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 3csh_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.105 177.300 -0.325 0.000 1.155 1 P CA 0.000 62.679 63.100 -0.702 0.000 0.800 1 P CB 0.000 31.278 31.700 -0.703 0.000 0.726 2 P HA 0.293 nan 4.420 nan 0.000 0.274 2 P C -1.171 175.938 177.300 -0.319 0.000 1.237 2 P CA 0.070 62.988 63.100 -0.304 0.000 0.793 2 P CB 0.445 32.060 31.700 -0.141 0.000 0.977 3 Y N -0.659 119.603 120.300 -0.063 0.000 2.360 3 Y HA 0.447 5.001 4.550 0.007 0.000 0.337 3 Y C 0.783 176.569 175.900 -0.190 0.000 1.039 3 Y CA -0.325 57.642 58.100 -0.221 0.000 1.109 3 Y CB 1.540 39.978 38.460 -0.037 0.000 1.201 3 Y HN 0.190 nan 8.280 nan 0.000 0.458 4 T N 2.758 117.150 114.554 -0.270 0.000 2.881 4 T HA 0.513 4.867 4.350 0.007 0.000 0.290 4 T C -1.021 173.577 174.700 -0.171 0.000 1.000 4 T CA -0.684 61.345 62.100 -0.119 0.000 0.978 4 T CB 1.301 70.103 68.868 -0.109 0.000 0.997 4 T HN 0.269 nan 8.240 nan 0.000 0.443 5 V N 3.718 123.705 119.914 0.122 0.000 2.370 5 V HA 0.454 4.578 4.120 0.007 0.000 0.283 5 V C -0.213 175.966 176.094 0.143 0.000 1.023 5 V CA -0.689 61.727 62.300 0.194 0.000 0.857 5 V CB 1.545 33.531 31.823 0.272 0.000 0.985 5 V HN 0.736 nan 8.190 nan 0.000 0.443 6 V N 6.306 126.278 119.914 0.096 0.000 2.357 6 V HA 0.598 4.722 4.120 0.007 0.000 0.284 6 V C -0.786 175.363 176.094 0.092 0.000 1.018 6 V CA -0.494 61.847 62.300 0.069 0.000 0.841 6 V CB 1.025 32.868 31.823 0.033 0.000 0.991 6 V HN 0.772 nan 8.190 nan 0.000 0.437 7 Y N 4.251 124.454 120.300 -0.163 0.000 2.713 7 Y HA 0.615 5.168 4.550 0.006 0.000 0.335 7 Y C -0.709 174.987 175.900 -0.339 0.000 1.222 7 Y CA -2.047 55.871 58.100 -0.303 0.000 1.061 7 Y CB 1.417 39.825 38.460 -0.088 0.000 1.314 7 Y HN 0.491 nan 8.280 nan 0.000 0.453 8 F N 4.043 123.633 119.950 -0.600 0.000 2.485 8 F HA 0.292 4.823 4.527 0.006 0.000 0.327 8 F C -1.665 173.942 175.800 -0.321 0.000 1.203 8 F CA -1.661 56.042 58.000 -0.496 0.000 1.295 8 F CB -0.101 38.501 39.000 -0.664 0.000 1.191 8 F HN 0.181 nan 8.300 nan 0.000 0.588 9 P HA 0.175 nan 4.420 nan 0.000 0.231 9 P C -1.029 176.283 177.300 0.021 0.000 1.811 9 P CA 0.199 63.324 63.100 0.042 0.000 1.051 9 P CB -0.012 31.713 31.700 0.042 0.000 1.951 10 V N -0.291 119.644 119.914 0.034 0.000 3.188 10 V HA 0.472 4.596 4.120 0.007 0.000 0.305 10 V C 1.246 177.461 176.094 0.203 0.000 1.232 10 V CA -1.185 61.152 62.300 0.062 0.000 1.043 10 V CB 2.398 34.235 31.823 0.022 0.000 1.068 10 V HN 0.011 nan 8.190 nan 0.000 0.439 11 R N 1.489 122.075 120.500 0.144 0.000 2.060 11 R HA 0.278 4.622 4.340 0.007 0.000 0.225 11 R C 1.715 178.190 176.300 0.292 0.000 1.155 11 R CA 1.469 57.668 56.100 0.165 0.000 0.930 11 R CB -0.857 29.443 30.300 0.000 0.000 0.829 11 R HN 1.480 nan 8.270 nan 0.000 0.433 12 G N 1.035 109.992 108.800 0.262 0.000 2.661 12 G HA2 -0.410 3.554 3.960 0.007 0.000 0.327 12 G HA3 -0.410 3.554 3.960 0.007 0.000 0.327 12 G C 0.519 175.545 174.900 0.208 0.000 1.320 12 G CA 0.923 46.214 45.100 0.319 0.000 0.997 12 G HN 0.422 nan 8.290 nan 0.000 0.543 13 R N -0.768 119.834 120.500 0.169 0.000 2.310 13 R HA 0.251 4.595 4.340 0.007 0.000 0.202 13 R C 1.784 177.940 176.300 -0.240 0.000 0.933 13 R CA 0.631 56.710 56.100 -0.035 0.000 1.054 13 R CB -0.286 30.003 30.300 -0.017 0.000 0.985 13 R HN 0.392 nan 8.270 nan 0.000 0.489 14 C N -0.834 118.281 119.300 -0.309 0.000 3.070 14 C HA 0.294 4.758 4.460 0.007 0.000 0.280 14 C C 2.408 177.349 174.990 -0.081 0.000 1.264 14 C CA -0.176 58.660 59.018 -0.304 0.000 1.690 14 C CB 0.085 27.576 27.740 -0.415 0.000 2.049 14 C HN 0.542 nan 8.230 nan 0.000 0.636 15 A N 1.293 124.139 122.820 0.043 0.000 1.883 15 A HA -0.007 4.317 4.320 0.007 0.000 0.217 15 A C 2.353 179.989 177.584 0.087 0.000 1.186 15 A CA 2.180 54.318 52.037 0.168 0.000 0.624 15 A CB -0.820 18.312 19.000 0.220 0.000 0.822 15 A HN 0.543 nan 8.150 nan 0.000 0.444 16 A N 0.190 123.015 122.820 0.009 0.000 1.873 16 A HA 0.020 4.344 4.320 0.007 0.000 0.215 16 A C 2.139 179.613 177.584 -0.183 0.000 1.186 16 A CA 1.726 53.750 52.037 -0.020 0.000 0.616 16 A CB -0.815 18.189 19.000 0.006 0.000 0.823 16 A HN 1.074 nan 8.150 nan 0.000 0.442 17 L N -1.714 119.350 121.223 -0.267 0.000 2.141 17 L HA 0.015 4.359 4.340 0.007 0.000 0.209 17 L C 2.131 178.633 176.870 -0.613 0.000 1.094 17 L CA 1.952 56.520 54.840 -0.454 0.000 0.763 17 L CB -0.701 41.056 42.059 -0.502 0.000 0.908 17 L HN 0.176 nan 8.230 nan 0.000 0.437 18 R N -0.291 119.907 120.500 -0.503 0.000 2.075 18 R HA 0.016 4.360 4.340 0.007 0.000 0.232 18 R C 2.313 178.075 176.300 -0.897 0.000 1.126 18 R CA 1.940 57.614 56.100 -0.710 0.000 0.963 18 R CB -0.490 29.718 30.300 -0.153 0.000 0.858 18 R HN 0.405 nan 8.270 nan 0.000 0.435 19 M N 0.478 119.745 119.600 -0.556 0.000 2.108 19 M HA -0.197 4.287 4.480 0.007 0.000 0.261 19 M C 2.394 178.266 176.300 -0.714 0.000 1.066 19 M CA 1.559 56.572 55.300 -0.479 0.000 1.107 19 M CB -0.396 32.171 32.600 -0.056 0.000 1.356 19 M HN 0.249 nan 8.290 nan 0.000 0.406 20 L N 0.695 121.314 121.223 -1.006 0.000 1.989 20 L HA -0.254 4.090 4.340 0.007 0.000 0.211 20 L C 2.276 178.632 176.870 -0.857 0.000 1.071 20 L CA 1.553 55.521 54.840 -1.453 0.000 0.749 20 L CB -0.253 41.145 42.059 -1.102 0.000 0.890 20 L HN 0.261 nan 8.230 nan 0.000 0.431 21 L N -0.296 120.440 121.223 -0.812 0.000 2.046 21 L HA -0.207 4.137 4.340 0.007 0.000 0.208 21 L C 2.847 179.495 176.870 -0.369 0.000 1.077 21 L CA 1.227 55.670 54.840 -0.661 0.000 0.747 21 L CB -0.840 40.554 42.059 -1.107 0.000 0.896 21 L HN 0.388 nan 8.230 nan 0.000 0.432 22 A N -0.166 122.390 122.820 -0.440 0.000 1.877 22 A HA -0.288 4.036 4.320 0.007 0.000 0.216 22 A C 1.999 179.539 177.584 -0.074 0.000 1.186 22 A CA 2.151 54.126 52.037 -0.104 0.000 0.620 22 A CB -0.691 18.120 19.000 -0.316 0.000 0.822 22 A HN 0.418 nan 8.150 nan 0.000 0.443 23 D N -1.053 119.250 120.400 -0.161 0.000 2.178 23 D HA -0.106 4.538 4.640 0.007 0.000 0.201 23 D C 1.744 178.038 176.300 -0.011 0.000 0.980 23 D CA 0.952 54.936 54.000 -0.027 0.000 0.842 23 D CB -0.013 40.840 40.800 0.089 0.000 0.948 23 D HN 0.306 nan 8.370 nan 0.000 0.472 24 Q N -0.586 119.164 119.800 -0.083 0.000 2.365 24 Q HA 0.199 4.543 4.340 0.007 0.000 0.203 24 Q C 1.189 177.195 176.000 0.010 0.000 0.929 24 Q CA 0.626 56.406 55.803 -0.038 0.000 0.948 24 Q CB 0.481 29.162 28.738 -0.095 0.000 1.043 24 Q HN 0.378 nan 8.270 nan 0.000 0.505 25 G N 1.569 110.388 108.800 0.032 0.000 2.225 25 G HA2 -0.242 3.722 3.960 0.007 0.000 0.267 25 G HA3 -0.242 3.722 3.960 0.007 0.000 0.267 25 G C 0.079 175.046 174.900 0.112 0.000 1.024 25 G CA 0.155 45.299 45.100 0.073 0.000 0.784 25 G HN 0.201 nan 8.290 nan 0.000 0.507 26 Q N -0.043 119.845 119.800 0.147 0.000 2.260 26 Q HA 0.591 4.935 4.340 0.007 0.000 0.242 26 Q C 0.307 176.531 176.000 0.374 0.000 0.932 26 Q CA -0.082 55.870 55.803 0.249 0.000 0.891 26 Q CB 1.492 30.387 28.738 0.262 0.000 1.222 26 Q HN 0.287 nan 8.270 nan 0.000 0.453 27 S N 1.297 117.208 115.700 0.352 0.000 2.565 27 S HA 0.715 5.189 4.470 0.007 0.000 0.290 27 S C -0.740 174.172 174.600 0.520 0.000 1.150 27 S CA -0.766 57.620 58.200 0.310 0.000 1.058 27 S CB 0.637 63.907 63.200 0.117 0.000 1.032 27 S HN 0.580 