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 1fl3_1_L DATA FIRST_RESID 2 DATA SEQUENCE AALTQSPVSN PVTLGTSASI ScRSTKSLLH SNGITYLYWY LQKPGQSPQL DATA SEQUENCE LIYQMSNLAS GVPNRFSSSG SGTDFTLRIN TVEAEDVGVY YcAQNLELPP DATA SEQUENCE TFGAGTKLEL KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNGYTcEA DATA SEQUENCE THKTSTSPIV KSFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 A N 2.967 125.790 122.820 0.005 0.000 2.301 3 A HA 0.781 5.101 4.320 0.000 0.000 0.312 3 A C -0.526 177.066 177.584 0.012 0.000 1.182 3 A CA -0.403 51.640 52.037 0.011 0.000 0.826 3 A CB 0.450 19.461 19.000 0.019 0.000 1.134 3 A HN 0.923 nan 8.150 nan 0.000 0.501 4 L N 2.546 123.775 121.223 0.011 0.000 2.322 4 L HA 0.643 4.983 4.340 0.000 0.000 0.281 4 L C 0.395 177.281 176.870 0.027 0.000 1.014 4 L CA 0.026 54.872 54.840 0.010 0.000 0.815 4 L CB 1.196 43.233 42.059 -0.038 0.000 1.247 4 L HN 0.911 nan 8.230 nan 0.000 0.421 5 T N 0.715 115.287 114.554 0.029 0.000 2.848 5 T HA 0.766 5.116 4.350 0.000 0.000 0.285 5 T C -0.527 174.197 174.700 0.039 0.000 0.995 5 T CA -0.747 61.374 62.100 0.034 0.000 0.970 5 T CB 2.180 71.064 68.868 0.028 0.000 0.976 5 T HN 0.573 nan 8.240 nan 0.000 0.441 6 Q N 1.473 121.297 119.800 0.041 0.000 2.451 6 Q HA 0.645 4.985 4.340 0.000 0.000 0.281 6 Q C -0.353 175.668 176.000 0.035 0.000 1.099 6 Q CA -1.245 54.588 55.803 0.051 0.000 0.806 6 Q CB 2.326 31.095 28.738 0.053 0.000 1.419 6 Q HN 0.924 nan 8.270 nan 0.000 0.427 7 S N 0.393 116.115 115.700 0.036 0.000 2.593 7 S HA 0.238 4.708 4.470 0.000 0.000 0.269 7 S C -1.737 172.872 174.600 0.014 0.000 1.334 7 S CA -0.872 57.341 58.200 0.023 0.000 1.015 7 S CB 0.600 63.813 63.200 0.021 0.000 0.912 7 S HN 0.535 nan 8.310 nan 0.000 0.541 8 P HA 0.089 nan 4.420 nan 0.000 0.227 8 P C 0.274 177.576 177.300 0.004 0.000 1.161 8 P CA 0.614 63.714 63.100 0.000 0.000 0.788 8 P CB -0.202 31.501 31.700 0.006 0.000 0.822 9 V N -3.484 116.437 119.914 0.012 0.000 3.087 9 V HA 0.693 4.813 4.120 0.000 0.000 0.306 9 V C -0.346 175.761 176.094 0.020 0.000 1.187 9 V CA -1.061 61.252 62.300 0.021 0.000 0.999 9 V CB 1.565 33.400 31.823 0.020 0.000 1.049 9 V HN 0.116 nan 8.190 nan 0.000 0.431 10 S N 2.097 117.812 115.700 0.025 0.000 2.730 10 S HA 0.555 5.025 4.470 0.000 0.000 0.284 10 S C -0.127 174.482 174.600 0.015 0.000 1.153 10 S CA -0.876 57.331 58.200 0.012 0.000 0.995 10 S CB 0.991 64.190 63.200 -0.002 0.000 1.058 10 S HN 0.883 nan 8.310 nan 0.000 0.552 11 N N 2.693 121.397 118.700 0.007 0.000 2.508 11 N HA 0.279 5.019 4.740 0.000 0.000 0.264 11 N C -2.413 173.109 175.510 0.020 0.000 1.216 11 N CA -1.009 52.048 53.050 0.012 0.000 0.943 11 N CB 0.046 38.535 38.487 0.003 0.000 1.113 11 N HN 0.550 nan 8.380 nan 0.000 0.447 12 P HA -0.035 nan 4.420 nan 0.000 0.265 12 P C -0.584 176.734 177.300 0.030 0.000 1.187 12 P CA 0.157 63.291 63.100 0.057 0.000 0.766 12 P CB 0.669 32.422 31.700 0.087 0.000 0.820 13 V N 2.803 122.730 119.914 0.022 0.000 2.680 13 V HA 0.312 4.433 4.120 0.000 0.000 0.309 13 V C 0.532 176.617 176.094 -0.015 0.000 1.052 13 V CA -0.514 61.782 62.300 -0.007 0.000 0.908 13 V CB 1.960 33.765 31.823 -0.029 0.000 1.001 13 V HN 0.511 nan 8.190 nan 0.000 0.431 14 T N 4.964 119.503 114.554 -0.025 0.000 2.856 14 T HA 0.487 4.838 4.350 0.000 0.000 0.292 14 T C 0.135 174.807 174.700 -0.046 0.000 0.980 14 T CA -0.312 61.768 62.100 -0.033 0.000 1.091 14 T CB 0.605 69.457 68.868 -0.028 0.000 0.936 14 T HN 0.383 nan 8.240 nan 0.000 0.503 15 L N 2.615 123.807 121.223 -0.052 0.000 2.559 15 L HA 0.236 4.576 4.340 0.000 0.000 0.282 15 L C 1.705 178.544 176.870 -0.052 0.000 1.232 15 L CA 0.778 55.585 54.840 -0.055 0.000 0.885 15 L CB -0.113 41.912 42.059 -0.056 0.000 1.131 15 L HN 1.088 nan 8.230 nan 0.000 0.498 16 G N 1.252 110.017 108.800 -0.059 0.000 2.284 16 G HA2 -0.298 3.662 3.960 0.000 0.000 0.247 16 G HA3 -0.298 3.662 3.960 0.000 0.000 0.247 16 G C 0.362 175.224 174.900 -0.064 0.000 1.012 16 G CA 0.325 45.390 45.100 -0.058 0.000 0.618 16 G HN 0.772 nan 8.290 nan 0.000 0.521 17 T N -0.511 114.004 114.554 -0.064 0.000 2.862 17 T HA 0.690 5.041 4.350 0.000 0.000 0.276 17 T C 0.656 175.304 174.700 -0.088 0.000 0.974 17 T CA 0.619 62.679 62.100 -0.066 0.000 0.966 17 T CB 1.661 70.498 68.868 -0.053 0.000 1.072 17 T HN 1.508 nan 8.240 nan 0.000 0.538 18 S N -0.187 115.459 115.700 -0.090 0.000 2.616 18 S HA 0.733 5.203 4.470 0.000 0.000 0.277 18 S C -0.248 174.282 174.600 -0.117 0.000 1.234 18 S CA -0.839 57.291 58.200 -0.117 0.000 1.028 18 S CB 0.862 63.995 63.200 -0.111 0.000 0.988 18 S HN 1.286 nan 8.310 nan 0.000 0.522 19 A N 1.593 124.321 122.820 -0.155 0.000 2.374 19 A HA 0.807 5.127 4.320 0.000 0.000 0.317 19 A C -0.351 177.133 177.584 -0.168 0.000 1.094 19 A CA -0.834 51.113 52.037 -0.151 0.000 0.765 19 A CB 1.524 20.419 19.000 -0.176 0.000 1.268 19 A HN 0.831 nan 8.150 nan 0.000 0.438 20 S N 0.787 116.406 115.700 -0.134 0.000 2.561 20 S HA 0.643 5.114 4.470 0.000 0.000 0.303 20 S C -0.829 173.706 174.600 -0.109 0.000 1.110 20 S CA -0.231 57.894 58.200 -0.124 0.000 1.034 20 S CB 0.874 64.027 63.200 -0.077 0.000 1.010 20 S HN 0.520 nan 8.310 nan 0.000 0.482 21 I N 2.290 122.782 120.570 -0.129 0.000 2.439 21 I HA 0.318 4.488 4.170 0.000 0.000 0.283 21 I C 0.096 176.258 176.117 0.074 0.000 1.023 21 I CA -0.270 60.998 61.300 -0.053 0.000 1.100 21 I CB 1.843 39.772 38.000 -0.118 0.000 1.238 21 I HN 0.454 nan 8.210 nan 0.000 0.445 22 S N 4.149 119.922 115.700 0.122 0.000 2.652 22 S HA 0.588 5.058 4.470 0.000 0.000 0.270 22 S C -0.624 174.141 174.600 0.274 0.000 1.243 22 S CA -0.398 57.913 58.200 0.184 0.000 0.999 22 S CB 1.681 64.935 63.200 0.089 0.000 0.973 22 S HN 0.772 nan 8.310 nan 0.000 0.544 23 c N 2.042 120.803 118.600 0.267 0.000 3.302 23 c HA 0.740 5.310 4.570 0.000 0.000 