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 2yxe_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLEEQKKAVI EKLIREGYIK SKRVIDALLK VPREEFLPEH LKEYAYVDTP DATA SEQUENCE LEIGYGQTIS AIHMVGMMCE LLDLKPGMKV LEIGTGCGYH AAVTAEIVGE DATA SEQUENCE DGLVVSIERI PELAEKAERT LRKLGYDNVI VIVGDGTLGY EPLAPYDRIY DATA SEQUENCE TTAAGPKIPE PLIRQLKDGG KLLMPVGRYL QRLVLAEKRG DEIIIKDCGP DATA SEQUENCE VAFVPLVGKE GFQ 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.328 176.300 0.046 0.000 2.045 2 D CA 0.000 54.018 54.000 0.031 0.000 0.868 2 D CB 0.000 40.811 40.800 0.018 0.000 0.688 3 L N 0.889 122.155 121.223 0.071 0.000 1.990 3 L HA -0.166 4.175 4.340 0.001 0.000 0.213 3 L C 2.486 179.363 176.870 0.011 0.000 1.072 3 L CA 2.236 57.160 54.840 0.140 0.000 0.755 3 L CB -1.302 40.869 42.059 0.187 0.000 0.889 3 L HN 0.715 nan 8.230 nan 0.000 0.432 4 E N -0.304 119.881 120.200 -0.026 0.000 2.110 4 E HA -0.199 4.152 4.350 0.001 0.000 0.193 4 E C 2.113 178.648 176.600 -0.108 0.000 0.988 4 E CA 1.392 57.734 56.400 -0.096 0.000 0.804 4 E CB -0.028 29.643 29.700 -0.048 0.000 0.745 4 E HN 0.521 nan 8.360 nan 0.000 0.458 5 E N -0.188 119.981 120.200 -0.053 0.000 2.072 5 E HA -0.182 4.168 4.350 0.001 0.000 0.191 5 E C 2.234 178.809 176.600 -0.042 0.000 0.985 5 E CA 0.989 57.366 56.400 -0.039 0.000 0.801 5 E CB -0.094 29.600 29.700 -0.012 0.000 0.750 5 E HN 0.410 nan 8.360 nan 0.000 0.452 6 Q N 0.853 120.643 119.800 -0.017 0.000 2.084 6 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 6 Q C 2.194 178.165 176.000 -0.048 0.000 0.978 6 Q CA 1.207 57.025 55.803 0.025 0.000 0.844 6 Q CB -0.141 28.670 28.738 0.123 0.000 0.898 6 Q HN 0.100 nan 8.270 nan 0.000 0.426 7 K N 1.433 121.659 120.400 -0.290 0.000 2.020 7 K HA -0.255 4.065 4.320 0.001 0.000 0.212 7 K C 2.096 178.534 176.600 -0.269 0.000 1.050 7 K CA 1.729 57.630 56.287 -0.644 0.000 0.929 7 K CB -0.052 31.763 32.500 -1.141 0.000 0.714 7 K HN -0.049 nan 8.250 nan 0.000 0.443 8 K N -0.082 120.206 120.400 -0.186 0.000 2.032 8 K HA -0.168 4.152 4.320 0.001 0.000 0.209 8 K C 2.024 178.595 176.600 -0.047 0.000 1.048 8 K CA 1.434 57.665 56.287 -0.094 0.000 0.927 8 K CB -0.274 32.185 32.500 -0.069 0.000 0.712 8 K HN 0.299 nan 8.250 nan 0.000 0.441 9 A N 0.534 123.334 122.820 -0.034 0.000 1.892 9 A HA -0.188 4.132 4.320 0.001 0.000 0.218 9 A C 2.265 179.856 177.584 0.012 0.000 1.188 9 A CA 2.035 54.070 52.037 -0.003 0.000 0.631 9 A CB -1.029 17.976 19.000 0.008 0.000 0.822 9 A HN 0.285 nan 8.150 nan 0.000 0.447 10 V N 0.110 120.035 119.914 0.018 0.000 2.427 10 V HA -0.167 3.953 4.120 0.001 0.000 0.248 10 V C 2.198 178.318 176.094 0.044 0.000 1.051 10 V CA 1.903 64.231 62.300 0.047 0.000 1.048 10 V CB -0.503 31.372 31.823 0.086 0.000 0.666 10 V HN 0.493 nan 8.190 nan 0.000 0.456 11 I N 1.216 121.798 120.570 0.019 0.000 2.202 11 I HA -0.185 3.986 4.170 0.001 0.000 0.242 11 I C 2.668 178.804 176.117 0.033 0.000 1.091 11 I CA 2.082 63.398 61.300 0.026 0.000 1.368 11 I CB -1.619 36.385 38.000 0.006 0.000 1.058 11 I HN 0.613 nan 8.210 nan 0.000 0.410 12 E N 1.420 121.633 120.200 0.021 0.000 2.110 12 E HA -0.273 4.077 4.350 0.001 0.000 0.193 12 E C 2.136 178.761 176.600 0.041 0.000 0.988 12 E CA 1.141 57.556 56.400 0.025 0.000 0.804 12 E CB -0.515 29.194 29.700 0.014 0.000 0.745 12 E HN 0.435 nan 8.360 nan 0.000 0.458 13 K N 1.399 121.829 120.400 0.049 0.000 2.020 13 K HA -0.169 4.151 4.320 0.001 0.000 0.212 13 K C 2.357 179.026 176.600 0.115 0.000 1.050 13 K CA 1.585 57.915 56.287 0.071 0.000 0.929 13 K CB -0.218 32.325 32.500 0.071 0.000 0.714 13 K HN 0.231 nan 8.250 nan 0.000 0.443 14 L N 0.832 122.132 121.223 0.128 0.000 2.042 14 L HA -0.220 4.120 4.340 0.001 0.000 0.210 14 L C 2.532 179.502 176.870 0.166 0.000 1.076 14 L CA 1.200 56.164 54.840 0.206 0.000 0.749 14 L CB -0.488 41.661 42.059 0.150 0.000 0.893 14 L HN 0.255 nan 8.230 nan 0.000 0.432 15 I N -0.465 120.162 120.570 0.095 0.000 2.113 15 I HA -0.293 3.878 4.170 0.001 0.000 0.238 15 I C 2.821 178.962 176.117 0.039 0.000 1.070 15 I CA 1.296 62.631 61.300 0.058 0.000 1.332 15 I CB -0.409 37.615 38.000 0.039 0.000 1.044 15 I HN 0.187 nan 8.210 nan 0.000 0.402 16 R N 0.806 121.329 120.500 0.037 0.000 2.103 16 R HA -0.207 4.133 4.340 0.001 0.000 0.242 16 R C 1.877 178.177 176.300 0.001 0.000 1.142 16 R CA 1.689 57.800 56.100 0.018 0.000 0.960 16 R CB -0.374 29.939 30.300 0.021 0.000 0.858 16 R HN 0.523 nan 8.270 nan 0.000 0.439 17 E N -0.976 119.231 120.200 0.011 0.000 2.489 17 E HA 0.059 4.409 4.350 0.001 0.000 0.193 17 E C 0.777 177.273 176.600 -0.174 0.000 1.057 17 E CA 0.374 56.733 56.400 -0.068 0.000 0.866 17 E CB 0.625 30.307 29.700 -0.030 0.000 0.916 17 E HN 0.568 nan 8.360 nan 0.000 0.500 18 G N 0.821 109.571 108.800 -0.084 0.000 2.141 18 G HA2 -0.321 3.640 3.960 0.001 0.000 0.242 18 G HA3 -0.321 3.640 3.960 0.001 0.000 0.242 18 G C 0.452 175.301 174.900 -0.086 0.000 0.982 18 G CA 0.269 45.314 45.100 -0.092 0.000 0.662 18 G HN 0.271 nan 8.290 nan 0.000 0.527 19 Y N 0.373 120.679 120.300 0.010 0.000 2.242 19 Y HA 0.251 4.801 4.550 0.000 0.000 0.291 19 Y C 2.017 177.933 175.900 0.026 0.000 1.137 19 Y CA 1.643 59.759 58.100 0.026 0.000 1.181 19 Y CB 0.122 38.612 38.460 0.049 0.000 0.989 19 Y HN 0.658 nan 8.280 nan 0.000 0.527 20 I N -1.896 118.775 120.570 0.169 0.000 2.730 20 I HA 0.408 4.578 4.170 0.001 0.000 0.298 20 I C 0.102 176.253 176.117 0.057 0.000 1.089 20 I CA -0.820 60.536 61.300 0.095 0.000 1.041 20 I CB 2.693 40.742 38.000 0.081 0.000 1.235 20 I HN 0.012 nan 8.210 nan 0.000 0.423 21 K N 1.807 122.229 120.400 0.037 0.000 2.598 21 K HA 0.274 4.594 4.320 0.001 0.000 0.214 21 K C -0.200 176.411 176.600 0.018 0.000 1.575 21 K CA -0.143 56.158 56.287 0.024 0.000 1.042 21 K CB 0.453 32.963 32.500 0.016 0.000 1.338 21 K HN 0.545 nan 8.250 nan 0.000 0.590 22 S N 2.460 118.170 115.700 0.017 0.000 2.549 22 S HA 0.089 4.559 4.470 0.001 0.000 0.279 22 S C 0.672 175.280 174.600 0.013 0.000 1.321 22 S CA -0.411 57.797 58.200 0.013 0.000 1.054 22 S CB 1.714 64.921 63.200 0.011 0.000 0.899 22 S HN 0.298 nan 8.310 nan 0.000 0.497 23 K N 3.294 123.702 120.400 0.012 0.000 2.044 23 K HA -0.180 4.140 4.320 0.001 0.000 0.210 23 K C 1.948 178.556 176.600 0.013 0.000 1.049 23 K CA 1.415 57.710 56.287 0.012 0.000 0.927 23 K CB -0.084 32.422 32.500 0.011 0.000 0.713 23 K HN 0.502 nan 8.250 nan 0.000 0.443 24 R N 0.159 120.666 120.500 0.012 0.000 2.096 24 R HA -0.106 4.234 4.340 0.001 0.000 0.235 24 R C 2.344 178.649 176.300 0.008 0.000 1.127 24 R CA 1.455 57.563 56.100 0.013 0.000 0.968 24 R CB -0.325 29.983 30.300 0.013 0.000 0.861 24 R HN 0.110 nan 8.270 nan 0.000 0.440 25 V N 1.503 121.419 119.914 0.004 0.000 2.244 25 V HA -0.236 3.884 4.120 0.001 0.000 0.244 25 V C 2.330 178.426 176.094 0.003 0.000 1.042 25 V CA 1.745 64.042 62.300 -0.005 0.000 1.006 25 V CB -0.449 31.372 31.823 -0.004 0.000 0.641 25 V HN 0.216 nan 8.190 nan 0.000 0.446 26 I N 0.555 121.133 120.570 0.014 0.000 2.113 26 I HA -0.341 3.830 4.170 0.001 0.000 0.242 26 I C 2.302 178.431 176.117 0.019 0.000 1.057 26 I CA 2.070 63.381 61.300 0.019 0.000 1.314 26 I CB -0.600 37.412 38.000 0.019 0.000 1.022 26 I HN 0.342 nan 8.210 nan 0.000 0.408 27 D N 0.695 121.105 120.400 0.018 0.000 2.144 27 D HA -0.108 4.532 4.640 0.001 0.000 0.200 27 D C 2.247 178.566 176.300 0.031 0.000 0.978 27 D CA 1.482 