nan 8.310 nan 0.000 0.510 28 W N 1.367 122.726 121.300 0.099 0.000 3.074 28 W HA 0.754 5.418 4.660 0.006 0.000 0.332 28 W C -1.478 175.075 176.519 0.056 0.000 1.253 28 W CA -1.123 56.286 57.345 0.107 0.000 1.180 28 W CB 0.657 30.199 29.460 0.138 0.000 1.445 28 W HN 0.460 nan 8.180 nan 0.000 0.573 29 K N 1.781 122.272 120.400 0.152 0.000 2.213 29 K HA 0.307 4.631 4.320 0.007 0.000 0.270 29 K C -0.579 176.108 176.600 0.146 0.000 1.002 29 K CA -0.144 56.159 56.287 0.027 0.000 0.868 29 K CB 1.263 33.779 32.500 0.026 0.000 1.093 29 K HN 0.402 nan 8.250 nan 0.000 0.454 30 E N 3.108 123.347 120.200 0.066 0.000 2.167 30 E HA 0.067 4.421 4.350 0.007 0.000 0.284 30 E C -0.870 175.785 176.600 0.092 0.000 1.016 30 E CA -0.411 56.081 56.400 0.154 0.000 0.817 30 E CB 1.539 31.328 29.700 0.149 0.000 1.080 30 E HN 0.486 nan 8.360 nan 0.000 0.397 31 E N 2.674 122.933 120.200 0.098 0.000 2.035 31 E HA 0.178 4.532 4.350 0.007 0.000 0.271 31 E C -1.122 175.516 176.600 0.064 0.000 0.953 31 E CA -0.585 55.852 56.400 0.063 0.000 0.777 31 E CB 0.647 30.375 29.700 0.045 0.000 1.104 31 E HN 0.105 nan 8.360 nan 0.000 0.408 32 V N 5.049 124.998 119.914 0.059 0.000 2.488 32 V HA 0.180 4.304 4.120 0.007 0.000 0.277 32 V C -0.034 176.081 176.094 0.034 0.000 1.046 32 V CA -0.584 61.747 62.300 0.052 0.000 0.986 32 V CB 1.274 33.133 31.823 0.060 0.000 0.989 32 V HN 0.429 nan 8.190 nan 0.000 0.475 33 V N 5.152 125.059 119.914 -0.011 0.000 2.350 33 V HA 0.349 4.473 4.120 0.007 0.000 0.276 33 V C 0.635 176.809 176.094 0.132 0.000 1.028 33 V CA -0.501 61.811 62.300 0.019 0.000 0.860 33 V CB 1.647 33.400 31.823 -0.117 0.000 0.990 33 V HN 1.037 nan 8.190 nan 0.000 0.453 34 T N 1.851 116.503 114.554 0.163 0.000 2.868 34 T HA 0.318 4.672 4.350 0.007 0.000 0.292 34 T C 1.330 176.192 174.700 0.270 0.000 1.028 34 T CA -0.500 61.709 62.100 0.180 0.000 1.059 34 T CB 1.508 70.446 68.868 0.117 0.000 0.991 34 T HN 0.201 nan 8.240 nan 0.000 0.531 35 V N 1.141 121.170 119.914 0.192 0.000 2.324 35 V HA -0.182 3.942 4.120 0.007 0.000 0.250 35 V C 2.783 179.004 176.094 0.212 0.000 1.060 35 V CA 2.347 64.748 62.300 0.168 0.000 1.042 35 V CB -1.185 30.656 31.823 0.030 0.000 0.650 35 V HN 1.072 nan 8.190 nan 0.000 0.450 36 E N 0.196 120.483 120.200 0.145 0.000 2.058 36 E HA -0.235 4.119 4.350 0.007 0.000 0.194 36 E C 2.266 178.949 176.600 0.140 0.000 0.997 36 E CA 1.975 58.444 56.400 0.116 0.000 0.801 36 E CB -0.182 29.564 29.700 0.078 0.000 0.746 36 E HN 0.635 nan 8.360 nan 0.000 0.450 37 T N 0.618 115.274 114.554 0.169 0.000 2.746 37 T HA -0.193 4.161 4.350 0.007 0.000 0.267 37 T C 1.214 176.056 174.700 0.237 0.000 1.039 37 T CA 1.183 63.386 62.100 0.172 0.000 1.142 37 T CB -0.464 68.507 68.868 0.172 0.000 0.866 37 T HN 0.437 nan 8.240 nan 0.000 0.444 38 W N 1.807 123.186 121.300 0.131 0.000 2.358 38 W HA -0.145 4.517 4.660 0.004 0.000 0.303 38 W C 1.975 178.556 176.519 0.102 0.000 1.208 38 W CA 1.085 58.530 57.345 0.167 0.000 1.274 38 W CB -0.157 29.507 29.460 0.340 0.000 1.138 38 W HN 0.376 nan 8.180 nan 0.000 0.515 39 Q N -0.102 119.793 119.800 0.160 0.000 2.291 39 Q HA -0.217 4.127 4.340 0.007 0.000 0.205 39 Q C 2.083 178.058 176.000 -0.042 0.000 0.970 39 Q CA 1.103 56.923 55.803 0.028 0.000 0.876 39 Q CB -0.397 28.386 28.738 0.075 0.000 0.935 39 Q HN 0.279 nan 8.270 nan 0.000 0.455 40 E N -0.023 120.163 120.200 -0.024 0.000 2.204 40 E HA -0.191 4.163 4.350 0.007 0.000 0.195 40 E C 1.246 177.784 176.600 -0.103 0.000 0.990 40 E CA 1.321 57.695 56.400 -0.043 0.000 0.821 40 E CB 0.033 29.727 29.700 -0.010 0.000 0.750 40 E HN 0.484 nan 8.360 nan 0.000 0.477 41 G N 0.121 108.800 108.800 -0.200 0.000 2.258 41 G HA2 -0.359 3.605 3.960 0.007 0.000 0.233 41 G HA3 -0.359 3.605 3.960 0.007 0.000 0.233 41 G C 1.187 175.935 174.900 -0.254 0.000 1.006 41 G CA 1.100 46.035 45.100 -0.276 0.000 0.620 41 G HN 0.417 nan 8.290 nan 0.000 0.511 42 S N -0.232 115.372 115.700 -0.160 0.000 2.345 42 S HA 0.021 4.495 4.470 0.007 0.000 0.220 42 S C 2.375 176.912 174.600 -0.105 0.000 1.031 42 S CA 2.087 60.224 58.200 -0.106 0.000 0.996 42 S CB -0.215 62.954 63.200 -0.053 0.000 0.882 42 S HN 1.068 nan 8.310 nan 0.000 0.445 43 L N 2.285 123.454 121.223 -0.091 0.000 2.017 43 L HA -0.018 4.326 4.340 0.007 0.000 0.208 43 L C 2.379 179.191 176.870 -0.097 0.000 1.073 43 L CA 2.444 57.278 54.840 -0.009 0.000 0.745 43 L CB -0.967 41.174 42.059 0.137 0.000 0.894 43 L HN 0.373 nan 8.230 nan 0.000 0.432 44 K N -0.528 119.572 120.400 -0.500 0.000 2.020 44 K HA -0.253 4.071 4.320 0.007 0.000 0.212 44 K C 1.982 178.441 176.600 -0.234 0.000 1.050 44 K CA 1.822 57.718 56.287 -0.652 0.000 0.929 44 K CB -0.425 31.336 32.500 -1.232 0.000 0.714 44 K HN 0.460 nan 8.250 nan 0.000 0.443 45 A N 0.778 123.471 122.820 -0.212 0.000 1.978 45 A HA -0.179 4.145 4.320 0.007 0.000 0.220 45 A C 2.068 179.600 177.584 -0.086 0.000 1.170 45 A CA 2.300 54.263 52.037 -0.124 0.000 0.636 45 A CB -0.716 18.220 19.000 -0.107 0.000 0.810 45 A HN 0.620 nan 8.150 nan 0.000 0.448 46 S N -2.057 113.608 115.700 -0.057 0.000 2.562 46 S HA 0.059 4.533 4.470 0.007 0.000 0.221 46 S C 0.603 175.185 174.600 -0.031 0.000 0.975 46 S CA 0.157 58.343 58.200 -0.023 0.000 0.918 46 S CB -1.050 62.164 63.200 0.024 0.000 0.772 46 S HN 0.434 nan 8.310 nan 0.000 0.531 47 C N 2.342 121.610 119.300 -0.053 0.000 2.527 47 C HA 0.401 4.865 4.460 0.007 0.000 0.396 47 C C 1.846 176.523 174.990 -0.523 0.000 1.289 47 C CA -0.744 58.139 59.018 -0.226 0.000 2.047 47 C CB 0.284 28.070 27.740 0.078 0.000 2.568 47 C HN 0.624 nan 8.230 nan 0.000 0.573 48 L N 3.401 123.925 121.223 -1.164 0.000 1.990 48 L HA -0.158 4.186 4.340 0.007 0.000 0.213 48 L C 1.252 177.704 176.870 -0.697 0.000 1.072 48 L CA 2.318 56.609 54.840 -0.914 0.000 0.755 48 L CB -0.563 40.812 42.059 -1.140 0.000 0.889 48 L HN 0.796 nan 8.230 nan 0.000 0.432 49 Y N -0.308 119.828 120.300 -0.273 0.000 2.658 49 Y HA 0.479 5.031 4.550 0.004 0.000 0.276 49 Y C 1.609 177.503 175.900 -0.011 0.000 1.167 49 Y CA -0.224 57.822 58.100 -0.089 0.000 1.230 49 Y CB -0.222 38.221 38.460 -0.028 0.000 1.144 49 Y HN 0.251 nan 8.280 nan 0.000 0.529 50 G N 0.483 109.323 108.800 0.068 0.000 2.203 50 G HA2 -0.265 3.699 3.960 0.007 0.000 0.263 50 G HA3 -0.265 3.699 3.960 0.007 0.000 0.263 50 G C 0.021 175.169 174.900 0.413 0.000 1.012 50 G CA 0.293 45.491 45.100 0.163 0.000 0.749 50 G HN 0.429 nan 8.290 nan 0.000 0.512 51 Q N -1.442 118.599 119.800 0.400 0.000 2.495 51 Q HA 0.757 5.101 4.340 0.007 0.000 0.287 51 Q C -0.188 176.028 176.000 0.360 0.000 1.078 51 Q CA -0.990 55.068 55.803 0.426 0.000 0.793 51 Q CB 1.994 30.909 28.738 0.295 0.000 1.459 51 Q HN 0.238 nan 8.270 nan 0.000 0.422 52 L N 1.684 123.008 121.223 0.167 0.000 2.334 52 L HA 0.604 4.948 4.340 0.007 0.000 0.270 52 L C -2.109 174.903 176.870 0.236 0.000 1.018 52 L CA -2.057 52.862 54.840 0.131 0.000 0.811 52 L CB 1.232 43.145 42.059 -0.243 0.000 1.271 52 L HN 0.413 nan 8.230 nan 0.000 0.443 53 P HA 0.142 nan 4.420 nan 0.000 0.274 53 P C -1.441 175.913 177.300 0.089 0.000 1.231 53 P CA -0.437 62.677 63.100 0.025 0.000 0.790 53 P CB 1.270 32.817 31.700 -0.255 0.000 0.951 54 K N 1.758 122.184 120.400 0.042 0.000 2.207 54 K HA 0.532 