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 2amh_1_A DATA FIRST_RESID 7 DATA SEQUENCE EEIRTMIIGT SSAFRANVLR EHFGDRFRNF VLLPPDIDEK AYRAADPFEL DATA SEQUENCE TESIARAKMK AVLEKARQHX XXXXXPAIAL TFDQVVVKGD EVREKPLSTE DATA SEQUENCE QCRSFIASYS GGGVRTVATY ALCVVGTENV LVAHNETETF FSKFGDDIVE DATA SEQUENCE RTLERGACMN SAGGLVVEDE DMSRHVVRIV GTSYGVRGME PAVVEKLLSQ DATA SEQUENCE L 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.590 176.600 -0.016 0.000 1.382 7 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 7 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 8 E N 5.050 125.239 120.200 -0.018 0.000 2.102 8 E HA 0.334 4.674 4.350 -0.016 0.000 0.263 8 E C -0.354 176.228 176.600 -0.030 0.000 0.894 8 E CA -0.520 55.862 56.400 -0.031 0.000 0.746 8 E CB 1.383 31.063 29.700 -0.032 0.000 1.129 8 E HN 0.398 nan 8.360 nan 0.000 0.416 9 I N 3.569 124.115 120.570 -0.039 0.000 2.337 9 I HA 0.142 4.302 4.170 -0.016 0.000 0.291 9 I C 1.280 177.361 176.117 -0.060 0.000 1.046 9 I CA 0.034 61.326 61.300 -0.013 0.000 1.324 9 I CB 0.447 38.463 38.000 0.027 0.000 1.409 9 I HN 0.395 nan 8.210 nan 0.000 0.494 10 R N 3.232 123.734 120.500 0.004 0.000 2.509 10 R HA 0.224 4.554 4.340 -0.016 0.000 0.297 10 R C -0.361 176.016 176.300 0.129 0.000 0.951 10 R CA 0.072 56.172 56.100 -0.001 0.000 1.103 10 R CB 0.900 31.188 30.300 -0.020 0.000 1.283 10 R HN 0.495 nan 8.270 nan 0.000 0.534 11 T N 1.375 116.037 114.554 0.180 0.000 2.824 11 T HA 0.395 4.736 4.350 -0.016 0.000 0.282 11 T C -0.668 173.990 174.700 -0.070 0.000 0.993 11 T CA -0.358 61.762 62.100 0.034 0.000 0.967 11 T CB 2.360 71.222 68.868 -0.009 0.000 0.960 11 T HN -0.018 nan 8.240 nan 0.000 0.441 12 M N 4.554 123.894 119.600 -0.434 0.000 2.167 12 M HA 0.540 5.010 4.480 -0.016 0.000 0.333 12 M C -1.320 174.823 176.300 -0.262 0.000 1.030 12 M CA -0.817 54.130 55.300 -0.588 0.000 0.963 12 M CB 0.560 32.538 32.600 -1.038 0.000 1.589 12 M HN 0.567 nan 8.290 nan 0.000 0.431 13 I N 6.519 126.988 120.570 -0.169 0.000 2.301 13 I HA 0.213 4.373 4.170 -0.016 0.000 0.292 13 I C -0.321 175.765 176.117 -0.052 0.000 1.046 13 I CA -0.267 60.988 61.300 -0.075 0.000 1.282 13 I CB 0.587 38.555 38.000 -0.054 0.000 1.409 13 I HN 0.657 nan 8.210 nan 0.000 0.484 14 I N 6.460 127.035 120.570 0.008 0.000 2.278 14 I HA 0.122 4.282 4.170 -0.016 0.000 0.296 14 I C 1.199 177.347 176.117 0.052 0.000 1.121 14 I CA 0.103 61.434 61.300 0.052 0.000 1.267 14 I CB 0.491 38.534 38.000 0.072 0.000 1.447 14 I HN 0.701 nan 8.210 nan 0.000 0.509 15 G N 4.060 112.894 108.800 0.056 0.000 3.741 15 G HA2 0.244 4.194 3.960 -0.016 0.000 0.263 15 G HA3 0.244 4.194 3.960 -0.016 0.000 0.263 15 G C 0.072 175.025 174.900 0.088 0.000 1.175 15 G CA 0.018 45.141 45.100 0.039 0.000 1.642 15 G HN 0.506 nan 8.290 nan 0.000 0.644 16 T N -1.504 113.103 114.554 0.089 0.000 2.889 16 T HA 0.398 4.738 4.350 -0.016 0.000 0.315 16 T C 1.231 175.941 174.700 0.016 0.000 1.291 16 T CA 0.235 62.378 62.100 0.071 0.000 1.028 16 T CB 1.454 70.375 68.868 0.087 0.000 1.235 16 T HN 0.239 nan 8.240 nan 0.000 0.491 17 S N 1.768 117.471 115.700 0.005 0.000 2.593 17 S HA 0.168 4.629 4.470 -0.016 0.000 0.217 17 S C 1.054 175.641 174.600 -0.022 0.000 0.966 17 S CA 0.177 58.374 58.200 -0.005 0.000 0.914 17 S CB -0.055 63.146 63.200 0.001 0.000 0.776 17 S HN 0.694 nan 8.310 nan 0.000 0.523 18 S N 1.148 116.822 115.700 -0.044 0.000 2.465 18 S HA 0.566 5.026 4.470 -0.016 0.000 0.280 18 S C 1.304 175.869 174.600 -0.058 0.000 1.232 18 S CA -0.083 58.084 58.200 -0.054 0.000 1.066 18 S CB 0.677 63.822 63.200 -0.091 0.000 0.929 18 S HN 0.546 nan 8.310 nan 0.000 0.494 19 A N 5.837 128.641 122.820 -0.025 0.000 1.902 19 A HA 0.003 4.313 4.320 -0.016 0.000 0.217 19 A C 1.715 179.271 177.584 -0.046 0.000 1.181 19 A CA 1.433 53.451 52.037 -0.032 0.000 0.623 19 A CB -0.945 18.050 19.000 -0.009 0.000 0.818 19 A HN 0.985 nan 8.150 nan 0.000 0.443 20 F N 0.763 120.621 119.950 -0.153 0.000 2.095 20 F HA -0.201 4.315 4.527 -0.017 0.000 0.298 20 F C 2.404 178.057 175.800 -0.246 0.000 1.104 20 F CA 2.069 59.950 58.000 -0.199 0.000 1.232 20 F CB -0.274 38.598 39.000 -0.213 0.000 0.987 20 F HN 0.115 nan 8.300 nan 0.000 0.475 21 R N 0.210 120.544 120.500 -0.277 0.000 2.083 21 R HA -0.159 4.171 4.340 -0.016 0.000 0.237 21 R C 2.490 178.560 176.300 -0.383 0.000 1.137 21 R CA 1.378 57.200 56.100 -0.463 0.000 0.951 21 R CB -0.999 28.957 30.300 -0.574 0.000 0.851 21 R HN 0.428 nan 8.270 nan 0.000 0.434 22 A N 1.635 124.302 122.820 -0.256 0.000 1.902 22 A HA -0.201 4.109 4.320 -0.016 0.000 0.217 22 A C 1.767 179.208 177.584 -0.238 0.000 1.181 22 A CA 1.616 53.542 52.037 -0.184 0.000 0.623 22 A CB -0.487 18.444 19.000 -0.116 0.000 0.818 22 A HN 0.265 nan 8.150 nan 0.000 0.443 23 N N 0.164 118.697 118.700 -0.278 0.000 2.084 23 N HA -0.122 4.608 4.740 -0.016 0.000 0.190 23 N C 1.708 177.029 175.510 -0.315 0.000 1.030 23 N CA 1.677 54.559 53.050 -0.281 0.000 0.849 23 N CB -0.651 37.683 38.487 -0.254 0.000 1.012 23 N HN 0.268 nan 8.380 nan 0.000 0.423 24 V N 1.632 121.262 119.914 -0.473 0.000 2.358 24 V HA -0.140 3.970 4.120 -0.016 0.000 0.246 24 V C 2.411 178.464 176.094 -0.069 0.000 1.047 24 V CA 1.072 63.157 62.300 -0.359 0.000 1.035 24 V CB -0.520 30.922 31.823 -0.635 0.000 0.658 24 V HN 0.205 nan 8.190 nan 0.000 0.452 25 L N -0.557 120.633 121.223 -0.055 0.000 2.017 25 L HA -0.188 4.142 4.340 -0.016 0.000 0.208 25 L C 2.827 179.739 176.870 0.070 0.000 1.073 25 L CA 1.790 56.743 54.840 0.188 0.000 0.745 25 L CB -0.599 41.511 42.059 0.086 0.000 0.894 25 L HN 0.217 nan 8.230 nan 0.000 0.432 26 R N -0.325 119.938 120.500 -0.394 0.000 2.091 26 R HA -0.214 4.116 4.340 -0.016 0.000 0.238 26 R C 2.242 178.351 176.300 -0.319 0.000 1.136 26 R CA 1.668 57.255 56.100 -0.854 0.000 0.959 26 R CB -0.327 29.511 30.300 -0.770 0.000 0.856 26 R HN 0.431 nan 8.270 nan 0.000 0.437 27 E N -0.163 119.947 120.200 -0.151 0.000 2.031 27 E HA -0.243 4.097 4.350 -0.016 0.000 0.193 27 E C 1.829 178.430 176.600 0.002 0.000 0.994 27 E CA 1.401 57.770 56.400 -0.052 0.000 0.800 27 E CB -0.011 29.672 29.700 -0.028 0.000 0.752 27 E HN 0.365 nan 8.360 nan 0.000 0.447 28 H N -1.744 117.289 119.070 -0.061 0.000 2.470 28 H HA -0.001 4.545 4.556 -0.016 0.000 0.289 28 H C 0.723 175.837 175.328 -0.357 0.000 1.033 28 H CA 1.354 57.261 56.048 -0.234 0.000 1.331 28 H CB 0.219 29.765 29.762 -0.360 0.000 1.414 28 H HN 0.119 nan 8.280 nan 0.000 0.545 29 F N -1.615 118.488 119.950 0.254 0.000 2.654 29 F HA 0.304 4.822 4.527 -0.015 0.000 0.303 29 F C 2.179 178.301 175.800 0.537 0.000 1.099 29 F CA 0.257 58.501 58.000 0.406 0.000 1.270 29 F CB 0.639 39.971 39.000 0.554 0.000 1.024 29 F HN 0.152 nan 8.300 nan 0.000 0.548 30 G N 0.271 109.352 108.800 0.468 0.000 2.509 30 G HA2 -0.229 3.721 3.960 -0.016 0.000 0.218 30 G HA3 -0.229 3.721 3.960 -0.016 0.000 0.218 30 G C 1.329 176.388 174.900 0.264 0.000 1.124 30 G CA 1.017 46.389 45.100 0.453 0.000 0.776 30 G HN 0.404 nan 8.290 nan 0.000 0.547 31 D N 0.122 120.613 120.400 0.151 0.000 2.363 31 D HA -0.004 4.626 4.640 -0.016 0.000 0.220 31 D C 2.076 178.406 176.300 0.050 0.000 0.994 31 D CA 0.297 54.333 54.000 0.060 0.000 0.890 31 D CB -0.152 40.635 40.800 -0.023 0.000 0.906 31 D HN 0.394 nan 8.370 nan 0.000 0.530 32 R N -1.428 119.137 120.500 0.108 0.000 2.276 32 R HA 0.259 4.589 4.340 -0.016 0.000 0.195 32 R C -0.091 176.036 176.300 -0.289 0.000 0.908 32 R CA -0.058 55.985 56.100 -0.094 0.000 1.083 32 R CB 0.415 30.648 30.300 -0.112 0.000 1.182 32 R HN 0.015 nan 8.270 nan 0.000 0.608 33 F N 0.868 120.857 119.950 0.065 0.000 2.469 33 F HA 0.420 4.938 4.527 -0.015 0.000 0.332 33 F C 1.500 177.229 175.800 -0.118 0.000 1.103 33 F CA -0.943 56.976 58.000 -0.134 0.000 0.979 33 F CB 1.580 40.308 39.000 -0.453 0.000 1.137 33 F HN -0.233 nan 8.300 nan 0.000 0.463 34 R N 1.273 121.791 120.500 0.030 0.000 2.112 34 R HA 0.131 4.461 4.340 -0.016 0.000 0.216 34 R C -0.454 175.861 176.300 0.025 0.000 1.080 34 R CA 0.803 56.932 56.100 0.048 0.000 0.996 34 R CB 0.158 30.473 30.300 0.025 0.000 0.902 34 R HN 0.574 nan 8.270 nan 0.000 0.449 35 N N 0.163 118.789 118.700 -0.123 0.000 2.314 35 N HA 0.217 4.947 4.740 -0.016 0.000 0.294 35 N C -1.692 173.583 175.510 -0.392 0.000 1.029 35 N CA -0.304 52.680 53.050 -0.110 0.000 0.845 35 N CB 1.633 40.094 38.487 -0.044 0.000 1.321 35 N HN -0.037 nan 8.380 nan 0.000 0.481 36 F N 0.701 120.669 119.950 0.031 0.000 2.445 36 F HA 0.349 4.866 4.527 -0.017 0.000 0.348 36 F C 0.036 175.828 175.800 -0.013 0.000 1.125 36 F CA -0.858 57.134 58.000 -0.012 0.000 0.983 36 F CB 1.535 40.530 39.000 -0.008 0.000 1.198 36 F HN 0.005 nan 8.300 nan 0.000 0.436 37 V N 5.073 125.043 119.914 0.094 0.000 2.370 37 V HA 0.313 4.423 4.120 -0.016 0.000 0.283 37 V C -0.384 175.743 176.094 0.055 0.000 1.023 37 V CA -0.759 61.577 62.300 0.060 0.000 0.857 37 V CB 1.639 33.478 31.823 0.027 0.000 0.985 37 V HN 0.516 nan 8.190 nan 0.000 0.443 38 L N 6.214 127.467 121.223 0.051 0.000 2.313 38 L HA 0.529 4.859 4.340 -0.016 0.000 0.282 38 L C -0.526 176.361 176.870 0.028 0.000 1.092 38 L CA 0.240 55.102 54.840 0.036 0.000 0.831 38 L CB 0.886 42.961 42.059 0.026 0.000 1.159 38 L HN 0.622 nan 8.230 nan 0.000 0.442 39 L N 8.277 129.515 121.223 0.025 0.000 2.457 39 L HA 0.495 4.825 4.340 -0.016 0.000 0.259 39 L C -2.375 174.506 176.870 0.020 0.000 1.377 39 L CA -1.232 53.621 54.840 0.022 0.000 0.887 39 L CB 1.101 43.172 42.059 0.020 0.000 1.085 39 L HN 0.429 nan 8.230 nan 0.000 0.509 40 P HA 0.241 nan 4.420 nan 0.000 0.268 40 P C -2.264 175.047 177.300 0.018 0.000 1.205 40 P CA -1.065 62.047 63.100 0.020 0.000 0.771 40 P CB 0.413 32.123 31.700 0.016 0.000 0.858 41 P HA -0.121 nan 4.420 nan 0.000 0.220 41 P C -0.164 177.147 177.300 0.018 0.000 1.152 41 P CA 0.876 63.984 63.100 0.013 0.000 0.812 41 P CB -0.149 31.555 31.700 0.006 0.000 0.792 42 D N 0.138 120.550 120.400 0.020 0.000 2.735 42 D HA -0.170 4.460 4.640 -0.016 0.000 0.235 42 D C 0.464 176.782 176.300 0.030 0.000 1.175 42 D CA 0.801 54.815 54.000 0.023 0.000 0.683 42 D CB -1.529 39.283 40.800 0.020 0.000 1.008 42 D HN 0.426 nan 8.370 nan 0.000 0.416 43 I N -3.160 117.432 120.570 0.037 0.000 2.793 43 I HA 0.449 4.609 4.170 -0.016 0.000 0.313 43 I C 0.526 176.684 176.117 0.068 0.000 0.998 43 I CA -0.918 60.416 61.300 0.056 0.000 1.140 43 I CB 1.282 39.324 38.000 0.069 0.000 1.327 43 I HN -0.308 nan 8.210 nan 0.000 0.491 44 D N 2.668 123.119 120.400 0.085 0.000 2.402 44 D HA 0.091 4.721 4.640 -0.016 0.000 0.235 44 D C 0.588 176.973 176.300 0.142 0.000 1.226 44 D CA 0.195 54.246 54.000 0.085 0.000 0.918 44 D CB 0.643 41.478 40.800 0.059 0.000 1.043 44 D HN 0.616 nan 8.370 nan 0.000 0.506 45 E N 2.175 122.451 120.200 0.127 0.000 2.358 45 E HA -0.081 4.260 4.350 -0.016 0.000 0.195 45 E C 1.293 178.002 176.600 0.181 0.000 1.010 45 E CA 0.438 56.941 56.400 0.172 0.000 0.856 45 E CB 0.332 30.090 29.700 0.096 0.000 0.795 45 E HN 0.471 nan 8.360 nan 0.000 0.504 46 K N 0.738 121.203 120.400 0.108 0.000 2.360 46 K HA -0.061 4.249 4.320 -0.016 0.000 0.201 46 K C 1.972 178.596 176.600 0.040 0.000 1.046 46 K CA 0.820 57.149 56.287 0.070 0.000 0.945 46 K CB 0.013 32.538 32.500 0.041 0.000 0.750 46 K HN 0.029 nan 8.250 nan 0.000 0.464 47 A N 0.529 123.358 122.820 0.015 0.000 2.066 47 A HA -0.075 4.236 4.320 -0.016 0.000 0.218 47 A C 0.176 177.575 177.584 -0.308 0.000 1.157 47 A CA 0.755 52.694 52.037 -0.163 0.000 0.670 47 A CB -0.196 18.648 19.000 -0.260 0.000 0.804 47 A HN 0.177 nan 8.150 nan 0.000 0.453 48 Y N -0.637 119.673 120.300 0.017 0.000 2.328 48 Y HA 0.537 5.090 4.550 0.006 0.000 0.337 48 Y C 1.018 176.930 175.900 0.020 0.000 1.008 48 Y CA -0.559 57.552 58.100 0.019 0.000 1.129 48 Y CB 1.264 39.737 38.460 0.022 0.000 1.185 48 Y HN 0.060 nan 8.280 nan 0.000 0.476 49 R N 1.824 122.399 120.500 0.126 0.000 2.582 49 R HA 0.365 4.695 4.340 -0.016 0.000 0.453 49 R C -0.182 176.160 176.300 0.070 0.000 0.969 49 R CA -0.427 55.720 56.100 0.078 0.000 1.113 49 R CB 0.769 31.091 30.300 0.037 0.000 1.507 49 R HN 0.676 nan 8.270 nan 0.000 0.587 50 A N 0.764 123.638 122.820 0.091 0.000 2.531 50 A HA 0.354 4.664 4.320 -0.016 0.000 0.236 50 A C 1.437 179.056 177.584 0.058 0.000 1.062 50 A CA 0.689 52.770 52.037 0.075 0.000 0.760 50 A CB 0.449 19.503 19.000 0.089 0.000 0.995 50 A HN 0.427 nan 8.150 nan 0.000 0.501 51 A N 1.604 124.454 122.820 0.050 0.000 1.897 51 A HA 0.035 4.345 4.320 -0.016 0.000 0.215 51 A C 1.079 178.690 177.584 0.045 0.000 1.181 51 A CA 1.345 53.407 52.037 0.042 0.000 0.620 51 A CB -0.405 18.617 19.000 0.037 0.000 0.821 51 A HN 0.836 nan 8.150 nan 0.000 0.443 52 D N -0.025 120.411 120.400 0.060 0.000 2.371 52 D HA 0.162 4.792 4.640 -0.016 0.000 0.256 52 D C -1.442 174.899 176.300 0.069 0.000 1.193 52 D CA -2.020 52.032 54.000 0.087 0.000 0.881 52 D CB 1.145 42.009 40.800 0.106 0.000 1.143 52 D HN 0.098 nan 8.370 nan 0.000 0.473 53 P HA -0.119 nan 4.420 nan 0.000 0.221 53 P C 1.356 178.549 177.300 -0.179 0.000 1.150 53 P CA 0.823 63.860 63.100 -0.106 0.000 0.800 53 P CB 0.063 31.633 31.700 -0.218 0.000 0.787 54 F N 1.131 121.017 119.950 -0.107 0.000 2.113 54 F HA -0.072 4.445 4.527 -0.016 0.000 0.297 54 F C 2.552 178.318 175.800 -0.057 0.000 1.103 54 F CA 1.377 59.239 58.000 -0.230 0.000 1.248 54 F CB -1.008 37.723 39.000 -0.448 0.000 0.999 54 F HN -0.078 nan 8.300 nan 0.000 0.475 55 E N 0.032 120.336 120.200 0.173 0.000 2.150 55 E HA -0.185 4.155 4.350 -0.016 0.000 0.193 55 E C 2.107 178.769 176.600 0.103 0.000 0.985 55 E CA 0.856 57.341 56.400 0.141 0.000 0.814 55 E CB -0.323 