55.495 54.000 0.023 0.000 0.833 27 D CB -0.249 40.564 40.800 0.022 0.000 0.961 27 D HN 0.400 nan 8.370 nan 0.000 0.470 28 A N 0.756 123.591 122.820 0.024 0.000 1.877 28 A HA -0.118 4.203 4.320 0.001 0.000 0.216 28 A C 2.358 179.959 177.584 0.028 0.000 1.186 28 A CA 0.915 52.966 52.037 0.023 0.000 0.620 28 A CB -0.785 18.209 19.000 -0.009 0.000 0.822 28 A HN 0.205 nan 8.150 nan 0.000 0.443 29 L N -0.779 120.458 121.223 0.023 0.000 2.141 29 L HA -0.119 4.221 4.340 0.001 0.000 0.209 29 L C 2.413 179.340 176.870 0.095 0.000 1.094 29 L CA 0.712 55.591 54.840 0.065 0.000 0.763 29 L CB -0.423 41.670 42.059 0.057 0.000 0.908 29 L HN 0.357 nan 8.230 nan 0.000 0.437 30 L N -0.298 120.957 121.223 0.053 0.000 2.201 30 L HA -0.189 4.151 4.340 0.001 0.000 0.212 30 L C 2.593 179.498 176.870 0.058 0.000 1.105 30 L CA 1.179 56.038 54.840 0.031 0.000 0.775 30 L CB -0.297 41.770 42.059 0.013 0.000 0.913 30 L HN 0.230 nan 8.230 nan 0.000 0.440 31 K N -0.147 120.304 120.400 0.085 0.000 2.128 31 K HA 0.037 4.357 4.320 0.001 0.000 0.202 31 K C 0.604 177.314 176.600 0.183 0.000 1.050 31 K CA 0.153 56.506 56.287 0.110 0.000 0.966 31 K CB 0.353 32.914 32.500 0.100 0.000 0.759 31 K HN -0.059 nan 8.250 nan 0.000 0.454 32 V N 4.864 124.909 119.914 0.218 0.000 2.540 32 V HA 0.056 4.176 4.120 0.001 0.000 0.297 32 V C -2.244 174.104 176.094 0.423 0.000 1.024 32 V CA -1.041 61.456 62.300 0.329 0.000 1.105 32 V CB 0.759 32.698 31.823 0.193 0.000 0.938 32 V HN 0.337 nan 8.190 nan 0.000 0.482 33 P HA 0.233 nan 4.420 nan 0.000 0.266 33 P C 0.517 178.105 177.300 0.479 0.000 1.586 33 P CA -0.384 62.960 63.100 0.408 0.000 1.088 33 P CB 0.491 32.353 31.700 0.270 0.000 1.584 34 R N 4.242 124.976 120.500 0.390 0.000 2.117 34 R HA -0.186 4.154 4.340 0.001 0.000 0.243 34 R C 1.996 178.288 176.300 -0.013 0.000 1.143 34 R CA 1.776 57.866 56.100 -0.016 0.000 0.968 34 R CB -0.155 29.759 30.300 -0.644 0.000 0.863 34 R HN 0.353 nan 8.270 nan 0.000 0.444 35 E N 0.652 120.816 120.200 -0.060 0.000 2.160 35 E HA -0.236 4.114 4.350 0.001 0.000 0.195 35 E C 1.213 177.808 176.600 -0.010 0.000 0.991 35 E CA 1.249 57.605 56.400 -0.074 0.000 0.810 35 E CB -0.374 29.302 29.700 -0.039 0.000 0.742 35 E HN 0.428 nan 8.360 nan 0.000 0.466 36 E N 0.048 120.271 120.200 0.038 0.000 2.265 36 E HA -0.094 4.257 4.350 0.001 0.000 0.196 36 E C 1.611 178.063 176.600 -0.247 0.000 0.996 36 E CA 0.692 57.017 56.400 -0.126 0.000 0.832 36 E CB -0.329 29.241 29.700 -0.218 0.000 0.756 36 E HN 0.427 nan 8.360 nan 0.000 0.491 37 F N 0.011 119.959 119.950 -0.002 0.000 2.776 37 F HA 0.151 4.678 4.527 0.000 0.000 0.300 37 F C 1.102 176.877 175.800 -0.042 0.000 1.116 37 F CA 0.016 58.019 58.000 0.005 0.000 1.375 37 F CB 0.268 39.298 39.000 0.050 0.000 1.109 37 F HN -0.180 nan 8.300 nan 0.000 0.585 38 L N 1.067 122.317 121.223 0.046 0.000 2.360 38 L HA 0.393 4.733 4.340 0.001 0.000 0.271 38 L C -2.168 174.666 176.870 -0.060 0.000 1.057 38 L CA -2.273 52.545 54.840 -0.037 0.000 0.803 38 L CB 0.617 42.607 42.059 -0.115 0.000 1.207 38 L HN -0.282 nan 8.230 nan 0.000 0.445 39 P HA -0.000 nan 4.420 nan 0.000 0.269 39 P C 0.377 177.611 177.300 -0.111 0.000 1.209 39 P CA -0.170 62.894 63.100 -0.059 0.000 0.776 39 P CB 0.598 32.275 31.700 -0.037 0.000 0.876 40 E N 1.809 121.997 120.200 -0.020 0.000 2.108 40 E HA -0.272 4.078 4.350 0.001 0.000 0.203 40 E C 1.724 178.285 176.600 -0.064 0.000 1.022 40 E CA 1.771 58.153 56.400 -0.029 0.000 0.823 40 E CB -0.580 29.131 29.700 0.018 0.000 0.744 40 E HN 0.676 nan 8.360 nan 0.000 0.456 41 H N -0.647 118.387 119.070 -0.061 0.000 2.495 41 H HA 0.008 4.564 4.556 0.001 0.000 0.287 41 H C 2.024 177.281 175.328 -0.119 0.000 1.033 41 H CA 0.692 56.699 56.048 -0.069 0.000 1.307 41 H CB -0.396 29.358 29.762 -0.013 0.000 1.401 41 H HN 0.153 nan 8.280 nan 0.000 0.555 42 L N 0.502 121.391 121.223 -0.557 0.000 2.567 42 L HA 0.071 4.412 4.340 0.001 0.000 0.225 42 L C 2.329 178.970 176.870 -0.383 0.000 1.119 42 L CA 0.034 54.652 54.840 -0.369 0.000 0.871 42 L CB 0.025 41.917 42.059 -0.279 0.000 1.036 42 L HN 0.073 nan 8.230 nan 0.000 0.459 43 K N 1.032 121.236 120.400 -0.327 0.000 2.103 43 K HA -0.225 4.095 4.320 0.001 0.000 0.207 43 K C 1.810 178.230 176.600 -0.300 0.000 1.048 43 K CA 1.905 58.039 56.287 -0.254 0.000 0.930 43 K CB -0.165 32.235 32.500 -0.168 0.000 0.716 43 K HN 0.519 nan 8.250 nan 0.000 0.444 44 E N 0.308 120.243 120.200 -0.442 0.000 2.267 44 E HA -0.204 4.146 4.350 0.001 0.000 0.197 44 E C 0.615 177.031 176.600 -0.307 0.000 0.998 44 E CA 1.146 57.310 56.400 -0.394 0.000 0.830 44 E CB -0.369 29.061 29.700 -0.450 0.000 0.751 44 E HN 0.472 nan 8.360 nan 0.000 0.491 45 Y N 0.400 120.642 120.300 -0.096 0.000 2.537 45 Y HA 0.489 5.039 4.550 0.001 0.000 0.303 45 Y C 2.025 177.804 175.900 -0.203 0.000 1.176 45 Y CA -0.382 57.651 58.100 -0.113 0.000 1.273 45 Y CB -0.439 37.956 38.460 -0.107 0.000 1.110 45 Y HN 0.111 nan 8.280 nan 0.000 0.518 46 A N -0.390 122.298 122.820 -0.219 0.000 1.940 46 A HA -0.207 4.113 4.320 0.001 0.000 0.219 46 A C 0.839 177.913 177.584 -0.851 0.000 1.176 46 A CA 1.608 53.302 52.037 -0.571 0.000 0.631 46 A CB -0.824 17.747 19.000 -0.715 0.000 0.814 46 A HN 0.524 nan 8.150 nan 0.000 0.446 47 Y N -0.897 119.385 120.300 -0.029 0.000 2.720 47 Y HA 0.384 4.934 4.550 0.001 0.000 0.277 47 Y C 0.103 175.996 175.900 -0.011 0.000 1.144 47 Y CA -0.876 57.207 58.100 -0.029 0.000 1.221 47 Y CB -0.023 38.429 38.460 -0.013 0.000 1.163 47 Y HN -0.045 nan 8.280 nan 0.000 0.537 48 V N 1.085 121.020 119.914 0.035 0.000 2.488 48 V HA 0.011 4.131 4.120 0.001 0.000 0.277 48 V C 0.188 176.269 176.094 -0.020 0.000 1.046 48 V CA -0.603 61.712 62.300 0.026 0.000 0.986 48 V CB 1.184 33.017 31.823 0.016 0.000 0.989 48 V HN 0.196 nan 8.190 nan 0.000 0.475 49 D N 3.727 124.126 120.400 -0.001 0.000 2.551 49 D HA 0.267 4.908 4.640 0.001 0.000 0.223 49 D C -0.032 176.240 176.300 -0.047 0.000 1.144 49 D CA 0.471 54.461 54.000 -0.018 0.000 1.025 49 D CB 0.060 40.886 40.800 0.044 0.000 1.085 49 D HN 0.657 nan 8.370 nan 0.000 0.506 50 T N 1.456 115.947 114.554 -0.105 0.000 2.853 50 T HA 0.507 4.857 4.350 0.001 0.000 0.311 50 T C -2.856 171.752 174.700 -0.154 0.000 1.307 50 T CA -1.657 60.374 62.100 -0.115 0.000 1.019 50 T CB 1.398 70.212 68.868 -0.090 0.000 1.264 50 T HN -0.077 nan 8.240 nan 0.000 0.497 51 P HA 0.552 nan 4.420 nan 0.000 0.274 51 P C -1.074 176.158 177.300 -0.115 0.000 1.231 51 P CA -0.377 62.633 63.100 -0.150 0.000 0.790 51 P CB 0.467 32.075 31.700 -0.155 0.000 0.951 52 L N 0.837 122.002 121.223 -0.097 0.000 2.388 52 L HA 0.395 4.735 4.340 0.001 0.000 0.264 52 L C 0.417 177.263 176.870 -0.041 0.000 0.998 52 L CA -0.879 53.918 54.840 -0.070 0.000 0.817 52 L CB 1.936 43.953 42.059 -0.070 0.000 1.338 52 L HN 0.254 nan 8.230 nan 0.000 0.414 53 E N 2.484 122.670 120.200 -0.022 0.000 2.289 53 E HA 0.193 4.544 4.350 0.001 0.000 0.278 53 E C 0.070 176.679 176.600 0.015 0.000 1.032 53 E CA -0.106 56.296 56.400 0.003 0.000 0.854 53 E CB 1.884 31.589 29.700 0.008 0.000 1.046 53 E HN 0.545 nan 8.360 nan 0.000 0.409 54 I N -1.037 119.554 120.570 0.036 0.000 4.240 54 I HA 0.418 4.588 4.170 0.001 0.000 0.331 54 I C 0.524 176.695 176.117 0.090 0.000 1.381 54 I CA -0.331 61.000 61.300 0.053 0.000 1.136 54 I CB 0.973 39.009 38.000 0.060 0.000 1.137 54 I HN 0.527 nan 8.210 nan 0.000 0.411 