0.347 23 c C -1.813 172.361 174.090 0.140 0.000 1.218 23 c CA -0.736 55.720 56.329 0.211 0.000 1.234 23 c CB 0.736 43.367 42.510 0.202 0.000 1.551 23 c HN 1.134 nan 8.230 nan 0.000 0.501 24 R N 2.480 123.026 120.500 0.077 0.000 2.739 24 R HA 0.868 5.209 4.340 0.000 0.000 0.271 24 R C -1.090 175.243 176.300 0.056 0.000 1.010 24 R CA -0.283 55.806 56.100 -0.018 0.000 0.897 24 R CB 1.642 31.900 30.300 -0.070 0.000 1.236 24 R HN 1.017 nan 8.270 nan 0.000 0.466 25 S N -0.935 114.798 115.700 0.056 0.000 2.566 25 S HA 0.256 4.726 4.470 0.000 0.000 0.298 25 S C 0.728 175.347 174.600 0.032 0.000 1.083 25 S CA -0.250 57.999 58.200 0.081 0.000 0.978 25 S CB 1.785 65.087 63.200 0.171 0.000 1.073 25 S HN 0.755 nan 8.310 nan 0.000 0.491 26 T N -1.527 113.042 114.554 0.026 0.000 3.072 26 T HA 0.136 4.486 4.350 0.000 0.000 0.266 26 T C 0.379 175.090 174.700 0.018 0.000 1.127 26 T CA 0.591 62.699 62.100 0.014 0.000 1.107 26 T CB -0.439 68.436 68.868 0.012 0.000 0.910 26 T HN 0.738 nan 8.240 nan 0.000 0.513 27 K N 0.745 121.166 120.400 0.035 0.000 2.469 27 K HA 0.498 4.818 4.320 0.000 0.000 0.254 27 K C -0.676 175.968 176.600 0.073 0.000 0.939 27 K CA -0.662 55.649 56.287 0.040 0.000 0.812 27 K CB 2.305 34.824 32.500 0.032 0.000 1.301 27 K HN -0.007 nan 8.250 nan 0.000 0.433 28 S N 2.258 117.999 115.700 0.069 0.000 2.560 28 S HA 0.095 4.565 4.470 0.000 0.000 0.284 28 S C 0.604 175.289 174.600 0.142 0.000 1.327 28 S CA -0.348 57.918 58.200 0.109 0.000 1.055 28 S CB 0.287 63.535 63.200 0.081 0.000 0.868 28 S HN 0.515 nan 8.310 nan 0.000 0.506 29 L N 4.258 125.608 121.223 0.211 0.000 2.640 29 L HA 0.450 4.790 4.340 0.000 0.000 0.230 29 L C 0.102 177.118 176.870 0.243 0.000 1.123 29 L CA 0.256 55.220 54.840 0.207 0.000 0.900 29 L CB -0.328 41.836 42.059 0.175 0.000 1.146 29 L HN 0.640 nan 8.230 nan 0.000 0.484 30 L N 0.103 121.451 121.223 0.209 0.000 2.313 30 L HA 0.233 4.573 4.340 0.000 0.000 0.282 30 L C 0.048 177.047 176.870 0.215 0.000 1.092 30 L CA 0.367 55.329 54.840 0.202 0.000 0.831 30 L CB 0.098 42.244 42.059 0.146 0.000 1.159 30 L HN 0.095 nan 8.230 nan 0.000 0.442 31 H N 2.457 121.642 119.070 0.191 0.000 2.496 31 H HA 0.188 4.744 4.556 0.000 0.000 0.342 31 H C 0.975 176.372 175.328 0.117 0.000 1.170 31 H CA 0.344 56.489 56.048 0.163 0.000 1.274 31 H CB 1.856 31.773 29.762 0.260 0.000 1.538 31 H HN 0.860 nan 8.280 nan 0.000 0.542 32 S N 2.391 117.959 115.700 -0.219 0.000 2.488 32 S HA -0.229 4.241 4.470 0.000 0.000 0.246 32 S C 1.008 175.712 174.600 0.174 0.000 0.992 32 S CA 1.349 59.533 58.200 -0.027 0.000 0.963 32 S CB -0.370 62.750 63.200 -0.134 0.000 0.754 32 S HN 0.760 nan 8.310 nan 0.000 0.519 33 N N 0.810 119.756 118.700 0.410 0.000 2.322 33 N HA 0.252 4.992 4.740 0.000 0.000 0.194 33 N C 1.257 176.871 175.510 0.172 0.000 1.126 33 N CA 0.573 53.779 53.050 0.261 0.000 0.845 33 N CB -0.499 38.135 38.487 0.245 0.000 0.976 33 N HN 0.585 nan 8.380 nan 0.000 0.475 34 G N -0.059 108.843 108.800 0.170 0.000 2.176 34 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 34 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 34 G C -0.136 174.813 174.900 0.082 0.000 0.979 34 G CA 0.293 45.457 45.100 0.107 0.000 0.641 34 G HN 0.396 nan 8.290 nan 0.000 0.530 35 I N 1.258 121.886 120.570 0.097 0.000 2.488 35 I HA 0.441 4.611 4.170 0.000 0.000 0.299 35 I C 0.202 176.295 176.117 -0.040 0.000 0.984 35 I CA -0.427 60.837 61.300 -0.061 0.000 1.250 35 I CB 1.774 39.625 38.000 -0.249 0.000 1.389 35 I HN -0.014 nan 8.210 nan 0.000 0.488 36 T N 4.977 119.443 114.554 -0.146 0.000 2.788 36 T HA 0.305 4.655 4.350 0.000 0.000 0.296 36 T C -0.409 174.179 174.700 -0.186 0.000 1.009 36 T CA -0.244 61.832 62.100 -0.040 0.000 0.949 36 T CB -0.011 68.865 68.868 0.013 0.000 0.946 36 T HN 0.190 nan 8.240 nan 0.000 0.453 37 Y N 3.654 123.966 120.300 0.021 0.000 2.851 37 Y HA 0.390 4.940 4.550 0.000 0.000 0.369 37 Y C 0.140 176.020 175.900 -0.032 0.000 1.226 37 Y CA -0.821 57.294 58.100 0.024 0.000 1.949 37 Y CB -0.392 38.092 38.460 0.040 0.000 2.059 37 Y HN 0.442 nan 8.280 nan 0.000 0.420 38 L N 2.676 123.852 121.223 -0.077 0.000 2.341 38 L HA 0.619 4.960 4.340 0.000 0.000 0.278 38 L C -1.051 175.769 176.870 -0.084 0.000 1.005 38 L CA -1.010 53.660 54.840 -0.283 0.000 0.818 38 L CB 0.875 42.500 42.059 -0.724 0.000 1.259 38 L HN 0.261 nan 8.230 nan 0.000 0.418 39 Y N 1.573 121.762 120.300 -0.185 0.000 2.576 39 Y HA 0.836 5.386 4.550 0.000 0.000 0.346 39 Y C -1.824 174.035 175.900 -0.068 0.000 1.018 39 Y CA -1.571 56.536 58.100 0.013 0.000 1.050 39 Y CB 0.953 39.498 38.460 0.143 0.000 1.280 39 Y HN 0.567 nan 8.280 nan 0.000 0.474 40 W N 2.392 123.863 121.300 0.285 0.000 2.761 40 W HA 0.670 5.330 4.660 0.000 0.000 0.340 40 W C -1.340 175.399 176.519 0.366 0.000 1.072 40 W CA -0.896 56.569 57.345 0.200 0.000 1.215 40 W CB 1.731 31.272 29.460 0.136 0.000 1.420 40 W HN 0.640 nan 8.180 nan 0.000 0.519 41 Y N 0.502 121.082 120.300 0.467 0.000 2.609 41 Y HA 0.810 5.360 4.550 0.000 0.000 0.336 41 Y C -1.891 174.152 175.900 0.239 0.000 1.129 41 Y CA -1.967 56.316 58.100 0.305 0.000 1.040 41 Y CB 0.863 39.485 38.460 0.270 0.000 1.310 41 Y HN 0.380 nan 8.280 nan 0.000 0.460 42 L N 2.491 123.853 121.223 0.232 0.000 2.334 42 L HA 0.691 5.031 4.340 0.000 0.000 0.276 42 L C -1.081 175.861 176.870 0.120 0.000 1.014 42 L CA -0.653 54.157 54.840 -0.049 0.000 0.815 42 L CB 2.078 43.987 42.059 -0.249 0.000 1.268 42 L HN 0.837 nan 8.230 nan 0.000 0.428 43 Q N 3.653 123.501 119.800 0.081 0.000 2.339 43 Q HA 0.463 4.804 4.340 0.000 0.000 0.268 43 Q C -1.483 174.543 176.000 0.043 0.000 1.027 43 Q CA -0.249 55.639 55.803 0.141 0.000 0.759 43 Q CB 1.195 30.121 28.738 0.312 0.000 1.244 43 Q HN 0.649 nan 8.270 nan 0.000 0.464 44 K N 3.948 124.363 120.400 0.025 0.000 2.106 44 K HA 