA 0.651 4.971 4.320 0.001 0.000 0.311 277 A C -1.340 176.267 177.584 0.038 0.000 1.068 277 A CA -0.740 51.221 52.037 -0.126 0.000 0.743 277 A CB 1.835 20.636 19.000 -0.331 0.000 1.258 277 A HN 0.621 nan 8.150 nan 0.000 0.429 278 Q N 1.197 120.995 119.800 -0.004 0.000 2.316 278 Q HA 0.402 4.743 4.340 0.001 0.000 0.264 278 Q C -0.558 175.463 176.000 0.034 0.000 0.987 278 Q CA -0.618 55.137 55.803 -0.079 0.000 0.852 278 Q CB 1.236 29.805 28.738 -0.283 0.000 1.287 278 Q HN 0.677 nan 8.270 nan 0.000 0.448 279 K N 3.101 123.475 120.400 -0.042 0.000 2.383 279 K HA 0.135 4.455 4.320 0.001 0.000 0.286 279 K C -0.318 176.166 176.600 -0.192 0.000 1.051 279 K CA -0.257 55.881 56.287 -0.247 0.000 0.974 279 K CB 0.718 33.065 32.500 -0.255 0.000 0.968 279 K HN 0.507 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.798 119.914 -0.194 0.000 2.409 280 V HA 0.000 4.121 4.120 0.001 0.000 0.244 280 V CA 0.000 62.221 62.300 -0.132 0.000 1.235 280 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556