55 G N 0.059 108.901 108.800 0.071 0.000 2.528 55 G HA2 0.068 4.029 3.960 0.001 0.000 0.681 55 G HA3 0.068 4.029 3.960 0.001 0.000 0.681 55 G C -0.415 174.572 174.900 0.145 0.000 1.340 55 G CA -0.592 44.523 45.100 0.024 0.000 0.855 55 G HN 0.281 nan 8.290 nan 0.000 0.649 56 Y N -1.084 119.228 120.300 0.020 0.000 4.177 56 Y HA -0.123 4.428 4.550 0.001 0.000 0.227 56 Y C 2.229 178.135 175.900 0.010 0.000 1.154 56 Y CA 2.282 60.390 58.100 0.014 0.000 1.887 56 Y CB -1.471 36.997 38.460 0.015 0.000 1.594 56 Y HN 2.743 nan 8.280 nan 0.000 0.668 57 G N -0.823 108.022 108.800 0.076 0.000 2.179 57 G HA2 -0.282 3.678 3.960 0.001 0.000 0.257 57 G HA3 -0.282 3.678 3.960 0.001 0.000 0.257 57 G C 0.071 175.009 174.900 0.063 0.000 1.010 57 G CA 0.496 45.627 45.100 0.051 0.000 0.736 57 G HN 0.422 nan 8.290 nan 0.000 0.513 58 Q N 0.045 119.900 119.800 0.091 0.000 2.248 58 Q HA 0.734 5.075 4.340 0.001 0.000 0.263 58 Q C 0.467 176.504 176.000 0.061 0.000 1.007 58 Q CA 0.273 56.126 55.803 0.083 0.000 0.877 58 Q CB 1.785 30.585 28.738 0.103 0.000 1.315 58 Q HN 0.698 nan 8.270 nan 0.000 0.454 59 T N -2.609 111.975 114.554 0.051 0.000 2.907 59 T HA 0.663 5.014 4.350 0.001 0.000 0.292 59 T C -0.025 174.693 174.700 0.029 0.000 1.043 59 T CA -0.800 61.312 62.100 0.020 0.000 1.003 59 T CB 1.193 70.053 68.868 -0.013 0.000 1.084 59 T HN 0.557 nan 8.240 nan 0.000 0.483 60 I N 2.074 122.643 120.570 -0.002 0.000 2.474 60 I HA 0.362 4.532 4.170 0.001 0.000 0.287 60 I C 0.494 176.581 176.117 -0.049 0.000 1.048 60 I CA -0.275 61.022 61.300 -0.005 0.000 1.383 60 I CB 1.124 39.091 38.000 -0.055 0.000 1.412 60 I HN 0.791 nan 8.210 nan 0.000 0.531 61 S N 5.291 120.978 115.700 -0.022 0.000 2.596 61 S HA 0.355 4.825 4.470 0.001 0.000 0.260 61 S C 0.205 174.686 174.600 -0.199 0.000 1.336 61 S CA -0.468 57.658 58.200 -0.123 0.000 0.993 61 S CB 1.012 64.180 63.200 -0.053 0.000 0.923 61 S HN 0.777 nan 8.310 nan 0.000 0.567 62 A N 1.032 123.660 122.820 -0.320 0.000 2.483 62 A HA 0.268 4.589 4.320 0.001 0.000 0.238 62 A C 1.309 178.668 177.584 -0.374 0.000 1.070 62 A CA -0.275 51.528 52.037 -0.391 0.000 0.770 62 A CB -0.384 18.232 19.000 -0.640 0.000 1.008 62 A HN 0.816 nan 8.150 nan 0.000 0.497 63 I N 1.708 122.124 120.570 -0.257 0.000 2.208 63 I HA -0.322 3.849 4.170 0.001 0.000 0.245 63 I C 2.437 178.439 176.117 -0.191 0.000 1.097 63 I CA 2.043 63.259 61.300 -0.140 0.000 1.363 63 I CB -0.715 37.264 38.000 -0.035 0.000 1.051 63 I HN 0.990 nan 8.210 nan 0.000 0.413 64 H N 0.594 119.512 119.070 -0.254 0.000 2.426 64 H HA -0.248 4.308 4.556 0.001 0.000 0.298 64 H C 2.135 177.276 175.328 -0.311 0.000 1.107 64 H CA 1.729 57.491 56.048 -0.477 0.000 1.298 64 H CB -0.374 28.724 29.762 -1.106 0.000 1.377 64 H HN 0.283 nan 8.280 nan 0.000 0.519 65 M N 1.595 120.904 119.600 -0.485 0.000 2.123 65 M HA -0.047 4.434 4.480 0.001 0.000 0.263 65 M C 2.405 178.651 176.300 -0.090 0.000 1.069 65 M CA 1.017 56.209 55.300 -0.180 0.000 1.133 65 M CB -0.702 31.739 32.600 -0.264 0.000 1.356 65 M HN 0.139 nan 8.290 nan 0.000 0.415 66 V N 0.231 120.029 119.914 -0.193 0.000 2.282 66 V HA -0.245 3.875 4.120 0.001 0.000 0.249 66 V C 2.450 178.387 176.094 -0.262 0.000 1.057 66 V CA 2.108 64.185 62.300 -0.371 0.000 1.032 66 V CB -2.050 29.533 31.823 -0.399 0.000 0.645 66 V HN 0.660 nan 8.190 nan 0.000 0.447 67 G N -1.253 107.469 108.800 -0.130 0.000 2.433 67 G HA2 -0.319 3.641 3.960 0.001 0.000 0.216 67 G HA3 -0.319 3.641 3.960 0.001 0.000 0.216 67 G C 1.657 176.562 174.900 0.008 0.000 1.186 67 G CA 1.137 46.208 45.100 -0.050 0.000 0.779 67 G HN 0.419 nan 8.290 nan 0.000 0.543 68 M N -0.176 119.470 119.600 0.076 0.000 2.108 68 M HA -0.012 4.468 4.480 0.001 0.000 0.261 68 M C 2.657 179.001 176.300 0.073 0.000 1.066 68 M CA 1.455 56.837 55.300 0.137 0.000 1.107 68 M CB -0.169 32.584 32.600 0.256 0.000 1.356 68 M HN 0.252 nan 8.290 nan 0.000 0.406 69 M N -0.757 118.872 119.600 0.049 0.000 2.080 69 M HA -0.291 4.189 4.480 0.001 0.000 0.260 69 M C 2.296 178.565 176.300 -0.051 0.000 1.068 69 M CA 1.630 56.945 55.300 0.025 0.000 1.109 69 M CB -0.712 31.946 32.600 0.095 0.000 1.342 69 M HN 0.473 nan 8.290 nan 0.000 0.405 70 C N 0.301 119.553 119.300 -0.080 0.000 2.413 70 C HA -0.115 4.345 4.460 0.001 0.000 0.276 70 C C 2.660 177.624 174.990 -0.043 0.000 1.248 70 C CA 0.753 59.718 59.018 -0.089 0.000 1.742 70 C CB -0.996 26.684 27.740 -0.100 0.000 2.017 70 C HN 0.514 nan 8.230 nan 0.000 0.481 71 E N 0.818 121.011 120.200 -0.012 0.000 2.051 71 E HA -0.120 4.231 4.350 0.001 0.000 0.192 71 E C 2.114 178.719 176.600 0.008 0.000 0.991 71 E CA 1.071 57.476 56.400 0.007 0.000 0.799 71 E CB -0.544 29.174 29.700 0.030 0.000 0.748 71 E HN 0.643 nan 8.360 nan 0.000 0.449 72 L N 0.450 121.682 121.223 0.014 0.000 2.191 72 L HA -0.163 4.177 4.340 0.001 0.000 0.212 72 L C 2.424 179.298 176.870 0.006 0.000 1.103 72 L CA 0.338 55.188 54.840 0.018 0.000 0.769 72 L CB -0.283 41.795 42.059 0.032 0.000 0.908 72 L HN 0.093 nan 8.230 nan 0.000 0.438 73 L N 0.033 121.248 121.223 -0.014 0.000 2.465 73 L HA -0.075 4.266 4.340 0.001 0.000 0.224 73 L C 0.532 177.403 176.870 0.002 0.000 1.145 73 L CA 0.915 55.746 54.840 -0.015 0.000 0.834 73 L CB -0.635 41.385 42.059 -0.065 0.000 0.944 73 L HN 0.299 nan 8.230 nan 0.000 0.451 74 D N -0.235 120.166 120.400 0.001 0.000 2.737 74 D HA -0.251 4.390 4.640 0.001 0.000 0.238 74 D C -0.330 175.978 176.300 0.013 0.000 1.157 74 D CA 0.579 54.584 54.000 0.009 0.000 0.694 74 D CB -1.224 39.585 40.800 0.014 0.000 1.021 74 D HN 0.264 nan 8.370 nan 0.000 0.420 75 L N 0.480 121.708 121.223 0.008 0.000 2.418 75 L HA 0.476 4.816 4.340 0.001 0.000 0.265 75 L C 1.119 178.001 176.870 0.019 0.000 1.143 75 L CA -0.144 54.706 54.840 0.017 0.000 0.809 75 L CB 1.013 43.077 42.059 0.009 0.000 1.124 75 L HN 0.019 nan 8.230 nan 0.000 0.456 76 K N 1.756 122.172 120.400 0.026 0.000 2.502 76 K HA 0.449 4.770 4.320 0.001 0.000 0.257 76 K C -2.615 174.004 176.600 0.030 0.000 0.938 76 K CA -1.900 54.403 56.287 0.025 0.000 0.819 76 K CB 1.974 34.489 32.500 0.024 0.000 1.333 76 K HN 0.177 nan 8.250 nan 0.000 0.434 77 P HA -0.050 nan 4.420 nan 0.000 0.265 77 P C 0.565 177.884 177.300 0.033 0.000 1.187 77 P CA 1.079 64.198 63.100 0.031 0.000 0.766 77 P CB 0.469 32.185 31.700 0.026 0.000 0.820 78 G N 1.415 110.237 108.800 0.038 0.000 2.217 78 G HA2 -0.276 3.684 3.960 0.001 0.000 0.246 78 G HA3 -0.276 3.684 3.960 0.001 0.000 0.246 78 G C 0.294 175.220 174.900 0.043 0.000 0.990 78 G CA -0.185 44.937 45.100 0.036 0.000 0.627 78 G HN 0.447 nan 8.290 nan 0.000 0.522 79 M N 0.336 119.965 119.600 0.049 0.000 2.232 79 M HA 0.327 4.808 4.480 0.001 0.000 0.321 79 M C 0.632 176.981 176.300 0.081 0.000 1.101 79 M CA 0.452 55.789 55.300 0.062 0.000 1.181 79 M CB 0.734 33.373 32.600 0.066 0.000 1.432 79 M HN 0.151 nan 8.290 nan 0.000 0.457 80 K N 1.867 122.329 120.400 0.103 0.000 2.265 80 K HA 0.573 4.893 4.320 0.001 0.000 0.267 80 K C -1.802 174.941 176.600 0.239 0.000 0.994 80 K CA -0.470 55.911 56.287 0.156 0.000 0.860 80 K CB 1.030 33.607 32.500 0.127 0.000 1.099 80 K HN 0.491 nan 8.250 nan 0.000 0.448 81 V N 4.987 125.024 119.914 0.206 0.000 2.656 81 V HA 0.397 4.517 4.120 0.001 0.000 0.307 81 V C -1.051 175.002 176.094 -0.069 0.000 1.051 81 V CA -1.111 61.261 62.300 0.119 0.000 0.893 81 V CB 1.628 33.524 31.823 0.121 0.000 0.999 81 