0.547 4.867 4.320 0.000 0.000 0.246 44 K C -2.389 174.229 176.600 0.031 0.000 0.987 44 K CA -2.169 54.126 56.287 0.014 0.000 0.904 44 K CB 0.958 33.462 32.500 0.006 0.000 1.071 44 K HN 0.461 nan 8.250 nan 0.000 0.453 45 P HA -0.017 nan 4.420 nan 0.000 0.263 45 P C -0.136 177.179 177.300 0.026 0.000 1.195 45 P CA 0.632 63.754 63.100 0.036 0.000 0.762 45 P CB 0.311 32.033 31.700 0.037 0.000 0.799 46 G N 2.148 110.964 108.800 0.027 0.000 2.338 46 G HA2 -0.252 3.708 3.960 0.000 0.000 0.296 46 G HA3 -0.252 3.708 3.960 0.000 0.000 0.296 46 G C -0.276 174.629 174.900 0.010 0.000 1.040 46 G CA -0.108 45.003 45.100 0.017 0.000 1.004 46 G HN 0.592 nan 8.290 nan 0.000 0.509 47 Q N -1.146 118.660 119.800 0.010 0.000 2.534 47 Q HA 0.547 4.887 4.340 0.000 0.000 0.290 47 Q C -0.489 175.511 176.000 -0.001 0.000 0.991 47 Q CA -0.817 54.988 55.803 0.004 0.000 0.783 47 Q CB 1.638 30.381 28.738 0.007 0.000 1.470 47 Q HN 0.245 nan 8.270 nan 0.000 0.406 48 S N 1.880 117.574 115.700 -0.011 0.000 2.584 48 S HA 0.377 4.848 4.470 0.000 0.000 0.273 48 S C -2.328 172.263 174.600 -0.015 0.000 1.311 48 S CA -0.886 57.298 58.200 -0.027 0.000 1.034 48 S CB 0.332 63.509 63.200 -0.039 0.000 0.939 48 S HN 0.297 nan 8.310 nan 0.000 0.513 49 P HA 0.068 nan 4.420 nan 0.000 0.265 49 P C -0.793 176.515 177.300 0.014 0.000 1.187 49 P CA -0.021 63.088 63.100 0.015 0.000 0.766 49 P CB 0.300 31.905 31.700 -0.159 0.000 0.820 50 Q N 2.338 122.195 119.800 0.095 0.000 2.330 50 Q HA 0.425 4.766 4.340 0.000 0.000 0.269 50 Q C -1.165 174.920 176.000 0.143 0.000 1.022 50 Q CA -1.070 54.773 55.803 0.067 0.000 0.796 50 Q CB 0.939 29.697 28.738 0.033 0.000 1.271 50 Q HN 0.259 nan 8.270 nan 0.000 0.450 51 L N 4.174 125.463 121.223 0.110 0.000 2.453 51 L HA 0.057 4.397 4.340 0.000 0.000 0.272 51 L C -0.619 176.345 176.870 0.157 0.000 1.182 51 L CA 0.476 55.426 54.840 0.184 0.000 0.858 51 L CB 0.758 42.877 42.059 0.099 0.000 1.120 51 L HN 0.898 nan 8.230 nan 0.000 0.474 52 L N 5.296 126.651 121.223 0.221 0.000 2.588 52 L HA 0.463 4.804 4.340 0.000 0.000 0.194 52 L C 0.235 177.200 176.870 0.159 0.000 1.070 52 L CA 0.764 55.658 54.840 0.089 0.000 0.852 52 L CB 0.032 42.099 42.059 0.014 0.000 1.199 52 L HN 0.520 nan 8.230 nan 0.000 0.486 53 I N -1.210 119.544 120.570 0.307 0.000 2.722 53 I HA 0.295 4.466 4.170 0.000 0.000 0.295 53 I C -1.418 174.945 176.117 0.409 0.000 1.161 53 I CA -0.925 60.547 61.300 0.287 0.000 1.032 53 I CB 2.457 40.604 38.000 0.245 0.000 1.244 53 I HN 0.054 nan 8.210 nan 0.000 0.421 54 Y N 1.669 122.072 120.300 0.172 0.000 2.609 54 Y HA 0.499 5.049 4.550 0.000 0.000 0.342 54 Y C -0.145 175.782 175.900 0.045 0.000 1.058 54 Y CA -1.299 56.882 58.100 0.136 0.000 1.055 54 Y CB 1.115 39.610 38.460 0.057 0.000 1.292 54 Y HN 0.651 nan 8.280 nan 0.000 0.476 55 Q N 3.931 123.799 119.800 0.113 0.000 2.434 55 Q HA -0.352 3.988 4.340 0.000 0.000 0.299 55 Q C 0.868 176.782 176.000 -0.144 0.000 1.286 55 Q CA 1.015 56.743 55.803 -0.124 0.000 0.872 55 Q CB -0.817 27.832 28.738 -0.148 0.000 1.193 55 Q HN 1.036 nan 8.270 nan 0.000 0.466 56 M N -2.158 117.408 119.600 -0.057 0.000 2.788 56 M HA -0.396 4.084 4.480 0.000 0.000 0.141 56 M C 0.684 176.997 176.300 0.022 0.000 0.705 56 M CA 2.594 57.889 55.300 -0.008 0.000 0.538 56 M CB -1.456 31.118 32.600 -0.043 0.000 1.991 56 M HN 0.617 nan 8.290 nan 0.000 0.256 57 S N -1.143 114.517 115.700 -0.066 0.000 2.846 57 S HA 0.371 4.841 4.470 0.000 0.000 0.249 57 S C -0.198 174.317 174.600 -0.141 0.000 1.028 57 S CA -0.457 57.704 58.200 -0.065 0.000 1.043 57 S CB -0.010 63.163 63.200 -0.045 0.000 0.990 57 S HN 0.645 nan 8.310 nan 0.000 0.564 58 N N 1.371 119.896 118.700 -0.291 0.000 2.399 58 N HA 0.550 5.290 4.740 0.000 0.000 0.295 58 N C -1.179 174.157 175.510 -0.290 0.000 1.048 58 N CA -0.694 52.101 53.050 -0.425 0.000 0.886 58 N CB 1.464 39.380 38.487 -0.952 0.000 1.185 58 N HN 0.219 nan 8.380 nan 0.000 0.487 59 L N 2.143 123.298 121.223 -0.113 0.000 2.326 59 L HA 0.490 4.830 4.340 0.000 0.000 0.278 59 L C 0.948 177.882 176.870 0.107 0.000 1.092 59 L CA -0.570 54.280 54.840 0.016 0.000 0.810 59 L CB 0.949 43.031 42.059 0.038 0.000 1.153 59 L HN 0.585 nan 8.230 nan 0.000 0.439 60 A N 2.471 125.393 122.820 0.170 0.000 2.256 60 A HA 0.276 4.596 4.320 0.000 0.000 0.276 60 A C 0.359 178.013 177.584 0.116 0.000 1.259 60 A CA -0.180 51.981 52.037 0.206 0.000 0.813 60 A CB 0.320 19.415 19.000 0.157 0.000 1.200 60 A HN 0.620 nan 8.150 nan 0.000 0.506 61 S N -1.791 113.959 115.700 0.083 0.000 2.537 61 S HA 0.477 4.948 4.470 0.000 0.000 0.275 61 S C 1.061 175.685 174.600 0.040 0.000 1.272 61 S CA 0.699 58.932 58.200 0.055 0.000 1.050 61 S CB 0.253 63.475 63.200 0.037 0.000 0.961 61 S HN 2.377 nan 8.310 nan 0.000 0.496 62 G N 2.750 111.574 108.800 0.040 0.000 2.176 62 G HA2 -0.219 3.742 3.960 0.000 0.000 0.253 62 G HA3 -0.219 3.742 3.960 0.000 0.000 0.253 62 G C 0.030 174.957 174.900 0.045 0.000 0.979 62 G CA 0.131 45.253 45.100 0.037 0.000 0.641 62 G HN 0.986 nan 8.290 nan 0.000 0.530 63 V N 3.966 123.908 119.914 0.047 0.000 2.408 63 V HA 0.409 4.529 4.120 0.000 0.000 0.267 63 V C -0.704 175.464 176.094 0.123 0.000 1.047 63 V CA -1.184 61.148 62.300 0.053 0.000 0.937 63 V CB 1.053 32.873 31.823 -0.004 0.000 0.999 63 V HN 0.324 nan 8.190 nan 0.000 0.472 64 P HA 0.055 nan 4.420 nan 0.000 0.269 64 P C 0.346 177.769 177.300 0.204 0.000 1.217 64 P CA -0.254 62.953 63.100 0.180 0.000 0.783 64 P CB 0.466 32.276 31.700 0.183 0.000 0.898 65 N N 0.798 119.561 118.700 0.104 0.000 2.501 65 N HA -0.026 4.714 4.740 0.000 0.000 0.195 65 N C 1.149 176.669 175.510 0.017 0.000 1.213 65 N CA -0.374 52.718 53.050 0.070 0.000 0.864 65 N CB -0.178 38.329 38.487 0.032 0.000 0.999 65 N HN 0.284 nan 8.380 nan 0.000 0.454 66 R N -0.404 120.081 120.500 -0.024 0.000 