4.856 4.320 0.007 0.000 0.255 54 K C -1.786 174.790 176.600 -0.039 0.000 0.941 54 K CA -0.692 55.513 56.287 -0.137 0.000 0.825 54 K CB 1.002 33.453 32.500 -0.081 0.000 1.119 54 K HN 0.356 nan 8.250 nan 0.000 0.430 55 F N 2.227 121.992 119.950 -0.309 0.000 2.578 55 F HA 0.322 4.853 4.527 0.006 0.000 0.311 55 F C -1.188 174.513 175.800 -0.166 0.000 1.094 55 F CA -0.509 57.378 58.000 -0.189 0.000 0.923 55 F CB 2.312 41.199 39.000 -0.189 0.000 1.230 55 F HN 0.527 nan 8.300 nan 0.000 0.450 56 Q N 3.581 123.021 119.800 -0.601 0.000 2.333 56 Q HA 0.355 4.699 4.340 0.007 0.000 0.267 56 Q C -1.955 173.754 176.000 -0.485 0.000 1.012 56 Q CA -0.451 55.114 55.803 -0.397 0.000 0.824 56 Q CB 1.629 30.217 28.738 -0.251 0.000 1.290 56 Q HN 0.542 nan 8.270 nan 0.000 0.449 57 D N 3.296 123.601 120.400 -0.159 0.000 2.389 57 D HA 0.459 5.103 4.640 0.007 0.000 0.256 57 D C 0.590 176.875 176.300 -0.026 0.000 1.239 57 D CA 0.743 54.756 54.000 0.022 0.000 0.925 57 D CB 0.432 41.454 40.800 0.370 0.000 1.145 57 D HN 0.703 nan 8.370 nan 0.000 0.542 58 G N 4.432 113.176 108.800 -0.094 0.000 2.660 58 G HA2 -0.354 3.610 3.960 0.007 0.000 0.321 58 G HA3 -0.354 3.610 3.960 0.007 0.000 0.321 58 G C 0.699 175.565 174.900 -0.057 0.000 1.246 58 G CA 0.578 45.633 45.100 -0.074 0.000 1.000 58 G HN 0.555 nan 8.290 nan 0.000 0.550 59 D N 0.622 121.001 120.400 -0.034 0.000 2.340 59 D HA 0.185 4.829 4.640 0.007 0.000 0.220 59 D C 0.784 177.068 176.300 -0.027 0.000 1.039 59 D CA 0.145 54.128 54.000 -0.029 0.000 0.866 59 D CB 0.297 41.086 40.800 -0.018 0.000 0.913 59 D HN 0.203 nan 8.370 nan 0.000 0.523 60 L N 1.289 122.495 121.223 -0.029 0.000 2.265 60 L HA 0.251 4.595 4.340 0.007 0.000 0.288 60 L C -0.361 176.469 176.870 -0.067 0.000 1.058 60 L CA 0.114 54.930 54.840 -0.040 0.000 0.809 60 L CB 1.530 43.564 42.059 -0.042 0.000 1.179 60 L HN -0.313 nan 8.230 nan 0.000 0.429 61 T N 6.550 121.062 114.554 -0.070 0.000 2.771 61 T HA 0.625 4.978 4.350 0.007 0.000 0.281 61 T C -0.313 174.299 174.700 -0.146 0.000 0.982 61 T CA -0.321 61.706 62.100 -0.122 0.000 0.978 61 T CB 0.765 69.576 68.868 -0.095 0.000 0.930 61 T HN 0.431 nan 8.240 nan 0.000 0.447 62 L N 2.906 123.995 121.223 -0.224 0.000 2.341 62 L HA 0.685 5.029 4.340 0.007 0.000 0.267 62 L C -1.163 175.433 176.870 -0.457 0.000 1.009 62 L CA -1.163 53.563 54.840 -0.188 0.000 0.819 62 L CB 1.740 43.749 42.059 -0.084 0.000 1.323 62 L HN 0.624 nan 8.230 nan 0.000 0.425 63 Y N -0.354 119.984 120.300 0.064 0.000 2.633 63 Y HA 0.534 5.089 4.550 0.009 0.000 0.339 63 Y C -0.699 175.258 175.900 0.095 0.000 1.045 63 Y CA -0.841 57.320 58.100 0.101 0.000 1.098 63 Y CB 1.494 40.044 38.460 0.151 0.000 1.296 63 Y HN 0.422 nan 8.280 nan 0.000 0.494 64 Q N 0.146 120.096 119.800 0.251 0.000 2.554 64 Q HA -0.128 4.216 4.340 0.007 0.000 0.224 64 Q C 0.837 176.827 176.000 -0.018 0.000 1.291 64 Q CA 0.546 56.418 55.803 0.114 0.000 0.526 64 Q CB -0.871 27.938 28.738 0.119 0.000 0.663 64 Q HN 1.012 nan 8.270 nan 0.000 0.319 65 S N 1.347 117.016 115.700 -0.052 0.000 2.374 65 S HA -0.213 4.261 4.470 0.007 0.000 0.227 65 S C 1.147 175.649 174.600 -0.163 0.000 1.037 65 S CA 1.627 59.744 58.200 -0.138 0.000 1.024 65 S CB 0.003 63.129 63.200 -0.123 0.000 0.861 65 S HN 0.647 nan 8.310 nan 0.000 0.456 66 N N 1.082 119.719 118.700 -0.106 0.000 2.331 66 N HA 0.006 4.750 4.740 0.007 0.000 0.180 66 N C 1.643 177.036 175.510 -0.194 0.000 1.019 66 N CA 1.411 54.383 53.050 -0.131 0.000 0.881 66 N CB -0.782 37.676 38.487 -0.049 0.000 0.972 66 N HN 0.509 nan 8.380 nan 0.000 0.435 67 T N 1.845 116.320 114.554 -0.131 0.000 2.746 67 T HA 0.025 4.379 4.350 0.007 0.000 0.267 67 T C 2.124 176.702 174.700 -0.203 0.000 1.039 67 T CA 0.634 62.661 62.100 -0.121 0.000 1.142 67 T CB -0.040 68.808 68.868 -0.034 0.000 0.866 67 T HN 0.161 nan 8.240 nan 0.000 0.444 68 I N 0.681 121.084 120.570 -0.279 0.000 2.179 68 I HA -0.138 4.036 4.170 0.007 0.000 0.242 68 I C 2.268 178.083 176.117 -0.504 0.000 1.088 68 I CA 1.168 62.185 61.300 -0.473 0.000 1.357 68 I CB -0.432 37.158 38.000 -0.682 0.000 1.051 68 I HN 0.186 nan 8.210 nan 0.000 0.409 69 L N 0.174 121.110 121.223 -0.478 0.000 2.012 69 L HA -0.231 4.113 4.340 0.007 0.000 0.210 69 L C 2.804 179.154 176.870 -0.866 0.000 1.073 69 L CA 1.558 56.069 54.840 -0.549 0.000 0.748 69 L CB -0.584 41.235 42.059 -0.399 0.000 0.891 69 L HN 0.179 nan 8.230 nan 0.000 0.431 70 R N -1.308 118.643 120.500 -0.914 0.000 2.092 70 R HA -0.192 4.152 4.340 0.007 0.000 0.231 70 R C 2.307 178.413 176.300 -0.324 0.000 1.119 70 R CA 1.390 56.938 56.100 -0.920 0.000 0.970 70 R CB -0.447 29.573 30.300 -0.466 0.000 0.864 70 R HN 0.402 nan 8.270 nan 0.000 0.440 71 H N 0.936 119.825 119.070 -0.303 0.000 2.326 71 H HA -0.016 4.545 4.556 0.007 0.000 0.301 71 H C 1.889 177.136 175.328 -0.135 0.000 1.081 71 H CA 1.497 57.456 56.048 -0.149 0.000 1.334 71 H CB -0.171 29.510 29.762 -0.135 0.000 1.385 71 H HN 0.036 nan 8.280 nan 0.000 0.504 72 L N -0.466 120.556 121.223 -0.335 0.000 2.046 72 L HA -0.084 4.260 4.340 0.007 0.000 0.208 72 L C 2.845 179.584 176.870 -0.218 0.000 1.077 72 L CA 1.139 55.768 54.840 -0.351 0.000 0.747 72 L CB -0.875 40.931 42.059 -0.422 0.000 0.896 72 L HN 0.518 nan 8.230 nan 0.000 0.432 73 G N -0.331 108.353 108.800 -0.194 0.000 2.446 73 G HA2 -0.310 3.654 3.960 0.007 0.000 0.217 73 G HA3 -0.310 3.654 3.960 0.007 0.000 0.217 73 G C 1.769 176.770 174.900 0.169 0.000 1.168 73 G CA 0.823 45.946 45.100 0.038 0.000 0.771 73 G HN 0.251 nan 8.290 nan 0.000 0.551 74 R N 0.051 120.646 120.500 0.159 0.000 2.075 74 R HA -0.068 4.276 4.340 0.007 0.000 0.232 74 R C 2.925 179.230 176.300 0.009 0.000 1.126 74 R CA 1.915 58.102 56.100 0.146 0.000 0.963 74 R CB -0.340 30.020 30.300 0.101 0.000 0.858 74 R HN 0.519 nan 8.270 nan 0.000 0.435 75 T N -2.059 112.430 114.554 -0.109 0.000 3.014 75 T HA 0.058 4.411 4.350 0.007 0.000 0.263 75 T C 1.652 176.327 174.700 -0.043 0.000 1.078 75 T CA 0.494 62.529 62.100 -0.109 0.000 1.135 75 T CB 0.087 68.819 68.868 -0.227 0.000 0.895 75 T HN 0.173 nan 8.240 nan 0.000 0.480 76 L N 0.598 121.799 121.223 -0.037 0.000 2.640 76 L HA 0.449 4.793 4.340 0.007 0.000 0.230 76 L C 1.571 178.449 176.870 0.014 0.000 1.123 76 L CA 0.105 54.940 54.840 -0.008 0.000 0.900 76 L CB -0.199 41.844 42.059 -0.027 0.000 1.146 76 L HN 0.525 nan 8.230 nan 0.000 0.484 77 G N 1.565 110.387 108.800 0.038 0.000 2.256 77 G HA2 -0.260 3.704 3.960 0.007 0.000 0.272 77 G HA3 -0.260 3.704 3.960 0.007 0.000 0.272 77 G C 0.079 175.014 174.900 0.058 0.000 1.076 77 G CA -0.058 45.074 45.100 0.053 0.000 0.882 77 G HN 0.326 nan 8.290 nan 0.000 0.497 78 L N -0.816 120.468 121.223 0.102 0.000 3.100 78 L HA 0.444 4.788 4.340 0.007 0.000 0.259 78 L C 0.320 177.284 176.870 0.156 0.000 1.316 78 L CA -0.653 54.237 54.840 0.083 0.000 0.992 78 L CB 0.308 42.424 42.059 0.095 0.000 1.390 78 L HN 0.196 nan 8.230 nan 0.000 0.550 79 Y N 0.910 121.244 120.300 0.056 0.000 2.750 79 Y HA 0.494 5.048 4.550 0.006 0.000 0.247 79 Y C 0.820 176.730 175.900 0.017 0.000 1.098 79 Y CA -0.441 57.716 58.100 0.096 0.000 1.120 79 Y CB 0.737 39.300 38.460 0.172 0.000 1.210 79 Y HN 0.341 nan 8.280 nan 0.000 0.601 80 G N 1.584 110.471 108.800 