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 3gss_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.102 177.300 -0.330 0.000 1.155 2 P CA 0.000 62.914 63.100 -0.310 0.000 0.800 2 P CB 0.000 31.597 31.700 -0.171 0.000 0.726 3 Y N -0.190 120.081 120.300 -0.049 0.000 2.409 3 Y HA 0.683 5.236 4.550 0.005 0.000 0.339 3 Y C 0.180 175.972 175.900 -0.180 0.000 1.033 3 Y CA -0.183 57.800 58.100 -0.195 0.000 1.094 3 Y CB 2.217 40.681 38.460 0.006 0.000 1.210 3 Y HN 0.123 nan 8.280 nan 0.000 0.456 4 T N 2.338 116.725 114.554 -0.278 0.000 2.991 4 T HA 0.469 4.822 4.350 0.004 0.000 0.303 4 T C -1.233 173.347 174.700 -0.199 0.000 1.015 4 T CA -0.646 61.376 62.100 -0.130 0.000 1.007 4 T CB 1.316 70.114 68.868 -0.116 0.000 1.034 4 T HN 0.271 nan 8.240 nan 0.000 0.446 5 V N 3.756 123.731 119.914 0.101 0.000 2.347 5 V HA 0.449 4.572 4.120 0.004 0.000 0.280 5 V C -0.201 175.978 176.094 0.141 0.000 1.021 5 V CA -0.667 61.742 62.300 0.182 0.000 0.847 5 V CB 1.578 33.560 31.823 0.264 0.000 0.990 5 V HN 0.740 nan 8.190 nan 0.000 0.444 6 V N 6.542 126.517 119.914 0.102 0.000 2.328 6 V HA 0.567 4.690 4.120 0.004 0.000 0.278 6 V C -0.739 175.428 176.094 0.121 0.000 1.021 6 V CA -0.455 61.894 62.300 0.082 0.000 0.838 6 V CB 0.875 32.727 31.823 0.048 0.000 0.999 6 V HN 0.774 nan 8.190 nan 0.000 0.447 7 Y N 4.331 124.560 120.300 -0.119 0.000 2.689 7 Y HA 0.628 5.180 4.550 0.003 0.000 0.333 7 Y C -0.768 174.977 175.900 -0.259 0.000 1.208 7 Y CA -1.961 56.002 58.100 -0.228 0.000 1.055 7 Y CB 1.500 39.938 38.460 -0.037 0.000 1.304 7 Y HN 0.471 nan 8.280 nan 0.000 0.455 8 F N 4.000 123.623 119.950 -0.544 0.000 2.440 8 F HA 0.334 4.864 4.527 0.005 0.000 0.323 8 F C -1.610 174.021 175.800 -0.282 0.000 1.192 8 F CA -1.745 55.987 58.000 -0.447 0.000 1.252 8 F CB 0.088 38.716 39.000 -0.619 0.000 1.214 8 F HN 0.198 nan 8.300 nan 0.000 0.578 9 P HA 0.115 nan 4.420 nan 0.000 0.230 9 P C -0.982 176.340 177.300 0.038 0.000 1.791 9 P CA 0.343 63.477 63.100 0.058 0.000 1.020 9 P CB -0.247 31.484 31.700 0.051 0.000 1.977 10 V N -1.063 118.887 119.914 0.059 0.000 3.188 10 V HA 0.465 4.588 4.120 0.004 0.000 0.305 10 V C 1.259 177.487 176.094 0.223 0.000 1.232 10 V CA -1.185 61.163 62.300 0.079 0.000 1.043 10 V CB 2.346 34.189 31.823 0.033 0.000 1.068 10 V HN -0.036 nan 8.190 nan 0.000 0.439 11 R N 1.345 121.943 120.500 0.164 0.000 2.052 11 R HA 0.281 4.624 4.340 0.004 0.000 0.226 11 R C 1.794 178.278 176.300 0.306 0.000 1.145 11 R CA 1.312 57.526 56.100 0.190 0.000 0.952 11 R CB -0.822 29.501 30.300 0.039 0.000 0.847 11 R HN 1.388 nan 8.270 nan 0.000 0.431 12 G N 1.453 110.422 108.800 0.281 0.000 2.672 12 G HA2 -0.419 3.543 3.960 0.004 0.000 0.356 12 G HA3 -0.419 3.543 3.960 0.004 0.000 0.356 12 G C 0.592 175.626 174.900 0.223 0.000 1.312 12 G CA 1.057 46.353 45.100 0.327 0.000 0.980 12 G HN 0.403 nan 8.290 nan 0.000 0.540 13 R N -0.765 119.854 120.500 0.199 0.000 2.323 13 R HA 0.200 4.543 4.340 0.004 0.000 0.198 13 R C 1.844 178.014 176.300 -0.216 0.000 0.988 13 R CA 0.683 56.776 56.100 -0.011 0.000 1.041 13 R CB -0.349 29.957 30.300 0.010 0.000 0.926 13 R HN 0.385 nan 8.270 nan 0.000 0.476 14 C N -1.101 118.035 119.300 -0.274 0.000 3.070 14 C HA 0.301 4.764 4.460 0.004 0.000 0.280 14 C C 2.430 177.381 174.990 -0.065 0.000 1.264 14 C CA -0.196 58.652 59.018 -0.283 0.000 1.690 14 C CB 0.119 27.613 27.740 -0.411 0.000 2.049 14 C HN 0.547 nan 8.230 nan 0.000 0.636 15 A N 1.397 124.252 122.820 0.059 0.000 1.883 15 A HA -0.029 4.294 4.320 0.004 0.000 0.217 15 A C 2.360 180.008 177.584 0.106 0.000 1.186 15 A CA 2.252 54.398 52.037 0.183 0.000 0.624 15 A CB -0.913 18.225 19.000 0.230 0.000 0.822 15 A HN 0.548 nan 8.150 nan 0.000 0.444 16 A N 0.229 123.065 122.820 0.027 0.000 1.877 16 A HA -0.029 4.294 4.320 0.004 0.000 0.216 16 A C 2.150 179.636 177.584 -0.164 0.000 1.186 16 A CA 1.861 53.894 52.037 -0.007 0.000 0.620 16 A CB -0.892 18.115 19.000 0.011 0.000 0.822 16 A HN 1.083 nan 8.150 nan 0.000 0.443 17 L N -1.954 119.117 121.223 -0.253 0.000 2.141 17 L HA 0.008 4.350 4.340 0.004 0.000 0.209 17 L C 2.176 178.685 176.870 -0.601 0.000 1.094 17 L CA 1.947 56.523 54.840 -0.440 0.000 0.763 17 L CB -0.664 41.103 42.059 -0.486 0.000 0.908 17 L HN 0.179 nan 8.230 nan 0.000 0.437 18 R N -0.228 119.981 120.500 -0.485 0.000 2.075 18 R HA 0.046 4.388 4.340 0.004 0.000 0.232 18 R C 2.309 178.093 176.300 -0.861 0.000 1.126 18 R CA 1.835 57.525 56.100 -0.683 0.000 0.963 18 R CB -0.456 29.795 30.300 -0.082 0.000 0.858 18 R HN 0.404 nan 8.270 nan 0.000 0.435 19 M N 0.536 119.832 119.600 -0.507 0.000 2.117 19 M HA -0.186 4.297 4.480 0.004 0.000 0.262 19 M C 2.376 178.263 176.300 -0.689 0.000 1.065 19 M CA 1.492 56.522 55.300 -0.449 0.000 1.114 19 M CB -0.348 32.241 32.600 -0.018 0.000 1.361 19 M HN 0.236 nan 8.290 nan 0.000 0.408 20 L N 0.718 121.343 121.223 -0.996 0.000 1.970 20 L HA -0.244 4.099 4.340 0.004 0.000 0.212 20 L C 2.284 178.646 176.870 -0.847 0.000 1.071 20 L CA 1.520 55.480 54.840 -1.466 0.000 0.751 20 L CB -0.278 41.100 42.059 -1.135 0.000 0.889 20 L HN 0.248 nan 8.230 nan 0.000 0.432 21 L N -0.220 120.526 121.223 -0.796 0.000 2.012 21 L HA -0.250 4.093 4.340 0.004 0.000 0.210 21 L C 2.854 179.519 176.870 -0.343 0.000 1.073 21 L CA 1.384 55.840 54.840 -0.641 0.000 0.748 21 L CB -0.918 40.481 42.059 -1.100 0.000 0.891 21 L HN 0.419 nan 8.230 nan 0.000 0.431 22 A N -0.108 122.452 122.820 -0.434 0.000 1.858 22 A HA -0.305 4.017 4.320 0.004 0.000 0.216 22 A C 1.993 179.523 177.584 -0.088 0.000 1.190 22 A CA 2.215 54.176 52.037 -0.127 0.000 0.617 22 A CB -0.792 17.913 19.000 -0.492 0.000 0.827 22 A HN 0.441 nan 8.150 nan 0.000 0.443 23 D N -1.113 119.189 120.400 -0.164 0.000 2.218 23 D HA -0.115 4.528 4.640 0.004 0.000 0.204 23 D C 1.719 178.013 176.300 -0.010 0.000 0.976 23 D CA 0.988 54.975 54.000 -0.022 0.000 0.853 23 D CB 0.003 40.870 40.800 0.112 0.000 0.939 23 D HN 0.317 nan 8.370 nan 0.000 0.481 24 Q N -0.671 119.080 119.800 -0.081 0.000 2.365 24 Q HA 0.205 4.547 4.340 0.004 0.000 0.203 24 Q C 1.258 177.265 176.000 0.012 0.000 0.929 24 Q CA 0.633 56.414 55.803 -0.037 0.000 0.948 24 Q CB 0.536 29.220 28.738 -0.090 0.000 1.043 24 Q HN 0.377 nan 8.270 nan 0.000 0.505 25 G N 1.406 110.227 108.800 0.035 0.000 2.179 25 G HA2 -0.236 3.726 3.960 0.004 0.000 0.257 25 G HA3 -0.236 3.726 3.960 0.004 0.000 0.257 25 G C 0.054 175.021 174.900 0.112 0.000 1.010 25 G CA 0.118 45.262 45.100 0.073 0.000 0.736 25 G HN 0.202 nan 8.290 nan 0.000 0.513 26 Q N 0.138 120.029 119.800 0.151 0.000 2.259 26 Q HA 0.596 4.939 4.340 0.004 0.000 0.246 26 Q C 0.237 176.470 176.000 0.390 0.000 0.920 26 Q CA -0.106 55.848 55.803 0.252 0.000 0.895 26 Q CB 1.595 30.494 28.738 0.268 0.000 1.220 26 Q HN 0.283 nan 8.270 nan 0.000 0.439 27 S N 1.852 117.759 115.700 0.344 0.000 2.541 27 S HA 0.705 5.178 4.470 0.004 0.000 0.283 27 S C -0.695 174.195 174.600 0.483 0.000 1.196 27 S CA -0.754 57.617 58.200 0.286 0.000 1.062 27 S CB 0.567 63.832 63.200 0.108 0.000 1.009 27 S HN 0.580 nan 8.310 nan 0.000 0.502 28 W N 1.675 123.038 121.300 0.104 0.000 3.137 28 W HA 0.759 5.422 4.660 0.004 0.000 0.324 28 W C -1.472 175.084 176.519 0.062 