2.235 66 R HA 0.076 4.416 4.340 0.000 0.000 0.213 66 R C -0.345 175.752 176.300 -0.338 0.000 1.059 66 R CA 0.553 56.530 56.100 -0.206 0.000 0.997 66 R CB 0.018 30.125 30.300 -0.322 0.000 0.884 66 R HN 0.205 nan 8.270 nan 0.000 0.462 67 F N 0.354 120.272 119.950 -0.054 0.000 2.399 67 F HA 0.227 4.754 4.527 0.000 0.000 0.334 67 F C 0.547 176.291 175.800 -0.093 0.000 1.097 67 F CA -0.349 57.599 58.000 -0.086 0.000 1.076 67 F CB 1.670 40.640 39.000 -0.051 0.000 1.162 67 F HN -0.144 nan 8.300 nan 0.000 0.495 68 S N 0.723 116.437 115.700 0.023 0.000 2.565 68 S HA 0.692 5.162 4.470 0.000 0.000 0.269 68 S C -1.180 173.366 174.600 -0.089 0.000 1.153 68 S CA -0.906 57.281 58.200 -0.021 0.000 0.835 68 S CB 1.712 64.891 63.200 -0.034 0.000 1.122 68 S HN 0.566 nan 8.310 nan 0.000 0.462 69 S N 0.866 116.538 115.700 -0.047 0.000 2.557 69 S HA 0.858 5.328 4.470 0.000 0.000 0.291 69 S C -0.673 173.970 174.600 0.072 0.000 1.116 69 S CA -0.189 57.999 58.200 -0.019 0.000 0.992 69 S CB 1.048 64.287 63.200 0.064 0.000 1.028 69 S HN 1.453 nan 8.310 nan 0.000 0.484 70 S N 2.719 118.487 115.700 0.114 0.000 2.704 70 S HA 1.054 5.524 4.470 0.000 0.000 0.296 70 S C 0.148 174.887 174.600 0.232 0.000 1.138 70 S CA -0.294 57.986 58.200 0.133 0.000 0.875 70 S CB 1.254 64.494 63.200 0.067 0.000 1.151 70 S HN 1.778 nan 8.310 nan 0.000 0.500 71 G N 0.317 109.235 108.800 0.198 0.000 2.369 71 G HA2 0.393 4.353 3.960 0.000 0.000 0.295 71 G HA3 0.393 4.353 3.960 0.000 0.000 0.295 71 G C -0.349 174.660 174.900 0.181 0.000 1.298 71 G CA -0.140 45.080 45.100 0.201 0.000 0.940 71 G HN 1.631 nan 8.290 nan 0.000 0.536 72 S N -1.293 114.444 115.700 0.062 0.000 2.397 72 S HA 0.690 5.160 4.470 0.000 0.000 0.261 72 S C 1.808 176.523 174.600 0.192 0.000 1.151 72 S CA 0.836 59.074 58.200 0.063 0.000 1.022 72 S CB 0.914 64.093 63.200 -0.036 0.000 1.187 72 S HN 2.107 nan 8.310 nan 0.000 0.473 73 G N -0.340 108.534 108.800 0.122 0.000 2.683 73 G HA2 0.171 4.131 3.960 0.000 0.000 0.213 73 G HA3 0.171 4.131 3.960 0.000 0.000 0.213 73 G C 1.119 176.138 174.900 0.198 0.000 1.142 73 G CA 0.872 46.115 45.100 0.238 0.000 0.793 73 G HN 0.897 nan 8.290 nan 0.000 0.534 74 T N -3.686 110.767 114.554 -0.169 0.000 2.958 74 T HA 0.235 4.585 4.350 0.000 0.000 0.256 74 T C 0.032 174.251 174.700 -0.801 0.000 0.983 74 T CA -0.179 61.739 62.100 -0.303 0.000 0.924 74 T CB 0.805 69.592 68.868 -0.134 0.000 1.136 74 T HN 0.013 nan 8.240 nan 0.000 0.506 75 D N 0.896 120.664 120.400 -1.054 0.000 2.502 75 D HA 0.544 5.184 4.640 0.000 0.000 0.249 75 D C -1.428 174.277 176.300 -0.991 0.000 1.092 75 D CA -0.318 53.159 54.000 -0.872 0.000 0.839 75 D CB 1.927 42.518 40.800 -0.349 0.000 1.264 75 D HN 0.270 nan 8.370 nan 0.000 0.511 76 F N -0.094 119.928 119.950 0.120 0.000 2.588 76 F HA 0.474 5.001 4.527 0.000 0.000 0.314 76 F C 0.366 176.318 175.800 0.253 0.000 1.069 76 F CA -0.782 57.342 58.000 0.206 0.000 0.931 76 F CB 2.247 41.426 39.000 0.299 0.000 1.260 76 F HN -0.082 nan 8.300 nan 0.000 0.465 77 T N 2.592 117.378 114.554 0.386 0.000 2.886 77 T HA 0.522 4.872 4.350 0.000 0.000 0.292 77 T C -1.574 173.104 174.700 -0.037 0.000 1.012 77 T CA -0.494 61.708 62.100 0.170 0.000 0.982 77 T CB 1.900 70.802 68.868 0.057 0.000 1.018 77 T HN 0.471 nan 8.240 nan 0.000 0.451 78 L N 3.216 124.214 121.223 -0.375 0.000 2.272 78 L HA 0.775 5.115 4.340 0.000 0.000 0.289 78 L C -0.258 176.376 176.870 -0.395 0.000 1.032 78 L CA -0.515 53.870 54.840 -0.758 0.000 0.810 78 L CB 0.917 42.118 42.059 -1.430 0.000 1.205 78 L HN 0.492 nan 8.230 nan 0.000 0.422 79 R N 4.907 125.234 120.500 -0.288 0.000 2.460 79 R HA 0.705 5.045 4.340 0.000 0.000 0.303 79 R C -1.417 174.720 176.300 -0.271 0.000 0.968 79 R CA -0.339 55.627 56.100 -0.224 0.000 0.889 79 R CB 0.953 31.162 30.300 -0.152 0.000 1.123 79 R HN 0.729 nan 8.270 nan 0.000 0.455 80 I N 4.415 124.796 120.570 -0.316 0.000 2.448 80 I HA 0.308 4.478 4.170 0.000 0.000 0.281 80 I C -0.498 175.416 176.117 -0.338 0.000 1.027 80 I CA -0.904 60.119 61.300 -0.462 0.000 1.111 80 I CB 1.609 39.299 38.000 -0.517 0.000 1.236 80 I HN 0.533 nan 8.210 nan 0.000 0.452 81 N N 3.796 122.305 118.700 -0.317 0.000 2.525 81 N HA 0.145 4.885 4.740 0.000 0.000 0.271 81 N C -0.008 175.374 175.510 -0.214 0.000 1.194 81 N CA 0.121 53.043 53.050 -0.213 0.000 0.964 81 N CB 0.963 39.350 38.487 -0.166 0.000 1.126 81 N HN 0.526 nan 8.380 nan 0.000 0.452 82 T N -0.248 114.215 114.554 -0.150 0.000 2.835 82 T HA -0.133 4.217 4.350 0.000 0.000 0.469 82 T C 0.325 174.939 174.700 -0.144 0.000 0.780 82 T CA 0.087 62.112 62.100 -0.124 0.000 2.422 82 T CB -1.209 67.598 68.868 -0.101 0.000 1.640 82 T HN 0.269 nan 8.240 nan 0.000 0.525 83 V N 2.900 122.731 119.914 -0.138 0.000 2.673 83 V HA 0.104 4.224 4.120 0.000 0.000 0.303 83 V C 0.989 177.035 176.094 -0.080 0.000 1.046 83 V CA 0.478 62.703 62.300 -0.126 0.000 1.126 83 V CB 0.785 32.547 31.823 -0.101 0.000 0.934 83 V HN 0.665 nan 8.190 nan 0.000 0.487 84 E N 2.394 122.561 120.200 -0.054 0.000 2.263 84 E HA 0.580 4.930 4.350 0.000 0.000 0.264 84 E C 0.869 177.466 176.600 -0.006 0.000 0.923 84 E CA -0.328 56.056 56.400 -0.026 0.000 0.802 84 E CB 1.864 31.558 29.700 -0.010 0.000 1.228 84 E HN 0.626 nan 8.360 nan 0.000 0.417 85 A N 1.748 124.559 122.820 -0.015 0.000 1.948 85 A HA -0.250 4.070 4.320 0.000 0.000 0.220 85 A C 1.569 179.158 177.584 0.007 0.000 1.177 85 A CA 1.829 53.855 52.037 -0.018 0.000 0.636 85 A CB -0.547 18.430 19.000 -0.037 0.000 0.815 85 A HN 0.617 nan 8.150 nan 0.000 0.449 86 E N 0.695 120.910 120.200 0.026 0.000 2.472 86 E HA -0.074 4.276 4.350 0.000 0.000 0.200 86 E C 0.842 177.500 176.600 0.097 0.000 1.046 86 E CA 0.871 57.299 56.400 0.047 0.000 0.871 86 E CB -0.218 29.512 29.700 0.051 0.000 0.806 86 E HN 0.547 nan 8.360 nan 0.000 0.533 