29.446 29.700 0.115 0.000 0.752 55 E HN 0.268 nan 8.360 nan 0.000 0.466 56 L N 1.367 122.635 121.223 0.074 0.000 1.976 56 L HA -0.194 4.137 4.340 -0.016 0.000 0.209 56 L C 2.618 179.506 176.870 0.030 0.000 1.071 56 L CA 2.587 57.461 54.840 0.057 0.000 0.746 56 L CB -1.061 41.020 42.059 0.037 0.000 0.890 56 L HN 0.168 nan 8.230 nan 0.000 0.432 57 T N -3.179 111.386 114.554 0.017 0.000 2.788 57 T HA -0.252 4.088 4.350 -0.016 0.000 0.268 57 T C 1.765 176.493 174.700 0.045 0.000 1.044 57 T CA 1.467 63.580 62.100 0.021 0.000 1.139 57 T CB -0.636 68.246 68.868 0.022 0.000 0.867 57 T HN 0.597 nan 8.240 nan 0.000 0.454 58 E N 1.609 121.872 120.200 0.105 0.000 2.047 58 E HA -0.177 4.163 4.350 -0.016 0.000 0.191 58 E C 2.452 179.051 176.600 -0.003 0.000 0.987 58 E CA 1.479 57.940 56.400 0.102 0.000 0.799 58 E CB -0.249 29.570 29.700 0.199 0.000 0.752 58 E HN 0.743 nan 8.360 nan 0.000 0.449 59 S N 0.553 116.241 115.700 -0.019 0.000 2.370 59 S HA -0.189 4.271 4.470 -0.016 0.000 0.226 59 S C 2.067 176.435 174.600 -0.386 0.000 1.033 59 S CA 1.349 59.477 58.200 -0.119 0.000 1.011 59 S CB -0.625 62.578 63.200 0.006 0.000 0.852 59 S HN 0.355 nan 8.310 nan 0.000 0.457 60 I N 2.278 122.643 120.570 -0.341 0.000 2.233 60 I HA -0.073 4.087 4.170 -0.016 0.000 0.243 60 I C 3.130 179.106 176.117 -0.235 0.000 1.093 60 I CA 1.006 62.067 61.300 -0.398 0.000 1.380 60 I CB -0.761 37.121 38.000 -0.196 0.000 1.067 60 I HN 0.424 nan 8.210 nan 0.000 0.413 61 A N 1.031 123.774 122.820 -0.129 0.000 1.940 61 A HA -0.219 4.091 4.320 -0.016 0.000 0.219 61 A C 2.404 179.917 177.584 -0.118 0.000 1.176 61 A CA 1.612 53.590 52.037 -0.098 0.000 0.631 61 A CB -0.578 18.387 19.000 -0.058 0.000 0.814 61 A HN 0.331 nan 8.150 nan 0.000 0.446 62 R N -0.772 119.656 120.500 -0.120 0.000 2.075 62 R HA -0.007 4.323 4.340 -0.016 0.000 0.232 62 R C 2.509 178.746 176.300 -0.106 0.000 1.126 62 R CA 1.077 57.117 56.100 -0.099 0.000 0.963 62 R CB -0.426 29.832 30.300 -0.070 0.000 0.858 62 R HN 0.511 nan 8.270 nan 0.000 0.435 63 A N 1.639 124.350 122.820 -0.182 0.000 1.902 63 A HA -0.186 4.124 4.320 -0.016 0.000 0.217 63 A C 1.895 179.430 177.584 -0.081 0.000 1.181 63 A CA 1.354 53.304 52.037 -0.144 0.000 0.623 63 A CB -0.245 18.549 19.000 -0.343 0.000 0.818 63 A HN 0.193 nan 8.150 nan 0.000 0.443 64 K N -1.492 118.847 120.400 -0.102 0.000 2.057 64 K HA -0.172 4.139 4.320 -0.016 0.000 0.207 64 K C 2.070 178.638 176.600 -0.052 0.000 1.049 64 K CA 1.712 57.964 56.287 -0.059 0.000 0.931 64 K CB -0.284 32.183 32.500 -0.056 0.000 0.714 64 K HN 0.462 nan 8.250 nan 0.000 0.440 65 M N 1.919 121.476 119.600 -0.072 0.000 2.108 65 M HA -0.191 4.279 4.480 -0.016 0.000 0.261 65 M C 1.993 178.267 176.300 -0.043 0.000 1.066 65 M CA 1.722 56.981 55.300 -0.068 0.000 1.107 65 M CB -0.172 32.379 32.600 -0.082 0.000 1.356 65 M HN -0.046 nan 8.290 nan 0.000 0.406 66 K N -0.520 119.860 120.400 -0.033 0.000 2.032 66 K HA -0.174 4.136 4.320 -0.016 0.000 0.209 66 K C 1.830 178.425 176.600 -0.008 0.000 1.048 66 K CA 1.739 58.018 56.287 -0.015 0.000 0.927 66 K CB -0.360 32.140 32.500 0.000 0.000 0.712 66 K HN 0.423 nan 8.250 nan 0.000 0.441 67 A N 0.552 123.369 122.820 -0.005 0.000 1.933 67 A HA -0.099 4.211 4.320 -0.016 0.000 0.218 67 A C 2.239 179.821 177.584 -0.003 0.000 1.175 67 A CA 1.598 53.636 52.037 0.003 0.000 0.628 67 A CB -0.550 18.456 19.000 0.010 0.000 0.814 67 A HN 0.196 nan 8.150 nan 0.000 0.444 68 V N 0.057 119.964 119.914 -0.012 0.000 2.358 68 V HA -0.226 3.884 4.120 -0.016 0.000 0.246 68 V C 2.533 178.618 176.094 -0.015 0.000 1.047 68 V CA 1.880 64.172 62.300 -0.013 0.000 1.035 68 V CB -0.679 31.129 31.823 -0.025 0.000 0.658 68 V HN 0.571 nan 8.190 nan 0.000 0.452 69 L N -0.158 121.052 121.223 -0.021 0.000 2.141 69 L HA -0.173 4.157 4.340 -0.016 0.000 0.209 69 L C 2.556 179.416 176.870 -0.017 0.000 1.094 69 L CA 1.771 56.598 54.840 -0.022 0.000 0.763 69 L CB -0.533 41.511 42.059 -0.024 0.000 0.908 69 L HN 0.447 nan 8.230 nan 0.000 0.437 70 E N 0.838 121.031 120.200 -0.012 0.000 2.047 70 E HA -0.236 4.104 4.350 -0.016 0.000 0.191 70 E C 2.109 178.703 176.600 -0.009 0.000 0.987 70 E CA 1.202 57.597 56.400 -0.009 0.000 0.799 70 E CB 0.142 29.841 29.700 -0.002 0.000 0.752 70 E HN 0.384 nan 8.360 nan 0.000 0.449 71 K N 0.013 120.411 120.400 -0.003 0.000 2.148 71 K HA -0.084 4.227 4.320 -0.016 0.000 0.204 71 K C 2.117 178.717 176.600 0.001 0.000 1.050 71 K CA 0.869 57.158 56.287 0.004 0.000 0.942 71 K CB -0.076 32.432 32.500 0.012 0.000 0.724 71 K HN 0.139 nan 8.250 nan 0.000 0.446 72 A N 1.660 124.475 122.820 -0.007 0.000 1.933 72 A HA -0.166 4.144 4.320 -0.016 0.000 0.218 72 A C 1.975 179.530 177.584 -0.047 0.000 1.175 72 A CA 1.134 53.164 52.037 -0.013 0.000 0.628 72 A CB -0.354 18.637 19.000 -0.015 0.000 0.814 72 A HN 0.212 nan 8.150 nan 0.000 0.444 73 R N -0.216 120.253 120.500 -0.051 0.000 2.117 73 R HA -0.138 4.192 4.340 -0.016 0.000 0.243 73 R C 1.000 177.223 176.300 -0.127 0.000 1.143 73 R CA 1.549 57.605 56.100 -0.075 0.000 0.968 73 R CB -0.145 30.125 30.300 -0.049 0.000 0.863 73 R HN 0.805 nan 8.270 nan 0.000 0.444 74 Q N -0.180 119.556 119.800 -0.108 0.000 2.217 74 Q HA 0.147 4.477 4.340 -0.016 0.000 0.340 74 Q C -1.029 174.932 176.000 -0.066 0.000 0.893 74 Q CA -0.296 55.425 55.803 -0.137 0.000 1.142 74 Q CB -0.093 28.612 28.738 -0.055 0.000 1.288 74 Q HN 0.399 nan 8.270 nan 0.000 0.426 83 A N 1.112 123.945 122.820 0.021 0.000 2.587 83 A HA 0.876 5.186 4.320 -0.016 0.000 0.293 83 A C -1.405 176.191 177.584 0.021 0.000 1.087 83 A CA -0.692 51.360 52.037 0.025 0.000 0.692 83 A CB 1.319 20.316 19.000 -0.005 0.000 1.291 83 A HN 0.434 nan 8.150 nan 0.000 0.407 84 I N 1.173 121.751 120.570 0.013 0.000 2.433 84 I HA 0.583 4.743 4.170 -0.016 0.000 0.292 84 I C 0.483 176.534 176.117 -0.110 0.000 1.001 84 I CA -0.414 60.869 61.300 -0.029 0.000 1.119 84 I CB 1.971 39.988 38.000 0.027 0.000 1.289 84 I HN 0.790 nan 8.210 nan 0.000 0.438 85 A N 7.649 130.411 122.820 -0.098 0.000 2.312 85 A HA 0.883 5.194 4.320 -0.016 0.000 0.328 85 A C -0.864 176.626 177.584 -0.158 0.000 1.158 85 A CA -0.480 51.488 52.037 -0.115 0.000 0.821 85 A CB 0.848 19.798 19.000 -0.083 0.000 1.170 85 A HN 0.680 nan 8.150 nan 0.000 0.490 86 L N 1.986 123.099 121.223 -0.184 0.000 2.385 86 L HA 0.642 4.972 4.340 -0.016 0.000 0.273 86 L C 0.185 176.826 176.870 -0.381 0.000 0.990 86 L CA -0.533 54.115 54.840 -0.320 0.000 0.821 86 L CB 2.413 44.291 42.059 -0.301 0.000 1.279 86 L HN 0.940 nan 8.230 nan 0.000 0.412 87 T N -1.417 112.790 114.554 -0.578 0.000 2.907 87 T HA 0.832 5.172 4.350 -0.016 0.000 0.290 87 T C -0.811 173.367 174.700 -0.871 0.000 1.066 87 T CA -0.708 61.106 62.100 -0.477 0.000 1.012 87 T CB 2.069 70.818 68.868 -0.198 0.000 1.184 87 T HN 0.187 nan 8.240 nan 