0.000 1.253 28 W CA -1.074 56.341 57.345 0.117 0.000 1.183 28 W CB 0.651 30.202 29.460 0.153 0.000 1.424 28 W HN 0.473 nan 8.180 nan 0.000 0.566 29 K N 1.623 122.139 120.400 0.192 0.000 2.164 29 K HA 0.411 4.734 4.320 0.004 0.000 0.258 29 K C -0.825 175.876 176.600 0.168 0.000 0.951 29 K CA -0.184 56.134 56.287 0.053 0.000 0.844 29 K CB 1.550 34.071 32.500 0.034 0.000 1.099 29 K HN 0.435 nan 8.250 nan 0.000 0.435 30 E N 3.275 123.530 120.200 0.092 0.000 2.092 30 E HA 0.161 4.513 4.350 0.004 0.000 0.271 30 E C -0.953 175.708 176.600 0.102 0.000 0.919 30 E CA -0.375 56.124 56.400 0.165 0.000 0.760 30 E CB 1.533 31.331 29.700 0.163 0.000 1.106 30 E HN 0.594 nan 8.360 nan 0.000 0.408 31 E N 2.064 122.325 120.200 0.102 0.000 2.073 31 E HA 0.246 4.598 4.350 0.004 0.000 0.269 31 E C -0.612 176.028 176.600 0.067 0.000 0.917 31 E CA -0.501 55.938 56.400 0.065 0.000 0.757 31 E CB 1.584 31.312 29.700 0.046 0.000 1.111 31 E HN 0.141 nan 8.360 nan 0.000 0.410 32 V N 4.212 124.162 119.914 0.060 0.000 2.488 32 V HA 0.111 4.233 4.120 0.004 0.000 0.277 32 V C 0.167 176.277 176.094 0.027 0.000 1.046 32 V CA -0.517 61.814 62.300 0.051 0.000 0.986 32 V CB 1.188 33.047 31.823 0.061 0.000 0.989 32 V HN 0.370 nan 8.190 nan 0.000 0.475 33 V N 4.981 124.878 119.914 -0.028 0.000 2.370 33 V HA 0.402 4.525 4.120 0.004 0.000 0.279 33 V C 0.596 176.750 176.094 0.100 0.000 1.029 33 V CA -0.444 61.845 62.300 -0.019 0.000 0.870 33 V CB 1.805 33.497 31.823 -0.219 0.000 0.984 33 V HN 1.042 nan 8.190 nan 0.000 0.451 34 T N 1.526 116.171 114.554 0.152 0.000 2.899 34 T HA 0.306 4.658 4.350 0.004 0.000 0.284 34 T C 1.193 176.054 174.700 0.269 0.000 1.004 34 T CA -0.130 62.077 62.100 0.178 0.000 1.043 34 T CB 1.772 70.710 68.868 0.116 0.000 1.013 34 T HN 0.302 nan 8.240 nan 0.000 0.518 35 V N 1.451 121.490 119.914 0.208 0.000 2.469 35 V HA -0.174 3.949 4.120 0.004 0.000 0.251 35 V C 2.251 178.477 176.094 0.220 0.000 1.064 35 V CA 2.316 64.735 62.300 0.198 0.000 1.066 35 V CB -0.976 30.881 31.823 0.056 0.000 0.667 35 V HN 0.977 nan 8.190 nan 0.000 0.461 36 E N -0.192 120.102 120.200 0.156 0.000 2.047 36 E HA -0.158 4.194 4.350 0.004 0.000 0.191 36 E C 2.249 178.934 176.600 0.142 0.000 0.987 36 E CA 1.922 58.394 56.400 0.120 0.000 0.799 36 E CB -0.703 29.045 29.700 0.081 0.000 0.752 36 E HN 0.585 nan 8.360 nan 0.000 0.449 37 T N 0.491 115.146 114.554 0.169 0.000 2.720 37 T HA -0.190 4.162 4.350 0.004 0.000 0.268 37 T C 1.225 176.057 174.700 0.220 0.000 1.037 37 T CA 1.084 63.282 62.100 0.163 0.000 1.144 37 T CB -0.342 68.624 68.868 0.165 0.000 0.864 37 T HN 0.381 nan 8.240 nan 0.000 0.444 38 W N 1.718 123.091 121.300 0.121 0.000 2.379 38 W HA -0.114 4.549 4.660 0.005 0.000 0.307 38 W C 1.974 178.552 176.519 0.099 0.000 1.200 38 W CA 1.011 58.450 57.345 0.157 0.000 1.297 38 W CB -0.185 29.480 29.460 0.342 0.000 1.140 38 W HN 0.338 nan 8.180 nan 0.000 0.507 39 Q N -0.038 119.868 119.800 0.177 0.000 2.437 39 Q HA -0.201 4.141 4.340 0.004 0.000 0.210 39 Q C 1.986 177.965 176.000 -0.035 0.000 0.972 39 Q CA 0.934 56.760 55.803 0.038 0.000 0.903 39 Q CB -0.249 28.541 28.738 0.086 0.000 0.967 39 Q HN 0.266 nan 8.270 nan 0.000 0.486 40 E N -0.218 119.966 120.200 -0.027 0.000 2.208 40 E HA -0.148 4.205 4.350 0.004 0.000 0.193 40 E C 1.316 177.856 176.600 -0.101 0.000 0.988 40 E CA 1.240 57.615 56.400 -0.042 0.000 0.828 40 E CB 0.163 29.858 29.700 -0.009 0.000 0.763 40 E HN 0.440 nan 8.360 nan 0.000 0.478 41 G N 0.196 108.877 108.800 -0.198 0.000 2.358 41 G HA2 -0.409 3.553 3.960 0.004 0.000 0.224 41 G HA3 -0.409 3.553 3.960 0.004 0.000 0.224 41 G C 1.366 176.124 174.900 -0.237 0.000 1.073 41 G CA 1.249 46.197 45.100 -0.252 0.000 0.635 41 G HN 0.490 nan 8.290 nan 0.000 0.509 42 S N 0.827 116.438 115.700 -0.149 0.000 2.359 42 S HA 0.043 4.516 4.470 0.004 0.000 0.224 42 S C 2.285 176.817 174.600 -0.114 0.000 1.035 42 S CA 1.627 59.763 58.200 -0.107 0.000 1.018 42 S CB -0.394 62.772 63.200 -0.057 0.000 0.876 42 S HN 0.700 nan 8.310 nan 0.000 0.448 43 L N 1.449 122.602 121.223 -0.118 0.000 1.994 43 L HA -0.132 4.211 4.340 0.004 0.000 0.208 43 L C 2.935 179.717 176.870 -0.146 0.000 1.071 43 L CA 2.133 56.944 54.840 -0.049 0.000 0.745 43 L CB -0.569 41.538 42.059 0.081 0.000 0.892 43 L HN 0.439 nan 8.230 nan 0.000 0.431 44 K N -0.196 119.868 120.400 -0.560 0.000 2.059 44 K HA -0.261 4.062 4.320 0.004 0.000 0.212 44 K C 1.922 178.373 176.600 -0.248 0.000 1.050 44 K CA 1.819 57.698 56.287 -0.681 0.000 0.927 44 K CB -0.169 31.662 32.500 -1.116 0.000 0.714 44 K HN 0.421 nan 8.250 nan 0.000 0.447 45 A N 0.732 123.419 122.820 -0.222 0.000 1.978 45 A HA -0.158 4.165 4.320 0.004 0.000 0.220 45 A C 2.034 179.560 177.584 -0.097 0.000 1.170 45 A CA 2.235 54.191 52.037 -0.134 0.000 0.636 45 A CB -0.568 18.362 19.000 -0.117 0.000 0.810 45 A HN 0.590 nan 8.150 nan 0.000 0.448 46 S N -1.882 113.776 115.700 -0.070 0.000 2.527 46 S HA 0.036 4.508 4.470 0.004 0.000 0.222 46 S C 0.657 175.232 174.600 -0.042 0.000 0.985 46 S CA 0.196 58.377 58.200 -0.031 0.000 0.921 46 S CB -1.027 62.183 63.200 0.016 0.000 0.772 46 S HN 0.433 nan 8.310 nan 0.000 0.529 47 C N 2.735 121.993 119.300 -0.070 0.000 2.585 47 C HA 0.361 4.824 4.460 0.004 0.000 0.406 47 C C 1.890 176.548 174.990 -0.554 0.000 1.312 47 C CA -0.736 58.113 59.018 -0.281 0.000 1.924 47 C CB -0.016 27.742 27.740 0.029 0.000 2.578 47 C HN 0.611 nan 8.230 nan 0.000 0.580 48 L N 3.667 124.209 121.223 -1.136 0.000 1.997 48 L HA -0.185 4.157 4.340 0.004 0.000 0.216 48 L C 1.294 177.751 176.870 -0.689 0.000 1.074 48 L CA 2.342 56.662 54.840 -0.866 0.000 0.763 48 L CB -0.578 40.866 42.059 -1.025 0.000 0.890 48 L HN 0.795 nan 8.230 nan 0.000 0.434 49 Y N -0.410 119.731 120.300 -0.265 0.000 2.607 49 Y HA 0.477 5.030 4.550 0.006 0.000 0.266 49 Y C 1.597 177.490 175.900 -0.010 0.000 1.178 49 Y CA -0.218 57.832 58.100 -0.083 0.000 1.226 49 Y CB -0.215 38.231 38.460 -0.023 0.000 1.144 49 Y HN 0.247 nan 8.280 nan 0.000 0.528 50 G N 0.621 109.455 108.800 0.057 0.000 2.225 50 G HA2 -0.264 3.699 3.960 0.004 0.000 0.267 50 G HA3 -0.264 3.699 3.960 0.004 0.000 0.267 50 G C 0.004 175.148 174.900 0.406 0.000 1.024 50 G CA 0.395 45.584 45.100 0.149 0.000 0.784 50 G HN 0.433 nan 8.290 nan 0.000 0.507 51 Q N -1.691 118.351 119.800 0.403 0.000 2.615 51 Q HA 0.788 5.130 4.340 0.004 0.000 0.298 51 Q C -0.271 175.948 176.000 0.365 0.000 1.023 51 Q CA -1.014 55.049 55.803 0.433 0.000 0.768 51 Q CB 1.860 30.774 28.738 0.293 0.000 1.500 51 Q HN 0.222 nan 8.270 nan 0.000 0.441 52 L N 1.304 122.647 121.223 0.200 0.000 2.303 52 L HA 0.632 4.974 4.340 0.004 0.000 0.266 52 L C -2.180 174.862 176.870 0.286 0.000 1.011 52 L CA -2.075 52.880 54.840 0.191 0.000 0.818 52 L CB 1.657 43.640 42.059 -0.126 0.000 1.326 52 L HN 0.462 nan 8.230 nan 0.000 0.435 53 P HA 0.124 nan 4.420 nan 0.000 0.274 53 P C -1.520 175.858 177.300 0.130 0.000 1.231 53 P CA -0.379 62.773 63.100 0.087 0.000 0.790 53 P CB 1.310 32.864 31.700 -0.244 0.000 0.951 54 K N 1.700 122.154 120.400 0.090 0.000 2.259 54 K HA 0.527 4.849 4.320 0.004 0.000 0.252 54 K C -1.826 174.770 176.600 -0.007 0.000 0.936 54 K CA -0.711 55.540 56.287 -0.060 0.000 0.810 