V HN 0.644 nan 8.190 nan 0.000 0.426 82 L N 3.718 124.732 121.223 -0.349 0.000 2.296 82 L HA 0.621 4.961 4.340 0.001 0.000 0.286 82 L C -0.205 176.314 176.870 -0.585 0.000 1.023 82 L CA 0.118 54.563 54.840 -0.658 0.000 0.812 82 L CB 1.358 42.687 42.059 -1.216 0.000 1.223 82 L HN 0.858 nan 8.230 nan 0.000 0.421 83 E N 5.453 125.278 120.200 -0.625 0.000 2.158 83 E HA 0.374 4.725 4.350 0.001 0.000 0.271 83 E C -1.325 174.914 176.600 -0.602 0.000 0.911 83 E CA -0.776 55.045 56.400 -0.966 0.000 0.767 83 E CB 1.139 30.353 29.700 -0.810 0.000 1.120 83 E HN 0.531 nan 8.360 nan 0.000 0.405 84 I N 3.965 124.204 120.570 -0.553 0.000 2.307 84 I HA 0.368 4.539 4.170 0.001 0.000 0.289 84 I C 0.533 176.501 176.117 -0.249 0.000 1.021 84 I CA -0.090 61.018 61.300 -0.320 0.000 1.224 84 I CB 0.314 38.169 38.000 -0.241 0.000 1.376 84 I HN 0.829 nan 8.210 nan 0.000 0.470 85 G N 4.010 112.703 108.800 -0.178 0.000 3.002 85 G HA2 -0.173 3.788 3.960 0.001 0.000 0.224 85 G HA3 -0.173 3.788 3.960 0.001 0.000 0.224 85 G C 0.526 175.374 174.900 -0.088 0.000 1.013 85 G CA -0.108 44.933 45.100 -0.099 0.000 1.200 85 G HN 0.557 nan 8.290 nan 0.000 0.589 86 T N 0.359 114.862 114.554 -0.084 0.000 2.684 86 T HA 0.241 4.591 4.350 0.001 0.000 0.267 86 T C 2.630 177.336 174.700 0.011 0.000 1.036 86 T CA 2.411 64.480 62.100 -0.051 0.000 1.148 86 T CB -0.598 68.243 68.868 -0.047 0.000 0.863 86 T HN 2.390 nan 8.240 nan 0.000 0.436 87 G N 0.729 109.543 108.800 0.023 0.000 2.591 87 G HA2 -0.407 3.553 3.960 0.001 0.000 0.298 87 G HA3 -0.407 3.553 3.960 0.001 0.000 0.298 87 G C 1.413 176.362 174.900 0.083 0.000 1.195 87 G CA 1.112 46.248 45.100 0.060 0.000 0.989 87 G HN 1.066 nan 8.290 nan 0.000 0.551 88 C N 0.487 119.855 119.300 0.114 0.000 2.618 88 C HA 0.609 5.069 4.460 0.001 0.000 0.264 88 C C 2.411 177.564 174.990 0.273 0.000 1.334 88 C CA 0.936 60.060 59.018 0.177 0.000 1.731 88 C CB -0.653 27.196 27.740 0.182 0.000 1.852 88 C HN 2.828 nan 8.230 nan 0.000 0.566 89 G N -0.373 108.519 108.800 0.152 0.000 2.194 89 G HA2 -0.382 3.579 3.960 0.001 0.000 0.236 89 G HA3 -0.382 3.579 3.960 0.001 0.000 0.236 89 G C 0.410 175.182 174.900 -0.213 0.000 0.987 89 G CA 0.551 45.713 45.100 0.104 0.000 0.635 89 G HN 0.637 nan 8.290 nan 0.000 0.520 90 Y N 1.066 121.027 120.300 -0.564 0.000 2.145 90 Y HA -0.107 4.443 4.550 0.001 0.000 0.286 90 Y C 2.516 178.141 175.900 -0.459 0.000 1.145 90 Y CA 2.574 60.061 58.100 -1.022 0.000 1.148 90 Y CB -0.292 37.759 38.460 -0.682 0.000 0.981 90 Y HN 0.398 nan 8.280 nan 0.000 0.507 91 H N 0.241 119.099 119.070 -0.354 0.000 2.389 91 H HA -0.026 4.530 4.556 0.000 0.000 0.299 91 H C 2.163 177.345 175.328 -0.243 0.000 1.081 91 H CA 1.268 57.129 56.048 -0.312 0.000 1.345 91 H CB -0.468 29.290 29.762 -0.007 0.000 1.393 91 H HN 0.476 nan 8.280 nan 0.000 0.520 92 A N 0.841 123.636 122.820 -0.040 0.000 1.902 92 A HA -0.089 4.231 4.320 0.001 0.000 0.217 92 A C 2.737 180.202 177.584 -0.198 0.000 1.181 92 A CA 1.913 53.909 52.037 -0.068 0.000 0.623 92 A CB -1.066 17.882 19.000 -0.086 0.000 0.818 92 A HN 0.516 nan 8.150 nan 0.000 0.443 93 A N -0.563 122.011 122.820 -0.410 0.000 1.902 93 A HA 0.002 4.322 4.320 0.001 0.000 0.217 93 A C 2.217 179.543 177.584 -0.430 0.000 1.181 93 A CA 1.800 53.432 52.037 -0.675 0.000 0.623 93 A CB -0.918 17.591 19.000 -0.818 0.000 0.818 93 A HN 0.415 nan 8.150 nan 0.000 0.443 94 V N -0.214 119.435 119.914 -0.441 0.000 2.343 94 V HA -0.220 3.900 4.120 0.001 0.000 0.247 94 V C 2.706 178.721 176.094 -0.132 0.000 1.051 94 V CA 2.410 64.526 62.300 -0.307 0.000 1.036 94 V CB -1.363 30.178 31.823 -0.470 0.000 0.654 94 V HN 0.599 nan 8.190 nan 0.000 0.451 95 T N 0.618 115.132 114.554 -0.066 0.000 2.720 95 T HA -0.180 4.170 4.350 0.001 0.000 0.268 95 T C 2.071 176.784 174.700 0.021 0.000 1.037 95 T CA 1.676 63.781 62.100 0.007 0.000 1.144 95 T CB -0.437 68.490 68.868 0.099 0.000 0.864 95 T HN 0.580 nan 8.240 nan 0.000 0.444 96 A N 1.581 124.408 122.820 0.011 0.000 1.972 96 A HA -0.116 4.204 4.320 0.001 0.000 0.219 96 A C 2.322 179.988 177.584 0.136 0.000 1.169 96 A CA 1.183 53.271 52.037 0.085 0.000 0.635 96 A CB -0.326 18.741 19.000 0.112 0.000 0.810 96 A HN 0.342 nan 8.150 nan 0.000 0.446 97 E N 0.104 120.385 120.200 0.134 0.000 2.051 97 E HA -0.149 4.201 4.350 0.001 0.000 0.192 97 E C 1.998 178.642 176.600 0.072 0.000 0.991 97 E CA 1.233 57.712 56.400 0.133 0.000 0.799 97 E CB -0.420 29.349 29.700 0.116 0.000 0.748 97 E HN 0.745 nan 8.360 nan 0.000 0.449 98 I N 1.169 121.764 120.570 0.042 0.000 2.286 98 I HA -0.208 3.962 4.170 0.001 0.000 0.248 98 I C 2.547 178.686 176.117 0.038 0.000 1.115 98 I CA 1.067 62.385 61.300 0.029 0.000 1.392 98 I CB -0.344 37.661 38.000 0.008 0.000 1.065 98 I HN -0.002 nan 8.210 nan 0.000 0.418 99 V N -1.228 118.715 119.914 0.048 0.000 3.052 99 V HA 0.418 4.539 4.120 0.001 0.000 0.254 99 V C 1.141 177.267 176.094 0.054 0.000 1.100 99 V CA 0.365 62.696 62.300 0.051 0.000 1.112 99 V CB -1.241 30.618 31.823 0.060 0.000 0.738 99 V HN 0.540 nan 8.190 nan 0.000 0.469 100 G N 0.638 109.476 108.800 0.064 0.000 2.760 100 G HA2 -0.278 3.682 3.960 0.001 0.000 0.246 100 G HA3 -0.278 3.682 3.960 0.001 0.000 0.246 100 G C 0.162 175.097 174.900 0.059 0.000 1.359 100 G CA 0.400 45.535 45.100 0.058 0.000 0.861 100 G HN 0.548 nan 8.290 nan 0.000 0.541 101 E N -0.437 119.790 120.200 0.045 0.000 2.204 101 E HA -0.004 4.346 4.350 0.001 0.000 0.194 101 E C 1.795 178.418 176.600 0.039 0.000 0.989 101 E CA 1.902 58.326 56.400 0.041 0.000 0.824 101 E CB -0.022 29.693 29.700 0.025 0.000 0.756 101 E HN 0.452 nan 8.360 nan 0.000 0.477 102 D N -0.311 120.110 120.400 0.036 0.000 2.340 102 D HA 0.080 4.720 4.640 0.001 0.000 0.220 102 D C 0.652 176.976 176.300 0.040 0.000 1.039 102 D CA 0.571 54.591 54.000 0.033 0.000 0.866 102 D CB 0.087 40.903 40.800 0.027 0.000 0.913 102 D HN 0.173 nan 8.370 nan 0.000 0.523 103 G N 0.368 109.197 108.800 0.049 0.000 2.537 103 G HA2 0.521 4.481 3.960 0.001 0.000 0.297 103 G HA3 0.521 4.481 3.960 0.001 0.000 0.297 103 G C -0.999 173.940 174.900 0.066 0.000 1.310 103 G CA -0.319 44.816 45.100 0.058 0.000 1.027 103 G HN 0.116 nan 8.290 nan 0.000 0.505 104 L N -0.565 120.704 121.223 0.077 0.000 2.493 104 L HA 0.600 4.940 4.340 0.001 0.000 0.265 104 L C -0.984 175.939 176.870 0.088 0.000 0.954 104 L CA -0.599 54.290 54.840 0.082 0.000 0.844 104 L CB 2.369 44.480 42.059 0.086 0.000 1.302 104 L HN 0.324 nan 8.230 nan 0.000 0.405 105 V N 5.404 125.358 119.914 0.066 0.000 2.384 105 V HA 0.554 4.674 4.120 0.001 0.000 0.287 105 V C -0.340 175.751 176.094 -0.006 0.000 1.020 105 V CA -0.681 61.639 62.300 0.033 0.000 0.850 105 V CB 1.634 33.469 31.823 0.020 0.000 0.987 105 V HN 0.519 nan 8.190 nan 0.000 0.436 106 V N 3.979 123.870 119.914 -0.039 0.000 2.427 106 V HA 0.616 4.736 4.120 0.001 0.000 0.286 106 V C 0.184 176.151 176.094 -0.211 0.000 1.034 106 V CA -0.083 62.156 62.300 -0.102 0.000 0.893 106 V CB 1.798 33.611 31.823 -0.016 0.000 0.982 106 V HN 0.865 nan 8.190 nan 0.000 0.452 107 S N 5.467 121.038 115.700 -0.215 0.000 2.614 107 S HA 0.700 5.171 4.470 0.001 0.000 0.288 107 S C -1.072 173.398 174.600 -0.215 0.000 1.137 107 S CA -0.607 57.456 58.200 -0.228 0.000 0.992 107 S CB 0.742 63.838 63.200 -0.173 0.000 1.026 107 S HN 0.450 nan 8.310 nan 0.000 0.486 108 I N 3.726 124.169 120.570 -0.212 0.000 2.377 