0.144 0.000 2.795 80 G HA2 -0.290 3.674 3.960 0.007 0.000 0.664 80 G HA3 -0.290 3.674 3.960 0.007 0.000 0.664 80 G C 0.703 175.638 174.900 0.058 0.000 1.381 80 G CA -0.094 45.052 45.100 0.077 0.000 0.853 80 G HN 0.444 nan 8.290 nan 0.000 0.545 81 K N -0.385 120.035 120.400 0.033 0.000 2.361 81 K HA 0.279 4.603 4.320 0.007 0.000 0.196 81 K C 0.528 177.136 176.600 0.013 0.000 1.039 81 K CA 1.531 57.831 56.287 0.021 0.000 1.001 81 K CB 0.215 32.725 32.500 0.017 0.000 0.795 81 K HN 0.891 nan 8.250 nan 0.000 0.495 82 D N -1.045 119.362 120.400 0.011 0.000 2.768 82 D HA -0.001 4.643 4.640 0.007 0.000 0.327 82 D C 0.316 176.611 176.300 -0.010 0.000 1.302 82 D CA -0.768 53.231 54.000 -0.003 0.000 0.897 82 D CB 0.578 41.378 40.800 -0.000 0.000 1.420 82 D HN -0.110 nan 8.370 nan 0.000 0.494 83 Q N -0.761 119.027 119.800 -0.020 0.000 2.124 83 Q HA -0.202 4.142 4.340 0.007 0.000 0.202 83 Q C 1.844 177.842 176.000 -0.003 0.000 0.977 83 Q CA 1.760 57.547 55.803 -0.026 0.000 0.850 83 Q CB -0.009 28.712 28.738 -0.027 0.000 0.901 83 Q HN 0.607 nan 8.270 nan 0.000 0.429 84 Q N 1.064 120.865 119.800 0.003 0.000 2.050 84 Q HA -0.220 4.124 4.340 0.007 0.000 0.202 84 Q C 1.712 177.725 176.000 0.021 0.000 0.980 84 Q CA 1.434 57.243 55.803 0.010 0.000 0.840 84 Q CB 0.112 28.854 28.738 0.007 0.000 0.898 84 Q HN 0.375 nan 8.270 nan 0.000 0.424 85 E N -0.072 120.143 120.200 0.025 0.000 2.110 85 E HA -0.192 4.162 4.350 0.007 0.000 0.193 85 E C 1.967 178.612 176.600 0.074 0.000 0.988 85 E CA 0.773 57.195 56.400 0.037 0.000 0.804 85 E CB -0.148 29.573 29.700 0.034 0.000 0.745 85 E HN 0.508 nan 8.360 nan 0.000 0.458 86 A N 1.654 124.528 122.820 0.090 0.000 1.908 86 A HA -0.201 4.123 4.320 0.007 0.000 0.218 86 A C 2.406 180.111 177.584 0.201 0.000 1.181 86 A CA 1.904 54.052 52.037 0.185 0.000 0.627 86 A CB -0.632 18.345 19.000 -0.038 0.000 0.818 86 A HN 0.308 nan 8.150 nan 0.000 0.445 87 A N -0.349 122.531 122.820 0.099 0.000 1.902 87 A HA -0.022 4.302 4.320 0.007 0.000 0.217 87 A C 2.172 179.801 177.584 0.074 0.000 1.181 87 A CA 1.470 53.560 52.037 0.087 0.000 0.623 87 A CB -0.578 18.450 19.000 0.046 0.000 0.818 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 L N -0.550 120.702 121.223 0.049 0.000 2.046 88 L HA -0.158 4.186 4.340 0.007 0.000 0.208 88 L C 2.532 179.402 176.870 0.001 0.000 1.077 88 L CA 1.053 55.905 54.840 0.019 0.000 0.747 88 L CB -0.703 41.359 42.059 0.006 0.000 0.896 88 L HN 0.239 nan 8.230 nan 0.000 0.432 89 V N -0.062 119.851 119.914 -0.002 0.000 2.287 89 V HA -0.321 3.803 4.120 0.007 0.000 0.248 89 V C 2.182 178.207 176.094 -0.114 0.000 1.053 89 V CA 2.025 64.241 62.300 -0.140 0.000 1.027 89 V CB -0.535 31.165 31.823 -0.206 0.000 0.646 89 V HN 0.442 nan 8.190 nan 0.000 0.447 90 D N -0.693 119.761 120.400 0.090 0.000 2.123 90 D HA -0.216 4.428 4.640 0.007 0.000 0.196 90 D C 2.054 178.405 176.300 0.086 0.000 0.992 90 D CA 1.639 55.733 54.000 0.156 0.000 0.833 90 D CB -0.276 40.658 40.800 0.223 0.000 0.954 90 D HN 0.411 nan 8.370 nan 0.000 0.455 91 M N 0.301 119.934 119.600 0.056 0.000 2.117 91 M HA -0.168 4.316 4.480 0.007 0.000 0.262 91 M C 1.922 178.247 176.300 0.042 0.000 1.065 91 M CA 1.167 56.489 55.300 0.037 0.000 1.114 91 M CB 0.125 32.734 32.600 0.015 0.000 1.361 91 M HN -0.147 nan 8.290 nan 0.000 0.408 92 V N 0.837 120.770 119.914 0.031 0.000 2.307 92 V HA -0.293 3.831 4.120 0.007 0.000 0.245 92 V C 2.252 178.404 176.094 0.097 0.000 1.045 92 V CA 2.185 64.539 62.300 0.090 0.000 1.024 92 V CB -1.140 30.695 31.823 0.019 0.000 0.651 92 V HN 0.622 nan 8.190 nan 0.000 0.449 93 N N 0.050 118.759 118.700 0.015 0.000 2.166 93 N HA -0.204 4.540 4.740 0.007 0.000 0.186 93 N C 1.475 177.047 175.510 0.103 0.000 1.019 93 N CA 1.698 54.783 53.050 0.057 0.000 0.856 93 N CB -0.054 38.526 38.487 0.155 0.000 0.993 93 N HN 0.462 nan 8.380 nan 0.000 0.426 94 D N -0.223 120.239 120.400 0.103 0.000 2.144 94 D HA -0.058 4.586 4.640 0.007 0.000 0.200 94 D C 1.794 178.156 176.300 0.104 0.000 0.978 94 D CA 0.882 54.938 54.000 0.094 0.000 0.833 94 D CB -0.679 40.167 40.800 0.076 0.000 0.961 94 D HN 0.389 nan 8.370 nan 0.000 0.470 95 G N 0.558 109.438 108.800 0.133 0.000 2.408 95 G HA2 -0.175 3.789 3.960 0.007 0.000 0.217 95 G HA3 -0.175 3.789 3.960 0.007 0.000 0.217 95 G C 1.841 176.928 174.900 0.313 0.000 1.150 95 G CA 0.515 45.729 45.100 0.189 0.000 0.776 95 G HN 0.220 nan 8.290 nan 0.000 0.542 96 V N 0.860 120.924 119.914 0.250 0.000 2.295 96 V HA -0.156 3.968 4.120 0.007 0.000 0.246 96 V C 2.678 178.828 176.094 0.094 0.000 1.049 96 V CA 2.297 64.644 62.300 0.078 0.000 1.024 96 V CB -0.264 31.522 31.823 -0.062 0.000 0.648 96 V HN 0.484 nan 8.190 nan 0.000 0.447 97 E N 0.695 120.954 120.200 0.098 0.000 2.085 97 E HA -0.245 4.109 4.350 0.007 0.000 0.194 97 E C 1.754 178.422 176.600 0.113 0.000 0.994 97 E CA 1.842 58.299 56.400 0.094 0.000 0.801 97 E CB -0.391 29.356 29.700 0.079 0.000 0.743 97 E HN 0.591 nan 8.360 nan 0.000 0.453 98 D N -0.370 120.099 120.400 0.115 0.000 2.097 98 D HA -0.151 4.493 4.640 0.007 0.000 0.195 98 D C 1.853 178.241 176.300 0.147 0.000 0.989 98 D CA 1.048 55.115 54.000 0.112 0.000 0.827 98 D CB -0.359 40.494 40.800 0.088 0.000 0.966 98 D HN 0.229 nan 8.370 nan 0.000 0.456 99 L N 0.776 122.099 121.223 0.167 0.000 2.093 99 L HA -0.025 4.319 4.340 0.007 0.000 0.208 99 L C 2.190 179.238 176.870 0.297 0.000 1.085 99 L CA 1.439 56.403 54.840 0.208 0.000 0.755 99 L CB -0.369 41.788 42.059 0.163 0.000 0.904 99 L HN -0.130 nan 8.230 nan 0.000 0.435 100 R N -1.316 119.324 120.500 0.233 0.000 2.105 100 R HA -0.202 4.142 4.340 0.007 0.000 0.239 100 R C 2.309 178.790 176.300 0.302 0.000 1.135 100 R CA 1.999 58.255 56.100 0.260 0.000 0.967 100 R CB -0.646 29.747 30.300 0.155 0.000 0.861 100 R HN 0.512 nan 8.270 nan 0.000 0.442 101 C N 0.603 120.039 119.300 0.225 0.000 2.425 101 C HA -0.029 4.435 4.460 0.007 0.000 0.277 101 C C 2.391 177.520 174.990 0.232 0.000 1.280 101 C CA 0.795 59.930 59.018 0.196 0.000 1.744 101 C CB -0.574 27.248 27.740 0.137 0.000 1.989 101 C HN 0.515 nan 8.230 nan 0.000 0.491 102 K N -0.420 120.148 120.400 0.280 0.000 2.057 102 K HA -0.179 4.145 4.320 0.007 0.000 0.206 102 K C 1.938 178.781 176.600 0.405 0.000 1.050 102 K CA 1.638 58.133 56.287 0.346 0.000 0.935 102 K CB -0.413 32.312 32.500 0.376 0.000 0.715 102 K HN 0.641 nan 8.250 nan 0.000 0.439 103 Y N 1.744 122.238 120.300 0.323 0.000 2.128 103 Y HA -0.220 4.335 4.550 0.007 0.000 0.284 103 Y C 1.867 177.791 175.900 0.039 0.000 1.154 103 Y CA 1.441 59.602 58.100 0.101 0.000 1.149 103 Y CB -0.172 38.399 38.460 0.185 0.000 0.976 103 Y HN -0.065 nan 8.280 nan 0.000 0.505 104 I N -0.761 119.960 120.570 0.251 0.000 2.226 104 I HA -0.329 3.845 4.170 0.007 0.000 0.245 104 I C 2.808 179.029 176.117 0.172 0.000 1.100 104 I CA 1.657 63.100 61.300 0.239 0.000 1.374 104 I CB -0.627 37.559 38.000 0.310 0.000 1.057 104 I HN 0.271 nan 8.210 nan 0.000 0.413 105 S N 0.960 116.737 115.700 0.128 0.000 2.370 105 S HA -0.210 4.263 4.470 0.007 0.000 0.226 105 S C 2.039 176.657 174.600 0.029 0.000 1.033 105 S CA 1.527 59.787 58.200 0.100 0.000 1.011 105 S CB -0.360 62.904 63.200 0.107 0.000 0.852 105 S HN 0.348 nan 8.310 nan 0.000 