54 K CB 1.070 33.576 32.500 0.010 0.000 1.143 54 K HN 0.371 nan 8.250 nan 0.000 0.427 55 F N 2.267 122.049 119.950 -0.280 0.000 2.565 55 F HA 0.351 4.881 4.527 0.005 0.000 0.313 55 F C -1.339 174.364 175.800 -0.161 0.000 1.091 55 F CA -0.395 57.499 58.000 -0.177 0.000 0.915 55 F CB 2.247 41.139 39.000 -0.179 0.000 1.208 55 F HN 0.506 nan 8.300 nan 0.000 0.453 56 Q N 3.944 123.370 119.800 -0.623 0.000 2.321 56 Q HA 0.281 4.623 4.340 0.004 0.000 0.270 56 Q C -1.830 173.901 176.000 -0.448 0.000 1.032 56 Q CA -0.889 54.680 55.803 -0.390 0.000 0.784 56 Q CB 2.352 30.944 28.738 -0.243 0.000 1.264 56 Q HN 0.473 nan 8.270 nan 0.000 0.448 57 D N 2.276 122.596 120.400 -0.133 0.000 2.438 57 D HA 0.391 5.033 4.640 0.004 0.000 0.257 57 D C 0.579 176.873 176.300 -0.011 0.000 1.148 57 D CA 0.566 54.602 54.000 0.060 0.000 0.902 57 D CB 0.525 41.569 40.800 0.406 0.000 1.062 57 D HN 0.749 nan 8.370 nan 0.000 0.518 58 G N 4.508 113.262 108.800 -0.077 0.000 2.531 58 G HA2 -0.315 3.648 3.960 0.004 0.000 0.274 58 G HA3 -0.315 3.648 3.960 0.004 0.000 0.274 58 G C 0.621 175.489 174.900 -0.054 0.000 1.159 58 G CA 0.427 45.489 45.100 -0.063 0.000 0.969 58 G HN 0.562 nan 8.290 nan 0.000 0.554 59 D N 0.578 120.957 120.400 -0.035 0.000 2.328 59 D HA 0.145 4.787 4.640 0.004 0.000 0.226 59 D C 1.163 177.444 176.300 -0.032 0.000 1.066 59 D CA 0.011 53.992 54.000 -0.032 0.000 0.861 59 D CB 0.010 40.798 40.800 -0.021 0.000 0.912 59 D HN 0.494 nan 8.370 nan 0.000 0.521 60 L N 1.437 122.640 121.223 -0.034 0.000 2.278 60 L HA 0.260 4.603 4.340 0.004 0.000 0.287 60 L C -0.803 176.024 176.870 -0.071 0.000 1.072 60 L CA 0.154 54.966 54.840 -0.046 0.000 0.819 60 L CB 0.890 42.919 42.059 -0.050 0.000 1.176 60 L HN -0.127 nan 8.230 nan 0.000 0.435 61 T N 5.798 120.306 114.554 -0.077 0.000 2.758 61 T HA 0.507 4.860 4.350 0.004 0.000 0.285 61 T C -0.327 174.268 174.700 -0.175 0.000 0.981 61 T CA -0.430 61.588 62.100 -0.136 0.000 0.965 61 T CB 1.485 70.288 68.868 -0.109 0.000 0.927 61 T HN 0.240 nan 8.240 nan 0.000 0.448 62 L N 3.313 124.394 121.223 -0.237 0.000 2.319 62 L HA 0.684 5.027 4.340 0.004 0.000 0.267 62 L C -1.017 175.597 176.870 -0.426 0.000 1.011 62 L CA -1.031 53.691 54.840 -0.196 0.000 0.818 62 L CB 1.384 43.393 42.059 -0.083 0.000 1.316 62 L HN 0.615 nan 8.230 nan 0.000 0.432 63 Y N 0.473 120.824 120.300 0.085 0.000 2.576 63 Y HA 0.650 5.202 4.550 0.004 0.000 0.346 63 Y C -0.665 175.305 175.900 0.116 0.000 1.018 63 Y CA -0.880 57.297 58.100 0.127 0.000 1.050 63 Y CB 1.668 40.239 38.460 0.186 0.000 1.280 63 Y HN 0.466 nan 8.280 nan 0.000 0.474 64 Q N 0.170 120.123 119.800 0.254 0.000 2.375 64 Q HA -0.122 4.221 4.340 0.004 0.000 0.245 64 Q C 0.814 176.811 176.000 -0.005 0.000 1.129 64 Q CA 0.556 56.427 55.803 0.112 0.000 0.513 64 Q CB -0.897 27.903 28.738 0.103 0.000 0.631 64 Q HN 1.003 nan 8.270 nan 0.000 0.320 65 S N 1.290 116.967 115.700 -0.039 0.000 2.374 65 S HA -0.212 4.261 4.470 0.004 0.000 0.227 65 S C 1.149 175.663 174.600 -0.143 0.000 1.037 65 S CA 1.620 59.748 58.200 -0.119 0.000 1.024 65 S CB 0.006 63.146 63.200 -0.101 0.000 0.861 65 S HN 0.643 nan 8.310 nan 0.000 0.456 66 N N 1.127 119.774 118.700 -0.089 0.000 2.331 66 N HA -0.005 4.738 4.740 0.004 0.000 0.180 66 N C 1.649 177.059 175.510 -0.167 0.000 1.019 66 N CA 1.501 54.490 53.050 -0.102 0.000 0.881 66 N CB -0.773 37.699 38.487 -0.026 0.000 0.972 66 N HN 0.507 nan 8.380 nan 0.000 0.435 67 T N 1.796 116.280 114.554 -0.117 0.000 2.777 67 T HA 0.071 4.424 4.350 0.004 0.000 0.266 67 T C 2.126 176.715 174.700 -0.185 0.000 1.040 67 T CA 0.512 62.548 62.100 -0.106 0.000 1.141 67 T CB 0.007 68.860 68.868 -0.025 0.000 0.868 67 T HN 0.158 nan 8.240 nan 0.000 0.444 68 I N 0.667 121.079 120.570 -0.264 0.000 2.179 68 I HA -0.125 4.047 4.170 0.004 0.000 0.242 68 I C 2.269 178.094 176.117 -0.486 0.000 1.088 68 I CA 1.138 62.160 61.300 -0.463 0.000 1.357 68 I CB -0.405 37.198 38.000 -0.662 0.000 1.051 68 I HN 0.187 nan 8.210 nan 0.000 0.409 69 L N 0.247 121.206 121.223 -0.440 0.000 2.017 69 L HA -0.211 4.131 4.340 0.004 0.000 0.208 69 L C 2.831 179.228 176.870 -0.789 0.000 1.073 69 L CA 1.542 56.091 54.840 -0.484 0.000 0.745 69 L CB -0.515 41.367 42.059 -0.295 0.000 0.894 69 L HN 0.171 nan 8.230 nan 0.000 0.432 70 R N -1.368 118.609 120.500 -0.872 0.000 2.092 70 R HA -0.198 4.144 4.340 0.004 0.000 0.231 70 R C 2.276 178.379 176.300 -0.329 0.000 1.119 70 R CA 1.357 56.912 56.100 -0.908 0.000 0.970 70 R CB -0.476 29.547 30.300 -0.461 0.000 0.864 70 R HN 0.398 nan 8.270 nan 0.000 0.440 71 H N 0.708 119.594 119.070 -0.308 0.000 2.321 71 H HA -0.082 4.476 4.556 0.004 0.000 0.300 71 H C 1.696 176.930 175.328 -0.156 0.000 1.087 71 H CA 1.426 57.373 56.048 -0.168 0.000 1.319 71 H CB -0.030 29.640 29.762 -0.154 0.000 1.379 71 H HN -0.032 nan 8.280 nan 0.000 0.501 72 L N 0.210 121.203 121.223 -0.384 0.000 2.083 72 L HA 0.001 4.343 4.340 0.004 0.000 0.209 72 L C 2.767 179.490 176.870 -0.243 0.000 1.083 72 L CA 1.851 56.458 54.840 -0.388 0.000 0.752 72 L CB -1.460 40.328 42.059 -0.451 0.000 0.899 72 L HN 0.574 nan 8.230 nan 0.000 0.433 73 G N -1.337 107.336 108.800 -0.211 0.000 2.408 73 G HA2 -0.283 3.680 3.960 0.004 0.000 0.217 73 G HA3 -0.283 3.680 3.960 0.004 0.000 0.217 73 G C 1.928 176.910 174.900 0.137 0.000 1.150 73 G CA 0.722 45.824 45.100 0.003 0.000 0.776 73 G HN 0.281 nan 8.290 nan 0.000 0.542 74 R N 0.184 120.762 120.500 0.131 0.000 2.066 74 R HA -0.071 4.272 4.340 0.004 0.000 0.232 74 R C 2.971 179.265 176.300 -0.010 0.000 1.131 74 R CA 2.045 58.217 56.100 0.121 0.000 0.955 74 R CB -0.458 29.881 30.300 0.064 0.000 0.851 74 R HN 0.459 nan 8.270 nan 0.000 0.432 75 T N -1.626 112.852 114.554 -0.127 0.000 2.951 75 T HA -0.024 4.329 4.350 0.004 0.000 0.268 75 T C 1.387 176.057 174.700 -0.049 0.000 1.073 75 T CA 0.594 62.625 62.100 -0.115 0.000 1.134 75 T CB 0.105 68.840 68.868 -0.221 0.000 0.884 75 T HN 0.066 nan 8.240 nan 0.000 0.479 76 L N 1.050 122.244 121.223 -0.047 0.000 2.640 76 L HA 0.509 4.851 4.340 0.004 0.000 0.230 76 L C 1.705 178.579 176.870 0.007 0.000 1.123 76 L CA 0.380 55.210 54.840 -0.016 0.000 0.900 76 L CB -0.521 41.513 42.059 -0.042 0.000 1.146 76 L HN 0.605 nan 8.230 nan 0.000 0.484 77 G N 0.674 109.492 108.800 0.029 0.000 2.256 77 G HA2 -0.256 3.707 3.960 0.004 0.000 0.272 77 G HA3 -0.256 3.707 3.960 0.004 0.000 0.272 77 G C 0.267 175.201 174.900 0.057 0.000 1.076 77 G CA 0.336 45.465 45.100 0.047 0.000 0.882 77 G HN 0.315 nan 8.290 nan 0.000 0.497 78 L N -0.942 120.340 121.223 0.099 0.000 2.999 78 L HA 0.440 4.783 4.340 0.004 0.000 0.263 78 L C 0.154 177.136 176.870 0.186 0.000 1.320 78 L CA -0.671 54.221 54.840 0.088 0.000 0.913 78 L CB 0.367 42.481 42.059 0.093 0.000 1.296 78 L HN 0.172 nan 8.230 nan 0.000 0.546 79 Y N 1.075 121.427 120.300 0.087 0.000 2.734 79 Y HA 0.518 5.071 4.550 0.005 0.000 0.251 79 Y C 0.770 176.701 175.900 0.051 0.000 1.049 79 Y CA -0.504 57.678 58.100 0.137 0.000 1.103 79 Y CB 0.840 39.401 38.460 0.169 0.000 1.201 79 Y HN 0.368 nan 8.280 nan 0.000 0.618 80 G N 1.527 110.434 108.800 0.178 0.000 2.758 80 G HA2 -0.276 3.687 3.960 0.004 0.000 0.686 80 G HA3 -0.276 3.687 3.960 0.004 0.000 