0.000 0.522 88 F N -0.510 119.353 119.950 -0.144 0.000 2.619 88 F HA 0.709 5.225 4.527 -0.018 0.000 0.308 88 F C -0.746 174.987 175.800 -0.112 0.000 1.097 88 F CA -0.849 57.034 58.000 -0.195 0.000 0.953 88 F CB 2.359 41.154 39.000 -0.342 0.000 1.287 88 F HN 0.807 nan 8.300 nan 0.000 0.446 89 D N 0.974 121.440 120.400 0.111 0.000 2.947 89 D HA 0.444 5.074 4.640 -0.016 0.000 0.224 89 D C -1.741 174.602 176.300 0.071 0.000 1.230 89 D CA -0.242 53.796 54.000 0.064 0.000 0.871 89 D CB 2.172 42.984 40.800 0.019 0.000 1.671 89 D HN 0.628 nan 8.370 nan 0.000 0.507 90 Q N 2.332 122.153 119.800 0.034 0.000 2.315 90 Q HA 0.659 4.989 4.340 -0.016 0.000 0.273 90 Q C -1.703 174.285 176.000 -0.019 0.000 1.053 90 Q CA -0.866 54.948 55.803 0.017 0.000 0.817 90 Q CB 2.025 30.780 28.738 0.029 0.000 1.326 90 Q HN 0.407 nan 8.270 nan 0.000 0.423 91 V N -0.028 119.853 119.914 -0.054 0.000 3.102 91 V HA 0.795 4.905 4.120 -0.016 0.000 0.312 91 V C -0.866 175.169 176.094 -0.099 0.000 1.135 91 V CA -0.822 61.436 62.300 -0.070 0.000 1.022 91 V CB 1.842 33.620 31.823 -0.075 0.000 1.056 91 V HN 0.562 nan 8.190 nan 0.000 0.436 92 V N 1.874 121.724 119.914 -0.107 0.000 2.539 92 V HA 0.589 4.699 4.120 -0.016 0.000 0.292 92 V C -0.234 175.783 176.094 -0.128 0.000 1.045 92 V CA -0.314 61.908 62.300 -0.130 0.000 0.945 92 V CB 1.821 33.557 31.823 -0.145 0.000 0.993 92 V HN 0.792 nan 8.190 nan 0.000 0.464 93 V N 4.396 124.240 119.914 -0.117 0.000 2.444 93 V HA 0.544 4.654 4.120 -0.016 0.000 0.294 93 V C -0.374 175.684 176.094 -0.061 0.000 1.022 93 V CA -0.872 61.376 62.300 -0.087 0.000 0.850 93 V CB 1.606 33.384 31.823 -0.075 0.000 0.992 93 V HN 0.801 nan 8.190 nan 0.000 0.426 94 K N 3.819 124.197 120.400 -0.036 0.000 2.450 94 K HA 0.739 5.049 4.320 -0.016 0.000 0.257 94 K C 0.614 177.217 176.600 0.006 0.000 0.953 94 K CA 0.652 56.949 56.287 0.017 0.000 0.844 94 K CB 1.184 33.736 32.500 0.086 0.000 1.103 94 K HN 0.940 nan 8.250 nan 0.000 0.429 95 G N 4.048 112.858 108.800 0.016 0.000 2.629 95 G HA2 -0.394 3.556 3.960 -0.016 0.000 0.313 95 G HA3 -0.394 3.556 3.960 -0.016 0.000 0.313 95 G C 0.286 175.193 174.900 0.011 0.000 1.217 95 G CA 0.750 45.860 45.100 0.017 0.000 0.994 95 G HN 0.794 nan 8.290 nan 0.000 0.549 96 D N 1.368 121.774 120.400 0.009 0.000 2.369 96 D HA 0.192 4.822 4.640 -0.016 0.000 0.211 96 D C 0.764 177.065 176.300 0.002 0.000 1.077 96 D CA 0.807 54.812 54.000 0.009 0.000 0.842 96 D CB 0.216 41.024 40.800 0.014 0.000 0.947 96 D HN 0.683 nan 8.370 nan 0.000 0.509 97 E N 0.813 121.007 120.200 -0.009 0.000 2.156 97 E HA 0.345 4.685 4.350 -0.016 0.000 0.279 97 E C -0.929 175.642 176.600 -0.048 0.000 0.965 97 E CA -0.708 55.680 56.400 -0.020 0.000 0.789 97 E CB 1.637 31.324 29.700 -0.021 0.000 1.098 97 E HN -0.170 nan 8.360 nan 0.000 0.397 98 V N 5.616 125.508 119.914 -0.038 0.000 2.461 98 V HA 0.339 4.449 4.120 -0.016 0.000 0.275 98 V C 0.184 176.238 176.094 -0.067 0.000 1.047 98 V CA -0.215 62.052 62.300 -0.055 0.000 0.955 98 V CB 0.952 32.756 31.823 -0.030 0.000 0.988 98 V HN 0.667 nan 8.190 nan 0.000 0.471 99 R N 3.146 123.575 120.500 -0.119 0.000 2.534 99 R HA 0.517 4.848 4.340 -0.016 0.000 0.301 99 R C -0.314 175.947 176.300 -0.064 0.000 0.961 99 R CA -0.697 55.307 56.100 -0.160 0.000 0.871 99 R CB 2.439 32.434 30.300 -0.508 0.000 1.170 99 R HN 0.644 nan 8.270 nan 0.000 0.446 100 E N 2.162 122.384 120.200 0.036 0.000 3.232 100 E HA 0.284 4.624 4.350 -0.016 0.000 0.248 100 E C -0.523 176.154 176.600 0.127 0.000 1.048 100 E CA -0.604 55.831 56.400 0.060 0.000 1.204 100 E CB 0.764 30.503 29.700 0.065 0.000 1.535 100 E HN 0.273 nan 8.360 nan 0.000 0.567 101 K N 1.826 122.292 120.400 0.110 0.000 2.382 101 K HA 0.156 4.466 4.320 -0.016 0.000 0.275 101 K C -2.051 174.653 176.600 0.173 0.000 1.009 101 K CA -1.157 55.206 56.287 0.127 0.000 0.970 101 K CB -0.012 32.529 32.500 0.069 0.000 0.934 101 K HN 0.242 nan 8.250 nan 0.000 0.479 102 P HA -0.037 nan 4.420 nan 0.000 0.271 102 P C 0.302 177.594 177.300 -0.012 0.000 1.218 102 P CA -0.052 63.081 63.100 0.055 0.000 0.780 102 P CB 0.536 32.197 31.700 -0.065 0.000 0.901 103 L N 0.483 121.669 121.223 -0.062 0.000 2.375 103 L HA 0.198 4.528 4.340 -0.016 0.000 0.215 103 L C 0.444 177.277 176.870 -0.061 0.000 1.108 103 L CA 0.576 55.391 54.840 -0.042 0.000 0.830 103 L CB -0.126 41.914 42.059 -0.033 0.000 0.959 103 L HN 0.420 nan 8.230 nan 0.000 0.457 104 S N -2.145 113.494 115.700 -0.102 0.000 2.638 104 S HA 0.323 4.783 4.470 -0.016 0.000 0.274 104 S C 0.736 175.268 174.600 -0.112 0.000 1.157 104 S CA -0.042 58.102 58.200 -0.092 0.000 0.826 104 S CB 1.072 64.217 63.200 -0.092 0.000 1.139 104 S HN 0.284 nan 8.310 nan 0.000 0.474 105 T N -1.343 113.161 114.554 -0.084 0.000 2.720 105 T HA -0.159 4.181 4.350 -0.016 0.000 0.268 105 T C 1.371 176.005 174.700 -0.110 0.000 1.037 105 T CA 1.692 63.743 62.100 -0.081 0.000 1.144 105 T CB -0.826 68.008 68.868 -0.056 0.000 0.864 105 T HN 0.730 nan 8.240 nan 0.000 0.444 106 E N 0.872 121.003 120.200 -0.115 0.000 2.058 106 E HA -0.241 4.099 4.350 -0.016 0.000 0.194 106 E C 2.488 178.968 176.600 -0.200 0.000 0.997 106 E CA 1.345 57.669 56.400 -0.127 0.000 0.801 106 E CB -0.198 29.439 29.700 -0.105 0.000 0.746 106 E HN 0.719 nan 8.360 nan 0.000 0.450 107 Q N -0.096 119.535 119.800 -0.282 0.000 2.079 107 Q HA -0.182 4.149 4.340 -0.016 0.000 0.200 107 Q C 2.355 177.923 176.000 -0.721 0.000 0.974 107 Q CA 1.538 57.023 55.803 -0.530 0.000 0.840 107 Q CB -0.225 28.158 28.738 -0.592 0.000 0.898 107 Q HN 0.390 nan 8.270 nan 0.000 0.430 108 C N 0.558 119.596 119.300 -0.437 0.000 2.429 108 C HA -0.124 4.326 4.460 -0.016 0.000 0.277 108 C C 2.879 177.794 174.990 -0.124 0.000 1.262 108 C CA 1.219 60.100 59.018 -0.229 0.000 1.733 108 C CB -0.986 26.701 27.740 -0.089 0.000 2.010 108 C HN 0.591 nan 8.230 nan 0.000 0.483 109 R N 0.197 120.620 120.500 -0.129 0.000 2.080 109 R HA -0.148 4.182 4.340 -0.016 0.000 0.236 109 R C 2.514 178.761 176.300 -0.089 0.000 1.137 109 R CA 2.154 58.203 56.100 -0.084 0.000 0.943 109 R CB -0.755 29.498 30.300 -0.078 0.000 0.846 109 R HN 0.566 nan 8.270 nan 0.000 0.431 110 S N -0.220 115.401 115.700 -0.131 0.000 2.359 110 S HA -0.156 4.305 4.470 -0.016 0.000 0.224 110 S C 1.813 176.391 174.600 -0.036 0.000 1.035 110 S CA 1.443 59.583 58.200 -0.100 0.000 1.018 110 S CB -0.406 62.720 63.200 -0.123 0.000 0.876 110 S HN 0.447 nan 8.310 nan 0.000 0.448 111 F N 1.165 120.989 119.950 -0.210 0.000 2.043 111 F HA -0.168 4.348 4.527 -0.019 0.000 0.297 111 F C 2.323 177.702 175.800 -0.702 0.000 1.121 111 F CA 1.322 59.106 58.000 -0.360 0.000 1.199 111 F CB -0.419 38.490 39.000 -0.152 0.000 0.968 111 F HN 0.247 nan 8.300 nan 0.000 0.478 112 I N 0.306 120.787 120.570 -0.148 0.000 2.163 112 I HA -0.322 3.838 4.170 -0.016 