108 I HA 0.596 4.766 4.170 0.001 0.000 0.293 108 I C -0.016 176.025 176.117 -0.126 0.000 0.987 108 I CA -0.715 60.485 61.300 -0.165 0.000 1.185 108 I CB 1.467 39.386 38.000 -0.134 0.000 1.341 108 I HN 0.675 nan 8.210 nan 0.000 0.455 109 E N 5.010 125.151 120.200 -0.098 0.000 2.256 109 E HA 0.362 4.712 4.350 0.001 0.000 0.268 109 E C 0.496 177.056 176.600 -0.067 0.000 0.877 109 E CA -0.644 55.710 56.400 -0.077 0.000 0.757 109 E CB 1.685 31.343 29.700 -0.070 0.000 1.183 109 E HN 0.523 nan 8.360 nan 0.000 0.418 110 R N 4.549 125.015 120.500 -0.057 0.000 2.115 110 R HA 0.125 4.466 4.340 0.001 0.000 0.226 110 R C 0.211 176.466 176.300 -0.075 0.000 1.100 110 R CA 0.745 56.814 56.100 -0.050 0.000 0.980 110 R CB 0.163 30.444 30.300 -0.030 0.000 0.875 110 R HN 0.448 nan 8.270 nan 0.000 0.445 111 I N 2.902 123.407 120.570 -0.109 0.000 2.291 111 I HA 0.221 4.392 4.170 0.001 0.000 0.290 111 I C -1.952 174.042 176.117 -0.204 0.000 1.050 111 I CA -2.976 58.204 61.300 -0.199 0.000 1.245 111 I CB 0.973 38.781 38.000 -0.320 0.000 1.405 111 I HN -0.055 nan 8.210 nan 0.000 0.478 112 P HA -0.164 nan 4.420 nan 0.000 0.216 112 P C 1.199 178.419 177.300 -0.133 0.000 1.153 112 P CA 1.468 64.495 63.100 -0.122 0.000 0.858 112 P CB 0.465 32.112 31.700 -0.088 0.000 0.789 113 E N -0.824 119.251 120.200 -0.208 0.000 2.110 113 E HA -0.116 4.234 4.350 0.001 0.000 0.193 113 E C 2.016 178.556 176.600 -0.100 0.000 0.988 113 E CA 0.829 57.143 56.400 -0.142 0.000 0.804 113 E CB -0.860 28.743 29.700 -0.162 0.000 0.745 113 E HN 0.215 nan 8.360 nan 0.000 0.458 114 L N 0.069 121.184 121.223 -0.180 0.000 2.056 114 L HA -0.129 4.211 4.340 0.001 0.000 0.207 114 L C 2.398 179.255 176.870 -0.022 0.000 1.078 114 L CA 1.006 55.812 54.840 -0.055 0.000 0.749 114 L CB -0.474 41.549 42.059 -0.059 0.000 0.901 114 L HN 0.197 nan 8.230 nan 0.000 0.433 115 A N -0.195 122.594 122.820 -0.052 0.000 1.877 115 A HA -0.264 4.056 4.320 0.001 0.000 0.216 115 A C 2.236 179.811 177.584 -0.014 0.000 1.186 115 A CA 1.824 53.841 52.037 -0.034 0.000 0.620 115 A CB -0.541 18.427 19.000 -0.053 0.000 0.822 115 A HN 0.455 nan 8.150 nan 0.000 0.443 116 E N -0.160 120.029 120.200 -0.019 0.000 2.085 116 E HA -0.281 4.069 4.350 0.001 0.000 0.194 116 E C 2.067 178.675 176.600 0.013 0.000 0.994 116 E CA 1.732 58.130 56.400 -0.004 0.000 0.801 116 E CB -0.128 29.569 29.700 -0.005 0.000 0.743 116 E HN 0.631 nan 8.360 nan 0.000 0.453 117 K N 0.086 120.500 120.400 0.023 0.000 2.057 117 K HA -0.097 4.223 4.320 0.001 0.000 0.206 117 K C 1.999 178.625 176.600 0.043 0.000 1.050 117 K CA 1.193 57.502 56.287 0.036 0.000 0.935 117 K CB -0.202 32.331 32.500 0.055 0.000 0.715 117 K HN 0.148 nan 8.250 nan 0.000 0.439 118 A N 1.275 124.132 122.820 0.061 0.000 1.908 118 A HA -0.212 4.108 4.320 0.001 0.000 0.218 118 A C 1.880 179.511 177.584 0.079 0.000 1.181 118 A CA 1.899 53.996 52.037 0.100 0.000 0.627 118 A CB -0.600 18.456 19.000 0.093 0.000 0.818 118 A HN 0.524 nan 8.150 nan 0.000 0.445 119 E N -0.516 119.711 120.200 0.045 0.000 2.118 119 E HA -0.211 4.139 4.350 0.001 0.000 0.195 119 E C 2.333 178.955 176.600 0.036 0.000 0.992 119 E CA 1.370 57.793 56.400 0.038 0.000 0.804 119 E CB -0.166 29.544 29.700 0.017 0.000 0.741 119 E HN 0.573 nan 8.360 nan 0.000 0.458 120 R N 0.044 120.557 120.500 0.022 0.000 2.075 120 R HA -0.055 4.285 4.340 0.001 0.000 0.232 120 R C 2.486 178.781 176.300 -0.008 0.000 1.126 120 R CA 1.636 57.741 56.100 0.008 0.000 0.963 120 R CB -0.447 29.854 30.300 0.002 0.000 0.858 120 R HN 0.121 nan 8.270 nan 0.000 0.435 121 T N 1.918 116.453 114.554 -0.033 0.000 2.720 121 T HA -0.114 4.236 4.350 0.001 0.000 0.268 121 T C 1.932 176.601 174.700 -0.051 0.000 1.037 121 T CA 1.157 63.180 62.100 -0.129 0.000 1.144 121 T CB -0.200 68.490 68.868 -0.296 0.000 0.864 121 T HN 0.113 nan 8.240 nan 0.000 0.444 122 L N 0.143 121.411 121.223 0.074 0.000 2.083 122 L HA -0.062 4.278 4.340 0.001 0.000 0.209 122 L C 2.978 179.965 176.870 0.196 0.000 1.083 122 L CA 1.280 56.251 54.840 0.218 0.000 0.752 122 L CB -0.455 41.722 42.059 0.196 0.000 0.899 122 L HN 0.141 nan 8.230 nan 0.000 0.433 123 R N 0.324 120.883 120.500 0.099 0.000 2.080 123 R HA -0.234 4.107 4.340 0.001 0.000 0.236 123 R C 2.368 178.691 176.300 0.038 0.000 1.137 123 R CA 1.903 58.040 56.100 0.062 0.000 0.943 123 R CB -0.346 29.974 30.300 0.034 0.000 0.846 123 R HN 0.272 nan 8.270 nan 0.000 0.431 124 K N 1.039 121.450 120.400 0.018 0.000 2.074 124 K HA -0.152 4.169 4.320 0.001 0.000 0.209 124 K C 1.746 178.345 176.600 -0.003 0.000 1.048 124 K CA 1.422 57.706 56.287 -0.005 0.000 0.926 124 K CB -0.090 32.391 32.500 -0.032 0.000 0.713 124 K HN 0.169 nan 8.250 nan 0.000 0.444 125 L N -0.348 120.893 121.223 0.030 0.000 2.591 125 L HA 0.154 4.495 4.340 0.001 0.000 0.228 125 L C 1.061 177.873 176.870 -0.096 0.000 1.133 125 L CA 0.443 55.298 54.840 0.025 0.000 0.880 125 L CB 0.203 42.370 42.059 0.181 0.000 1.033 125 L HN 0.656 nan 8.230 nan 0.000 0.450 126 G N -1.077 107.685 108.800 -0.063 0.000 2.132 126 G HA2 -0.324 3.636 3.960 0.001 0.000 0.234 126 G HA3 -0.324 3.636 3.960 0.001 0.000 0.234 126 G C -0.050 174.739 174.900 -0.185 0.000 0.989 126 G CA -0.475 44.547 45.100 -0.129 0.000 0.676 126 G HN 0.294 nan 8.290 nan 0.000 0.522 127 Y N 2.319 122.648 120.300 0.049 0.000 2.603 127 Y HA 0.261 4.811 4.550 0.001 0.000 0.341 127 Y C 1.606 177.531 175.900 0.042 0.000 1.272 127 Y CA -0.085 58.049 58.100 0.057 0.000 1.891 127 Y CB 0.123 38.636 38.460 0.087 0.000 1.910 127 Y HN 0.361 nan 8.280 nan 0.000 0.432 128 D N -1.187 119.274 120.400 0.102 0.000 2.324 128 D HA -0.102 4.538 4.640 0.001 0.000 0.235 128 D C 0.331 176.680 176.300 0.082 0.000 1.095 128 D CA 0.210 54.256 54.000 0.077 0.000 0.871 128 D CB -0.333 40.488 40.800 0.035 0.000 0.906 128 D HN 0.434 nan 8.370 nan 0.000 0.522 129 N N 0.099 118.870 118.700 0.117 0.000 2.282 129 N HA 0.072 4.812 4.740 0.001 0.000 0.240 129 N C -0.835 174.731 175.510 0.094 0.000 1.182 129 N CA -0.460 52.648 53.050 0.097 0.000 0.874 129 N CB 0.505 39.050 38.487 0.095 0.000 1.126 129 N HN -0.034 nan 8.380 nan 0.000 0.516 130 V N 1.313 121.285 119.914 0.097 0.000 2.487 130 V HA 0.468 4.589 4.120 0.001 0.000 0.298 130 V C -0.681 175.430 176.094 0.028 0.000 1.028 130 V CA -1.003 61.330 62.300 0.054 0.000 0.860 130 V CB 1.688 33.540 31.823 0.049 0.000 0.991 130 V HN 0.176 nan 8.190 nan 0.000 0.427 131 I N 5.887 126.452 120.570 -0.009 0.000 2.389 131 I HA 0.616 4.786 4.170 0.001 0.000 0.288 131 I C -0.518 175.545 176.117 -0.091 0.000 0.999 131 I CA -0.106 61.170 61.300 -0.039 0.000 1.129 131 I CB 1.641 39.615 38.000 -0.042 0.000 1.288 131 I HN 0.375 nan 8.210 nan 0.000 0.444 132 V N 8.533 128.399 119.914 -0.080 0.000 2.427 132 V HA 0.529 4.649 4.120 0.001 0.000 0.286 132 V C 0.038 176.057 176.094 -0.126 0.000 1.034 132 V CA -0.401 61.838 62.300 -0.102 0.000 0.893 132 V CB 1.367 33.157 31.823 -0.054 0.000 0.982 132 V HN 0.569 nan 8.190 nan 0.000 0.452 133 I N 4.090 124.555 120.570 -0.174 0.000 2.582 133 I HA 0.409 4.579 4.170 0.001 0.000 0.292 133 I C -0.445 175.598 176.117 -0.123 0.000 1.066 133 I CA -0.890 60.307 61.300 -0.173 0.000 1.053 133 I CB 2.391 40.193 38.000 -0.330 0.000 1.241 133 I HN 0.251 nan 8.210 nan 0.000 0.421 134 V N 4.828 124.697 119.914 -0.075 0.000 2.508 134 V HA 0.778 4.899 4.120 0.001 0.000 0.281 134 V C 0.642 