0.686 80 G C 0.631 175.576 174.900 0.075 0.000 1.389 80 G CA -0.132 45.032 45.100 0.107 0.000 0.845 80 G HN 0.480 nan 8.290 nan 0.000 0.572 81 K N -0.413 120.015 120.400 0.046 0.000 2.314 81 K HA 0.274 4.597 4.320 0.004 0.000 0.198 81 K C 0.541 177.154 176.600 0.022 0.000 1.045 81 K CA 1.496 57.801 56.287 0.030 0.000 0.988 81 K CB 0.203 32.717 32.500 0.025 0.000 0.783 81 K HN 0.829 nan 8.250 nan 0.000 0.484 82 D N -1.021 119.393 120.400 0.024 0.000 2.752 82 D HA 0.030 4.672 4.640 0.004 0.000 0.313 82 D C 0.309 176.614 176.300 0.008 0.000 1.225 82 D CA -0.833 53.173 54.000 0.010 0.000 0.976 82 D CB 0.654 41.460 40.800 0.009 0.000 1.443 82 D HN -0.109 nan 8.370 nan 0.000 0.515 83 Q N -0.771 119.026 119.800 -0.005 0.000 2.170 83 Q HA -0.218 4.125 4.340 0.004 0.000 0.203 83 Q C 1.787 177.795 176.000 0.013 0.000 0.976 83 Q CA 1.550 57.347 55.803 -0.010 0.000 0.858 83 Q CB -0.027 28.701 28.738 -0.016 0.000 0.907 83 Q HN 0.600 nan 8.270 nan 0.000 0.433 84 Q N 1.189 120.999 119.800 0.016 0.000 2.020 84 Q HA -0.211 4.132 4.340 0.004 0.000 0.202 84 Q C 1.714 177.734 176.000 0.035 0.000 0.982 84 Q CA 1.383 57.199 55.803 0.021 0.000 0.838 84 Q CB 0.124 28.871 28.738 0.015 0.000 0.899 84 Q HN 0.382 nan 8.270 nan 0.000 0.423 85 E N -0.063 120.160 120.200 0.039 0.000 2.110 85 E HA -0.197 4.156 4.350 0.004 0.000 0.193 85 E C 1.932 178.588 176.600 0.094 0.000 0.988 85 E CA 0.770 57.200 56.400 0.051 0.000 0.804 85 E CB -0.130 29.598 29.700 0.047 0.000 0.745 85 E HN 0.501 nan 8.360 nan 0.000 0.458 86 A N 1.622 124.516 122.820 0.124 0.000 1.908 86 A HA -0.167 4.155 4.320 0.004 0.000 0.218 86 A C 2.407 180.135 177.584 0.240 0.000 1.181 86 A CA 1.806 53.990 52.037 0.244 0.000 0.627 86 A CB -0.600 18.431 19.000 0.052 0.000 0.818 86 A HN 0.302 nan 8.150 nan 0.000 0.445 87 A N -0.265 122.629 122.820 0.123 0.000 1.902 87 A HA -0.028 4.294 4.320 0.004 0.000 0.217 87 A C 2.158 179.790 177.584 0.079 0.000 1.181 87 A CA 1.489 53.586 52.037 0.099 0.000 0.623 87 A CB -0.605 18.428 19.000 0.055 0.000 0.818 87 A HN 0.483 nan 8.150 nan 0.000 0.443 88 L N -0.573 120.682 121.223 0.053 0.000 2.093 88 L HA -0.140 4.202 4.340 0.004 0.000 0.208 88 L C 2.469 179.335 176.870 -0.005 0.000 1.085 88 L CA 0.863 55.714 54.840 0.018 0.000 0.755 88 L CB -0.609 41.454 42.059 0.007 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 V N -0.239 119.670 119.914 -0.008 0.000 2.343 89 V HA -0.279 3.844 4.120 0.004 0.000 0.247 89 V C 2.137 178.146 176.094 -0.141 0.000 1.051 89 V CA 1.825 64.032 62.300 -0.156 0.000 1.036 89 V CB -0.464 31.223 31.823 -0.225 0.000 0.654 89 V HN 0.420 nan 8.190 nan 0.000 0.451 90 D N -0.607 119.829 120.400 0.060 0.000 2.117 90 D HA -0.197 4.446 4.640 0.004 0.000 0.197 90 D C 2.061 178.403 176.300 0.070 0.000 0.987 90 D CA 1.519 55.600 54.000 0.135 0.000 0.829 90 D CB -0.247 40.677 40.800 0.207 0.000 0.961 90 D HN 0.382 nan 8.370 nan 0.000 0.460 91 M N 0.306 119.932 119.600 0.044 0.000 2.149 91 M HA -0.173 4.309 4.480 0.004 0.000 0.261 91 M C 1.859 178.175 176.300 0.027 0.000 1.064 91 M CA 1.193 56.508 55.300 0.025 0.000 1.102 91 M CB 0.141 32.744 32.600 0.005 0.000 1.369 91 M HN -0.142 nan 8.290 nan 0.000 0.408 92 V N 0.669 120.591 119.914 0.015 0.000 2.307 92 V HA -0.260 3.862 4.120 0.004 0.000 0.245 92 V C 1.984 178.133 176.094 0.091 0.000 1.045 92 V CA 2.231 64.576 62.300 0.075 0.000 1.024 92 V CB -1.091 30.733 31.823 0.002 0.000 0.651 92 V HN 0.561 nan 8.190 nan 0.000 0.449 93 N N 0.291 118.988 118.700 -0.006 0.000 2.166 93 N HA -0.183 4.559 4.740 0.004 0.000 0.186 93 N C 1.460 177.025 175.510 0.092 0.000 1.019 93 N CA 1.523 54.593 53.050 0.034 0.000 0.856 93 N CB -0.172 38.376 38.487 0.102 0.000 0.993 93 N HN 0.428 nan 8.380 nan 0.000 0.426 94 D N -1.003 119.453 120.400 0.094 0.000 2.144 94 D HA -0.047 4.596 4.640 0.004 0.000 0.199 94 D C 1.852 178.212 176.300 0.100 0.000 0.984 94 D CA 1.226 55.279 54.000 0.088 0.000 0.834 94 D CB -0.778 40.064 40.800 0.070 0.000 0.955 94 D HN 0.425 nan 8.370 nan 0.000 0.465 95 G N 0.497 109.374 108.800 0.129 0.000 2.402 95 G HA2 -0.180 3.782 3.960 0.004 0.000 0.216 95 G HA3 -0.180 3.782 3.960 0.004 0.000 0.216 95 G C 1.844 176.933 174.900 0.315 0.000 1.162 95 G CA 0.616 45.827 45.100 0.185 0.000 0.777 95 G HN 0.227 nan 8.290 nan 0.000 0.539 96 V N 0.960 121.027 119.914 0.255 0.000 2.343 96 V HA -0.168 3.955 4.120 0.004 0.000 0.247 96 V C 2.673 178.817 176.094 0.083 0.000 1.051 96 V CA 2.331 64.669 62.300 0.063 0.000 1.036 96 V CB -0.298 31.476 31.823 -0.080 0.000 0.654 96 V HN 0.508 nan 8.190 nan 0.000 0.451 97 E N 0.674 120.930 120.200 0.093 0.000 2.077 97 E HA -0.238 4.115 4.350 0.004 0.000 0.193 97 E C 1.772 178.438 176.600 0.110 0.000 0.989 97 E CA 1.789 58.244 56.400 0.092 0.000 0.800 97 E CB -0.388 29.360 29.700 0.079 0.000 0.746 97 E HN 0.584 nan 8.360 nan 0.000 0.452 98 D N -0.215 120.252 120.400 0.111 0.000 2.104 98 D HA -0.161 4.481 4.640 0.004 0.000 0.194 98 D C 1.855 178.239 176.300 0.140 0.000 0.994 98 D CA 1.076 55.141 54.000 0.108 0.000 0.830 98 D CB -0.372 40.479 40.800 0.085 0.000 0.959 98 D HN 0.227 nan 8.370 nan 0.000 0.452 99 L N 0.839 122.157 121.223 0.159 0.000 2.093 99 L HA -0.032 4.310 4.340 0.004 0.000 0.208 99 L C 2.205 179.246 176.870 0.285 0.000 1.085 99 L CA 1.438 56.397 54.840 0.198 0.000 0.755 99 L CB -0.415 41.737 42.059 0.154 0.000 0.904 99 L HN -0.124 nan 8.230 nan 0.000 0.435 100 R N -1.447 119.187 120.500 0.223 0.000 2.096 100 R HA -0.179 4.163 4.340 0.004 0.000 0.235 100 R C 2.304 178.782 176.300 0.297 0.000 1.127 100 R CA 1.831 58.084 56.100 0.254 0.000 0.968 100 R CB -0.544 29.849 30.300 0.155 0.000 0.861 100 R HN 0.499 nan 8.270 nan 0.000 0.440 101 C N 0.633 120.066 119.300 0.223 0.000 2.440 101 C HA -0.020 4.442 4.460 0.004 0.000 0.278 101 C C 2.369 177.494 174.990 0.225 0.000 1.295 101 C CA 0.763 59.898 59.018 0.195 0.000 1.738 101 C CB -0.569 27.253 27.740 0.138 0.000 1.987 101 C HN 0.510 nan 8.230 nan 0.000 0.492 102 K N -0.339 120.224 120.400 0.273 0.000 2.057 102 K HA -0.173 4.149 4.320 0.004 0.000 0.206 102 K C 1.949 178.780 176.600 0.384 0.000 1.050 102 K CA 1.609 58.098 56.287 0.337 0.000 0.935 102 K CB -0.416 32.311 32.500 0.378 0.000 0.715 102 K HN 0.636 nan 8.250 nan 0.000 0.439 103 Y N 1.872 122.350 120.300 0.298 0.000 2.128 103 Y HA -0.228 4.323 4.550 0.002 0.000 0.284 103 Y C 1.869 177.761 175.900 -0.013 0.000 1.154 103 Y CA 1.461 59.593 58.100 0.055 0.000 1.149 103 Y CB -0.209 38.330 38.460 0.131 0.000 0.976 103 Y HN -0.067 nan 8.280 nan 0.000 0.505 104 I N -0.726 119.952 120.570 0.180 0.000 2.208 104 I HA -0.347 3.826 4.170 0.004 0.000 0.245 104 I C 2.804 178.987 176.117 0.110 0.000 1.097 104 I CA 1.716 63.115 61.300 0.165 0.000 1.363 104 I CB -0.698 37.480 38.000 0.296 0.000 1.051 104 I HN 0.279 nan 8.210 nan 0.000 0.413 105 S N 0.967 116.726 115.700 0.098 0.000 2.370 105 S HA -0.208 4.264 4.470 0.004 0.000 0.226 105 S C 2.012 176.609 174.600 -0.005 0.000 1.033 105 S CA 1.540 59.788 58.200 0.079 0.000 1.011 105 S CB -0.351 62.907 63.200 0.096 0.000 0.852 105 S HN 0.345 nan 8.310 nan 0.000 0.457 106 L N 1.824 122.977 121.223 -0.117 0.000 1.976 106 L HA -0.031 4.312 4.340 0.004 