0.000 0.243 112 I C 2.745 178.790 176.117 -0.121 0.000 1.085 112 I CA 1.159 62.387 61.300 -0.119 0.000 1.347 112 I CB -0.858 37.166 38.000 0.039 0.000 1.044 112 I HN 0.095 nan 8.210 nan 0.000 0.408 113 A N 1.013 123.775 122.820 -0.096 0.000 1.948 113 A HA -0.261 4.049 4.320 -0.016 0.000 0.220 113 A C 2.466 179.900 177.584 -0.250 0.000 1.177 113 A CA 2.388 54.361 52.037 -0.107 0.000 0.636 113 A CB -0.892 18.054 19.000 -0.091 0.000 0.815 113 A HN 0.571 nan 8.150 nan 0.000 0.449 114 S N -1.501 114.004 115.700 -0.326 0.000 2.474 114 S HA -0.123 4.338 4.470 -0.016 0.000 0.235 114 S C 1.654 176.102 174.600 -0.254 0.000 0.997 114 S CA 1.038 59.057 58.200 -0.301 0.000 0.949 114 S CB -0.857 62.173 63.200 -0.282 0.000 0.766 114 S HN 0.691 nan 8.310 nan 0.000 0.517 115 Y N 1.879 122.090 120.300 -0.148 0.000 2.516 115 Y HA 0.222 4.761 4.550 -0.018 0.000 0.291 115 Y C 1.837 177.568 175.900 -0.283 0.000 1.131 115 Y CA 0.141 58.122 58.100 -0.198 0.000 1.281 115 Y CB -0.173 38.059 38.460 -0.379 0.000 1.013 115 Y HN 0.276 nan 8.280 nan 0.000 0.554 116 S N 0.557 115.940 115.700 -0.528 0.000 2.563 116 S HA 0.184 4.644 4.470 -0.016 0.000 0.294 116 S C 1.261 175.701 174.600 -0.268 0.000 1.279 116 S CA 0.646 58.312 58.200 -0.890 0.000 1.069 116 S CB -0.065 62.375 63.200 -1.266 0.000 0.828 116 S HN 0.779 nan 8.310 nan 0.000 0.497 117 G N 3.192 111.954 108.800 -0.064 0.000 2.225 117 G HA2 -0.080 3.870 3.960 -0.016 0.000 0.267 117 G HA3 -0.080 3.870 3.960 -0.016 0.000 0.267 117 G C 0.485 175.462 174.900 0.129 0.000 1.024 117 G CA 0.374 45.510 45.100 0.060 0.000 0.784 117 G HN 1.376 nan 8.290 nan 0.000 0.507 118 G N -1.936 106.991 108.800 0.210 0.000 2.749 118 G HA2 0.843 4.793 3.960 -0.016 0.000 0.300 118 G HA3 0.843 4.793 3.960 -0.016 0.000 0.300 118 G C -0.057 175.003 174.900 0.268 0.000 1.352 118 G CA -0.010 45.228 45.100 0.231 0.000 0.789 118 G HN 1.299 nan 8.290 nan 0.000 0.509 119 G N -1.570 107.303 108.800 0.122 0.000 2.400 119 G HA2 0.660 4.610 3.960 -0.016 0.000 0.333 119 G HA3 0.660 4.610 3.960 -0.016 0.000 0.333 119 G C -1.327 173.464 174.900 -0.183 0.000 1.143 119 G CA -0.483 44.427 45.100 -0.318 0.000 0.914 119 G HN 1.391 nan 8.290 nan 0.000 0.480 120 V N 2.383 122.123 119.914 -0.290 0.000 2.686 120 V HA 0.675 4.785 4.120 -0.016 0.000 0.306 120 V C -0.532 175.413 176.094 -0.249 0.000 1.065 120 V CA -1.059 61.119 62.300 -0.203 0.000 0.894 120 V CB 1.810 33.451 31.823 -0.303 0.000 1.004 120 V HN 0.845 nan 8.190 nan 0.000 0.424 121 R N 3.018 123.412 120.500 -0.175 0.000 2.536 121 R HA 0.710 5.041 4.340 -0.016 0.000 0.279 121 R C -0.403 175.813 176.300 -0.141 0.000 1.001 121 R CA -0.313 55.699 56.100 -0.146 0.000 1.027 121 R CB 1.919 32.162 30.300 -0.094 0.000 1.096 121 R HN 0.872 nan 8.270 nan 0.000 0.502 122 T N -1.852 112.632 114.554 -0.118 0.000 2.856 122 T HA 0.573 4.913 4.350 -0.016 0.000 0.283 122 T C -0.413 174.213 174.700 -0.123 0.000 1.008 122 T CA -0.735 61.301 62.100 -0.108 0.000 0.997 122 T CB 1.602 70.427 68.868 -0.071 0.000 0.992 122 T HN 0.174 nan 8.240 nan 0.000 0.454 123 V N 1.801 121.608 119.914 -0.178 0.000 2.531 123 V HA 0.846 4.957 4.120 -0.016 0.000 0.301 123 V C -0.033 175.957 176.094 -0.173 0.000 1.034 123 V CA -0.687 61.419 62.300 -0.323 0.000 0.865 123 V CB 1.173 32.598 31.823 -0.663 0.000 0.995 123 V HN 1.400 nan 8.190 nan 0.000 0.424 124 A N 3.289 126.084 122.820 -0.042 0.000 2.515 124 A HA 0.941 5.251 4.320 -0.016 0.000 0.296 124 A C -0.487 177.277 177.584 0.300 0.000 1.094 124 A CA -0.624 51.507 52.037 0.155 0.000 0.718 124 A CB 2.198 21.397 19.000 0.332 0.000 1.307 124 A HN 0.638 nan 8.150 nan 0.000 0.408 125 T N 1.608 116.364 114.554 0.337 0.000 2.812 125 T HA 0.586 4.926 4.350 -0.016 0.000 0.282 125 T C -1.510 173.424 174.700 0.389 0.000 0.990 125 T CA -0.001 62.316 62.100 0.363 0.000 0.960 125 T CB 0.428 69.458 68.868 0.271 0.000 0.948 125 T HN 0.357 nan 8.240 nan 0.000 0.438 126 Y N 1.483 121.782 120.300 -0.001 0.000 2.342 126 Y HA 0.705 5.246 4.550 -0.016 0.000 0.334 126 Y C 0.339 176.108 175.900 -0.218 0.000 1.067 126 Y CA -1.831 56.178 58.100 -0.151 0.000 1.128 126 Y CB 1.230 39.644 38.460 -0.077 0.000 1.200 126 Y HN 0.783 nan 8.280 nan 0.000 0.464 127 A N 4.021 126.721 122.820 -0.201 0.000 2.374 127 A HA 0.852 5.162 4.320 -0.016 0.000 0.317 127 A C -1.663 175.791 177.584 -0.216 0.000 1.094 127 A CA -0.815 51.121 52.037 -0.169 0.000 0.765 127 A CB 1.414 20.323 19.000 -0.151 0.000 1.268 127 A HN 0.818 nan 8.150 nan 0.000 0.438 128 L N 1.476 122.616 121.223 -0.139 0.000 2.431 128 L HA 0.746 5.076 4.340 -0.016 0.000 0.266 128 L C -1.440 175.379 176.870 -0.085 0.000 0.978 128 L CA -0.421 54.344 54.840 -0.125 0.000 0.822 128 L CB 1.855 43.858 42.059 -0.092 0.000 1.310 128 L HN 0.895 nan 8.230 nan 0.000 0.409 129 C N 4.190 123.443 119.300 -0.079 0.000 2.608 129 C HA 0.595 5.046 4.460 -0.016 0.000 0.325 129 C C -0.489 174.478 174.990 -0.038 0.000 1.147 129 C CA -0.511 58.475 59.018 -0.053 0.000 1.359 129 C CB 1.586 29.294 27.740 -0.054 0.000 1.912 129 C HN 0.595 nan 8.230 nan 0.000 0.466 130 V N 6.709 126.611 119.914 -0.021 0.000 2.439 130 V HA 0.139 4.249 4.120 -0.016 0.000 0.271 130 V C 0.514 176.600 176.094 -0.014 0.000 1.040 130 V CA -0.042 62.253 62.300 -0.008 0.000 1.002 130 V CB 1.011 32.834 31.823 0.001 0.000 1.000 130 V HN 0.719 nan 8.190 nan 0.000 0.477 131 V N 5.715 125.620 119.914 -0.015 0.000 2.557 131 V HA 0.356 4.466 4.120 -0.016 0.000 0.301 131 V C 1.480 177.566 176.094 -0.013 0.000 1.026 131 V CA 1.587 63.877 62.300 -0.017 0.000 1.137 131 V CB -0.026 31.787 31.823 -0.017 0.000 0.917 131 V HN 1.278 nan 8.190 nan 0.000 0.484 132 G N 3.531 112.322 108.800 -0.015 0.000 2.213 132 G HA2 -0.206 3.745 3.960 -0.016 0.000 0.226 132 G HA3 -0.206 3.745 3.960 -0.016 0.000 0.226 132 G C 0.306 175.199 174.900 -0.011 0.000 0.992 132 G CA 0.256 45.349 45.100 -0.013 0.000 0.632 132 G HN 1.167 nan 8.290 nan 0.000 0.511 133 T N -2.297 112.250 114.554 -0.012 0.000 2.937 133 T HA 0.723 5.063 4.350 -0.016 0.000 0.283 133 T C 0.662 175.354 174.700 -0.012 0.000 1.012 133 T CA 0.131 62.224 62.100 -0.011 0.000 0.997 133 T CB 2.017 70.879 68.868 -0.010 0.000 1.136 133 T HN -0.097 nan 8.240 nan 0.000 0.551 134 E N 0.016 120.210 120.200 -0.011 0.000 2.476 134 E HA 0.141 4.481 4.350 -0.016 0.000 0.199 134 E C 0.026 176.618 176.600 -0.013 0.000 1.021 134 E CA -0.059 56.334 56.400 -0.011 0.000 0.907 134 E CB -0.059 29.637 29.700 -0.008 0.000 0.974 134 E HN 0.596 nan 8.360 nan 0.000 0.489 135 N N 1.166 119.857 118.700 -0.014 0.000 2.420 135 N HA 0.082 4.812 4.740 -0.016 0.000 0.249 135 N C -1.145 174.351 175.510 -0.024 0.000 1.033 135 N CA -0.224 52.816 53.050 -0.016 0.000 0.944 135 N CB 0.849 39.328 38.487 -0.014 0.000 1.113 135 N HN -0.307 nan 8.380 nan 0.000 0.502 