87 D N 0.501 120.976 120.400 0.126 0.000 2.348 87 D HA -0.060 4.580 4.640 0.000 0.000 0.216 87 D C 0.486 176.940 176.300 0.256 0.000 0.970 87 D CA 0.338 54.480 54.000 0.237 0.000 0.889 87 D CB -0.163 40.760 40.800 0.204 0.000 0.912 87 D HN 0.166 nan 8.370 nan 0.000 0.524 88 V N -1.356 118.644 119.914 0.143 0.000 2.788 88 V HA 0.547 4.667 4.120 0.000 0.000 0.307 88 V C 0.814 176.968 176.094 0.099 0.000 1.069 88 V CA 0.224 62.600 62.300 0.128 0.000 1.173 88 V CB 0.598 32.452 31.823 0.051 0.000 0.925 88 V HN 0.271 nan 8.190 nan 0.000 0.492 89 G N 2.432 111.291 108.800 0.097 0.000 2.356 89 G HA2 0.384 4.344 3.960 0.000 0.000 0.288 89 G HA3 0.384 4.344 3.960 0.000 0.000 0.288 89 G C -1.326 173.550 174.900 -0.041 0.000 1.302 89 G CA -0.281 44.813 45.100 -0.009 0.000 0.887 89 G HN 1.312 nan 8.290 nan 0.000 0.521 90 V N 0.472 120.308 119.914 -0.131 0.000 2.435 90 V HA 0.600 4.720 4.120 0.000 0.000 0.290 90 V C -1.007 174.867 176.094 -0.366 0.000 1.030 90 V CA -0.647 61.555 62.300 -0.163 0.000 0.881 90 V CB 1.165 32.911 31.823 -0.127 0.000 0.983 90 V HN 0.574 nan 8.190 nan 0.000 0.445 91 Y N 3.999 124.192 120.300 -0.178 0.000 2.335 91 Y HA 0.611 5.162 4.550 0.000 0.000 0.339 91 Y C -0.390 175.365 175.900 -0.241 0.000 0.987 91 Y CA -0.553 57.503 58.100 -0.074 0.000 1.140 91 Y CB 1.119 39.619 38.460 0.066 0.000 1.173 91 Y HN 0.534 nan 8.280 nan 0.000 0.486 92 Y N 2.012 122.224 120.300 -0.147 0.000 2.393 92 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 92 Y C 0.210 175.870 175.900 -0.400 0.000 0.988 92 Y CA -1.271 56.606 58.100 -0.372 0.000 1.078 92 Y CB 1.279 39.183 38.460 -0.928 0.000 1.203 92 Y HN 0.690 nan 8.280 nan 0.000 0.453 93 c N 0.797 119.179 118.600 -0.364 0.000 2.358 93 c HA 1.041 5.611 4.570 0.000 0.000 0.354 93 c C 0.060 173.820 174.090 -0.551 0.000 1.183 93 c CA -0.677 55.097 56.329 -0.926 0.000 2.150 93 c CB 0.533 42.280 42.510 -1.272 0.000 2.361 93 c HN 1.074 nan 8.230 nan 0.000 0.535 94 A N 1.503 123.865 122.820 -0.762 0.000 2.566 94 A HA 0.806 5.126 4.320 0.000 0.000 0.290 94 A C -1.576 175.578 177.584 -0.718 0.000 1.071 94 A CA -0.551 51.078 52.037 -0.679 0.000 0.658 94 A CB 1.239 19.812 19.000 -0.711 0.000 1.285 94 A HN 1.263 nan 8.150 nan 0.000 0.427 95 Q N -0.385 119.161 119.800 -0.423 0.000 2.394 95 Q HA 0.645 4.985 4.340 0.000 0.000 0.273 95 Q C -0.813 175.225 176.000 0.063 0.000 1.089 95 Q CA -0.098 55.620 55.803 -0.143 0.000 0.812 95 Q CB 1.024 29.699 28.738 -0.105 0.000 1.353 95 Q HN 0.783 nan 8.270 nan 0.000 0.438 96 N N 1.433 120.256 118.700 0.205 0.000 2.610 96 N HA 0.197 4.937 4.740 0.000 0.000 0.307 96 N C -0.438 175.087 175.510 0.025 0.000 1.813 96 N CA -0.209 52.932 53.050 0.151 0.000 0.901 96 N CB 0.502 39.106 38.487 0.195 0.000 1.354 96 N HN 0.445 nan 8.380 nan 0.000 0.491 97 L N 0.122 121.334 121.223 -0.018 0.000 2.145 97 L HA 0.402 4.742 4.340 0.000 0.000 0.201 97 L C -0.050 176.732 176.870 -0.147 0.000 1.075 97 L CA 1.683 56.428 54.840 -0.159 0.000 0.773 97 L CB 0.093 42.154 42.059 0.002 0.000 0.936 97 L HN 0.189 nan 8.230 nan 0.000 0.451 98 E N -0.837 119.317 120.200 -0.076 0.000 2.266 98 E HA 0.207 4.557 4.350 0.000 0.000 0.268 98 E C 0.584 177.151 176.600 -0.056 0.000 0.879 98 E CA -0.420 55.944 56.400 -0.061 0.000 0.762 98 E CB 2.157 31.836 29.700 -0.036 0.000 1.199 98 E HN 0.076 nan 8.360 nan 0.000 0.422 99 L N 2.600 123.794 121.223 -0.048 0.000 2.011 99 L HA -0.140 4.200 4.340 0.000 0.000 0.225 99 L C -0.992 175.860 176.870 -0.030 0.000 1.084 99 L CA 1.450 56.268 54.840 -0.037 0.000 0.791 99 L CB -0.696 41.347 42.059 -0.027 0.000 0.898 99 L HN 0.511 nan 8.230 nan 0.000 0.440 100 P HA 0.078 nan 4.420 nan 0.000 0.263 100 P C -2.400 174.870 177.300 -0.050 0.000 1.345 100 P CA -1.007 62.083 63.100 -0.017 0.000 1.119 100 P CB -0.294 31.401 31.700 -0.008 0.000 1.363 101 P HA 0.041 nan 4.420 nan 0.000 0.267 101 P C -0.124 176.958 177.300 -0.362 0.000 1.209 101 P CA 0.518 63.494 63.100 -0.207 0.000 0.763 101 P CB 0.534 32.149 31.700 -0.141 0.000 0.816 102 T N 0.583 114.817 114.554 -0.533 0.000 2.908 102 T HA 0.763 5.113 4.350 0.000 0.000 0.290 102 T C -0.634 173.599 174.700 -0.778 0.000 1.034 102 T CA -0.622 61.208 62.100 -0.451 0.000 1.010 102 T CB 0.954 69.736 68.868 -0.144 0.000 1.068 102 T HN 0.132 nan 8.240 nan 0.000 0.481 103 F N -0.138 119.827 119.950 0.024 0.000 2.563 103 F HA 0.725 5.252 4.527 0.000 0.000 0.316 103 F C 0.959 176.787 175.800 0.046 0.000 1.076 103 F CA -1.104 56.913 58.000 0.029 0.000 0.921 103 F CB 1.461 40.511 39.000 0.083 0.000 1.209 103 F HN 0.999 nan 8.300 nan 0.000 0.462 104 G N 0.050 108.969 108.800 0.198 0.000 2.653 104 G HA2 0.417 4.377 3.960 0.000 0.000 0.265 104 G HA3 0.417 4.377 3.960 0.000 0.000 0.265 104 G C 0.573 175.631 174.900 0.263 0.000 1.237 104 G CA -0.134 45.053 45.100 0.145 0.000 0.946 104 G HN 0.921 nan 8.290 nan 0.000 0.522 105 A N -1.194 121.723 122.820 0.162 0.000 2.169 105 A HA 0.553 4.873 4.320 0.000 0.000 0.212 105 A C 1.400 179.022 177.584 0.064 0.000 1.153 105 A CA 1.311 53.451 52.037 0.171 0.000 0.756 105 A CB -0.743 18.313 19.000 0.094 0.000 0.813 105 A HN 2.543 nan 8.150 nan 0.000 0.471 106 G N -1.815 106.863 108.800 -0.204 0.000 2.907 106 G HA2 0.084 4.045 3.960 0.000 0.000 0.686 106 G HA3 0.084 4.045 3.960 0.000 0.000 0.686 106 G C -0.509 174.198 174.900 -0.321 0.000 1.115 106 G CA -0.337 44.283 45.100 -0.801 0.000 0.760 106 G HN 0.585 nan 8.290 nan 0.000 0.620 107 T N 2.498 116.920 114.554 -0.220 0.000 2.815 107 T HA 0.498 4.848 4.350 0.000 0.000 0.289 107 T C 0.392 175.110 174.700 0.030 0.000 1.000 107 T CA -0.560 61.521 62.100 -0.033 0.000 0.958 107 T CB 1.488 70.388 68.868 0.054 0.000 0.944 107 T HN 0.739 nan 8.240 nan 0.000 0.442 108 K N 3.474 123.890 120.400 0.026 0.000 2.276 108 K HA 0.377 4.697 4.320 0.000 0.000 