0.000 0.209 106 L C 2.104 178.838 176.870 -0.226 0.000 1.071 106 L CA 1.808 56.510 54.840 -0.230 0.000 0.746 106 L CB -0.730 41.005 42.059 -0.540 0.000 0.890 106 L HN 0.293 nan 8.230 nan 0.000 0.432 107 I N -0.749 119.579 120.570 -0.403 0.000 2.151 107 I HA -0.330 3.842 4.170 0.004 0.000 0.243 107 I C 2.465 178.296 176.117 -0.477 0.000 1.080 107 I CA 1.887 62.893 61.300 -0.490 0.000 1.339 107 I CB -1.457 36.003 38.000 -0.899 0.000 1.039 107 I HN 0.331 nan 8.210 nan 0.000 0.409 108 Y N 0.407 120.640 120.300 -0.111 0.000 2.510 108 Y HA -0.039 4.514 4.550 0.005 0.000 0.273 108 Y C 2.424 178.297 175.900 -0.045 0.000 1.119 108 Y CA 1.146 59.200 58.100 -0.076 0.000 1.286 108 Y CB -0.290 38.129 38.460 -0.069 0.000 1.061 108 Y HN 0.310 nan 8.280 nan 0.000 0.542 109 T N -4.980 109.624 114.554 0.082 0.000 2.969 109 T HA 0.208 4.560 4.350 0.004 0.000 0.258 109 T C 0.577 175.296 174.700 0.032 0.000 0.962 109 T CA 0.126 62.261 62.100 0.059 0.000 0.903 109 T CB 0.045 68.950 68.868 0.060 0.000 1.177 109 T HN 0.027 nan 8.240 nan 0.000 0.511 110 N N 0.082 118.790 118.700 0.014 0.000 2.604 110 N HA 0.241 4.983 4.740 0.004 0.000 0.284 110 N C -0.335 175.162 175.510 -0.021 0.000 1.716 110 N CA -0.449 52.604 53.050 0.004 0.000 0.859 110 N CB 0.097 38.585 38.487 0.001 0.000 1.403 110 N HN 0.267 nan 8.380 nan 0.000 0.501 111 Y N 1.342 121.571 120.300 -0.119 0.000 2.070 111 Y HA -0.232 4.329 4.550 0.018 0.000 0.279 111 Y C 2.348 178.192 175.900 -0.093 0.000 1.134 111 Y CA 2.703 60.714 58.100 -0.148 0.000 1.113 111 Y CB 0.102 38.455 38.460 -0.179 0.000 0.981 111 Y HN 0.330 nan 8.280 nan 0.000 0.487 112 E N 0.617 120.883 120.200 0.110 0.000 2.021 112 E HA -0.276 4.076 4.350 0.004 0.000 0.200 112 E C 2.138 178.713 176.600 -0.042 0.000 1.015 112 E CA 2.265 58.691 56.400 0.043 0.000 0.824 112 E CB -0.981 28.758 29.700 0.065 0.000 0.762 112 E HN 0.443 nan 8.360 nan 0.000 0.454 113 A N -0.318 122.487 122.820 -0.024 0.000 1.969 113 A HA 0.073 4.395 4.320 0.004 0.000 0.218 113 A C 2.372 179.932 177.584 -0.040 0.000 1.169 113 A CA 1.638 53.660 52.037 -0.024 0.000 0.635 113 A CB -0.936 18.061 19.000 -0.006 0.000 0.810 113 A HN 0.445 nan 8.150 nan 0.000 0.445 114 G N -1.035 107.725 108.800 -0.066 0.000 2.838 114 G HA2 -0.005 3.957 3.960 0.004 0.000 0.210 114 G HA3 -0.005 3.957 3.960 0.004 0.000 0.210 114 G C 1.404 176.258 174.900 -0.075 0.000 1.153 114 G CA 0.685 45.755 45.100 -0.049 0.000 0.778 114 G HN 0.521 nan 8.290 nan 0.000 0.539 115 K N 0.713 120.982 120.400 -0.219 0.000 2.044 115 K HA -0.176 4.147 4.320 0.004 0.000 0.210 115 K C 1.838 178.398 176.600 -0.067 0.000 1.049 115 K CA 1.853 57.977 56.287 -0.272 0.000 0.927 115 K CB -0.063 32.121 32.500 -0.526 0.000 0.713 115 K HN 0.097 nan 8.250 nan 0.000 0.443 116 D N 0.904 121.274 120.400 -0.050 0.000 2.092 116 D HA -0.161 4.482 4.640 0.004 0.000 0.193 116 D C 1.649 177.970 176.300 0.034 0.000 0.994 116 D CA 1.301 55.301 54.000 -0.001 0.000 0.828 116 D CB -0.458 40.338 40.800 -0.008 0.000 0.963 116 D HN 0.263 nan 8.370 nan 0.000 0.450 117 D N -0.683 119.739 120.400 0.037 0.000 2.144 117 D HA -0.159 4.484 4.640 0.004 0.000 0.199 117 D C 1.928 178.271 176.300 0.070 0.000 0.984 117 D CA 0.589 54.616 54.000 0.044 0.000 0.834 117 D CB -0.416 40.407 40.800 0.039 0.000 0.955 117 D HN 0.284 nan 8.370 nan 0.000 0.465 118 Y N 1.365 121.656 120.300 -0.015 0.000 2.114 118 Y HA -0.225 4.325 4.550 0.001 0.000 0.284 118 Y C 2.290 178.216 175.900 0.044 0.000 1.143 118 Y CA 1.241 59.349 58.100 0.014 0.000 1.135 118 Y CB -0.323 38.130 38.460 -0.012 0.000 0.980 118 Y HN -0.209 nan 8.280 nan 0.000 0.499 119 V N 0.988 121.054 119.914 0.253 0.000 2.490 119 V HA -0.308 3.814 4.120 0.004 0.000 0.250 119 V C 2.369 178.512 176.094 0.083 0.000 1.061 119 V CA 2.272 64.683 62.300 0.185 0.000 1.064 119 V CB -0.683 31.227 31.823 0.145 0.000 0.670 119 V HN 0.363 nan 8.190 nan 0.000 0.461 120 K N 0.463 120.893 120.400 0.049 0.000 2.148 120 K HA -0.101 4.221 4.320 0.004 0.000 0.204 120 K C 1.990 178.589 176.600 -0.000 0.000 1.050 120 K CA 1.449 57.750 56.287 0.024 0.000 0.942 120 K CB -0.183 32.327 32.500 0.017 0.000 0.724 120 K HN 0.450 nan 8.250 nan 0.000 0.446 121 A N 1.166 123.960 122.820 -0.043 0.000 2.169 121 A HA 0.041 4.364 4.320 0.004 0.000 0.212 121 A C 1.916 179.435 177.584 -0.107 0.000 1.153 121 A CA 0.124 52.110 52.037 -0.085 0.000 0.756 121 A CB -0.281 18.639 19.000 -0.134 0.000 0.813 121 A HN 0.324 nan 8.150 nan 0.000 0.471 122 L N -0.043 121.122 121.223 -0.097 0.000 1.990 122 L HA -0.172 4.170 4.340 0.004 0.000 0.213 122 L C -0.466 176.422 176.870 0.029 0.000 1.072 122 L CA 2.229 57.038 54.840 -0.051 0.000 0.755 122 L CB -1.228 40.882 42.059 0.085 0.000 0.889 122 L HN 0.234 nan 8.230 nan 0.000 0.432 123 P HA -0.183 nan 4.420 nan 0.000 0.216 123 P C 1.400 178.823 177.300 0.205 0.000 1.157 123 P CA 1.914 65.186 63.100 0.286 0.000 0.880 123 P CB -0.272 31.545 31.700 0.195 0.000 0.791 124 G N -0.737 108.107 108.800 0.074 0.000 2.448 124 G HA2 -0.231 3.732 3.960 0.004 0.000 0.219 124 G HA3 -0.231 3.732 3.960 0.004 0.000 0.219 124 G C 1.500 176.370 174.900 -0.049 0.000 1.127 124 G CA 0.511 45.621 45.100 0.017 0.000 0.766 124 G HN 0.250 nan 8.290 nan 0.000 0.552 125 Q N -0.296 119.462 119.800 -0.070 0.000 2.269 125 Q HA 0.203 4.546 4.340 0.004 0.000 0.201 125 Q C 2.551 178.489 176.000 -0.103 0.000 0.946 125 Q CA 0.421 56.166 55.803 -0.097 0.000 0.877 125 Q CB 0.046 28.717 28.738 -0.112 0.000 0.963 125 Q HN 0.504 nan 8.270 nan 0.000 0.472 126 L N -0.157 120.960 121.223 -0.177 0.000 2.354 126 L HA 0.022 4.365 4.340 0.004 0.000 0.212 126 L C 2.210 178.769 176.870 -0.519 0.000 1.091 126 L CA 0.277 54.922 54.840 -0.326 0.000 0.828 126 L CB -0.139 41.536 42.059 -0.640 0.000 0.973 126 L HN 0.064 nan 8.230 nan 0.000 0.461 127 K N 0.569 120.739 120.400 -0.383 0.000 2.089 127 K HA -0.207 4.116 4.320 0.004 0.000 0.210 127 K C -0.463 176.000 176.600 -0.229 0.000 1.048 127 K CA 1.787 57.976 56.287 -0.164 0.000 0.926 127 K CB -0.941 31.596 32.500 0.061 0.000 0.714 127 K HN 0.226 nan 8.250 nan 0.000 0.448 128 P HA -0.156 nan 4.420 nan 0.000 0.216 128 P C 0.818 177.798 177.300 -0.534 0.000 1.150 128 P CA 1.299 64.103 63.100 -0.493 0.000 0.837 128 P CB 0.010 31.277 31.700 -0.722 0.000 0.786 129 F N -0.550 119.263 119.950 -0.229 0.000 2.259 129 F HA -0.061 4.467 4.527 0.001 0.000 0.298 129 F C 2.407 178.054 175.800 -0.255 0.000 1.088 129 F CA 0.960 58.807 58.000 -0.255 0.000 1.358 129 F CB -1.134 37.689 39.000 -0.295 0.000 1.040 129 F HN -0.055 nan 8.300 nan 0.000 0.505 130 E N 0.377 120.510 120.200 -0.110 0.000 2.072 130 E HA -0.136 4.216 4.350 0.004 0.000 0.191 130 E C 2.064 178.639 176.600 -0.042 0.000 0.985 130 E CA 1.946 58.315 56.400 -0.051 0.000 0.801 130 E CB -0.473 29.276 29.700 0.081 0.000 0.750 130 E HN 0.206 nan 8.360 nan 0.000 0.452 131 T N 0.966 115.480 114.554 -0.066 0.000 2.708 131 T HA -0.124 4.229 4.350 0.004 0.000 0.266 131 T C 1.820 176.474 174.700 -0.075 0.000 1.037 131 T CA 1.389 63.451 62.100 -0.064 0.000 1.146 131 T CB -0.311 68.506 68.868 -0.086 0.000 0.865 131 T HN 0.120 nan 8.240 nan 0.000 0.435 132 L N 0.190 121.351 121.223 -0.103 0.000 2.012 132 L