136 V N 5.514 125.411 119.914 -0.028 0.000 2.318 136 V HA 0.290 4.400 4.120 -0.016 0.000 0.271 136 V C 0.531 176.599 176.094 -0.043 0.000 1.030 136 V CA -0.735 61.541 62.300 -0.040 0.000 0.844 136 V CB 0.466 32.263 31.823 -0.043 0.000 1.015 136 V HN 0.516 nan 8.190 nan 0.000 0.460 137 L N 5.999 127.194 121.223 -0.047 0.000 2.397 137 L HA 0.597 4.927 4.340 -0.016 0.000 0.271 137 L C 0.036 176.866 176.870 -0.066 0.000 1.148 137 L CA -0.256 54.554 54.840 -0.049 0.000 0.825 137 L CB 1.351 43.386 42.059 -0.040 0.000 1.117 137 L HN 0.589 nan 8.230 nan 0.000 0.456 138 V N -0.067 119.799 119.914 -0.079 0.000 2.962 138 V HA 1.010 5.120 4.120 -0.016 0.000 0.313 138 V C -0.597 175.402 176.094 -0.159 0.000 1.099 138 V CA -0.628 61.607 62.300 -0.110 0.000 0.971 138 V CB 1.771 33.521 31.823 -0.122 0.000 1.028 138 V HN 0.873 nan 8.190 nan 0.000 0.430 139 A N 1.938 124.653 122.820 -0.175 0.000 2.488 139 A HA 0.828 5.138 4.320 -0.016 0.000 0.298 139 A C -1.028 176.439 177.584 -0.195 0.000 1.044 139 A CA -0.642 51.273 52.037 -0.204 0.000 0.693 139 A CB 1.370 20.292 19.000 -0.130 0.000 1.272 139 A HN 1.045 nan 8.150 nan 0.000 0.402 140 H N 1.374 120.470 119.070 0.043 0.000 2.482 140 H HA 0.458 5.004 4.556 -0.018 0.000 0.344 140 H C -0.484 174.847 175.328 0.004 0.000 1.151 140 H CA -0.367 55.746 56.048 0.108 0.000 1.300 140 H CB 1.487 31.429 29.762 0.300 0.000 1.494 140 H HN 0.743 nan 8.280 nan 0.000 0.542 141 N N 1.146 119.939 118.700 0.155 0.000 2.310 141 N HA 0.124 4.855 4.740 -0.016 0.000 0.292 141 N C -1.409 174.165 175.510 0.106 0.000 1.049 141 N CA -0.259 52.823 53.050 0.053 0.000 0.849 141 N CB 2.614 41.031 38.487 -0.117 0.000 1.532 141 N HN 0.662 nan 8.380 nan 0.000 0.479 142 E N 1.797 122.059 120.200 0.104 0.000 2.248 142 E HA 0.418 4.759 4.350 -0.016 0.000 0.267 142 E C -1.198 175.432 176.600 0.051 0.000 0.877 142 E CA -0.526 55.919 56.400 0.075 0.000 0.759 142 E CB 1.773 31.574 29.700 0.167 0.000 1.182 142 E HN 0.623 nan 8.360 nan 0.000 0.418 143 T N 0.489 115.051 114.554 0.013 0.000 2.916 143 T HA 0.574 4.915 4.350 -0.016 0.000 0.292 143 T C -0.681 173.991 174.700 -0.047 0.000 1.064 143 T CA -0.895 61.203 62.100 -0.002 0.000 1.011 143 T CB 1.745 70.606 68.868 -0.012 0.000 1.152 143 T HN 0.459 nan 8.240 nan 0.000 0.510 144 E N 0.164 120.325 120.200 -0.065 0.000 2.260 144 E HA 0.494 4.834 4.350 -0.016 0.000 0.266 144 E C -1.406 175.018 176.600 -0.294 0.000 0.887 144 E CA -0.642 55.638 56.400 -0.201 0.000 0.777 144 E CB 1.839 31.453 29.700 -0.143 0.000 1.205 144 E HN 0.746 nan 8.360 nan 0.000 0.414 145 T N 3.902 118.192 114.554 -0.441 0.000 2.797 145 T HA 0.474 4.814 4.350 -0.016 0.000 0.279 145 T C -0.942 173.374 174.700 -0.640 0.000 0.991 145 T CA -0.356 61.484 62.100 -0.433 0.000 0.979 145 T CB 0.256 68.889 68.868 -0.392 0.000 0.943 145 T HN 0.229 nan 8.240 nan 0.000 0.444 146 F N 2.595 122.402 119.950 -0.238 0.000 2.444 146 F HA 0.608 5.126 4.527 -0.015 0.000 0.342 146 F C -0.337 175.348 175.800 -0.192 0.000 1.121 146 F CA -1.101 56.837 58.000 -0.103 0.000 0.997 146 F CB 0.980 39.959 39.000 -0.034 0.000 1.130 146 F HN 0.459 nan 8.300 nan 0.000 0.454 147 F N 0.978 121.073 119.950 0.242 0.000 2.458 147 F HA 0.514 5.031 4.527 -0.017 0.000 0.330 147 F C 0.625 176.571 175.800 0.243 0.000 1.082 147 F CA -0.829 57.333 58.000 0.269 0.000 0.995 147 F CB 1.725 40.935 39.000 0.351 0.000 1.170 147 F HN 0.456 nan 8.300 nan 0.000 0.478 148 S N 1.062 117.040 115.700 0.463 0.000 2.634 148 S HA 0.376 4.836 4.470 -0.016 0.000 0.261 148 S C -0.360 174.432 174.600 0.319 0.000 1.271 148 S CA -1.074 57.335 58.200 0.348 0.000 0.985 148 S CB 0.502 63.898 63.200 0.326 0.000 0.968 148 S HN 0.538 nan 8.310 nan 0.000 0.568 149 K N 0.804 121.307 120.400 0.171 0.000 2.382 149 K HA 0.384 4.695 4.320 -0.016 0.000 0.275 149 K C -0.676 175.949 176.600 0.040 0.000 1.009 149 K CA 0.103 56.383 56.287 -0.010 0.000 0.970 149 K CB 0.058 32.553 32.500 -0.008 0.000 0.934 149 K HN 0.593 nan 8.250 nan 0.000 0.479 150 F N -1.401 118.476 119.950 -0.122 0.000 2.626 150 F HA 0.649 5.166 4.527 -0.017 0.000 0.311 150 F C -0.032 175.684 175.800 -0.140 0.000 1.088 150 F CA -1.244 56.606 58.000 -0.250 0.000 0.949 150 F CB 0.827 39.410 39.000 -0.695 0.000 1.322 150 F HN 0.494 nan 8.300 nan 0.000 0.461 151 G N 0.127 109.010 108.800 0.137 0.000 2.642 151 G HA2 0.302 4.252 3.960 -0.016 0.000 0.291 151 G HA3 0.302 4.252 3.960 -0.016 0.000 0.291 151 G C -0.236 174.727 174.900 0.106 0.000 1.345 151 G CA -0.647 44.492 45.100 0.066 0.000 1.043 151 G HN 0.656 nan 8.290 nan 0.000 0.528 152 D N 0.263 120.691 120.400 0.047 0.000 2.182 152 D HA -0.139 4.491 4.640 -0.016 0.000 0.201 152 D C 2.147 178.470 176.300 0.037 0.000 0.986 152 D CA 1.584 55.605 54.000 0.036 0.000 0.847 152 D CB -0.057 40.749 40.800 0.010 0.000 0.942 152 D HN 0.574 nan 8.370 nan 0.000 0.467 153 D N 0.995 121.419 120.400 0.040 0.000 2.097 153 D HA -0.168 4.462 4.640 -0.016 0.000 0.195 153 D C 2.271 178.584 176.300 0.021 0.000 0.989 153 D CA 0.583 54.601 54.000 0.030 0.000 0.827 153 D CB -0.731 40.090 40.800 0.036 0.000 0.966 153 D HN 0.269 nan 8.370 nan 0.000 0.456 154 I N 0.700 121.286 120.570 0.028 0.000 2.252 154 I HA -0.218 3.942 4.170 -0.016 0.000 0.245 154 I C 2.741 178.807 176.117 -0.085 0.000 1.102 154 I CA 0.503 61.778 61.300 -0.041 0.000 1.385 154 I CB -0.083 37.850 38.000 -0.113 0.000 1.064 154 I HN -0.123 nan 8.210 nan 0.000 0.414 155 V N 0.614 120.522 119.914 -0.009 0.000 2.252 155 V HA -0.297 3.813 4.120 -0.016 0.000 0.249 155 V C 2.521 178.601 176.094 -0.023 0.000 1.056 155 V CA 1.886 64.184 62.300 -0.003 0.000 1.022 155 V CB -0.666 31.196 31.823 0.065 0.000 0.641 155 V HN 0.418 nan 8.190 nan 0.000 0.445 156 E N -0.029 120.164 120.200 -0.011 0.000 2.110 156 E HA -0.191 4.149 4.350 -0.016 0.000 0.193 156 E C 2.369 178.957 176.600 -0.020 0.000 0.988 156 E CA 1.098 57.489 56.400 -0.015 0.000 0.804 156 E CB -0.331 29.364 29.700 -0.008 0.000 0.745 156 E HN 0.571 nan 8.360 nan 0.000 0.458 157 R N 0.081 120.568 120.500 -0.023 0.000 2.073 157 R HA -0.070 4.260 4.340 -0.016 0.000 0.234 157 R C 2.484 178.765 176.300 -0.030 0.000 1.134 157 R CA 1.810 57.897 56.100 -0.022 0.000 0.952 157 R CB -0.436 29.853 30.300 -0.018 0.000 0.850 157 R HN 0.118 nan 8.270 nan 0.000 0.433 158 T N 1.614 116.138 114.554 -0.049 0.000 2.708 158 T HA -0.110 4.230 4.350 -0.016 0.000 0.266 158 T C 1.883 176.565 174.700 -0.030 0.000 1.037 158 T CA 1.023 63.094 62.100 -0.049 0.000 1.146 158 T CB -0.202 68.616 68.868 -0.082 0.000 0.865 158 T HN 0.120 nan 8.240 nan 0.000 0.435 159 L N 0.726 121.932 121.223 -0.028 0.000 2.043 159 L HA -0.175 4.155 4.340 -0.016 0.000 0.212 159 L C 2.770 179.628 176.870 -0.019 0.000 1.075 159 L CA 1.583 56.410 54.840 -0.022 0.000 0.752 159 L CB -0.567 41.478 