0.457 106 L N 1.692 122.870 121.223 -0.075 0.000 1.989 106 L HA -0.037 4.307 4.340 0.007 0.000 0.211 106 L C 2.122 178.894 176.870 -0.164 0.000 1.071 106 L CA 1.820 56.548 54.840 -0.187 0.000 0.749 106 L CB -0.663 41.099 42.059 -0.496 0.000 0.890 106 L HN 0.310 nan 8.230 nan 0.000 0.431 107 I N -1.025 119.356 120.570 -0.316 0.000 2.179 107 I HA -0.303 3.871 4.170 0.007 0.000 0.242 107 I C 2.323 178.206 176.117 -0.390 0.000 1.088 107 I CA 1.783 62.834 61.300 -0.415 0.000 1.357 107 I CB -1.226 36.310 38.000 -0.773 0.000 1.051 107 I HN 0.329 nan 8.210 nan 0.000 0.409 108 Y N 0.281 120.519 120.300 -0.103 0.000 2.497 108 Y HA -0.035 4.520 4.550 0.007 0.000 0.265 108 Y C 2.327 178.203 175.900 -0.040 0.000 1.111 108 Y CA 1.105 59.162 58.100 -0.071 0.000 1.288 108 Y CB -0.020 38.405 38.460 -0.058 0.000 1.082 108 Y HN 0.272 nan 8.280 nan 0.000 0.536 109 T N -4.838 109.775 114.554 0.098 0.000 2.986 109 T HA 0.225 4.579 4.350 0.007 0.000 0.264 109 T C 0.497 175.223 174.700 0.044 0.000 0.964 109 T CA 0.217 62.360 62.100 0.072 0.000 0.895 109 T CB -0.022 68.889 68.868 0.072 0.000 1.163 109 T HN 0.058 nan 8.240 nan 0.000 0.517 110 N N -0.165 118.555 118.700 0.033 0.000 2.471 110 N HA 0.213 4.957 4.740 0.007 0.000 0.264 110 N C -0.201 175.314 175.510 0.009 0.000 1.493 110 N CA -0.406 52.658 53.050 0.022 0.000 0.932 110 N CB -0.217 38.280 38.487 0.016 0.000 1.405 110 N HN 0.250 nan 8.380 nan 0.000 0.505 111 Y N 1.097 121.332 120.300 -0.108 0.000 2.114 111 Y HA -0.147 4.406 4.550 0.005 0.000 0.284 111 Y C 1.698 177.547 175.900 -0.086 0.000 1.143 111 Y CA 2.161 60.178 58.100 -0.139 0.000 1.135 111 Y CB 0.333 38.687 38.460 -0.177 0.000 0.980 111 Y HN 0.155 nan 8.280 nan 0.000 0.499 112 E N 0.154 120.414 120.200 0.099 0.000 2.031 112 E HA -0.152 4.202 4.350 0.007 0.000 0.193 112 E C 2.283 178.860 176.600 -0.039 0.000 0.994 112 E CA 1.546 57.970 56.400 0.039 0.000 0.800 112 E CB -0.664 29.079 29.700 0.072 0.000 0.752 112 E HN 0.513 nan 8.360 nan 0.000 0.447 113 A N 0.070 122.878 122.820 -0.021 0.000 2.067 113 A HA 0.093 4.417 4.320 0.007 0.000 0.217 113 A C 2.211 179.774 177.584 -0.036 0.000 1.156 113 A CA 1.413 53.438 52.037 -0.021 0.000 0.683 113 A CB -0.510 18.488 19.000 -0.002 0.000 0.808 113 A HN 0.314 nan 8.150 nan 0.000 0.455 114 G N -0.880 107.882 108.800 -0.063 0.000 2.796 114 G HA2 0.011 3.974 3.960 0.007 0.000 0.210 114 G HA3 0.011 3.974 3.960 0.007 0.000 0.210 114 G C 1.403 176.258 174.900 -0.076 0.000 1.146 114 G CA 0.654 45.726 45.100 -0.047 0.000 0.779 114 G HN 0.505 nan 8.290 nan 0.000 0.535 115 K N 0.755 121.026 120.400 -0.216 0.000 2.097 115 K HA -0.117 4.207 4.320 0.007 0.000 0.206 115 K C 1.734 178.296 176.600 -0.064 0.000 1.049 115 K CA 1.601 57.731 56.287 -0.263 0.000 0.933 115 K CB -0.019 32.147 32.500 -0.557 0.000 0.717 115 K HN 0.070 nan 8.250 nan 0.000 0.442 116 D N 1.163 121.532 120.400 -0.052 0.000 2.097 116 D HA -0.163 4.481 4.640 0.007 0.000 0.195 116 D C 1.554 177.873 176.300 0.032 0.000 0.989 116 D CA 1.246 55.243 54.000 -0.005 0.000 0.827 116 D CB -0.367 40.426 40.800 -0.011 0.000 0.966 116 D HN 0.270 nan 8.370 nan 0.000 0.456 117 D N -0.607 119.815 120.400 0.037 0.000 2.144 117 D HA -0.144 4.500 4.640 0.007 0.000 0.200 117 D C 1.943 178.286 176.300 0.072 0.000 0.978 117 D CA 0.511 54.538 54.000 0.044 0.000 0.833 117 D CB -0.447 40.377 40.800 0.039 0.000 0.961 117 D HN 0.270 nan 8.370 nan 0.000 0.470 118 Y N 1.519 121.813 120.300 -0.010 0.000 2.145 118 Y HA -0.235 4.318 4.550 0.006 0.000 0.286 118 Y C 2.258 178.187 175.900 0.048 0.000 1.145 118 Y CA 1.274 59.387 58.100 0.021 0.000 1.148 118 Y CB -0.283 38.180 38.460 0.004 0.000 0.981 118 Y HN -0.212 nan 8.280 nan 0.000 0.507 119 V N 0.359 120.419 119.914 0.244 0.000 2.427 119 V HA -0.282 3.842 4.120 0.007 0.000 0.248 119 V C 2.180 178.318 176.094 0.073 0.000 1.051 119 V CA 2.128 64.535 62.300 0.179 0.000 1.048 119 V CB -0.527 31.383 31.823 0.144 0.000 0.666 119 V HN 0.318 nan 8.190 nan 0.000 0.456 120 K N 0.181 120.606 120.400 0.043 0.000 2.147 120 K HA -0.070 4.254 4.320 0.007 0.000 0.205 120 K C 2.109 178.705 176.600 -0.007 0.000 1.049 120 K CA 1.391 57.689 56.287 0.018 0.000 0.936 120 K CB -0.284 32.224 32.500 0.014 0.000 0.722 120 K HN 0.486 nan 8.250 nan 0.000 0.446 121 A N 0.622 123.413 122.820 -0.048 0.000 2.123 121 A HA -0.028 4.296 4.320 0.007 0.000 0.214 121 A C 1.862 179.380 177.584 -0.111 0.000 1.152 121 A CA 0.406 52.390 52.037 -0.089 0.000 0.728 121 A CB -0.206 18.711 19.000 -0.137 0.000 0.814 121 A HN 0.195 nan 8.150 nan 0.000 0.464 122 L N 0.708 121.868 121.223 -0.103 0.000 2.012 122 L HA -0.042 4.302 4.340 0.007 0.000 0.210 122 L C -0.820 176.059 176.870 0.014 0.000 1.073 122 L CA 2.321 57.113 54.840 -0.080 0.000 0.748 122 L CB -1.158 40.924 42.059 0.038 0.000 0.891 122 L HN 0.143 nan 8.230 nan 0.000 0.431 123 P HA -0.126 nan 4.420 nan 0.000 0.216 123 P C 1.549 178.942 177.300 0.155 0.000 1.150 123 P CA 1.857 65.097 63.100 0.233 0.000 0.843 123 P CB -0.397 31.415 31.700 0.187 0.000 0.787 124 G N -0.730 108.098 108.800 0.047 0.000 2.471 124 G HA2 -0.205 3.759 3.960 0.007 0.000 0.219 124 G HA3 -0.205 3.759 3.960 0.007 0.000 0.219 124 G C 1.511 176.368 174.900 -0.071 0.000 1.125 124 G CA 0.412 45.509 45.100 -0.006 0.000 0.775 124 G HN 0.230 nan 8.290 nan 0.000 0.548 125 Q N -0.270 119.480 119.800 -0.084 0.000 2.269 125 Q HA 0.215 4.559 4.340 0.007 0.000 0.201 125 Q C 2.559 178.496 176.000 -0.105 0.000 0.946 125 Q CA 0.391 56.130 55.803 -0.108 0.000 0.877 125 Q CB 0.058 28.722 28.738 -0.123 0.000 0.963 125 Q HN 0.494 nan 8.270 nan 0.000 0.472 126 L N 0.146 121.288 121.223 -0.136 0.000 2.249 126 L HA 0.024 4.368 4.340 0.007 0.000 0.207 126 L C 2.414 179.009 176.870 -0.458 0.000 1.090 126 L CA 0.407 55.126 54.840 -0.202 0.000 0.802 126 L CB -0.248 41.620 42.059 -0.319 0.000 0.947 126 L HN 0.104 nan 8.230 nan 0.000 0.453 127 K N 0.962 121.072 120.400 -0.483 0.000 2.113 127 K HA -0.191 4.133 4.320 0.007 0.000 0.208 127 K C -0.604 175.786 176.600 -0.350 0.000 1.047 127 K CA 1.503 57.533 56.287 -0.428 0.000 0.928 127 K CB -0.664 31.791 32.500 -0.075 0.000 0.716 127 K HN 0.160 nan 8.250 nan 0.000 0.446 128 P HA -0.142 nan 4.420 nan 0.000 0.218 128 P C 0.611 177.583 177.300 -0.547 0.000 1.148 128 P CA 1.259 64.049 63.100 -0.516 0.000 0.822 128 P CB -0.015 31.251 31.700 -0.724 0.000 0.784 129 F N -0.539 119.259 119.950 -0.255 0.000 2.293 129 F HA -0.044 4.486 4.527 0.006 0.000 0.297 129 F C 2.431 178.061 175.800 -0.284 0.000 1.089 129 F CA 0.902 58.742 58.000 -0.267 0.000 1.377 129 F CB -1.162 37.670 39.000 -0.280 0.000 1.051 129 F HN -0.069 nan 8.300 nan 0.000 0.511 130 E N 0.475 120.570 120.200 -0.175 0.000 2.077 130 E HA -0.160 4.194 4.350 0.007 0.000 0.193 130 E C 2.058 178.602 176.600 -0.092 0.000 0.989 130 E CA 2.126 58.445 56.400 -0.135 0.000 0.800 130 E CB -0.498 29.122 29.700 -0.133 0.000 0.746 130 E HN 0.221 nan 8.360 nan 0.000 0.452 131 T N 0.903 115.387 114.554 -0.117 0.000 2.708 131 T HA -0.130 4.223 4.350 0.007 0.000 0.266 131 T C 1.830 176.473 174.700 -0.095 0.000 1.037 131 T CA 1.414 63.458 62.100 -0.093 0.000 1.146 131 T CB -0.312 68.488 68.868 -0.113 0.000 0.865 131 T HN 0.123 nan 8.240 nan 0.000 