0.283 108 K C -0.449 176.222 176.600 0.118 0.000 1.044 108 K CA -0.727 55.606 56.287 0.076 0.000 0.944 108 K CB 0.462 32.995 32.500 0.054 0.000 1.012 108 K HN 0.375 nan 8.250 nan 0.000 0.472 109 L N 4.818 126.154 121.223 0.187 0.000 2.278 109 L HA 0.202 4.542 4.340 0.000 0.000 0.287 109 L C -0.667 176.273 176.870 0.116 0.000 1.072 109 L CA 0.216 55.141 54.840 0.142 0.000 0.819 109 L CB 0.870 43.047 42.059 0.197 0.000 1.176 109 L HN 0.599 nan 8.230 nan 0.000 0.435 110 E N 5.663 125.916 120.200 0.089 0.000 2.167 110 E HA 0.210 4.560 4.350 0.000 0.000 0.284 110 E C -0.898 175.757 176.600 0.092 0.000 1.016 110 E CA -0.543 55.924 56.400 0.111 0.000 0.817 110 E CB 1.832 31.596 29.700 0.107 0.000 1.080 110 E HN 0.416 nan 8.360 nan 0.000 0.397 111 L N 3.414 124.697 121.223 0.101 0.000 2.257 111 L HA 0.242 4.582 4.340 0.000 0.000 0.290 111 L C 0.198 177.093 176.870 0.043 0.000 1.044 111 L CA -0.131 54.733 54.840 0.039 0.000 0.810 111 L CB 0.676 42.726 42.059 -0.015 0.000 1.193 111 L HN 0.341 nan 8.230 nan 0.000 0.425 112 K N 5.855 126.265 120.400 0.016 0.000 2.227 112 K HA 0.466 4.786 4.320 0.000 0.000 0.280 112 K C -0.262 176.246 176.600 -0.153 0.000 1.041 112 K CA -0.429 55.867 56.287 0.016 0.000 0.905 112 K CB 1.166 33.701 32.500 0.058 0.000 1.068 112 K HN 0.748 nan 8.250 nan 0.000 0.470 113 R N 1.386 121.654 120.500 -0.387 0.000 2.962 113 R HA 0.626 4.966 4.340 0.000 0.000 0.256 113 R C -1.225 174.927 176.300 -0.248 0.000 1.199 113 R CA -1.084 54.793 56.100 -0.371 0.000 1.012 113 R CB 0.526 30.535 30.300 -0.485 0.000 1.289 113 R HN 0.398 nan 8.270 nan 0.000 0.462 114 A N 0.985 123.725 122.820 -0.132 0.000 2.388 114 A HA 0.265 4.585 4.320 0.000 0.000 0.257 114 A C -0.700 176.963 177.584 0.132 0.000 1.095 114 A CA -0.388 51.659 52.037 0.017 0.000 0.791 114 A CB -0.062 18.947 19.000 0.016 0.000 1.029 114 A HN 0.635 nan 8.150 nan 0.000 0.489 115 D N 0.506 121.055 120.400 0.249 0.000 2.506 115 D HA 0.414 5.054 4.640 0.000 0.000 0.234 115 D C 0.207 176.680 176.300 0.287 0.000 1.143 115 D CA 1.608 55.823 54.000 0.359 0.000 0.871 115 D CB 0.749 41.698 40.800 0.249 0.000 1.190 115 D HN 0.776 nan 8.370 nan 0.000 0.459 116 A N 0.829 123.869 122.820 0.367 0.000 2.486 116 A HA 0.724 5.044 4.320 0.000 0.000 0.300 116 A C -0.801 176.924 177.584 0.236 0.000 1.048 116 A CA -0.674 51.517 52.037 0.256 0.000 0.696 116 A CB 1.625 20.753 19.000 0.213 0.000 1.278 116 A HN 0.538 nan 8.150 nan 0.000 0.405 117 A N 3.174 126.085 122.820 0.151 0.000 2.331 117 A HA 0.761 5.081 4.320 0.000 0.000 0.283 117 A C -2.389 175.229 177.584 0.056 0.000 1.142 117 A CA -1.559 50.523 52.037 0.074 0.000 0.812 117 A CB -0.106 18.944 19.000 0.083 0.000 1.074 117 A HN 0.585 nan 8.150 nan 0.000 0.497 118 P HA 0.147 nan 4.420 nan 0.000 0.276 118 P C -0.441 176.892 177.300 0.056 0.000 1.230 118 P CA 0.116 63.260 63.100 0.074 0.000 0.776 118 P CB 0.706 32.288 31.700 -0.197 0.000 0.888 119 T N 3.165 117.785 114.554 0.111 0.000 2.863 119 T HA 0.215 4.565 4.350 0.000 0.000 0.299 119 T C 0.536 175.291 174.700 0.092 0.000 0.973 119 T CA -0.206 61.944 62.100 0.084 0.000 0.994 119 T CB -0.299 68.624 68.868 0.092 0.000 0.961 119 T HN 0.108 nan 8.240 nan 0.000 0.552 120 V N 3.764 123.704 119.914 0.043 0.000 2.732 120 V HA 0.665 4.785 4.120 0.000 0.000 0.297 120 V C 0.406 176.514 176.094 0.023 0.000 1.060 120 V CA -0.571 61.748 62.300 0.031 0.000 1.038 120 V CB 1.363 33.164 31.823 -0.036 0.000 1.003 120 V HN 0.999 nan 8.190 nan 0.000 0.481 121 S N 3.999 119.713 115.700 0.023 0.000 2.563 121 S HA 0.646 5.116 4.470 0.000 0.000 0.279 121 S C -1.121 173.366 174.600 -0.187 0.000 1.155 121 S CA -0.637 57.503 58.200 -0.099 0.000 0.928 121 S CB 1.260 64.429 63.200 -0.053 0.000 1.107 121 S HN 0.731 nan 8.310 nan 0.000 0.462 122 I N 2.296 122.672 120.570 -0.324 0.000 2.750 122 I HA 0.854 5.024 4.170 0.000 0.000 0.308 122 I C -1.815 173.992 176.117 -0.517 0.000 1.016 122 I CA -1.403 59.788 61.300 -0.181 0.000 1.098 122 I CB 1.489 39.541 38.000 0.085 0.000 1.279 122 I HN 0.763 nan 8.210 nan 0.000 0.454 123 F N 5.036 124.950 119.950 -0.060 0.000 2.578 123 F HA 0.557 5.084 4.527 -0.000 0.000 0.311 123 F C -2.365 173.280 175.800 -0.258 0.000 1.094 123 F CA -1.940 55.948 58.000 -0.187 0.000 0.923 123 F CB 1.655 40.559 39.000 -0.159 0.000 1.230 123 F HN 0.217 nan 8.300 nan 0.000 0.450 124 P HA 0.328 nan 4.420 nan 0.000 0.279 124 P C -2.787 174.400 177.300 -0.189 0.000 1.252 124 P CA -1.886 60.972 63.100 -0.403 0.000 0.811 124 P CB 0.660 31.933 31.700 -0.712 0.000 1.035 125 P HA 0.017 nan 4.420 nan 0.000 0.265 125 P C 0.295 177.501 177.300 -0.157 0.000 1.193 125 P CA 0.412 63.346 63.100 -0.276 0.000 0.765 125 P CB 0.087 31.482 31.700 -0.509 0.000 0.823 126 S N 1.150 116.780 115.700 -0.116 0.000 2.585 126 S HA 0.082 4.553 4.470 0.000 0.000 0.273 126 S C 1.538 176.106 174.600 -0.054 0.000 1.339 126 S CA 0.114 58.272 58.200 -0.070 0.000 1.028 126 S CB 0.549 63.711 63.200 -0.062 0.000 0.906 126 S HN 0.504 nan 8.310 nan 0.000 0.528 127 S N 1.657 117.341 115.700 -0.027 0.000 2.365 127 S HA -0.265 4.206 4.470 0.000 0.000 0.225 127 S C 1.445 176.035 174.600 -0.017 0.000 1.039 127 S CA 1.477 59.671 58.200 -0.010 0.000 1.033 127 S CB -1.105 62.095 63.200 -0.000 0.000 0.887 127 S HN 0.856 nan 8.310 nan 0.000 0.447 128 E N 1.067 121.254 120.200 -0.023 0.000 2.147 128 E HA -0.247 4.103 4.350 0.000 0.000 0.199 128 E C 2.416 178.997 176.600 -0.031 0.000 1.005 128 E CA 1.463 57.849 56.400 -0.024 0.000 0.810 128 E CB -0.252 29.433 29.700 -0.026 0.000 0.736 128 E HN 0.688 nan 8.360 nan 0.000 0.460 129 Q N 0.510 120.282 119.800 -0.047 0.000 2.020 129 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 129 Q C 2.408 178.378 176.000 -0.050 0.000 0.974 129 Q CA 0.848 56.615 55.803 -0.059 0.000 0.829 129 Q CB 0.004 