42.059 -0.024 0.000 0.891 159 L HN 0.375 nan 8.230 nan 0.000 0.432 160 E N -0.358 119.831 120.200 -0.018 0.000 2.160 160 E HA -0.227 4.113 4.350 -0.016 0.000 0.195 160 E C 2.260 178.852 176.600 -0.013 0.000 0.991 160 E CA 0.904 57.295 56.400 -0.015 0.000 0.810 160 E CB -0.009 29.683 29.700 -0.013 0.000 0.742 160 E HN 0.447 nan 8.360 nan 0.000 0.466 161 R N -0.797 119.695 120.500 -0.014 0.000 2.189 161 R HA -0.026 4.304 4.340 -0.016 0.000 0.218 161 R C 1.748 178.041 176.300 -0.011 0.000 1.074 161 R CA 0.675 56.767 56.100 -0.012 0.000 0.991 161 R CB 0.038 30.330 30.300 -0.013 0.000 0.883 161 R HN 0.309 nan 8.270 nan 0.000 0.457 162 G N 0.131 108.924 108.800 -0.012 0.000 2.267 162 G HA2 -0.412 3.539 3.960 -0.016 0.000 0.257 162 G HA3 -0.412 3.539 3.960 -0.016 0.000 0.257 162 G C 1.091 175.986 174.900 -0.008 0.000 0.998 162 G CA 0.459 45.553 45.100 -0.010 0.000 0.620 162 G HN 0.475 nan 8.290 nan 0.000 0.529 163 A N 0.471 123.285 122.820 -0.010 0.000 1.978 163 A HA 0.009 4.319 4.320 -0.016 0.000 0.220 163 A C 2.870 180.449 177.584 -0.008 0.000 1.170 163 A CA 2.650 54.679 52.037 -0.013 0.000 0.636 163 A CB -1.324 17.663 19.000 -0.022 0.000 0.810 163 A HN 1.804 nan 8.150 nan 0.000 0.448 164 C N -1.658 117.642 119.300 0.001 0.000 2.403 164 C HA -0.147 4.303 4.460 -0.016 0.000 0.279 164 C C 2.472 177.484 174.990 0.037 0.000 1.269 164 C CA 1.167 60.199 59.018 0.023 0.000 1.774 164 C CB -1.486 26.273 27.740 0.031 0.000 1.993 164 C HN 0.508 nan 8.230 nan 0.000 0.496 165 M N 2.387 121.999 119.600 0.019 0.000 2.358 165 M HA -0.055 4.415 4.480 -0.016 0.000 0.264 165 M C 1.193 177.508 176.300 0.025 0.000 1.064 165 M CA 1.255 56.567 55.300 0.020 0.000 1.093 165 M CB -1.262 31.340 32.600 0.002 0.000 1.401 165 M HN 0.578 nan 8.290 nan 0.000 0.440 166 N N -0.074 118.634 118.700 0.013 0.000 2.268 166 N HA 0.083 4.814 4.740 -0.016 0.000 0.204 166 N C -0.362 175.148 175.510 0.001 0.000 1.124 166 N CA 0.105 53.158 53.050 0.006 0.000 0.838 166 N CB 0.598 39.081 38.487 -0.006 0.000 0.994 166 N HN 0.081 nan 8.380 nan 0.000 0.489 167 S N 0.247 115.955 115.700 0.014 0.000 2.532 167 S HA 0.613 5.073 4.470 -0.016 0.000 0.301 167 S C -0.096 174.527 174.600 0.038 0.000 1.083 167 S CA -0.822 57.380 58.200 0.003 0.000 1.025 167 S CB 2.380 65.569 63.200 -0.017 0.000 1.056 167 S HN 0.289 nan 8.310 nan 0.000 0.494 168 A N 1.191 124.019 122.820 0.013 0.000 2.546 168 A HA 0.475 4.785 4.320 -0.016 0.000 0.243 168 A C 1.484 179.082 177.584 0.023 0.000 1.063 168 A CA 0.502 52.549 52.037 0.017 0.000 0.757 168 A CB -1.116 17.871 19.000 -0.022 0.000 0.991 168 A HN 1.929 nan 8.150 nan 0.000 0.503 169 G N 1.415 110.235 108.800 0.034 0.000 2.180 169 G HA2 0.095 4.045 3.960 -0.016 0.000 0.263 169 G HA3 0.095 4.045 3.960 -0.016 0.000 0.263 169 G C 1.679 176.758 174.900 0.299 0.000 0.989 169 G CA 1.092 46.158 45.100 -0.056 0.000 0.692 169 G HN 2.814 nan 8.290 nan 0.000 0.526 170 G N -1.670 107.310 108.800 0.300 0.000 2.258 170 G HA2 -0.041 3.909 3.960 -0.016 0.000 0.274 170 G HA3 -0.041 3.909 3.960 -0.016 0.000 0.274 170 G C 0.400 175.427 174.900 0.213 0.000 1.021 170 G CA 0.829 46.081 45.100 0.254 0.000 0.798 170 G HN 1.854 nan 8.290 nan 0.000 0.507 171 L N 1.061 122.363 121.223 0.131 0.000 2.278 171 L HA 0.632 4.963 4.340 -0.016 0.000 0.287 171 L C 0.405 177.277 176.870 0.002 0.000 1.072 171 L CA -0.753 54.107 54.840 0.033 0.000 0.819 171 L CB 1.568 43.541 42.059 -0.143 0.000 1.176 171 L HN 0.611 nan 8.230 nan 0.000 0.435 172 V N 4.566 124.495 119.914 0.025 0.000 2.380 172 V HA 0.264 4.374 4.120 -0.016 0.000 0.268 172 V C 0.770 176.878 176.094 0.024 0.000 1.008 172 V CA -0.116 62.179 62.300 -0.010 0.000 0.823 172 V CB 0.531 32.344 31.823 -0.017 0.000 1.053 172 V HN 0.628 nan 8.190 nan 0.000 0.446 173 V N 0.627 120.552 119.914 0.017 0.000 2.759 173 V HA -0.075 4.035 4.120 -0.016 0.000 0.256 173 V C 2.150 178.253 176.094 0.015 0.000 1.080 173 V CA 1.861 64.191 62.300 0.049 0.000 1.101 173 V CB -0.510 31.307 31.823 -0.010 0.000 0.698 173 V HN 0.887 nan 8.190 nan 0.000 0.477 174 E N 1.801 121.984 120.200 -0.027 0.000 2.427 174 E HA -0.112 4.228 4.350 -0.016 0.000 0.196 174 E C 0.635 177.230 176.600 -0.008 0.000 1.028 174 E CA 0.557 56.943 56.400 -0.024 0.000 0.864 174 E CB -0.575 29.083 29.700 -0.069 0.000 0.813 174 E HN 0.761 nan 8.360 nan 0.000 0.514 175 D N 1.659 122.057 120.400 -0.004 0.000 2.455 175 D HA -0.089 4.541 4.640 -0.016 0.000 0.241 175 D C 1.082 177.386 176.300 0.007 0.000 1.138 175 D CA 0.136 54.133 54.000 -0.004 0.000 0.877 175 D CB 0.881 41.674 40.800 -0.012 0.000 1.187 175 D HN 0.070 nan 8.370 nan 0.000 0.451 176 E N 2.225 122.426 120.200 0.003 0.000 2.086 176 E HA -0.300 4.040 4.350 -0.016 0.000 0.200 176 E C 0.687 177.297 176.600 0.016 0.000 1.012 176 E CA 1.719 58.124 56.400 0.008 0.000 0.812 176 E CB 0.182 29.885 29.700 0.004 0.000 0.743 176 E HN 0.622 nan 8.360 nan 0.000 0.453 177 D N -0.566 119.840 120.400 0.010 0.000 2.162 177 D HA -0.094 4.536 4.640 -0.016 0.000 0.205 177 D C 2.108 178.451 176.300 0.073 0.000 0.964 177 D CA 0.615 54.634 54.000 0.032 0.000 0.847 177 D CB -0.063 40.727 40.800 -0.017 0.000 0.988 177 D HN 0.235 nan 8.370 nan 0.000 0.480 178 M N 0.817 120.418 119.600 0.002 0.000 2.080 178 M HA -0.135 4.335 4.480 -0.016 0.000 0.260 178 M C 2.434 178.865 176.300 0.219 0.000 1.068 178 M CA 0.884 56.232 55.300 0.079 0.000 1.109 178 M CB -1.179 31.474 32.600 0.088 0.000 1.342 178 M HN -0.107 nan 8.290 nan 0.000 0.405 179 S N -0.097 115.671 115.700 0.113 0.000 2.387 179 S HA -0.151 4.309 4.470 -0.016 0.000 0.230 179 S C 1.951 176.582 174.600 0.052 0.000 1.035 179 S CA 1.385 59.626 58.200 0.068 0.000 1.014 179 S CB -0.128 63.091 63.200 0.032 0.000 0.836 179 S HN 0.417 nan 8.310 nan 0.000 0.466 180 R N -0.539 119.983 120.500 0.036 0.000 2.285 180 R HA 0.055 4.386 4.340 -0.016 0.000 0.213 180 R C 1.388 177.591 176.300 -0.162 0.000 1.068 180 R CA 1.078 57.133 56.100 -0.074 0.000 1.004 180 R CB -0.099 30.123 30.300 -0.129 0.000 0.873 180 R HN 0.546 nan 8.270 nan 0.000 0.467 181 H N -1.282 117.870 119.070 0.137 0.000 2.755 181 H HA 0.177 4.723 4.556 -0.016 0.000 0.273 181 H C -0.238 175.233 175.328 0.238 0.000 1.055 181 H CA -0.091 56.111 56.048 0.257 0.000 1.191 181 H CB 0.789 30.798 29.762 0.412 0.000 1.536 181 H HN -0.113 nan 8.280 nan 0.000 0.529 182 V N 2.470 122.456 119.914 0.120 0.000 2.439 182 V HA -0.049 4.061 4.120 -0.016 0.000 0.271 182 V C 1.518 177.587 176.094 -0.040 0.000 1.040 182 V CA 0.172 62.384 62.300 -0.146 0.000 1.002 182 V CB 1.448 33.142 31.823 -0.217 0.000 1.000 182 V HN 0.083 nan 8.190 nan 0.000 0.477 183 V N 5.643 125.549 119.914 -0.013 0.000 2.331 183 V HA 0.096 4.206 4.120 -0.016 0.000 0.242 183 V C 0.852 176.950 176.094 0.007 0.000 1.034 183 V CA 1.444 63.760 62.300 