0.435 132 L N 0.361 121.511 121.223 -0.121 0.000 2.042 132 L HA -0.089 4.255 4.340 0.007 0.000 0.210 132 L C 2.522 179.338 176.870 -0.090 0.000 1.076 132 L CA 1.194 55.976 54.840 -0.097 0.000 0.749 132 L CB -0.616 41.390 42.059 -0.089 0.000 0.893 132 L HN 0.257 nan 8.230 nan 0.000 0.432 133 L N -0.422 120.732 121.223 -0.115 0.000 2.042 133 L HA -0.228 4.116 4.340 0.007 0.000 0.210 133 L C 2.858 179.684 176.870 -0.072 0.000 1.076 133 L CA 1.677 56.444 54.840 -0.122 0.000 0.749 133 L CB -0.626 41.332 42.059 -0.168 0.000 0.893 133 L HN 0.430 nan 8.230 nan 0.000 0.432 134 S N -0.969 114.697 115.700 -0.057 0.000 2.442 134 S HA -0.217 4.257 4.470 0.007 0.000 0.236 134 S C 1.668 176.249 174.600 -0.033 0.000 1.007 134 S CA 0.882 59.061 58.200 -0.035 0.000 0.965 134 S CB -0.238 62.949 63.200 -0.023 0.000 0.773 134 S HN 0.534 nan 8.310 nan 0.000 0.504 135 Q N 0.659 120.435 119.800 -0.040 0.000 2.319 135 Q HA 0.309 4.653 4.340 0.007 0.000 0.202 135 Q C -0.285 175.699 176.000 -0.028 0.000 0.896 135 Q CA -0.126 55.657 55.803 -0.033 0.000 0.942 135 Q CB 0.148 28.864 28.738 -0.037 0.000 1.083 135 Q HN 0.507 nan 8.270 nan 0.000 0.510 136 N N 0.882 119.564 118.700 -0.031 0.000 2.623 136 N HA 0.028 4.772 4.740 0.007 0.000 0.256 136 N C -0.950 174.548 175.510 -0.020 0.000 1.045 136 N CA -0.091 52.946 53.050 -0.021 0.000 0.863 136 N CB 0.425 38.901 38.487 -0.018 0.000 1.182 136 N HN -0.073 nan 8.380 nan 0.000 0.523 137 Q N 2.112 121.903 119.800 -0.014 0.000 2.457 137 Q HA -0.186 4.158 4.340 0.007 0.000 0.283 137 Q C 0.673 176.659 176.000 -0.024 0.000 1.234 137 Q CA 1.176 56.969 55.803 -0.016 0.000 0.877 137 Q CB -2.074 26.656 28.738 -0.013 0.000 1.250 137 Q HN 1.099 nan 8.270 nan 0.000 0.481 138 G N -1.172 107.615 108.800 -0.023 0.000 2.233 138 G HA2 -0.131 3.833 3.960 0.007 0.000 0.270 138 G HA3 -0.131 3.833 3.960 0.007 0.000 0.270 138 G C 0.896 175.778 174.900 -0.028 0.000 1.011 138 G CA 1.165 46.252 45.100 -0.023 0.000 0.762 138 G HN 1.716 nan 8.290 nan 0.000 0.511 139 G N -1.182 107.594 108.800 -0.040 0.000 2.148 139 G HA2 -0.308 3.656 3.960 0.007 0.000 0.254 139 G HA3 -0.308 3.656 3.960 0.007 0.000 0.254 139 G C 0.892 175.763 174.900 -0.047 0.000 0.981 139 G CA 1.347 46.417 45.100 -0.050 0.000 0.670 139 G HN 0.928 nan 8.290 nan 0.000 0.528 140 K N -0.196 120.167 120.400 -0.063 0.000 2.393 140 K HA 0.155 4.479 4.320 0.007 0.000 0.193 140 K C 2.194 178.685 176.600 -0.181 0.000 1.026 140 K CA 1.249 57.484 56.287 -0.088 0.000 1.064 140 K CB 0.247 32.707 32.500 -0.066 0.000 0.833 140 K HN 0.624 nan 8.250 nan 0.000 0.521 141 T N -1.886 112.534 114.554 -0.223 0.000 3.066 141 T HA 0.294 4.648 4.350 0.007 0.000 0.176 141 T C 0.253 174.479 174.700 -0.790 0.000 0.826 141 T CA -0.304 61.488 62.100 -0.513 0.000 1.280 141 T CB -0.012 68.739 68.868 -0.195 0.000 2.214 141 T HN -0.131 nan 8.240 nan 0.000 0.399 142 F N -0.947 119.041 119.950 0.064 0.000 2.764 142 F HA 0.669 5.200 4.527 0.006 0.000 0.347 142 F C 1.041 176.858 175.800 0.028 0.000 1.151 142 F CA -1.427 56.637 58.000 0.107 0.000 1.021 142 F CB 0.859 39.868 39.000 0.016 0.000 1.438 142 F HN 0.160 nan 8.300 nan 0.000 0.516 143 I N 0.408 121.105 120.570 0.213 0.000 2.439 143 I HA 0.079 4.253 4.170 0.007 0.000 0.251 143 I C -0.059 176.056 176.117 -0.003 0.000 1.139 143 I CA 1.191 62.475 61.300 -0.026 0.000 1.438 143 I CB 0.069 38.015 38.000 -0.090 0.000 1.085 143 I HN 0.090 nan 8.210 nan 0.000 0.427 144 V N 1.059 120.994 119.914 0.035 0.000 2.577 144 V HA 0.723 4.847 4.120 0.007 0.000 0.303 144 V C 0.403 176.531 176.094 0.056 0.000 1.042 144 V CA -0.306 62.003 62.300 0.016 0.000 0.872 144 V CB 0.563 32.369 31.823 -0.028 0.000 0.998 144 V HN 0.581 nan 8.190 nan 0.000 0.423 145 G N 4.623 113.457 108.800 0.056 0.000 2.601 145 G HA2 -0.195 3.769 3.960 0.007 0.000 0.252 145 G HA3 -0.195 3.769 3.960 0.007 0.000 0.252 145 G C -0.003 174.984 174.900 0.144 0.000 1.294 145 G CA 0.435 45.577 45.100 0.071 0.000 0.912 145 G HN 0.675 nan 8.290 nan 0.000 0.574 146 D N 1.121 121.607 120.400 0.144 0.000 2.431 146 D HA 0.206 4.850 4.640 0.007 0.000 0.213 146 D C 0.961 177.437 176.300 0.293 0.000 1.130 146 D CA 0.603 54.737 54.000 0.223 0.000 0.834 146 D CB 0.701 41.575 40.800 0.124 0.000 0.985 146 D HN 0.509 nan 8.370 nan 0.000 0.504 147 Q N 0.320 120.167 119.800 0.078 0.000 2.423 147 Q HA 0.430 4.774 4.340 0.007 0.000 0.278 147 Q C -0.510 175.007 176.000 -0.806 0.000 1.097 147 Q CA -0.866 54.753 55.803 -0.307 0.000 0.809 147 Q CB 3.099 31.737 28.738 -0.166 0.000 1.391 147 Q HN 0.072 nan 8.270 nan 0.000 0.428 148 I N 1.623 121.351 120.570 -1.402 0.000 2.754 148 I HA 0.036 4.209 4.170 0.007 0.000 0.285 148 I C -0.128 175.689 176.117 -0.499 0.000 1.166 148 I CA 0.707 61.292 61.300 -1.192 0.000 1.417 148 I CB 0.540 37.937 38.000 -1.005 0.000 1.382 148 I HN 0.765 nan 8.210 nan 0.000 0.588 149 S N 4.991 120.460 115.700 -0.385 0.000 2.704 149 S HA 0.352 4.825 4.470 0.007 0.000 0.296 149 S C 0.516 174.996 174.600 -0.200 0.000 1.138 149 S CA -0.689 57.354 58.200 -0.261 0.000 0.875 149 S CB 1.136 64.125 63.200 -0.352 0.000 1.151 149 S HN 0.638 nan 8.310 nan 0.000 0.500 150 F N 0.113 120.003 119.950 -0.101 0.000 2.269 150 F HA 0.212 4.743 4.527 0.006 0.000 0.301 150 F C 2.176 177.951 175.800 -0.041 0.000 1.082 150 F CA 0.751 58.736 58.000 -0.024 0.000 1.360 150 F CB -1.062 37.826 39.000 -0.187 0.000 1.041 150 F HN 0.641 nan 8.300 nan 0.000 0.512 151 A N 0.680 123.037 122.820 -0.772 0.000 2.015 151 A HA -0.149 4.175 4.320 0.007 0.000 0.219 151 A C 2.016 179.479 177.584 -0.202 0.000 1.163 151 A CA 1.687 53.450 52.037 -0.457 0.000 0.646 151 A CB -0.920 17.753 19.000 -0.546 0.000 0.806 151 A HN 0.477 nan 8.150 nan 0.000 0.448 152 D N -1.111 119.158 120.400 -0.218 0.000 2.117 152 D HA -0.155 4.489 4.640 0.007 0.000 0.197 152 D C 1.593 177.783 176.300 -0.184 0.000 0.987 152 D CA 1.444 55.359 54.000 -0.142 0.000 0.829 152 D CB -0.246 40.398 40.800 -0.261 0.000 0.961 152 D HN 0.614 nan 8.370 nan 0.000 0.460 153 Y N 1.017 121.284 120.300 -0.056 0.000 2.242 153 Y HA -0.122 4.432 4.550 0.006 0.000 0.291 153 Y C 2.280 178.152 175.900 -0.046 0.000 1.137 153 Y CA 0.730 58.793 58.100 -0.061 0.000 1.181 153 Y CB -0.538 37.869 38.460 -0.088 0.000 0.989 153 Y HN -0.062 nan 8.280 nan 0.000 0.527 154 N N 0.457 119.217 118.700 0.101 0.000 2.142 154 N HA -0.143 4.601 4.740 0.007 0.000 0.186 154 N C 1.807 177.297 175.510 -0.034 0.000 1.023 154 N CA 0.909 53.980 53.050 0.036 0.000 0.852 154 N CB -0.451 38.065 38.487 0.048 0.000 0.998 154 N HN 0.303 nan 8.380 nan 0.000 0.424 155 L N 0.354 121.526 121.223 -0.085 0.000 2.046 155 L HA -0.011 4.333 4.340 0.007 0.000 0.208 155 L C 2.089 178.919 176.870 -0.067 0.000 1.077 155 L CA 1.288 56.016 54.840 -0.187 0.000 0.747 155 L CB -0.991 40.926 42.059 -0.237 0.000 0.896 155 L HN 0.247 nan 8.230 nan 0.000 0.432 156 L N -0.108 121.126 121.223 0.018 0.000 2.012 156 L HA -0.245 4.099 4.340 0.007 0.000 0.210 156 L C 2.167 179.055 176.870 0.028 0.000 1.073 156 L CA 2.378 57.229 54.840 0.018 0.000 0.748 156 L CB -0.985 41.044 42.059 -0.050 0.000 0.891 156 L HN 0.523 nan 8.230 nan 0.000 0.431 157 D N -1.094 119.331 120.400 0.042 0.000 2.117 157 D HA -0.250 4.394 4.640 