HA -0.114 4.229 4.340 0.004 0.000 0.210 132 L C 2.455 179.278 176.870 -0.078 0.000 1.073 132 L CA 0.834 55.622 54.840 -0.088 0.000 0.748 132 L CB -0.545 41.462 42.059 -0.087 0.000 0.891 132 L HN 0.208 nan 8.230 nan 0.000 0.431 133 L N -0.069 121.094 121.223 -0.100 0.000 2.046 133 L HA -0.214 4.129 4.340 0.004 0.000 0.208 133 L C 2.931 179.766 176.870 -0.060 0.000 1.077 133 L CA 2.218 56.994 54.840 -0.108 0.000 0.747 133 L CB -0.983 40.984 42.059 -0.153 0.000 0.896 133 L HN 0.422 nan 8.230 nan 0.000 0.432 134 S N -1.571 114.103 115.700 -0.044 0.000 2.442 134 S HA -0.220 4.252 4.470 0.004 0.000 0.236 134 S C 1.664 176.248 174.600 -0.026 0.000 1.007 134 S CA 0.999 59.183 58.200 -0.026 0.000 0.965 134 S CB -0.422 62.769 63.200 -0.015 0.000 0.773 134 S HN 0.627 nan 8.310 nan 0.000 0.504 135 Q N 0.723 120.504 119.800 -0.032 0.000 2.360 135 Q HA 0.287 4.630 4.340 0.004 0.000 0.202 135 Q C -0.191 175.796 176.000 -0.021 0.000 0.915 135 Q CA -0.057 55.730 55.803 -0.027 0.000 0.943 135 Q CB 0.063 28.783 28.738 -0.031 0.000 1.064 135 Q HN 0.538 nan 8.270 nan 0.000 0.511 136 N N 0.785 119.471 118.700 -0.023 0.000 2.626 136 N HA 0.069 4.812 4.740 0.004 0.000 0.249 136 N C -1.163 174.338 175.510 -0.014 0.000 1.021 136 N CA -0.152 52.890 53.050 -0.013 0.000 0.886 136 N CB 0.388 38.870 38.487 -0.008 0.000 1.149 136 N HN -0.015 nan 8.380 nan 0.000 0.517 137 Q N 2.151 121.945 119.800 -0.010 0.000 2.453 137 Q HA -0.203 4.140 4.340 0.004 0.000 0.294 137 Q C 0.705 176.692 176.000 -0.021 0.000 1.295 137 Q CA 0.860 56.655 55.803 -0.013 0.000 0.853 137 Q CB -1.759 26.971 28.738 -0.013 0.000 1.193 137 Q HN 0.997 nan 8.270 nan 0.000 0.461 138 G N -1.486 107.303 108.800 -0.019 0.000 2.233 138 G HA2 -0.186 3.776 3.960 0.004 0.000 0.270 138 G HA3 -0.186 3.776 3.960 0.004 0.000 0.270 138 G C 0.789 175.675 174.900 -0.023 0.000 1.011 138 G CA 0.824 45.912 45.100 -0.019 0.000 0.762 138 G HN 1.649 nan 8.290 nan 0.000 0.511 139 G N -1.063 107.718 108.800 -0.032 0.000 2.153 139 G HA2 -0.317 3.645 3.960 0.004 0.000 0.252 139 G HA3 -0.317 3.645 3.960 0.004 0.000 0.252 139 G C 1.134 176.013 174.900 -0.035 0.000 0.994 139 G CA 1.322 46.399 45.100 -0.038 0.000 0.698 139 G HN 0.807 nan 8.290 nan 0.000 0.521 140 K N -0.082 120.287 120.400 -0.053 0.000 2.365 140 K HA 0.049 4.372 4.320 0.004 0.000 0.197 140 K C 2.226 178.727 176.600 -0.165 0.000 1.042 140 K CA 1.664 57.903 56.287 -0.079 0.000 0.987 140 K CB 0.017 32.479 32.500 -0.062 0.000 0.779 140 K HN 0.719 nan 8.250 nan 0.000 0.484 141 T N -1.834 112.598 114.554 -0.203 0.000 2.818 141 T HA 0.302 4.654 4.350 0.004 0.000 0.177 141 T C 0.559 174.838 174.700 -0.701 0.000 0.760 141 T CA -0.306 61.508 62.100 -0.477 0.000 1.490 141 T CB -0.137 68.584 68.868 -0.246 0.000 2.555 141 T HN -0.113 nan 8.240 nan 0.000 0.410 142 F N -0.766 119.220 119.950 0.061 0.000 2.661 142 F HA 0.655 5.185 4.527 0.004 0.000 0.347 142 F C 1.208 177.036 175.800 0.046 0.000 1.086 142 F CA -1.492 56.571 58.000 0.104 0.000 1.016 142 F CB 0.703 39.711 39.000 0.014 0.000 1.368 142 F HN 0.147 nan 8.300 nan 0.000 0.505 143 I N 0.418 121.128 120.570 0.234 0.000 2.394 143 I HA 0.009 4.181 4.170 0.004 0.000 0.251 143 I C 0.007 176.129 176.117 0.008 0.000 1.136 143 I CA 1.355 62.653 61.300 -0.003 0.000 1.425 143 I CB 0.024 37.985 38.000 -0.066 0.000 1.079 143 I HN 0.093 nan 8.210 nan 0.000 0.425 144 V N 0.788 120.729 119.914 0.045 0.000 2.623 144 V HA 0.701 4.824 4.120 0.004 0.000 0.304 144 V C 0.312 176.443 176.094 0.062 0.000 1.054 144 V CA -0.337 61.976 62.300 0.022 0.000 0.882 144 V CB 0.639 32.447 31.823 -0.024 0.000 1.002 144 V HN 0.594 nan 8.190 nan 0.000 0.424 145 G N 4.804 113.641 108.800 0.062 0.000 2.645 145 G HA2 -0.198 3.764 3.960 0.004 0.000 0.246 145 G HA3 -0.198 3.764 3.960 0.004 0.000 0.246 145 G C 0.111 175.101 174.900 0.151 0.000 1.322 145 G CA 0.448 45.595 45.100 0.078 0.000 0.898 145 G HN 1.129 nan 8.290 nan 0.000 0.573 146 D N -0.052 120.440 120.400 0.153 0.000 2.402 146 D HA 0.204 4.846 4.640 0.004 0.000 0.216 146 D C 0.886 177.383 176.300 0.330 0.000 1.128 146 D CA 0.832 54.978 54.000 0.243 0.000 0.833 146 D CB -0.042 40.839 40.800 0.135 0.000 0.971 146 D HN 1.012 nan 8.370 nan 0.000 0.503 147 Q N -0.397 119.479 119.800 0.128 0.000 2.397 147 Q HA 0.461 4.803 4.340 0.004 0.000 0.275 147 Q C -0.544 175.033 176.000 -0.704 0.000 1.090 147 Q CA -1.110 54.567 55.803 -0.210 0.000 0.809 147 Q CB 2.162 30.837 28.738 -0.106 0.000 1.362 147 Q HN 0.082 nan 8.270 nan 0.000 0.431 148 I N 2.275 122.065 120.570 -1.299 0.000 2.754 148 I HA 0.121 4.293 4.170 0.004 0.000 0.285 148 I C -0.337 175.496 176.117 -0.473 0.000 1.166 148 I CA 0.497 61.083 61.300 -1.190 0.000 1.417 148 I CB 0.742 38.118 38.000 -1.039 0.000 1.382 148 I HN 0.962 nan 8.210 nan 0.000 0.588 149 S N 5.016 120.498 115.700 -0.363 0.000 2.667 149 S HA 0.352 4.825 4.470 0.004 0.000 0.292 149 S C 0.548 175.061 174.600 -0.146 0.000 1.126 149 S CA -0.656 57.411 58.200 -0.221 0.000 0.881 149 S CB 1.142 64.152 63.200 -0.317 0.000 1.132 149 S HN 0.651 nan 8.310 nan 0.000 0.492 150 F N 0.298 120.198 119.950 -0.084 0.000 2.202 150 F HA 0.169 4.698 4.527 0.004 0.000 0.301 150 F C 2.250 178.035 175.800 -0.026 0.000 1.082 150 F CA 0.886 58.880 58.000 -0.010 0.000 1.313 150 F CB -1.132 37.757 39.000 -0.185 0.000 1.024 150 F HN 0.648 nan 8.300 nan 0.000 0.495 151 A N 0.709 123.015 122.820 -0.856 0.000 1.972 151 A HA -0.179 4.144 4.320 0.004 0.000 0.219 151 A C 2.030 179.475 177.584 -0.231 0.000 1.169 151 A CA 1.845 53.559 52.037 -0.539 0.000 0.635 151 A CB -1.000 17.623 19.000 -0.628 0.000 0.810 151 A HN 0.519 nan 8.150 nan 0.000 0.446 152 D N -1.194 119.068 120.400 -0.231 0.000 2.117 152 D HA -0.158 4.485 4.640 0.004 0.000 0.197 152 D C 1.644 177.826 176.300 -0.197 0.000 0.987 152 D CA 1.508 55.414 54.000 -0.158 0.000 0.829 152 D CB -0.247 40.374 40.800 -0.298 0.000 0.961 152 D HN 0.627 nan 8.370 nan 0.000 0.460 153 Y N 1.044 121.303 120.300 -0.068 0.000 2.242 153 Y HA -0.127 4.425 4.550 0.004 0.000 0.291 153 Y C 2.290 178.157 175.900 -0.055 0.000 1.137 153 Y CA 0.733 58.792 58.100 -0.068 0.000 1.181 153 Y CB -0.531 37.874 38.460 -0.092 0.000 0.989 153 Y HN -0.063 nan 8.280 nan 0.000 0.527 154 N N 0.487 119.240 118.700 0.089 0.000 2.106 154 N HA -0.147 4.595 4.740 0.004 0.000 0.188 154 N C 1.820 177.301 175.510 -0.048 0.000 1.029 154 N CA 0.975 54.040 53.050 0.025 0.000 0.848 154 N CB -0.474 38.031 38.487 0.030 0.000 1.007 154 N HN 0.302 nan 8.380 nan 0.000 0.423 155 L N 0.413 121.575 121.223 -0.101 0.000 2.046 155 L HA -0.018 4.325 4.340 0.004 0.000 0.208 155 L C 2.107 178.924 176.870 -0.089 0.000 1.077 155 L CA 1.295 56.010 54.840 -0.207 0.000 0.747 155 L CB -1.057 40.860 42.059 -0.236 0.000 0.896 155 L HN 0.238 nan 8.230 nan 0.000 0.432 156 L N -0.035 121.192 121.223 0.007 0.000 2.012 156 L HA -0.256 4.086 4.340 0.004 0.000 0.210 156 L C 2.195 179.075 176.870 0.015 0.000 1.073 156 L CA 2.413 57.260 54.840 0.011 0.000 0.748 156 L CB -1.078 40.947 42.059 -0.056 0.000 0.891 156 L HN 0.537 nan 8.230 nan 0.000 0.431 157 D N -1.137 119.281 120.400 0.030 0.000 2.104 157 D HA -0.252 4.390 4.640 0.004 0.000 0.194 157 D C 2.178 