0.027 0.000 1.027 183 V CB -0.340 31.524 31.823 0.069 0.000 0.667 183 V HN 1.035 nan 8.190 nan 0.000 0.457 184 R N -0.873 119.644 120.500 0.029 0.000 2.716 184 R HA 0.666 4.996 4.340 -0.016 0.000 0.271 184 R C -1.844 174.505 176.300 0.082 0.000 1.028 184 R CA -0.864 55.260 56.100 0.039 0.000 0.883 184 R CB 1.680 31.995 30.300 0.026 0.000 1.250 184 R HN 0.082 nan 8.270 nan 0.000 0.465 185 I N 1.459 122.061 120.570 0.054 0.000 2.498 185 I HA 0.307 4.467 4.170 -0.016 0.000 0.290 185 I C -0.588 175.578 176.117 0.082 0.000 1.032 185 I CA -1.419 59.910 61.300 0.049 0.000 1.073 185 I CB 2.557 40.546 38.000 -0.018 0.000 1.251 185 I HN 0.320 nan 8.210 nan 0.000 0.426 186 V N 6.109 126.097 119.914 0.124 0.000 2.368 186 V HA 0.747 4.857 4.120 -0.016 0.000 0.266 186 V C 0.736 176.865 176.094 0.057 0.000 1.045 186 V CA 0.445 62.805 62.300 0.101 0.000 0.899 186 V CB -0.068 31.848 31.823 0.154 0.000 1.006 186 V HN 1.133 nan 8.190 nan 0.000 0.470 187 G N 4.774 113.600 108.800 0.043 0.000 2.378 187 G HA2 0.052 4.003 3.960 -0.016 0.000 0.198 187 G HA3 0.052 4.003 3.960 -0.016 0.000 0.198 187 G C -0.244 174.674 174.900 0.030 0.000 1.223 187 G CA -0.222 44.900 45.100 0.037 0.000 1.088 187 G HN 1.166 nan 8.290 nan 0.000 0.530 188 T N -2.881 111.698 114.554 0.041 0.000 2.907 188 T HA 0.712 5.052 4.350 -0.016 0.000 0.292 188 T C 1.586 176.328 174.700 0.069 0.000 1.043 188 T CA 0.846 62.971 62.100 0.043 0.000 1.003 188 T CB 1.585 70.485 68.868 0.052 0.000 1.084 188 T HN 2.047 nan 8.240 nan 0.000 0.483 189 S N 0.542 116.284 115.700 0.069 0.000 2.399 189 S HA -0.150 4.310 4.470 -0.016 0.000 0.231 189 S C 1.605 176.342 174.600 0.228 0.000 1.022 189 S CA 0.554 58.814 58.200 0.099 0.000 0.983 189 S CB -1.262 61.990 63.200 0.087 0.000 0.803 189 S HN 0.745 nan 8.310 nan 0.000 0.480 190 Y N 2.145 122.494 120.300 0.083 0.000 2.224 190 Y HA -0.047 4.494 4.550 -0.016 0.000 0.289 190 Y C 2.979 178.992 175.900 0.187 0.000 1.146 190 Y CA 0.342 58.568 58.100 0.210 0.000 1.182 190 Y CB -0.664 37.930 38.460 0.224 0.000 0.983 190 Y HN 0.481 nan 8.280 nan 0.000 0.524 191 G N -0.481 108.488 108.800 0.282 0.000 2.421 191 G HA2 -0.234 3.717 3.960 -0.016 0.000 0.216 191 G HA3 -0.234 3.717 3.960 -0.016 0.000 0.216 191 G C 1.642 176.616 174.900 0.124 0.000 1.171 191 G CA 1.241 46.466 45.100 0.209 0.000 0.775 191 G HN 0.244 nan 8.290 nan 0.000 0.543 192 V N 0.760 120.709 119.914 0.058 0.000 2.407 192 V HA -0.159 3.952 4.120 -0.016 0.000 0.248 192 V C 2.789 178.838 176.094 -0.076 0.000 1.055 192 V CA 1.933 64.221 62.300 -0.019 0.000 1.049 192 V CB -0.483 31.310 31.823 -0.050 0.000 0.662 192 V HN 0.312 nan 8.190 nan 0.000 0.455 193 R N 0.067 120.483 120.500 -0.141 0.000 2.280 193 R HA 0.160 4.490 4.340 -0.016 0.000 0.207 193 R C 1.645 177.781 176.300 -0.273 0.000 1.043 193 R CA 0.809 56.666 56.100 -0.405 0.000 1.006 193 R CB -0.020 29.684 30.300 -0.994 0.000 0.885 193 R HN 0.625 nan 8.270 nan 0.000 0.467 194 G N -0.403 108.388 108.800 -0.016 0.000 2.175 194 G HA2 -0.157 3.793 3.960 -0.016 0.000 0.182 194 G HA3 -0.157 3.793 3.960 -0.016 0.000 0.182 194 G C -0.036 174.864 174.900 -0.001 0.000 1.003 194 G CA -0.387 44.718 45.100 0.009 0.000 0.666 194 G HN 0.119 nan 8.290 nan 0.000 0.506 195 M N 1.171 120.901 119.600 0.217 0.000 2.302 195 M HA 0.344 4.814 4.480 -0.016 0.000 0.207 195 M C -0.849 175.650 176.300 0.332 0.000 1.016 195 M CA -0.787 54.604 55.300 0.151 0.000 0.941 195 M CB 1.199 33.681 32.600 -0.197 0.000 2.701 195 M HN 0.204 nan 8.290 nan 0.000 0.377 196 E N 4.264 124.743 120.200 0.466 0.000 2.129 196 E HA 0.412 4.752 4.350 -0.016 0.000 0.283 196 E C -1.956 174.823 176.600 0.300 0.000 1.080 196 E CA -1.615 54.987 56.400 0.337 0.000 0.867 196 E CB 1.200 31.032 29.700 0.220 0.000 1.056 196 E HN 0.257 nan 8.360 nan 0.000 0.404 197 P HA -0.183 nan 4.420 nan 0.000 0.218 197 P C 0.770 178.168 177.300 0.164 0.000 1.148 197 P CA 1.705 64.878 63.100 0.122 0.000 0.822 197 P CB 0.145 31.455 31.700 -0.651 0.000 0.784 198 A N -0.545 122.312 122.820 0.061 0.000 1.978 198 A HA -0.174 4.137 4.320 -0.016 0.000 0.220 198 A C 2.295 179.938 177.584 0.098 0.000 1.170 198 A CA 1.832 53.918 52.037 0.082 0.000 0.636 198 A CB -1.703 17.321 19.000 0.039 0.000 0.810 198 A HN 0.072 nan 8.150 nan 0.000 0.448 199 V N -0.487 119.464 119.914 0.061 0.000 2.307 199 V HA -0.223 3.887 4.120 -0.016 0.000 0.245 199 V C 2.542 178.685 176.094 0.082 0.000 1.045 199 V CA 1.971 64.241 62.300 -0.051 0.000 1.024 199 V CB -0.877 30.671 31.823 -0.458 0.000 0.651 199 V HN 0.378 nan 8.190 nan 0.000 0.449 200 V N -0.049 120.018 119.914 0.254 0.000 2.343 200 V HA -0.205 3.906 4.120 -0.016 0.000 0.247 200 V C 2.581 178.823 176.094 0.246 0.000 1.051 200 V CA 1.769 64.206 62.300 0.228 0.000 1.036 200 V CB -0.712 31.202 31.823 0.151 0.000 0.654 200 V HN 0.580 nan 8.190 nan 0.000 0.451 201 E N 0.544 120.985 120.200 0.402 0.000 2.085 201 E HA -0.259 4.081 4.350 -0.016 0.000 0.194 201 E C 2.235 178.950 176.600 0.191 0.000 0.994 201 E CA 1.365 57.979 56.400 0.357 0.000 0.801 201 E CB -0.261 29.630 29.700 0.318 0.000 0.743 201 E HN 0.621 nan 8.360 nan 0.000 0.453 202 K N 0.585 121.062 120.400 0.129 0.000 2.026 202 K HA -0.080 4.230 4.320 -0.016 0.000 0.208 202 K C 2.445 179.077 176.600 0.053 0.000 1.048 202 K CA 0.856 57.185 56.287 0.070 0.000 0.929 202 K CB -0.222 32.298 32.500 0.034 0.000 0.713 202 K HN 0.060 nan 8.250 nan 0.000 0.439 203 L N 0.954 122.206 121.223 0.048 0.000 2.046 203 L HA -0.207 4.123 4.340 -0.016 0.000 0.208 203 L C 2.341 179.235 176.870 0.040 0.000 1.077 203 L CA 1.105 55.961 54.840 0.026 0.000 0.747 203 L CB -0.427 41.638 42.059 0.011 0.000 0.896 203 L HN 0.173 nan 8.230 nan 0.000 0.432 204 L N -0.470 120.798 121.223 0.075 0.000 2.083 204 L HA -0.209 4.121 4.340 -0.016 0.000 0.209 204 L C 2.809 179.724 176.870 0.074 0.000 1.083 204 L CA 1.532 56.427 54.840 0.092 0.000 0.752 204 L CB -0.604 41.552 42.059 0.160 0.000 0.899 204 L HN 0.403 nan 8.230 nan 0.000 0.433 205 S N -0.991 114.753 115.700 0.075 0.000 2.474 205 S HA -0.198 4.262 4.470 -0.016 0.000 0.235 205 S C 1.663 176.284 174.600 0.034 0.000 0.997 205 S CA 0.729 58.962 58.200 0.054 0.000 0.949 205 S CB -0.240 62.993 63.200 0.056 0.000 0.766 205 S HN 0.528 nan 8.310 nan 0.000 0.517 206 Q N 0.448 120.265 119.800 0.028 0.000 2.320 206 Q HA 0.384 4.714 4.340 -0.016 0.000 0.201 206 Q C 0.200 176.206 176.000 0.010 0.000 0.910 206 Q CA -0.241 55.570 55.803 0.014 0.000 0.946 206 Q CB 0.052 28.793 28.738 0.005 0.000 1.062 206 Q HN 0.569 nan 8.270 nan 0.000 0.503 207 L N 0.000 121.232 121.223 0.015 0.000 2.949 207 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 207 L CA 0.000 54.847 54.840 0.011 0.000 0.813 207 L CB 0.000 42.070 42.059 0.018 0.000 0.961 207 L HN 0.000 nan 8.230 nan 0.000 0.502