0.007 0.000 0.197 157 D C 2.175 178.487 176.300 0.019 0.000 0.987 157 D CA 1.465 55.502 54.000 0.061 0.000 0.829 157 D CB -0.176 40.669 40.800 0.074 0.000 0.961 157 D HN 0.321 nan 8.370 nan 0.000 0.460 158 L N 0.081 121.294 121.223 -0.017 0.000 2.042 158 L HA -0.115 4.229 4.340 0.007 0.000 0.210 158 L C 2.145 179.065 176.870 0.083 0.000 1.076 158 L CA 1.514 56.349 54.840 -0.007 0.000 0.749 158 L CB -0.389 41.606 42.059 -0.107 0.000 0.893 158 L HN 0.199 nan 8.230 nan 0.000 0.432 159 L N -1.501 119.733 121.223 0.018 0.000 2.056 159 L HA -0.216 4.127 4.340 0.007 0.000 0.207 159 L C 2.488 179.420 176.870 0.105 0.000 1.078 159 L CA 1.158 56.035 54.840 0.061 0.000 0.749 159 L CB -0.572 41.514 42.059 0.045 0.000 0.901 159 L HN 0.295 nan 8.230 nan 0.000 0.433 160 L N 0.210 121.480 121.223 0.079 0.000 2.046 160 L HA -0.220 4.124 4.340 0.007 0.000 0.208 160 L C 2.582 179.494 176.870 0.070 0.000 1.077 160 L CA 1.477 56.369 54.840 0.087 0.000 0.747 160 L CB -0.522 41.602 42.059 0.108 0.000 0.896 160 L HN 0.353 nan 8.230 nan 0.000 0.432 161 I N -3.296 117.277 120.570 0.006 0.000 2.546 161 I HA -0.232 3.942 4.170 0.007 0.000 0.255 161 I C 2.180 178.221 176.117 -0.126 0.000 1.163 161 I CA 1.449 62.684 61.300 -0.108 0.000 1.457 161 I CB -0.620 37.179 38.000 -0.335 0.000 1.092 161 I HN 0.195 nan 8.210 nan 0.000 0.434 162 H N 1.390 120.457 119.070 -0.005 0.000 2.428 162 H HA 0.009 4.569 4.556 0.006 0.000 0.296 162 H C 2.059 177.461 175.328 0.122 0.000 1.062 162 H CA 1.560 57.669 56.048 0.101 0.000 1.350 162 H CB 0.037 29.863 29.762 0.107 0.000 1.403 162 H HN 0.463 nan 8.280 nan 0.000 0.533 163 E N -0.049 120.258 120.200 0.179 0.000 2.150 163 E HA -0.116 4.238 4.350 0.007 0.000 0.193 163 E C 1.997 178.665 176.600 0.113 0.000 0.985 163 E CA 1.049 57.533 56.400 0.140 0.000 0.814 163 E CB 0.156 29.925 29.700 0.115 0.000 0.752 163 E HN 0.261 nan 8.360 nan 0.000 0.466 164 V N 1.173 121.145 119.914 0.095 0.000 2.379 164 V HA -0.199 3.925 4.120 0.007 0.000 0.245 164 V C 2.219 178.372 176.094 0.099 0.000 1.044 164 V CA 1.096 63.446 62.300 0.082 0.000 1.036 164 V CB -0.254 31.608 31.823 0.065 0.000 0.664 164 V HN 0.206 nan 8.190 nan 0.000 0.453 165 L N 0.572 121.866 121.223 0.119 0.000 2.056 165 L HA 0.169 4.513 4.340 0.007 0.000 0.207 165 L C 1.279 178.233 176.870 0.140 0.000 1.078 165 L CA 2.097 57.021 54.840 0.140 0.000 0.749 165 L CB -0.321 41.832 42.059 0.156 0.000 0.901 165 L HN 0.231 nan 8.230 nan 0.000 0.433 166 A N -0.376 122.542 122.820 0.162 0.000 3.082 166 A HA 0.591 4.915 4.320 0.007 0.000 0.328 166 A C -2.557 175.108 177.584 0.134 0.000 1.089 166 A CA -1.177 50.953 52.037 0.155 0.000 0.802 166 A CB -0.319 18.807 19.000 0.210 0.000 1.138 166 A HN 0.088 nan 8.150 nan 0.000 0.474 167 P HA 0.254 nan 4.420 nan 0.000 0.264 167 P C 1.227 178.577 177.300 0.082 0.000 1.183 167 P CA 2.237 65.390 63.100 0.088 0.000 0.763 167 P CB 0.741 32.481 31.700 0.067 0.000 0.807 168 G N 2.118 110.967 108.800 0.082 0.000 2.176 168 G HA2 -0.357 3.607 3.960 0.007 0.000 0.253 168 G HA3 -0.357 3.607 3.960 0.007 0.000 0.253 168 G C 1.127 176.080 174.900 0.088 0.000 0.979 168 G CA 0.164 45.305 45.100 0.069 0.000 0.641 168 G HN 0.711 nan 8.290 nan 0.000 0.530 169 C N -0.183 119.195 119.300 0.130 0.000 2.422 169 C HA 0.434 4.898 4.460 0.007 0.000 0.286 169 C C 2.354 177.492 174.990 0.248 0.000 1.412 169 C CA 1.083 60.207 59.018 0.178 0.000 1.786 169 C CB -1.151 26.718 27.740 0.215 0.000 1.835 169 C HN 0.456 nan 8.230 nan 0.000 0.533 170 L N 0.660 122.013 121.223 0.216 0.000 2.607 170 L HA 0.134 4.478 4.340 0.007 0.000 0.228 170 L C 1.715 178.684 176.870 0.164 0.000 1.123 170 L CA 0.344 55.356 54.840 0.287 0.000 0.890 170 L CB -0.546 41.640 42.059 0.213 0.000 1.103 170 L HN 0.191 nan 8.230 nan 0.000 0.468 171 D N 1.489 121.922 120.400 0.056 0.000 2.178 171 D HA -0.136 4.508 4.640 0.007 0.000 0.201 171 D C 2.104 178.342 176.300 -0.103 0.000 0.980 171 D CA 1.308 55.303 54.000 -0.009 0.000 0.842 171 D CB 0.238 41.029 40.800 -0.015 0.000 0.948 171 D HN 0.288 nan 8.370 nan 0.000 0.472 172 A N -0.459 122.189 122.820 -0.287 0.000 2.235 172 A HA 0.044 4.368 4.320 0.007 0.000 0.208 172 A C 0.083 177.309 177.584 -0.596 0.000 1.172 172 A CA 0.136 51.855 52.037 -0.529 0.000 0.786 172 A CB -0.243 18.264 19.000 -0.821 0.000 0.804 172 A HN 0.043 nan 8.150 nan 0.000 0.479 173 F N -0.149 119.809 119.950 0.014 0.000 2.564 173 F HA 0.337 4.868 4.527 0.007 0.000 0.368 173 F C -1.817 173.992 175.800 0.014 0.000 1.127 173 F CA -2.599 55.407 58.000 0.012 0.000 1.170 173 F CB 1.512 40.523 39.000 0.019 0.000 1.397 173 F HN -0.001 nan 8.300 nan 0.000 0.493 174 P HA -0.110 nan 4.420 nan 0.000 0.219 174 P C 1.627 178.982 177.300 0.091 0.000 1.150 174 P CA 1.287 64.439 63.100 0.086 0.000 0.814 174 P CB 0.667 32.395 31.700 0.046 0.000 0.787 175 L N -1.125 120.153 121.223 0.091 0.000 2.072 175 L HA -0.089 4.255 4.340 0.007 0.000 0.205 175 L C 2.833 179.749 176.870 0.076 0.000 1.079 175 L CA 1.069 55.942 54.840 0.056 0.000 0.752 175 L CB -0.986 41.081 42.059 0.014 0.000 0.906 175 L HN -0.107 nan 8.230 nan 0.000 0.436 176 L N -0.833 120.443 121.223 0.087 0.000 2.046 176 L HA -0.192 4.152 4.340 0.007 0.000 0.208 176 L C 2.767 179.744 176.870 0.177 0.000 1.077 176 L CA 1.061 55.962 54.840 0.102 0.000 0.747 176 L CB -0.421 41.680 42.059 0.069 0.000 0.896 176 L HN 0.199 nan 8.230 nan 0.000 0.432 177 S N -0.121 115.673 115.700 0.156 0.000 2.359 177 S HA -0.203 4.271 4.470 0.007 0.000 0.224 177 S C 2.146 176.806 174.600 0.101 0.000 1.035 177 S CA 1.348 59.622 58.200 0.124 0.000 1.018 177 S CB -0.306 62.955 63.200 0.102 0.000 0.876 177 S HN 0.517 nan 8.310 nan 0.000 0.448 178 A N 0.254 123.131 122.820 0.095 0.000 1.930 178 A HA -0.080 4.244 4.320 0.007 0.000 0.217 178 A C 1.939 179.569 177.584 0.077 0.000 1.175 178 A CA 1.438 53.514 52.037 0.065 0.000 0.627 178 A CB -0.877 18.151 19.000 0.047 0.000 0.815 178 A HN 0.609 nan 8.150 nan 0.000 0.443 179 Y N 0.609 120.887 120.300 -0.036 0.000 2.145 179 Y HA -0.188 4.366 4.550 0.006 0.000 0.286 179 Y C 2.275 178.148 175.900 -0.045 0.000 1.145 179 Y CA 2.021 60.085 58.100 -0.061 0.000 1.148 179 Y CB -0.386 38.039 38.460 -0.058 0.000 0.981 179 Y HN 0.057 nan 8.280 nan 0.000 0.507 180 V N 0.361 120.294 119.914 0.032 0.000 2.287 180 V HA -0.301 3.823 4.120 0.007 0.000 0.248 180 V C 2.628 178.672 176.094 -0.083 0.000 1.053 180 V CA 2.060 64.323 62.300 -0.062 0.000 1.027 180 V CB -1.586 30.265 31.823 0.048 0.000 0.646 180 V HN 0.655 nan 8.190 nan 0.000 0.447 181 G N -0.703 108.078 108.800 -0.032 0.000 2.418 181 G HA2 -0.304 3.660 3.960 0.007 0.000 0.217 181 G HA3 -0.304 3.660 3.960 0.007 0.000 0.217 181 G C 1.727 176.589 174.900 -0.064 0.000 1.158 181 G CA 1.022 46.102 45.100 -0.032 0.000 0.771 181 G HN 0.439 nan 8.290 nan 0.000 0.545 182 R N -0.646 119.799 120.500 -0.092 0.000 2.062 182 R HA 0.043 4.386 4.340 0.007 0.000 0.231 182 R C 2.504 178.721 176.300 -0.138 0.000 1.136 182 R CA 0.998 57.032 56.100 -0.111 0.000 0.948 182 R CB -0.362 29.859 30.300 -0.132 0.000 0.845 182 R HN 0.293 nan 8.270 nan 0.000 0.430 183 L N 0.408 121.488 121.223 -0.238 0.000 2.083 183 L HA -0.075 4.269 4.340 0.007 0.000 0.209 183 L C 2.278 179.079 