176.718 176.094 -0.031 0.000 1.041 134 V CA 0.349 62.616 62.300 -0.055 0.000 1.016 134 V CB 0.540 32.335 31.823 -0.047 0.000 0.984 134 V HN 1.023 nan 8.190 nan 0.000 0.478 135 G N 3.608 112.391 108.800 -0.028 0.000 2.342 135 G HA2 0.330 4.290 3.960 0.001 0.000 0.297 135 G HA3 0.330 4.290 3.960 0.001 0.000 0.297 135 G C -1.795 173.102 174.900 -0.005 0.000 1.313 135 G CA -0.666 44.436 45.100 0.003 0.000 0.830 135 G HN 0.524 nan 8.290 nan 0.000 0.506 136 D N 0.046 120.451 120.400 0.009 0.000 2.380 136 D HA 0.451 5.091 4.640 0.001 0.000 0.230 136 D C 1.459 177.756 176.300 -0.004 0.000 1.154 136 D CA 0.348 54.347 54.000 -0.001 0.000 0.859 136 D CB 0.939 41.740 40.800 0.002 0.000 1.045 136 D HN 0.578 nan 8.370 nan 0.000 0.495 137 G N 2.371 111.156 108.800 -0.026 0.000 2.598 137 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 137 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 137 G C 1.410 176.279 174.900 -0.051 0.000 1.131 137 G CA 1.030 46.102 45.100 -0.047 0.000 0.785 137 G HN 0.592 nan 8.290 nan 0.000 0.539 138 T N -0.774 113.756 114.554 -0.041 0.000 3.007 138 T HA 0.077 4.427 4.350 0.001 0.000 0.270 138 T C 2.028 176.707 174.700 -0.035 0.000 1.107 138 T CA 0.477 62.549 62.100 -0.047 0.000 1.118 138 T CB -0.177 68.663 68.868 -0.047 0.000 0.889 138 T HN 0.211 nan 8.240 nan 0.000 0.506 139 L N 0.652 121.865 121.223 -0.018 0.000 2.592 139 L HA 0.396 4.737 4.340 0.001 0.000 0.227 139 L C 1.846 178.722 176.870 0.009 0.000 1.127 139 L CA 0.014 54.850 54.840 -0.007 0.000 0.884 139 L CB -1.033 41.026 42.059 -0.000 0.000 1.065 139 L HN 0.622 nan 8.230 nan 0.000 0.457 140 G N 0.627 109.429 108.800 0.004 0.000 2.547 140 G HA2 -0.386 3.574 3.960 0.001 0.000 0.271 140 G HA3 -0.386 3.574 3.960 0.001 0.000 0.271 140 G C -0.641 174.339 174.900 0.134 0.000 1.209 140 G CA 0.250 45.363 45.100 0.021 0.000 0.959 140 G HN 0.197 nan 8.290 nan 0.000 0.563 141 Y N 0.931 121.253 120.300 0.036 0.000 2.484 141 Y HA 0.522 5.072 4.550 0.000 0.000 0.348 141 Y C 0.971 176.974 175.900 0.172 0.000 1.103 141 Y CA 0.578 58.730 58.100 0.086 0.000 1.317 141 Y CB 1.053 39.550 38.460 0.062 0.000 1.096 141 Y HN 0.824 nan 8.280 nan 0.000 0.568 142 E N 3.939 124.001 120.200 -0.230 0.000 2.110 142 E HA -0.062 4.289 4.350 0.001 0.000 0.193 142 E C -1.117 175.320 176.600 -0.270 0.000 0.988 142 E CA 1.828 58.121 56.400 -0.178 0.000 0.804 142 E CB -0.554 29.060 29.700 -0.144 0.000 0.745 142 E HN 0.542 nan 8.360 nan 0.000 0.458 143 P HA -0.118 nan 4.420 nan 0.000 0.218 143 P C 0.568 177.799 177.300 -0.116 0.000 1.146 143 P CA 1.223 64.132 63.100 -0.319 0.000 0.813 143 P CB 0.034 31.494 31.700 -0.398 0.000 0.778 144 L N -2.940 118.284 121.223 0.001 0.000 2.808 144 L HA 0.328 4.668 4.340 0.001 0.000 0.246 144 L C 0.973 177.649 176.870 -0.325 0.000 1.153 144 L CA -0.601 54.258 54.840 0.031 0.000 0.956 144 L CB -0.132 42.094 42.059 0.278 0.000 1.270 144 L HN -0.163 nan 8.230 nan 0.000 0.528 145 A N 1.253 123.838 122.820 -0.392 0.000 2.313 145 A HA 0.566 4.887 4.320 0.001 0.000 0.261 145 A C -2.170 175.174 177.584 -0.399 0.000 1.090 145 A CA -0.809 50.822 52.037 -0.678 0.000 0.807 145 A CB -0.278 18.594 19.000 -0.215 0.000 1.055 145 A HN -0.029 nan 8.150 nan 0.000 0.492 146 P HA 0.427 nan 4.420 nan 0.000 0.282 146 P C -1.527 175.498 177.300 -0.458 0.000 1.259 146 P CA -0.078 62.819 63.100 -0.338 0.000 0.826 146 P CB 0.559 32.182 31.700 -0.129 0.000 1.064 147 Y N -0.205 120.102 120.300 0.012 0.000 2.361 147 Y HA 0.170 4.720 4.550 0.001 0.000 0.332 147 Y C 1.777 177.687 175.900 0.017 0.000 1.101 147 Y CA -0.150 57.961 58.100 0.017 0.000 1.137 147 Y CB 0.826 39.295 38.460 0.016 0.000 1.207 147 Y HN 0.320 nan 8.280 nan 0.000 0.463 148 D N 1.380 121.879 120.400 0.166 0.000 2.144 148 D HA -0.059 4.581 4.640 0.001 0.000 0.200 148 D C 0.303 176.672 176.300 0.114 0.000 0.978 148 D CA 1.456 55.521 54.000 0.108 0.000 0.833 148 D CB 0.393 41.245 40.800 0.086 0.000 0.961 148 D HN 0.353 nan 8.370 nan 0.000 0.470 149 R N -0.068 120.518 120.500 0.143 0.000 2.651 149 R HA 0.582 4.923 4.340 0.001 0.000 0.278 149 R C -0.621 175.736 176.300 0.096 0.000 1.010 149 R CA -0.546 55.622 56.100 0.113 0.000 0.896 149 R CB 2.269 32.633 30.300 0.107 0.000 1.211 149 R HN -0.055 nan 8.270 nan 0.000 0.456 150 I N 2.845 123.457 120.570 0.069 0.000 2.619 150 I HA 0.487 4.658 4.170 0.001 0.000 0.292 150 I C -1.031 175.125 176.117 0.066 0.000 1.100 150 I CA -1.129 60.151 61.300 -0.034 0.000 1.043 150 I CB 2.149 40.104 38.000 -0.074 0.000 1.239 150 I HN 0.611 nan 8.210 nan 0.000 0.420 151 Y N 2.392 122.597 120.300 -0.159 0.000 2.625 151 Y HA 0.804 5.354 4.550 0.000 0.000 0.338 151 Y C -0.636 175.145 175.900 -0.198 0.000 1.123 151 Y CA -1.006 56.995 58.100 -0.164 0.000 1.046 151 Y CB 1.584 39.946 38.460 -0.163 0.000 1.299 151 Y HN 0.548 nan 8.280 nan 0.000 0.464 152 T N -1.984 112.493 114.554 -0.129 0.000 2.908 152 T HA 0.453 4.804 4.350 0.001 0.000 0.290 152 T C 0.230 174.849 174.700 -0.134 0.000 1.034 152 T CA -0.179 61.792 62.100 -0.214 0.000 1.010 152 T CB 1.473 70.233 68.868 -0.180 0.000 1.068 152 T HN 1.095 nan 8.240 nan 0.000 0.481 153 T N -1.199 113.298 114.554 -0.094 0.000 3.176 153 T HA 0.618 4.969 4.350 0.001 0.000 0.263 153 T C 0.347 175.110 174.700 0.105 0.000 1.021 153 T CA -0.131 62.009 62.100 0.068 0.000 0.905 153 T CB -0.260 68.716 68.868 0.180 0.000 1.057 153 T HN 1.122 nan 8.240 nan 0.000 0.558 154 A N 0.624 123.409 122.820 -0.059 0.000 2.515 154 A HA 0.886 5.207 4.320 0.001 0.000 0.298 154 A C -0.491 177.067 177.584 -0.043 0.000 1.059 154 A CA -0.843 51.218 52.037 0.041 0.000 0.698 154 A CB 1.288 20.330 19.000 0.070 0.000 1.289 154 A HN 0.668 nan 8.150 nan 0.000 0.404 155 A N 0.900 123.764 122.820 0.073 0.000 2.301 155 A HA 0.715 5.035 4.320 0.001 0.000 0.298 155 A C 0.545 178.241 177.584 0.187 0.000 1.185 155 A CA 0.227 52.313 52.037 0.082 0.000 0.830 155 A CB 0.343 19.443 19.000 0.166 0.000 1.112 155 A HN 1.844 nan 8.150 nan 0.000 0.508 156 G N 1.487 110.290 108.800 0.005 0.000 2.434 156 G HA2 0.589 4.550 3.960 0.001 0.000 0.330 156 G HA3 0.589 4.550 3.960 0.001 0.000 0.330 156 G C -1.677 173.006 174.900 -0.361 0.000 1.155 156 G CA -1.491 43.488 45.100 -0.203 0.000 0.917 156 G HN 0.430 nan 8.290 nan 0.000 0.493 157 P HA 0.038 nan 4.420 nan 0.000 0.229 157 P C 0.150 177.291 177.300 -0.265 0.000 1.160 157 P CA 1.050 63.810 63.100 -0.567 0.000 0.777 157 P CB 0.183 31.426 31.700 -0.762 0.000 0.814 158 K N -1.200 119.059 120.400 -0.236 0.000 2.548 158 K HA 0.438 4.759 4.320 0.001 0.000 0.282 158 K C -0.721 175.810 176.600 -0.115 0.000 1.006 158 K CA -1.141 55.065 56.287 -0.135 0.000 0.892 158 K CB 0.859 33.288 32.500 -0.118 0.000 1.499 158 K HN -0.268 nan 8.250 nan 0.000 0.433 159 I N 2.255 122.778 120.570 -0.078 0.000 2.505 159 I HA 0.113 4.284 4.170 0.001 0.000 0.287 159 I C -2.044 174.033 176.117 -0.067 0.000 1.104 159 I CA -1.842 59.417 61.300 -0.067 0.000 1.387 159 I CB 0.141 38.114 38.000 -0.045 0.000 1.404 159 I HN 0.346 nan 8.210 nan 0.000 0.528 160 P HA -0.030 nan 4.420 nan 0.000 0.267 160 P C 0.783 178.056 177.300 -0.044 0.000 1.205 160 P CA -0.103 62.959 63.100 -0.064 0.000 0.765 160 P CB 0.662 32.323 31.700 -0.065 0.000 0.828 161 E N 5.254 125.432 120.200 -0.037 0.000 2.097 161 E HA -0.194 4.156 4.350 0.001 0.000 0.196 161 E C -0.950 175.639 176.600 -0.017 0.000 1.000 161 