178.480 176.300 0.004 0.000 0.994 157 D CA 1.521 55.551 54.000 0.050 0.000 0.830 157 D CB -0.192 40.647 40.800 0.066 0.000 0.959 157 D HN 0.308 nan 8.370 nan 0.000 0.452 158 L N 0.139 121.338 121.223 -0.039 0.000 2.012 158 L HA -0.123 4.219 4.340 0.004 0.000 0.210 158 L C 2.173 179.067 176.870 0.041 0.000 1.073 158 L CA 1.561 56.375 54.840 -0.042 0.000 0.748 158 L CB -0.470 41.496 42.059 -0.156 0.000 0.891 158 L HN 0.212 nan 8.230 nan 0.000 0.431 159 L N -1.570 119.637 121.223 -0.027 0.000 2.056 159 L HA -0.229 4.114 4.340 0.004 0.000 0.207 159 L C 2.508 179.426 176.870 0.079 0.000 1.078 159 L CA 1.184 56.033 54.840 0.015 0.000 0.749 159 L CB -0.636 41.427 42.059 0.007 0.000 0.901 159 L HN 0.297 nan 8.230 nan 0.000 0.433 160 L N 0.326 121.586 121.223 0.062 0.000 1.989 160 L HA -0.237 4.105 4.340 0.004 0.000 0.211 160 L C 2.618 179.527 176.870 0.065 0.000 1.071 160 L CA 1.673 56.559 54.840 0.077 0.000 0.749 160 L CB -0.606 41.513 42.059 0.099 0.000 0.890 160 L HN 0.350 nan 8.230 nan 0.000 0.431 161 I N -3.209 117.364 120.570 0.006 0.000 2.454 161 I HA -0.256 3.916 4.170 0.004 0.000 0.254 161 I C 2.141 178.192 176.117 -0.109 0.000 1.156 161 I CA 1.527 62.768 61.300 -0.097 0.000 1.433 161 I CB -0.678 37.121 38.000 -0.334 0.000 1.082 161 I HN 0.227 nan 8.210 nan 0.000 0.432 162 H N 1.096 120.143 119.070 -0.037 0.000 2.470 162 H HA 0.045 4.602 4.556 0.000 0.000 0.289 162 H C 2.104 177.490 175.328 0.097 0.000 1.033 162 H CA 1.107 57.194 56.048 0.064 0.000 1.331 162 H CB 0.101 29.902 29.762 0.066 0.000 1.414 162 H HN 0.318 nan 8.280 nan 0.000 0.545 163 E N 0.182 120.481 120.200 0.165 0.000 2.204 163 E HA -0.089 4.263 4.350 0.004 0.000 0.194 163 E C 2.184 178.847 176.600 0.105 0.000 0.989 163 E CA 0.478 56.956 56.400 0.131 0.000 0.824 163 E CB 0.091 29.855 29.700 0.107 0.000 0.756 163 E HN 0.294 nan 8.360 nan 0.000 0.477 164 V N 1.076 121.043 119.914 0.089 0.000 2.407 164 V HA -0.198 3.925 4.120 0.004 0.000 0.245 164 V C 2.410 178.558 176.094 0.090 0.000 1.041 164 V CA 1.078 63.423 62.300 0.077 0.000 1.040 164 V CB -0.387 31.473 31.823 0.062 0.000 0.671 164 V HN 0.170 nan 8.190 nan 0.000 0.455 165 L N 0.636 121.921 121.223 0.104 0.000 2.027 165 L HA 0.134 4.476 4.340 0.004 0.000 0.206 165 L C 1.261 178.202 176.870 0.119 0.000 1.074 165 L CA 2.163 57.074 54.840 0.118 0.000 0.745 165 L CB -0.345 41.780 42.059 0.111 0.000 0.898 165 L HN 0.240 nan 8.230 nan 0.000 0.433 166 A N -0.476 122.430 122.820 0.144 0.000 2.893 166 A HA 0.595 4.918 4.320 0.004 0.000 0.333 166 A C -2.542 175.118 177.584 0.127 0.000 1.152 166 A CA -1.232 50.889 52.037 0.140 0.000 0.782 166 A CB -0.192 18.919 19.000 0.185 0.000 1.108 166 A HN 0.085 nan 8.150 nan 0.000 0.469 167 P HA 0.212 nan 4.420 nan 0.000 0.261 167 P C 1.216 178.566 177.300 0.084 0.000 1.173 167 P CA 2.347 65.498 63.100 0.085 0.000 0.760 167 P CB 0.683 32.422 31.700 0.066 0.000 0.783 168 G N 2.521 111.373 108.800 0.087 0.000 2.176 168 G HA2 -0.368 3.594 3.960 0.004 0.000 0.253 168 G HA3 -0.368 3.594 3.960 0.004 0.000 0.253 168 G C 1.150 176.113 174.900 0.105 0.000 0.979 168 G CA 0.183 45.331 45.100 0.081 0.000 0.641 168 G HN 0.695 nan 8.290 nan 0.000 0.530 169 C N -1.127 118.257 119.300 0.141 0.000 2.419 169 C HA 0.319 4.782 4.460 0.004 0.000 0.283 169 C C 2.292 177.442 174.990 0.267 0.000 1.373 169 C CA 1.135 60.268 59.018 0.191 0.000 1.781 169 C CB -0.971 26.899 27.740 0.217 0.000 1.886 169 C HN 0.295 nan 8.230 nan 0.000 0.520 170 L N 1.270 122.629 121.223 0.226 0.000 2.591 170 L HA 0.158 4.501 4.340 0.004 0.000 0.228 170 L C 1.792 178.780 176.870 0.196 0.000 1.133 170 L CA 1.190 56.201 54.840 0.285 0.000 0.880 170 L CB -0.872 41.302 42.059 0.192 0.000 1.033 170 L HN 0.243 nan 8.230 nan 0.000 0.450 171 D N 0.150 120.611 120.400 0.102 0.000 2.178 171 D HA -0.086 4.557 4.640 0.004 0.000 0.201 171 D C 2.071 178.331 176.300 -0.067 0.000 0.980 171 D CA 1.267 55.282 54.000 0.024 0.000 0.842 171 D CB 0.199 41.005 40.800 0.011 0.000 0.948 171 D HN 0.292 nan 8.370 nan 0.000 0.472 172 A N -0.548 122.160 122.820 -0.187 0.000 2.238 172 A HA 0.080 4.403 4.320 0.004 0.000 0.208 172 A C -0.005 177.070 177.584 -0.848 0.000 1.177 172 A CA 0.121 51.832 52.037 -0.543 0.000 0.804 172 A CB -0.268 18.279 19.000 -0.755 0.000 0.823 172 A HN 0.073 nan 8.150 nan 0.000 0.482 173 F N -0.397 119.559 119.950 0.011 0.000 2.810 173 F HA 0.323 4.849 4.527 -0.002 0.000 0.373 173 F C -1.794 174.013 175.800 0.011 0.000 1.174 173 F CA -2.248 55.756 58.000 0.007 0.000 1.141 173 F CB 1.553 40.560 39.000 0.011 0.000 1.420 173 F HN -0.045 nan 8.300 nan 0.000 0.518 174 P HA -0.191 nan 4.420 nan 0.000 0.215 174 P C 1.674 179.026 177.300 0.086 0.000 1.153 174 P CA 1.226 64.372 63.100 0.076 0.000 0.853 174 P CB 0.710 32.431 31.700 0.035 0.000 0.788 175 L N -0.837 120.439 121.223 0.089 0.000 2.027 175 L HA -0.084 4.259 4.340 0.004 0.000 0.206 175 L C 2.872 179.789 176.870 0.080 0.000 1.074 175 L CA 1.529 56.406 54.840 0.060 0.000 0.745 175 L CB -1.882 40.191 42.059 0.023 0.000 0.898 175 L HN -0.106 nan 8.230 nan 0.000 0.433 176 L N -1.643 119.631 121.223 0.086 0.000 2.046 176 L HA -0.225 4.117 4.340 0.004 0.000 0.208 176 L C 2.719 179.690 176.870 0.168 0.000 1.077 176 L CA 1.388 56.278 54.840 0.083 0.000 0.747 176 L CB -0.596 41.481 42.059 0.029 0.000 0.896 176 L HN 0.292 nan 8.230 nan 0.000 0.432 177 S N -0.308 115.482 115.700 0.149 0.000 2.356 177 S HA -0.207 4.266 4.470 0.004 0.000 0.223 177 S C 2.112 176.771 174.600 0.098 0.000 1.032 177 S CA 1.388 59.661 58.200 0.121 0.000 1.005 177 S CB -0.116 63.148 63.200 0.105 0.000 0.867 177 S HN 0.446 nan 8.310 nan 0.000 0.449 178 A N -0.150 122.725 122.820 0.091 0.000 1.930 178 A HA -0.023 4.300 4.320 0.004 0.000 0.217 178 A C 2.001 179.628 177.584 0.072 0.000 1.175 178 A CA 1.576 53.649 52.037 0.061 0.000 0.627 178 A CB -1.097 17.930 19.000 0.045 0.000 0.815 178 A HN 0.779 nan 8.150 nan 0.000 0.443 179 Y N 0.650 120.928 120.300 -0.036 0.000 2.145 179 Y HA -0.196 4.356 4.550 0.004 0.000 0.286 179 Y C 2.269 178.139 175.900 -0.050 0.000 1.145 179 Y CA 2.036 60.099 58.100 -0.061 0.000 1.148 179 Y CB -0.369 38.057 38.460 -0.057 0.000 0.981 179 Y HN 0.064 nan 8.280 nan 0.000 0.507 180 V N 0.277 120.215 119.914 0.040 0.000 2.295 180 V HA -0.286 3.837 4.120 0.004 0.000 0.246 180 V C 2.643 178.687 176.094 -0.083 0.000 1.049 180 V CA 2.050 64.316 62.300 -0.055 0.000 1.024 180 V CB -1.602 30.247 31.823 0.044 0.000 0.648 180 V HN 0.638 nan 8.190 nan 0.000 0.447 181 G N -0.616 108.164 108.800 -0.033 0.000 2.440 181 G HA2 -0.303 3.659 3.960 0.004 0.000 0.218 181 G HA3 -0.303 3.659 3.960 0.004 0.000 0.218 181 G C 1.728 176.589 174.900 -0.065 0.000 1.154 181 G CA 1.017 46.097 45.100 -0.034 0.000 0.767 181 G HN 0.418 nan 8.290 nan 0.000 0.552 182 R N -0.084 120.361 120.500 -0.092 0.000 2.070 182 R HA 0.056 4.398 4.340 0.004 0.000 0.233 182 R C 2.623 178.836 176.300 -0.145 0.000 1.137 182 R CA 1.181 57.212 56.100 -0.116 0.000 0.945 182 R CB -0.415 29.800 30.300 -0.141 0.000 0.845 182 R HN 0.377 nan 8.270 nan 0.000 0.430 183 L N 0.258 121.334 121.223 -0.244 0.000 2.083 183 L HA -0.128 4.214 4.340 0.004 0.000 0.209 183 L C 2.408 179.204 176.870 -0.122 0.000 1.083 183 L CA 1.275 55.977 54.840 -0.229 0.000 0.752 183 L CB -0.351 41.453 42.059 -0.426 0.000 0.899 183 L HN 0.238 nan 8.230 nan 0.000 0.433 184 S N -0.039 115.594 115.700 -0.111 0.000 2.447 184 S HA -0.074 4.399 4.470 0.004 0.000 0.233 184 S C 1.999 176.580 174.600 -0.032 0.000 1.006 184 S CA 0.990 59.156 58.200 -0.058 0.000 0.957 184 S CB -0.094 63.076 63.200 -0.049 0.000 0.773 184 S HN 0.488 nan 8.310 nan 0.000 0.507 185 A N 1.262 124.060 122.820 -0.037 0.000 2.123 185 A HA 0.138 4.460 4.320 0.004 0.000 0.214 185 A C 0.964 178.546 177.584 -0.003 0.000 1.152 185 A CA -0.016 52.010 52.037 -0.018 0.000 0.728 185 A CB -0.125 18.861 19.000 -0.024 0.000 0.814 185 A HN 0.353 nan 8.150 nan 0.000 0.464 186 R N 0.538 121.038 120.500 0.000 0.000 2.486 186 R HA 0.083 4.425 4.340 0.004 0.000 0.303 186 R C -1.764 174.558 176.300 0.036 0.000 0.958 186 R CA -0.938 55.177 56.100 0.026 0.000 1.077 186 R CB -0.012 30.314 30.300 0.043 0.000 0.921 186 R HN 0.179 nan 8.270 nan 0.000 0.406 187 P HA -0.310 nan 4.420 nan 0.000 0.216 187 P C 0.495 177.829 177.300 0.056 0.000 1.167 187 P CA 1.680 64.804 63.100 0.041 0.000 0.933 187 P CB 0.191 31.914 31.700 0.038 0.000 0.793 188 K N -1.431 119.008 120.400 0.065 0.000 2.057 188 K HA -0.142 4.180 4.320 0.004 0.000 0.207 188 K C 2.035 178.704 176.600 0.115 0.000 1.049 188 K CA 1.073 57.410 56.287 0.084 0.000 0.931 188 K CB -0.871 31.672 32.500 0.072 0.000 0.714 188 K HN 0.038 nan 8.250 nan 0.000 0.440 189 L N 2.005 123.288 121.223 0.101 0.000 2.056 189 L HA -0.149 4.194 4.340 0.004 0.000 0.207 189 L C 2.210 179.145 176.870 0.107 0.000 1.078 189 L CA 1.793 56.707 54.840 0.123 0.000 0.749 189 L CB -0.449 41.671 42.059 0.101 0.000 0.901 189 L HN 0.035 nan 8.230 nan 0.000 0.433 190 K N -0.657 119.779 120.400 0.060 0.000 2.032 190 K HA -0.196 4.126 4.320 0.004 0.000 0.209 190 K C 1.972 178.593 176.600 0.035 0.000 1.048 190 K CA 1.532 57.835 56.287 0.027 0.000 0.927 190 K CB -0.252 32.260 32.500 0.021 0.000 0.712 190 K HN 0.418 nan 8.250 nan 0.000 0.441 191 A N 0.702 123.563 122.820 0.068 0.000 1.902 191 A HA -0.169 4.153 4.320 0.004 0.000 0.217 191 A C 2.013 179.653 177.584 0.093 0.000 1.181 191 A CA 1.437 53.517 52.037 0.072 0.000 0.623 191 A CB -0.827 18.224 19.000 0.086 0.000 0.818 191 A HN 0.543 nan 8.150 nan 0.000 0.443 192 F N 0.604 120.554 119.950 -0.001 0.000 2.102 192 F HA -0.101 4.429 4.527 0.004 0.000 0.298 192 F C 1.848 177.604 175.800 -0.073 0.000 1.105 192 F CA 1.647 59.652 58.000 0.008 0.000 1.239 192 F CB -0.290 38.734 39.000 0.039 0.000 0.991 192 F HN 0.126 nan 8.300 nan 0.000 0.474 193 L N -0.172 120.898 121.223 -0.255 0.000 2.191 193 L HA -0.144 4.199 4.340 0.004 0.000 0.212 193 L C 2.509 179.242 176.870 -0.228 0.000 1.103 193 L CA 1.019 55.520 54.840 -0.565 0.000 0.769 193 L CB -0.957 40.870 42.059 -0.386 0.000 0.908 193 L HN 0.274 nan 8.230 nan 0.000 0.438 194 A N -0.641 122.114 122.820 -0.107 0.000 2.178 194 A HA 0.042 4.365 4.320 0.004 0.000 0.211 194 A C 1.357 178.926 177.584 -0.024 0.000 1.157 194 A CA 0.383 52.403 52.037 -0.028 0.000 0.780 194 A CB -0.206 18.788 19.000 -0.010 0.000 0.828 194 A HN 0.404 nan 8.150 nan 0.000 0.476 195 S N -0.222 115.436 115.700 -0.070 0.000 2.576 195 S HA 0.310 4.783 4.470 0.004 0.000 0.276 195 S C -1.696 172.880 174.600 -0.041 0.000 1.339 195 S CA -0.807 57.361 58.200 -0.054 0.000 1.039 195 S CB 0.901 64.063 63.200 -0.063 0.000 0.902 195 S HN 0.043 nan 8.310 nan 0.000 0.516 196 P HA -0.158 nan 4.420 nan 0.000 0.216 196 P C 1.400 178.689 177.300 -0.019 0.000 1.150 196 P CA 1.408 64.500 63.100 -0.014 0.000 0.843 196 P CB 0.022 31.717 31.700 -0.008 0.000 0.787 197 E N -1.989 118.198 120.200 -0.021 0.000 2.130 197 E HA -0.259 4.093 4.350 0.004 0.000 0.196 197 E C 1.756 178.354 176.600 -0.003 0.000 0.998 197 E CA 1.165 57.570 56.400 0.008 0.000 0.806 197 E CB -0.323 29.401 29.700 0.040 0.000 0.738 197 E HN 0.283 nan 8.360 nan 0.000 0.459 198 Y N -0.559 119.578 120.300 -0.272 0.000 2.284 198 Y HA -0.008 4.544 4.550 0.004 0.000 0.293 198 Y C 2.031 177.851 175.900 -0.133 0.000 1.140 198 Y CA 0.857 58.783 58.100 -0.290 0.000 1.153 198 Y CB -0.203 37.880 38.460 -0.628 0.000 1.114 198 Y HN -0.150 nan 8.280 nan 0.000 0.521 199 V N 1.614 121.523 119.914 -0.007 0.000 2.392 199 V HA -0.314 3.808 4.120 0.004 0.000 0.249 199 V C 1.154 177.190 176.094 -0.097 0.000 1.059 199 V CA 2.196 64.469 62.300 -0.045 0.000 1.051 199 V CB -0.692 31.153 31.823 0.037 0.000 0.658 199 V HN 0.473 nan 8.190 nan 0.000 0.455 200 N N -0.070 118.587 118.700 -0.071 0.000 2.370 200 N HA 0.153 4.896 4.740 0.004 0.000 0.198 200 N C -0.161 175.312 175.510 -0.062 0.000 1.156 200 N CA 0.127 53.144 53.050 -0.054 0.000 0.839 200 N CB 0.330 38.800 38.487 -0.028 0.000 0.989 200 N HN 0.291 nan 8.380 nan 0.000 0.468 201 L N 2.323 123.483 121.223 -0.106 0.000 2.307 201 L HA 0.462 4.805 4.340 0.004 0.000 0.284 201 L C -2.105 174.698 176.870 -0.112 0.000 1.023 201 L CA -2.261 52.530 54.840 -0.082 0.000 0.810 201 L CB 1.537 43.556 42.059 -0.067 0.000 1.231 201 L HN -0.062 nan 8.230 nan 0.000 0.423 202 P HA 0.196 nan 4.420 nan 0.000 0.274 202 P C 1.048 178.319 177.300 -0.049 0.000 1.231 202 P CA -0.217 62.844 63.100 -0.065 0.000 0.790 202 P CB 1.208 32.880 31.700 -0.048 0.000 0.951 203 I N 0.200 120.743 120.570 -0.045 0.000 2.179 203 I HA -0.162 4.010 4.170 0.004 0.000 0.242 203 I C 1.217 177.379 176.117 0.074 0.000 1.088 203 I CA 1.524 62.827 61.300 0.005 0.000 1.357 203 I CB -0.360 37.657 38.000 0.028 0.000 1.051 203 I HN 0.396 nan 8.210 nan 0.000 0.409 204 N N -0.177 118.546 118.700 0.038 0.000 2.545 204 N HA 0.265 5.007 4.740 0.004 0.000 0.289 204 N C 0.618 176.156 175.510 0.046 0.000 1.279 204 N CA -0.043 53.049 53.050 0.071 0.000 0.824 204 N CB 1.275 39.705 38.487 -0.096 0.000 1.395 204 N HN 0.001 nan 8.380 nan 0.000 0.526 205 G N -0.306 108.582 108.800 0.147 0.000 2.777 205 G HA2 -0.132 3.830 3.960 0.004 0.000 0.211 205 G HA3 -0.132 3.830 3.960 0.004 0.000 0.211 205 G C 0.703 175.620 174.900 0.028 0.000 1.149 205 G CA 0.084 45.211 45.100 0.046 0.000 0.785 205 G HN 0.627 nan 8.290 nan 0.000 0.536 206 N N -0.198 118.517 118.700 0.025 0.000 2.235 206 N HA 0.200 4.942 4.740 0.004 0.000 0.209 206 N C 1.414 176.838 175.510 -0.144 0.000 1.122 206 N CA 0.231 53.247 53.050 -0.056 0.000 0.845 206 N CB 0.036 38.491 38.487 -0.054 0.000 1.004 206 N HN 0.292 nan 8.380 nan 0.000 0.499 207 G N 0.122 108.836 108.800 -0.142 0.000 2.184 207 G HA2 -0.326 3.637 3.960 0.004 0.000 0.264 207 G HA3 -0.326 3.637 3.960 0.004 0.000 0.264 207 G C -0.236 174.522 174.900 -0.238 0.000 0.975 207 G CA 0.513 45.519 45.100 -0.157 0.000 0.642 207 G HN 0.508 nan 8.290 nan 0.000 0.536 208 K N 0.312 120.506 120.400 -0.343 0.000 2.118 208 K HA 0.666 4.988 4.320 0.004 0.000 0.254 208 K C 0.478 176.856 176.600 -0.370 0.000 0.961 208 K CA -0.243 55.733 56.287 -0.519 0.000 0.876 208 K CB 1.195 33.198 32.500 -0.828 0.000 1.077 208 K HN 0.664 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.624 119.800 -0.293 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.764 55.803 -0.064 0.000 1.022 209 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481