176.870 -0.115 0.000 1.083 183 L CA 1.549 56.257 54.840 -0.219 0.000 0.752 183 L CB -0.401 41.405 42.059 -0.423 0.000 0.899 183 L HN 0.110 nan 8.230 nan 0.000 0.433 184 S N -0.811 114.824 115.700 -0.108 0.000 2.474 184 S HA -0.023 4.451 4.470 0.007 0.000 0.235 184 S C 1.926 176.507 174.600 -0.030 0.000 0.997 184 S CA 0.851 59.017 58.200 -0.057 0.000 0.949 184 S CB -0.202 62.968 63.200 -0.049 0.000 0.766 184 S HN 0.468 nan 8.310 nan 0.000 0.517 185 A N 1.099 123.899 122.820 -0.033 0.000 2.238 185 A HA 0.214 4.538 4.320 0.007 0.000 0.210 185 A C 0.799 178.384 177.584 0.001 0.000 1.179 185 A CA -0.242 51.786 52.037 -0.014 0.000 0.827 185 A CB -0.021 18.968 19.000 -0.018 0.000 0.856 185 A HN 0.327 nan 8.150 nan 0.000 0.488 186 R N 0.583 121.086 120.500 0.006 0.000 2.502 186 R HA 0.118 4.462 4.340 0.007 0.000 0.292 186 R C -1.827 174.497 176.300 0.040 0.000 0.998 186 R CA -1.070 55.049 56.100 0.031 0.000 1.056 186 R CB 0.118 30.448 30.300 0.050 0.000 0.939 186 R HN 0.132 nan 8.270 nan 0.000 0.411 187 P HA -0.235 nan 4.420 nan 0.000 0.215 187 P C 0.428 177.762 177.300 0.057 0.000 1.157 187 P CA 1.506 64.631 63.100 0.041 0.000 0.874 187 P CB 0.233 31.956 31.700 0.038 0.000 0.790 188 K N -1.267 119.173 120.400 0.066 0.000 2.097 188 K HA -0.097 4.227 4.320 0.007 0.000 0.205 188 K C 1.970 178.640 176.600 0.116 0.000 1.050 188 K CA 0.888 57.226 56.287 0.086 0.000 0.938 188 K CB -0.796 31.749 32.500 0.075 0.000 0.718 188 K HN 0.047 nan 8.250 nan 0.000 0.442 189 L N 2.086 123.369 121.223 0.101 0.000 2.056 189 L HA -0.128 4.216 4.340 0.007 0.000 0.207 189 L C 2.214 179.148 176.870 0.107 0.000 1.078 189 L CA 1.763 56.677 54.840 0.122 0.000 0.749 189 L CB -0.421 41.700 42.059 0.103 0.000 0.901 189 L HN 0.019 nan 8.230 nan 0.000 0.433 190 K N -0.669 119.767 120.400 0.059 0.000 2.032 190 K HA -0.206 4.118 4.320 0.007 0.000 0.209 190 K C 1.981 178.599 176.600 0.030 0.000 1.048 190 K CA 1.543 57.846 56.287 0.026 0.000 0.927 190 K CB -0.238 32.273 32.500 0.019 0.000 0.712 190 K HN 0.418 nan 8.250 nan 0.000 0.441 191 A N 0.717 123.576 122.820 0.065 0.000 1.902 191 A HA -0.180 4.144 4.320 0.007 0.000 0.217 191 A C 2.018 179.654 177.584 0.086 0.000 1.181 191 A CA 1.494 53.572 52.037 0.068 0.000 0.623 191 A CB -0.850 18.200 19.000 0.084 0.000 0.818 191 A HN 0.539 nan 8.150 nan 0.000 0.443 192 F N 0.520 120.470 119.950 -0.000 0.000 2.102 192 F HA -0.103 4.428 4.527 0.006 0.000 0.298 192 F C 1.852 177.607 175.800 -0.075 0.000 1.105 192 F CA 1.648 59.653 58.000 0.009 0.000 1.239 192 F CB -0.290 38.733 39.000 0.039 0.000 0.991 192 F HN 0.126 nan 8.300 nan 0.000 0.474 193 L N -0.245 120.833 121.223 -0.242 0.000 2.201 193 L HA -0.132 4.212 4.340 0.007 0.000 0.212 193 L C 2.518 179.218 176.870 -0.283 0.000 1.105 193 L CA 0.974 55.481 54.840 -0.554 0.000 0.775 193 L CB -0.887 40.950 42.059 -0.370 0.000 0.913 193 L HN 0.267 nan 8.230 nan 0.000 0.440 194 A N -0.667 122.068 122.820 -0.142 0.000 2.132 194 A HA 0.027 4.351 4.320 0.007 0.000 0.213 194 A C 1.387 178.941 177.584 -0.050 0.000 1.154 194 A CA 0.455 52.459 52.037 -0.055 0.000 0.753 194 A CB -0.234 18.751 19.000 -0.026 0.000 0.826 194 A HN 0.411 nan 8.150 nan 0.000 0.469 195 S N -0.252 115.384 115.700 -0.106 0.000 2.585 195 S HA 0.320 4.794 4.470 0.007 0.000 0.273 195 S C -1.655 172.908 174.600 -0.060 0.000 1.339 195 S CA -0.828 57.324 58.200 -0.081 0.000 1.028 195 S CB 0.823 63.965 63.200 -0.097 0.000 0.906 195 S HN 0.082 nan 8.310 nan 0.000 0.528 196 P HA -0.083 nan 4.420 nan 0.000 0.220 196 P C 1.297 178.584 177.300 -0.020 0.000 1.148 196 P CA 1.123 64.212 63.100 -0.019 0.000 0.803 196 P CB -0.007 31.687 31.700 -0.011 0.000 0.782 197 E N -1.573 118.614 120.200 -0.023 0.000 2.118 197 E HA -0.243 4.111 4.350 0.007 0.000 0.195 197 E C 1.765 178.370 176.600 0.009 0.000 0.992 197 E CA 1.045 57.453 56.400 0.015 0.000 0.804 197 E CB -0.345 29.384 29.700 0.049 0.000 0.741 197 E HN 0.251 nan 8.360 nan 0.000 0.458 198 Y N -0.527 119.606 120.300 -0.278 0.000 2.266 198 Y HA -0.015 4.540 4.550 0.007 0.000 0.294 198 Y C 2.016 177.838 175.900 -0.130 0.000 1.127 198 Y CA 0.901 58.836 58.100 -0.276 0.000 1.140 198 Y CB -0.090 37.998 38.460 -0.620 0.000 1.071 198 Y HN -0.136 nan 8.280 nan 0.000 0.525 199 V N 1.381 121.315 119.914 0.033 0.000 2.407 199 V HA -0.287 3.837 4.120 0.007 0.000 0.248 199 V C 1.135 177.184 176.094 -0.076 0.000 1.055 199 V CA 2.114 64.409 62.300 -0.009 0.000 1.049 199 V CB -0.648 31.203 31.823 0.046 0.000 0.662 199 V HN 0.453 nan 8.190 nan 0.000 0.455 200 N N -0.018 118.648 118.700 -0.057 0.000 2.370 200 N HA 0.208 4.952 4.740 0.007 0.000 0.198 200 N C 0.061 175.538 175.510 -0.054 0.000 1.156 200 N CA 0.235 53.257 53.050 -0.047 0.000 0.839 200 N CB 0.065 38.537 38.487 -0.024 0.000 0.989 200 N HN 0.400 nan 8.380 nan 0.000 0.468 201 L N 1.890 123.058 121.223 -0.091 0.000 2.322 201 L HA 0.436 4.780 4.340 0.007 0.000 0.279 201 L C -2.012 174.793 176.870 -0.109 0.000 1.036 201 L CA -1.825 52.969 54.840 -0.077 0.000 0.807 201 L CB 1.548 43.571 42.059 -0.060 0.000 1.226 201 L HN -0.157 nan 8.230 nan 0.000 0.433 202 P HA 0.175 nan 4.420 nan 0.000 0.274 202 P C 0.814 178.078 177.300 -0.061 0.000 1.231 202 P CA -0.298 62.760 63.100 -0.071 0.000 0.790 202 P CB 1.306 32.971 31.700 -0.058 0.000 0.951 203 I N -0.210 120.328 120.570 -0.054 0.000 2.179 203 I HA -0.153 4.021 4.170 0.007 0.000 0.242 203 I C 1.192 177.345 176.117 0.060 0.000 1.088 203 I CA 1.516 62.812 61.300 -0.006 0.000 1.357 203 I CB -0.346 37.666 38.000 0.020 0.000 1.051 203 I HN 0.380 nan 8.210 nan 0.000 0.409 204 N N -0.274 118.438 118.700 0.020 0.000 2.653 204 N HA 0.274 5.018 4.740 0.007 0.000 0.294 204 N C 0.542 176.059 175.510 0.012 0.000 1.305 204 N CA -0.104 52.974 53.050 0.048 0.000 0.827 204 N CB 1.204 39.613 38.487 -0.129 0.000 1.415 204 N HN -0.011 nan 8.380 nan 0.000 0.546 205 G N -0.436 108.427 108.800 0.105 0.000 3.042 205 G HA2 -0.101 3.863 3.960 0.007 0.000 0.212 205 G HA3 -0.101 3.863 3.960 0.007 0.000 0.212 205 G C 0.579 175.467 174.900 -0.020 0.000 1.166 205 G CA 0.027 45.142 45.100 0.026 0.000 0.767 205 G HN 0.621 nan 8.290 nan 0.000 0.546 206 N N -0.861 117.780 118.700 -0.099 0.000 2.200 206 N HA 0.205 4.949 4.740 0.007 0.000 0.224 206 N C 1.321 176.715 175.510 -0.193 0.000 1.179 206 N CA 0.140 53.107 53.050 -0.140 0.000 0.877 206 N CB 0.141 38.521 38.487 -0.178 0.000 1.072 206 N HN 0.264 nan 8.380 nan 0.000 0.519 207 G N 0.219 108.908 108.800 -0.184 0.000 2.162 207 G HA2 -0.308 3.656 3.960 0.007 0.000 0.260 207 G HA3 -0.308 3.656 3.960 0.007 0.000 0.260 207 G C -0.350 174.393 174.900 -0.260 0.000 0.976 207 G CA 0.486 45.477 45.100 -0.182 0.000 0.655 207 G HN 0.507 nan 8.290 nan 0.000 0.533 208 K N 0.156 120.334 120.400 -0.371 0.000 2.208 208 K HA 0.710 5.034 4.320 0.007 0.000 0.247 208 K C 0.341 176.697 176.600 -0.406 0.000 0.953 208 K CA -0.437 55.525 56.287 -0.542 0.000 0.837 208 K CB 1.542 33.517 32.500 -0.875 0.000 1.131 208 K HN 0.627 nan 8.250 nan 0.000 0.431 209 Q N 0.000 119.600 119.800 -0.333 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 209 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 209 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481