E CA 2.134 58.519 56.400 -0.025 0.000 0.804 161 E CB -1.583 28.103 29.700 -0.023 0.000 0.740 161 E HN 0.348 nan 8.360 nan 0.000 0.454 162 P HA -0.125 nan 4.420 nan 0.000 0.218 162 P C 1.549 178.852 177.300 0.005 0.000 1.148 162 P CA 1.117 64.213 63.100 -0.007 0.000 0.822 162 P CB -0.127 31.566 31.700 -0.011 0.000 0.784 163 L N -1.777 119.440 121.223 -0.011 0.000 2.093 163 L HA -0.126 4.214 4.340 0.001 0.000 0.208 163 L C 2.324 179.202 176.870 0.013 0.000 1.085 163 L CA 1.273 56.107 54.840 -0.009 0.000 0.755 163 L CB -0.749 41.284 42.059 -0.043 0.000 0.904 163 L HN -0.039 nan 8.230 nan 0.000 0.435 164 I N -0.266 120.306 120.570 0.003 0.000 2.252 164 I HA -0.270 3.901 4.170 0.001 0.000 0.245 164 I C 2.842 178.971 176.117 0.020 0.000 1.102 164 I CA 1.130 62.436 61.300 0.010 0.000 1.385 164 I CB -0.261 37.739 38.000 0.000 0.000 1.064 164 I HN 0.181 nan 8.210 nan 0.000 0.414 165 R N 0.803 121.312 120.500 0.015 0.000 2.120 165 R HA -0.184 4.156 4.340 0.001 0.000 0.234 165 R C 1.968 178.285 176.300 0.028 0.000 1.123 165 R CA 1.401 57.509 56.100 0.014 0.000 0.975 165 R CB -0.039 30.263 30.300 0.004 0.000 0.866 165 R HN 0.446 nan 8.270 nan 0.000 0.446 166 Q N -0.140 119.696 119.800 0.060 0.000 2.444 166 Q HA 0.028 4.368 4.340 0.001 0.000 0.206 166 Q C -0.549 175.539 176.000 0.146 0.000 0.948 166 Q CA -0.209 55.661 55.803 0.113 0.000 0.946 166 Q CB 0.382 29.248 28.738 0.214 0.000 1.027 166 Q HN 0.106 nan 8.270 nan 0.000 0.513 167 L N 1.644 122.927 121.223 0.099 0.000 2.305 167 L HA 0.144 4.485 4.340 0.001 0.000 0.281 167 L C -0.060 176.839 176.870 0.048 0.000 1.085 167 L CA 0.189 55.085 54.840 0.093 0.000 0.813 167 L CB 0.780 42.877 42.059 0.063 0.000 1.157 167 L HN -0.123 nan 8.230 nan 0.000 0.436 168 K N 2.292 122.718 120.400 0.042 0.000 2.380 168 K HA -0.009 4.312 4.320 0.001 0.000 0.267 168 K C -0.275 176.336 176.600 0.019 0.000 0.990 168 K CA -0.353 55.944 56.287 0.016 0.000 0.946 168 K CB 0.259 32.767 32.500 0.014 0.000 0.937 168 K HN 0.535 nan 8.250 nan 0.000 0.491 169 D N 0.310 120.716 120.400 0.009 0.000 2.488 169 D HA 0.015 4.655 4.640 0.001 0.000 0.238 169 D C 1.112 177.420 176.300 0.013 0.000 1.138 169 D CA 1.739 55.745 54.000 0.010 0.000 0.873 169 D CB 0.575 41.377 40.800 0.004 0.000 1.183 169 D HN 0.693 nan 8.370 nan 0.000 0.458 170 G N 2.195 111.004 108.800 0.015 0.000 2.234 170 G HA2 -0.199 3.761 3.960 0.001 0.000 0.260 170 G HA3 -0.199 3.761 3.960 0.001 0.000 0.260 170 G C 0.770 175.685 174.900 0.024 0.000 0.987 170 G CA 0.449 45.560 45.100 0.017 0.000 0.625 170 G HN 0.867 nan 8.290 nan 0.000 0.532 171 G N -0.281 108.537 108.800 0.030 0.000 2.634 171 G HA2 0.527 4.488 3.960 0.001 0.000 0.255 171 G HA3 0.527 4.488 3.960 0.001 0.000 0.255 171 G C -0.111 174.813 174.900 0.039 0.000 1.205 171 G CA 0.156 45.282 45.100 0.043 0.000 0.884 171 G HN 0.557 nan 8.290 nan 0.000 0.549 172 K N -0.355 120.072 120.400 0.046 0.000 2.464 172 K HA 0.521 4.841 4.320 0.001 0.000 0.253 172 K C -1.268 175.359 176.600 0.045 0.000 0.933 172 K CA -0.680 55.630 56.287 0.039 0.000 0.801 172 K CB 2.862 35.382 32.500 0.034 0.000 1.271 172 K HN 0.352 nan 8.250 nan 0.000 0.430 173 L N 3.628 124.871 121.223 0.033 0.000 2.362 173 L HA 0.552 4.892 4.340 0.001 0.000 0.275 173 L C -1.809 175.076 176.870 0.025 0.000 0.998 173 L CA -1.179 53.678 54.840 0.028 0.000 0.820 173 L CB 1.349 43.414 42.059 0.009 0.000 1.270 173 L HN 0.586 nan 8.230 nan 0.000 0.415 174 L N 7.179 128.426 121.223 0.041 0.000 2.372 174 L HA 0.706 5.046 4.340 0.001 0.000 0.274 174 L C -0.727 176.148 176.870 0.008 0.000 0.988 174 L CA -0.156 54.702 54.840 0.030 0.000 0.833 174 L CB 1.505 43.586 42.059 0.037 0.000 1.236 174 L HN 0.781 nan 8.230 nan 0.000 0.410 175 M N 4.662 124.237 119.600 -0.042 0.000 2.534 175 M HA 0.702 5.183 4.480 0.001 0.000 0.280 175 M C -2.990 173.224 176.300 -0.143 0.000 1.217 175 M CA -1.492 53.737 55.300 -0.117 0.000 0.893 175 M CB 2.487 35.023 32.600 -0.107 0.000 1.730 175 M HN 0.224 nan 8.290 nan 0.000 0.483 176 P HA 0.415 nan 4.420 nan 0.000 0.280 176 P C -1.221 176.032 177.300 -0.078 0.000 1.244 176 P CA -0.309 62.687 63.100 -0.174 0.000 0.784 176 P CB 1.477 32.963 31.700 -0.357 0.000 0.913 177 V N 2.316 122.223 119.914 -0.010 0.000 2.709 177 V HA 0.875 4.996 4.120 0.001 0.000 0.308 177 V C 0.243 176.363 176.094 0.042 0.000 1.062 177 V CA -0.385 61.911 62.300 -0.006 0.000 0.901 177 V CB 1.897 33.707 31.823 -0.022 0.000 1.003 177 V HN 0.941 nan 8.190 nan 0.000 0.425 178 G N 3.180 112.010 108.800 0.050 0.000 1.950 178 G HA2 0.179 4.140 3.960 0.001 0.000 0.231 178 G HA3 0.179 4.140 3.960 0.001 0.000 0.231 178 G C -0.307 174.687 174.900 0.156 0.000 1.685 178 G CA -0.240 44.921 45.100 0.100 0.000 0.922 178 G HN 0.708 nan 8.290 nan 0.000 0.717 179 R N 0.992 121.542 120.500 0.082 0.000 2.081 179 R HA 0.014 4.354 4.340 0.001 0.000 0.235 179 R C 1.112 177.268 176.300 -0.239 0.000 1.131 179 R CA 2.053 58.159 56.100 0.010 0.000 0.960 179 R CB -0.107 30.081 30.300 -0.186 0.000 0.856 179 R HN 0.626 nan 8.270 nan 0.000 0.436 180 Y N -0.336 120.061 120.300 0.163 0.000 2.737 180 Y HA 0.252 4.802 4.550 0.001 0.000 0.190 180 Y C 0.759 176.715 175.900 0.094 0.000 0.946 180 Y CA -0.423 57.740 58.100 0.105 0.000 1.347 180 Y CB -0.438 38.066 38.460 0.074 0.000 1.071 180 Y HN -0.153 nan 8.280 nan 0.000 0.460 181 L N 1.857 123.233 121.223 0.255 0.000 2.439 181 L HA 0.181 4.521 4.340 0.001 0.000 0.269 181 L C -0.718 176.242 176.870 0.150 0.000 1.179 181 L CA 0.085 55.023 54.840 0.163 0.000 0.828 181 L CB 0.627 42.764 42.059 0.129 0.000 1.106 181 L HN 0.397 nan 8.230 nan 0.000 0.467 182 Q N 3.326 123.208 119.800 0.138 0.000 2.365 182 Q HA 0.535 4.875 4.340 0.001 0.000 0.269 182 Q C -1.215 174.860 176.000 0.125 0.000 1.061 182 Q CA -0.998 54.887 55.803 0.138 0.000 0.816 182 Q CB 2.496 31.338 28.738 0.172 0.000 1.325 182 Q HN 0.391 nan 8.270 nan 0.000 0.446 183 R N 1.330 121.890 120.500 0.101 0.000 2.711 183 R HA 0.443 4.783 4.340 0.001 0.000 0.284 183 R C -0.985 175.361 176.300 0.077 0.000 0.968 183 R CA -1.196 54.958 56.100 0.089 0.000 0.924 183 R CB 1.089 31.429 30.300 0.066 0.000 1.162 183 R HN 0.478 nan 8.270 nan 0.000 0.465 184 L N 3.214 124.491 121.223 0.090 0.000 2.325 184 L HA 0.198 4.539 4.340 0.001 0.000 0.284 184 L C -0.266 176.629 176.870 0.041 0.000 1.089 184 L CA -0.347 54.533 54.840 0.066 0.000 0.836 184 L CB 0.853 42.980 42.059 0.112 0.000 1.184 184 L HN 0.471 nan 8.230 nan 0.000 0.444 185 V N 4.338 124.261 119.914 0.015 0.000 2.547 185 V HA 0.627 4.747 4.120 0.001 0.000 0.299 185 V C -0.821 175.279 176.094 0.010 0.000 1.040 185 V CA -0.900 61.408 62.300 0.014 0.000 0.913 185 V CB 1.780 33.607 31.823 0.007 0.000 0.992 185 V HN 0.684 nan 8.190 nan 0.000 0.449 186 L N 5.301 126.533 121.223 0.016 0.000 2.305 186 L HA 0.930 5.271 4.340 0.001 0.000 0.284 186 L C 0.150 177.028 176.870 0.013 0.000 1.013 186 L CA -0.230 54.620 54.840 0.017 0.000 0.819 186 L CB 0.891 42.962 42.059 0.021 0.000 1.227 186 L HN 1.149 nan 8.230 nan 0.000 0.417 187 A N 4.518 127.345 122.820 0.012 0.000 2.342 187 A HA 0.720 5.040 4.320 0.001 0.000 0.323 187 A C -0.850 176.743 177.584 0.015 0.000 1.125 187 A CA -0.559 51.484 52.037 0.011 0.000 0.785 187 A CB 0.997 20.000 19.000 0.005 0.000 1.221 187 A HN 0.720 nan 8.150 nan 0.000 0.463 188 E N 2.013 122.221 120.200 0.014 0.000 2.199 188 E HA 0.343 