28.688 28.738 -0.091 0.000 0.894 129 Q HN 0.301 nan 8.270 nan 0.000 0.433 130 L N 0.218 121.412 121.223 -0.048 0.000 2.081 130 L HA -0.242 4.098 4.340 0.000 0.000 0.212 130 L C 2.498 179.366 176.870 -0.003 0.000 1.080 130 L CA 1.502 56.331 54.840 -0.019 0.000 0.754 130 L CB -0.839 41.229 42.059 0.015 0.000 0.893 130 L HN 0.298 nan 8.230 nan 0.000 0.433 131 T N -0.284 114.267 114.554 -0.005 0.000 2.570 131 T HA -0.229 4.121 4.350 0.000 0.000 0.266 131 T C 1.721 176.418 174.700 -0.004 0.000 1.071 131 T CA 1.980 64.079 62.100 -0.002 0.000 1.172 131 T CB -0.445 68.420 68.868 -0.005 0.000 0.864 131 T HN 0.548 nan 8.240 nan 0.000 0.421 132 S N 1.009 116.702 115.700 -0.012 0.000 2.894 132 S HA 0.347 4.817 4.470 0.000 0.000 0.231 132 S C 1.035 175.628 174.600 -0.012 0.000 0.971 132 S CA 0.103 58.296 58.200 -0.012 0.000 1.005 132 S CB -1.196 61.994 63.200 -0.017 0.000 0.799 132 S HN 0.948 nan 8.310 nan 0.000 0.527 133 G N -0.358 108.438 108.800 -0.008 0.000 3.168 133 G HA2 0.401 4.361 3.960 0.000 0.000 0.268 133 G HA3 0.401 4.361 3.960 0.000 0.000 0.268 133 G C 0.191 175.083 174.900 -0.015 0.000 0.800 133 G CA -0.268 44.830 45.100 -0.004 0.000 0.765 133 G HN 1.946 nan 8.290 nan 0.000 0.368 134 G N -0.041 108.748 108.800 -0.019 0.000 2.312 134 G HA2 0.679 4.639 3.960 0.000 0.000 0.322 134 G HA3 0.679 4.639 3.960 0.000 0.000 0.322 134 G C -0.421 174.430 174.900 -0.082 0.000 1.645 134 G CA 0.712 45.787 45.100 -0.041 0.000 0.919 134 G HN 2.655 nan 8.290 nan 0.000 0.699 135 A N 0.909 123.659 122.820 -0.118 0.000 2.381 135 A HA 0.989 5.309 4.320 0.000 0.000 0.299 135 A C 0.057 177.480 177.584 -0.267 0.000 1.049 135 A CA 0.147 52.036 52.037 -0.247 0.000 0.715 135 A CB 1.658 20.432 19.000 -0.376 0.000 1.222 135 A HN 2.281 nan 8.150 nan 0.000 0.428 136 S N 1.064 116.593 115.700 -0.285 0.000 2.532 136 S HA 0.670 5.140 4.470 0.000 0.000 0.299 136 S C -0.723 173.707 174.600 -0.283 0.000 1.105 136 S CA -0.710 57.332 58.200 -0.262 0.000 1.018 136 S CB 1.345 64.436 63.200 -0.183 0.000 1.021 136 S HN 1.700 nan 8.310 nan 0.000 0.483 137 V N 3.789 123.515 119.914 -0.313 0.000 2.427 137 V HA 0.753 4.873 4.120 0.000 0.000 0.286 137 V C -0.856 175.206 176.094 -0.053 0.000 1.034 137 V CA -0.351 61.845 62.300 -0.173 0.000 0.893 137 V CB 1.323 33.048 31.823 -0.164 0.000 0.982 137 V HN 0.895 nan 8.190 nan 0.000 0.452 138 V N 6.248 126.212 119.914 0.083 0.000 2.680 138 V HA 0.675 4.795 4.120 0.000 0.000 0.309 138 V C -0.216 175.947 176.094 0.115 0.000 1.052 138 V CA -0.424 61.903 62.300 0.044 0.000 0.908 138 V CB 1.698 33.394 31.823 -0.211 0.000 1.001 138 V HN 1.208 nan 8.190 nan 0.000 0.431 139 c N 2.557 121.158 118.600 0.003 0.000 2.783 139 c HA 0.845 5.415 4.570 0.000 0.000 0.312 139 c C -1.208 172.797 174.090 -0.143 0.000 1.182 139 c CA -0.943 55.346 56.329 -0.066 0.000 1.432 139 c CB 0.813 43.307 42.510 -0.028 0.000 1.933 139 c HN 0.540 nan 8.230 nan 0.000 0.473 140 F N 2.126 122.191 119.950 0.192 0.000 2.469 140 F HA 0.750 5.278 4.527 0.000 0.000 0.332 140 F C -0.148 175.706 175.800 0.090 0.000 1.103 140 F CA -1.373 56.711 58.000 0.139 0.000 0.979 140 F CB 1.722 40.832 39.000 0.183 0.000 1.137 140 F HN 0.379 nan 8.300 nan 0.000 0.463 141 L N 4.488 125.892 121.223 0.302 0.000 2.387 141 L HA 0.391 4.732 4.340 0.000 0.000 0.259 141 L C -0.522 176.605 176.870 0.429 0.000 1.050 141 L CA -0.437 54.519 54.840 0.192 0.000 0.922 141 L CB -0.031 41.991 42.059 -0.062 0.000 1.280 141 L HN 0.399 nan 8.230 nan 0.000 0.449 142 N N 2.063 120.963 118.700 0.333 0.000 2.473 142 N HA 0.301 5.041 4.740 0.000 0.000 0.291 142 N C -0.160 175.500 175.510 0.250 0.000 1.083 142 N CA -0.627 52.581 53.050 0.265 0.000 0.951 142 N CB 1.021 39.583 38.487 0.125 0.000 1.164 142 N HN 0.348 nan 8.380 nan 0.000 0.480 143 N N -0.115 118.649 118.700 0.106 0.000 2.681 143 N HA -0.208 4.532 4.740 0.000 0.000 0.259 143 N C -1.261 174.321 175.510 0.120 0.000 1.066 143 N CA 0.697 53.765 53.050 0.031 0.000 0.717 143 N CB -1.678 36.833 38.487 0.040 0.000 0.885 143 N HN 0.487 nan 8.380 nan 0.000 0.547 144 F N -2.092 117.923 119.950 0.108 0.000 2.618 144 F HA 0.879 5.406 4.527 0.000 0.000 0.332 144 F C -0.341 175.635 175.800 0.293 0.000 1.061 144 F CA -1.531 56.506 58.000 0.061 0.000 0.974 144 F CB 1.407 40.292 39.000 -0.192 0.000 1.310 144 F HN 0.030 nan 8.300 nan 0.000 0.491 145 Y N 0.760 121.287 120.300 0.378 0.000 2.474 145 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 145 Y C -3.103 173.098 175.900 0.502 0.000 1.160 145 Y CA -2.213 56.129 58.100 0.402 0.000 1.056 145 Y CB 2.233 40.834 38.460 0.236 0.000 1.330 145 Y HN 0.416 nan 8.280 nan 0.000 0.447 146 P HA 0.087 nan 4.420 nan 0.000 0.282 146 P C -0.109 177.146 177.300 -0.074 0.000 1.286 146 P CA -0.122 62.517 63.100 -0.768 0.000 0.777 146 P CB 0.664 32.017 31.700 -0.579 0.000 1.184 147 K N -0.343 119.838 120.400 -0.364 0.000 2.525 147 K HA 0.010 4.330 4.320 0.000 0.000 0.192 147 K C -0.513 176.103 176.600 0.027 0.000 1.029 147 K CA 1.064 57.185 56.287 -0.276 0.000 1.029 147 K CB -0.781 31.037 32.500 -1.138 0.000 0.814 147 K HN 0.267 nan 8.250 nan 0.000 0.503 148 D N 1.891 122.270 120.400 -0.035 0.000 2.358 148 D HA 0.193 4.833 4.640 0.000 0.000 0.258 148 D C -0.240 176.119 176.300 0.098 0.000 1.223 148 D CA 0.350 54.334 54.000 -0.026 0.000 0.886 148 D CB 0.624 41.362 40.800 -0.103 0.000 1.120 148 D HN 0.253 nan 8.370 nan 0.000 0.482 149 I N 1.932 122.575 120.570 0.122 0.000 2.882 149 I HA 0.155 4.325 4.170 0.000 0.000 0.298 149 I C -1.765 174.426 176.117 0.123 0.000 1.462 149 I CA -0.795 60.579 61.300 0.124 0.000 1.000 149 I CB 2.187 40.219 38.000 0.053 0.000 1.340 149 I HN 0.266 nan 8.210 nan 0.000 0.462 150 N N 6.219 124.956 118.700 0.061 0.000 2.238 150 N HA 0.552 5.292 4.740 0.000 0.000 0.302 150 N C -1.881 173.629 