4.693 4.350 0.001 0.000 0.265 188 E C -0.809 175.800 176.600 0.014 0.000 0.882 188 E CA -0.604 55.806 56.400 0.016 0.000 0.759 188 E CB 1.104 30.813 29.700 0.015 0.000 1.148 188 E HN 0.586 nan 8.360 nan 0.000 0.412 189 K N 4.065 124.475 120.400 0.016 0.000 2.297 189 K HA 0.250 4.571 4.320 0.001 0.000 0.286 189 K C -0.614 175.993 176.600 0.012 0.000 1.053 189 K CA -0.225 56.070 56.287 0.013 0.000 0.940 189 K CB 0.654 33.163 32.500 0.016 0.000 1.019 189 K HN 0.468 nan 8.250 nan 0.000 0.475 190 R N 3.171 123.676 120.500 0.008 0.000 2.521 190 R HA 0.210 4.550 4.340 0.001 0.000 0.295 190 R C -0.023 176.280 176.300 0.005 0.000 1.183 190 R CA 0.079 56.183 56.100 0.007 0.000 0.957 190 R CB 1.483 31.787 30.300 0.007 0.000 1.171 190 R HN 1.070 nan 8.270 nan 0.000 0.494 191 G N 2.831 111.633 108.800 0.004 0.000 2.536 191 G HA2 -0.383 3.578 3.960 0.001 0.000 0.280 191 G HA3 -0.383 3.578 3.960 0.001 0.000 0.280 191 G C 0.268 175.169 174.900 0.001 0.000 1.152 191 G CA 0.501 45.602 45.100 0.002 0.000 0.970 191 G HN 0.704 nan 8.290 nan 0.000 0.549 192 D N 2.066 122.466 120.400 0.001 0.000 2.325 192 D HA 0.153 4.793 4.640 0.001 0.000 0.225 192 D C 0.816 177.117 176.300 0.001 0.000 1.096 192 D CA 1.007 55.007 54.000 0.000 0.000 0.844 192 D CB -0.200 40.600 40.800 -0.001 0.000 0.925 192 D HN 0.944 nan 8.370 nan 0.000 0.513 193 E N 0.202 120.403 120.200 0.002 0.000 2.221 193 E HA 0.566 4.917 4.350 0.001 0.000 0.268 193 E C -0.946 175.656 176.600 0.004 0.000 0.933 193 E CA -1.065 55.337 56.400 0.003 0.000 0.809 193 E CB 1.864 31.566 29.700 0.003 0.000 1.190 193 E HN -0.090 nan 8.360 nan 0.000 0.406 194 I N 2.228 122.800 120.570 0.004 0.000 2.433 194 I HA 0.295 4.465 4.170 0.001 0.000 0.292 194 I C -0.507 175.614 176.117 0.005 0.000 1.001 194 I CA -0.628 60.675 61.300 0.005 0.000 1.119 194 I CB 1.630 39.633 38.000 0.003 0.000 1.289 194 I HN 0.507 nan 8.210 nan 0.000 0.438 195 I N 6.935 127.509 120.570 0.007 0.000 2.312 195 I HA 0.390 4.560 4.170 0.001 0.000 0.290 195 I C -0.428 175.694 176.117 0.008 0.000 1.008 195 I CA -0.199 61.106 61.300 0.008 0.000 1.226 195 I CB 0.617 38.622 38.000 0.008 0.000 1.371 195 I HN 0.311 nan 8.210 nan 0.000 0.468 196 I N 6.758 127.333 120.570 0.008 0.000 2.378 196 I HA 0.387 4.558 4.170 0.001 0.000 0.291 196 I C -0.141 175.982 176.117 0.011 0.000 0.992 196 I CA -0.753 60.552 61.300 0.009 0.000 1.154 196 I CB 1.667 39.671 38.000 0.007 0.000 1.315 196 I HN 0.526 nan 8.210 nan 0.000 0.448 197 K N 5.714 126.123 120.400 0.014 0.000 2.292 197 K HA 0.215 4.535 4.320 0.001 0.000 0.257 197 K C -0.829 175.784 176.600 0.021 0.000 0.940 197 K CA -0.617 55.680 56.287 0.016 0.000 0.811 197 K CB 1.675 34.185 32.500 0.017 0.000 1.120 197 K HN 0.585 nan 8.250 nan 0.000 0.428 198 D N 3.718 124.132 120.400 0.023 0.000 2.343 198 D HA 0.061 4.701 4.640 0.001 0.000 0.255 198 D C -0.263 176.058 176.300 0.034 0.000 1.187 198 D CA -0.214 53.803 54.000 0.030 0.000 0.875 198 D CB 0.752 41.570 40.800 0.030 0.000 1.136 198 D HN 0.549 nan 8.370 nan 0.000 0.469 199 C N 3.404 122.731 119.300 0.044 0.000 2.881 199 C HA 0.560 5.020 4.460 0.001 0.000 0.290 199 C C 0.856 175.887 174.990 0.068 0.000 1.362 199 C CA 0.135 59.185 59.018 0.053 0.000 1.757 199 C CB -0.881 26.895 27.740 0.059 0.000 2.265 199 C HN 0.844 nan 8.230 nan 0.000 0.600 200 G N 2.315 111.155 108.800 0.067 0.000 2.515 200 G HA2 0.034 3.994 3.960 0.001 0.000 0.686 200 G HA3 0.034 3.994 3.960 0.001 0.000 0.686 200 G C -3.308 171.649 174.900 0.094 0.000 1.274 200 G CA -1.004 44.141 45.100 0.075 0.000 0.874 200 G HN -0.035 nan 8.290 nan 0.000 0.631 201 P HA 0.576 nan 4.420 nan 0.000 0.278 201 P C 0.126 177.507 177.300 0.135 0.000 1.238 201 P CA 0.130 63.292 63.100 0.104 0.000 0.794 201 P CB 1.631 33.380 31.700 0.082 0.000 0.955 202 V N -1.757 118.257 119.914 0.166 0.000 3.202 202 V HA 0.964 5.085 4.120 0.001 0.000 0.306 202 V C -1.449 174.760 176.094 0.192 0.000 1.283 202 V CA -1.469 60.954 62.300 0.205 0.000 1.065 202 V CB 1.504 33.562 31.823 0.391 0.000 1.079 202 V HN 0.683 nan 8.190 nan 0.000 0.448 203 A N 1.032 123.930 122.820 0.130 0.000 2.476 203 A HA 0.885 5.206 4.320 0.001 0.000 0.280 203 A C -1.422 176.183 177.584 0.034 0.000 1.081 203 A CA -0.244 51.864 52.037 0.118 0.000 0.753 203 A CB 0.686 19.715 19.000 0.049 0.000 1.248 203 A HN 0.855 nan 8.150 nan 0.000 0.424 204 F N 1.095 121.070 119.950 0.042 0.000 2.575 204 F HA 0.615 5.142 4.527 0.001 0.000 0.330 204 F C 0.835 176.650 175.800 0.024 0.000 1.056 204 F CA -0.774 57.249 58.000 0.037 0.000 0.964 204 F CB 2.006 41.040 39.000 0.056 0.000 1.258 204 F HN 0.565 nan 8.300 nan 0.000 0.484 205 V N 0.236 120.278 119.914 0.213 0.000 2.963 205 V HA 0.291 4.412 4.120 0.001 0.000 0.306 205 V C -2.626 173.538 176.094 0.117 0.000 1.077 205 V CA -1.807 60.559 62.300 0.109 0.000 1.124 205 V CB -0.084 31.785 31.823 0.078 0.000 0.987 205 V HN 0.462 nan 8.190 nan 0.000 0.487 206 P HA 0.172 nan 4.420 nan 0.000 0.264 206 P C -0.562 176.842 177.300 0.174 0.000 1.193 206 P CA -0.137 62.981 63.100 0.030 0.000 0.763 206 P CB 0.335 31.846 31.700 -0.316 0.000 0.810 207 L N 6.113 127.520 121.223 0.307 0.000 2.342 207 L HA 0.170 4.511 4.340 0.001 0.000 0.285 207 L C -0.732 176.279 176.870 0.235 0.000 1.095 207 L CA 0.028 54.981 54.840 0.189 0.000 0.843 207 L CB 0.036 42.141 42.059 0.077 0.000 1.201 207 L HN 0.052 nan 8.230 nan 0.000 0.445 208 V N 5.875 125.877 119.914 0.146 0.000 2.407 208 V HA 0.934 5.055 4.120 0.001 0.000 0.278 208 V C 0.665 176.794 176.094 0.058 0.000 1.037 208 V CA 0.293 62.670 62.300 0.128 0.000 0.900 208 V CB 0.515 32.392 31.823 0.090 0.000 0.983 208 V HN 1.010 nan 8.190 nan 0.000 0.459 209 G N 3.716 112.541 108.800 0.042 0.000 2.320 209 G HA2 0.226 4.186 3.960 0.001 0.000 0.296 209 G HA3 0.226 4.186 3.960 0.001 0.000 0.296 209 G C 0.133 175.031 174.900 -0.003 0.000 1.306 209 G CA -0.043 45.063 45.100 0.011 0.000 0.836 209 G HN 0.567 nan 8.290 nan 0.000 0.517 210 K N -0.453 119.941 120.400 -0.010 0.000 2.103 210 K HA -0.077 4.243 4.320 0.001 0.000 0.207 210 K C 0.815 177.395 176.600 -0.033 0.000 1.048 210 K CA 1.821 58.099 56.287 -0.016 0.000 0.930 210 K CB 0.051 32.543 32.500 -0.013 0.000 0.716 210 K HN 0.298 nan 8.250 nan 0.000 0.444 211 E N -0.078 120.095 120.200 -0.045 0.000 2.569 211 E HA 0.172 4.523 4.350 0.001 0.000 0.205 211 E C 0.229 176.764 176.600 -0.108 0.000 1.006 211 E CA 0.003 56.362 56.400 -0.067 0.000 0.985 211 E CB 1.293 30.959 29.700 -0.057 0.000 1.060 211 E HN 0.464 nan 8.360 nan 0.000 0.460 212 G N -0.212 108.521 108.800 -0.112 0.000 3.291 212 G HA2 0.369 4.330 3.960 0.001 0.000 0.173 212 G HA3 0.369 4.330 3.960 0.001 0.000 0.173 212 G C -0.849 173.916 174.900 -0.225 0.000 1.099 212 G CA -0.667 44.312 45.100 -0.201 0.000 0.794 212 G HN -0.004 nan 8.290 nan 0.000 0.651 213 F N 2.476 122.403 119.950 -0.038 0.000 2.484 213 F HA 0.258 4.785 4.527 0.001 0.000 0.360 213 F C 1.528 177.311 175.800 -0.028 0.000 1.101 213 F CA -0.724 57.252 58.000 -0.040 0.000 1.251 213 F CB 0.907 39.881 39.000 -0.042 0.000 1.132 213 F HN 0.372 nan 8.300 nan 0.000 0.570 214 Q N 0.000 119.907 119.800 0.178 0.000 2.315 214 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 214 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 214 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 214 Q HN 0.000 nan 8.270 nan 0.000 0.481