175.510 0.000 0.000 1.072 150 N CA -0.552 52.535 53.050 0.062 0.000 0.792 150 N CB 2.847 41.358 38.487 0.039 0.000 1.425 150 N HN 0.350 nan 8.380 nan 0.000 0.478 151 V N 0.372 120.285 119.914 -0.002 0.000 2.656 151 V HA 0.580 4.700 4.120 0.000 0.000 0.307 151 V C -0.939 175.105 176.094 -0.083 0.000 1.051 151 V CA -0.669 61.573 62.300 -0.096 0.000 0.893 151 V CB 1.789 33.528 31.823 -0.139 0.000 0.999 151 V HN 0.857 nan 8.190 nan 0.000 0.426 152 K N 5.001 125.304 120.400 -0.162 0.000 2.371 152 K HA 0.506 4.826 4.320 0.000 0.000 0.251 152 K C -2.002 174.487 176.600 -0.186 0.000 0.934 152 K CA -0.687 55.550 56.287 -0.085 0.000 0.798 152 K CB 1.864 34.341 32.500 -0.039 0.000 1.204 152 K HN 0.710 nan 8.250 nan 0.000 0.427 153 W N 2.885 124.183 121.300 -0.003 0.000 2.478 153 W HA 0.415 5.075 4.660 0.001 0.000 0.318 153 W C -0.367 176.139 176.519 -0.022 0.000 1.062 153 W CA -0.592 56.754 57.345 0.001 0.000 1.210 153 W CB 1.623 31.096 29.460 0.021 0.000 1.325 153 W HN 0.241 nan 8.180 nan 0.000 0.496 154 K N 5.242 125.767 120.400 0.209 0.000 2.521 154 K HA 0.336 4.656 4.320 0.000 0.000 0.248 154 K C -0.545 176.047 176.600 -0.014 0.000 0.978 154 K CA -0.724 55.599 56.287 0.059 0.000 0.947 154 K CB 1.060 33.553 32.500 -0.012 0.000 1.165 154 K HN 0.483 nan 8.250 nan 0.000 0.445 155 I N 0.207 120.713 120.570 -0.106 0.000 2.308 155 I HA 0.228 4.398 4.170 0.000 0.000 0.293 155 I C -0.714 175.145 176.117 -0.430 0.000 1.078 155 I CA -0.235 60.840 61.300 -0.375 0.000 1.292 155 I CB 0.267 38.030 38.000 -0.396 0.000 1.423 155 I HN 0.568 nan 8.210 nan 0.000 0.493 156 D N 5.103 125.252 120.400 -0.418 0.000 2.835 156 D HA -0.161 4.479 4.640 0.000 0.000 0.230 156 D C 1.113 177.307 176.300 -0.177 0.000 1.130 156 D CA 1.648 55.482 54.000 -0.275 0.000 0.738 156 D CB -1.227 39.420 40.800 -0.254 0.000 1.090 156 D HN 1.297 nan 8.370 nan 0.000 0.433 157 G N -1.039 107.673 108.800 -0.148 0.000 2.221 157 G HA2 -0.257 3.703 3.960 0.000 0.000 0.265 157 G HA3 -0.257 3.703 3.960 0.000 0.000 0.265 157 G C 0.300 175.150 174.900 -0.083 0.000 1.041 157 G CA 0.725 45.769 45.100 -0.095 0.000 0.807 157 G HN 0.608 nan 8.290 nan 0.000 0.502 158 S N -0.715 114.926 115.700 -0.099 0.000 2.634 158 S HA 0.573 5.043 4.470 0.000 0.000 0.296 158 S C -0.025 174.547 174.600 -0.047 0.000 1.104 158 S CA -0.925 57.228 58.200 -0.078 0.000 0.920 158 S CB 1.658 64.793 63.200 -0.109 0.000 1.111 158 S HN 0.447 nan 8.310 nan 0.000 0.493 159 E N 0.568 120.752 120.200 -0.028 0.000 2.413 159 E HA 0.176 4.527 4.350 0.000 0.000 0.263 159 E C 0.457 177.060 176.600 0.004 0.000 1.015 159 E CA 0.015 56.415 56.400 0.000 0.000 0.916 159 E CB 0.541 30.242 29.700 0.001 0.000 0.947 159 E HN 0.363 nan 8.360 nan 0.000 0.440 160 R N 1.861 122.388 120.500 0.045 0.000 3.069 160 R HA 0.064 4.404 4.340 0.000 0.000 0.141 160 R C 0.014 176.345 176.300 0.052 0.000 1.845 160 R CA 0.832 56.960 56.100 0.046 0.000 1.419 160 R CB -0.087 30.268 30.300 0.091 0.000 1.346 160 R HN 0.749 nan 8.270 nan 0.000 0.467 161 Q N -0.595 119.261 119.800 0.093 0.000 1.520 161 Q HA -0.425 3.916 4.340 0.000 0.000 0.380 161 Q C 0.219 176.237 176.000 0.029 0.000 0.930 161 Q CA 1.547 57.397 55.803 0.078 0.000 0.725 161 Q CB -1.394 27.384 28.738 0.067 0.000 4.230 161 Q HN 0.541 nan 8.270 nan 0.000 0.635 162 N N -1.533 117.182 118.700 0.026 0.000 3.826 162 N HA -0.241 4.499 4.740 0.000 0.000 0.217 162 N C 0.405 175.910 175.510 -0.007 0.000 0.197 162 N CA 3.129 56.185 53.050 0.010 0.000 2.951 162 N CB -1.627 36.863 38.487 0.005 0.000 1.282 162 N HN 0.812 nan 8.380 nan 0.000 0.338 163 G N 0.060 108.839 108.800 -0.036 0.000 3.949 163 G HA2 0.464 4.424 3.960 0.000 0.000 0.295 163 G HA3 0.464 4.424 3.960 0.000 0.000 0.295 163 G C -0.714 174.116 174.900 -0.116 0.000 1.286 163 G CA 0.477 45.538 45.100 -0.064 0.000 1.171 163 G HN 0.492 nan 8.290 nan 0.000 0.586 164 V N 1.020 120.887 119.914 -0.079 0.000 2.409 164 V HA 0.670 4.790 4.120 0.000 0.000 0.291 164 V C -0.721 175.372 176.094 -0.001 0.000 1.020 164 V CA -0.946 61.301 62.300 -0.088 0.000 0.848 164 V CB 1.436 33.243 31.823 -0.027 0.000 0.990 164 V HN 0.176 nan 8.190 nan 0.000 0.430 165 L N 6.933 128.149 121.223 -0.011 0.000 2.317 165 L HA 0.671 5.011 4.340 0.000 0.000 0.281 165 L C -0.232 176.642 176.870 0.007 0.000 1.024 165 L CA -0.563 54.284 54.840 0.011 0.000 0.810 165 L CB 1.867 43.925 42.059 -0.002 0.000 1.240 165 L HN 0.610 nan 8.230 nan 0.000 0.427 166 N N 1.138 119.822 118.700 -0.027 0.000 2.272 166 N HA 0.494 5.234 4.740 0.000 0.000 0.305 166 N C -1.304 174.067 175.510 -0.232 0.000 1.103 166 N CA -0.417 52.513 53.050 -0.201 0.000 0.791 166 N CB 2.379 40.644 38.487 -0.369 0.000 1.356 166 N HN 0.423 nan 8.380 nan 0.000 0.486 167 S N 0.792 116.282 115.700 -0.349 0.000 2.575 167 S HA 0.577 5.047 4.470 0.000 0.000 0.278 167 S C -1.630 172.862 174.600 -0.181 0.000 1.139 167 S CA -0.723 57.406 58.200 -0.120 0.000 0.954 167 S CB 0.789 64.000 63.200 0.017 0.000 1.054 167 S HN 0.403 nan 8.310 nan 0.000 0.483 168 W N 2.560 123.947 121.300 0.146 0.000 2.647 168 W HA 0.455 5.116 4.660 0.001 0.000 0.353 168 W C 0.423 177.027 176.519 0.142 0.000 1.080 168 W CA -0.688 56.759 57.345 0.170 0.000 1.208 168 W CB 1.762 31.322 29.460 0.166 0.000 1.396 168 W HN 0.755 nan 8.180 nan 0.000 0.573 169 T N -1.460 113.323 114.554 0.382 0.000 2.944 169 T HA 0.313 4.664 4.350 0.000 0.000 0.284 169 T C -0.095 174.772 174.700 0.277 0.000 1.010 169 T CA -0.697 61.542 62.100 0.233 0.000 1.025 169 T CB 2.138 71.078 68.868 0.121 0.000 1.079 169 T HN 0.189 nan 8.240 nan 0.000 0.516 170 D N 0.431 120.935 120.400 0.173 0.000 2.433 170 D HA 0.125 4.765 4.640 0.000 0.000 0.255 170 D C 0.300 176.586 176.300 -0.022 0.000 1.226 170 D CA -0.338 53.765 54.000 0.171 0.000 1.015 170 D CB 0.567 41.432 40.800 0.109 0.000 1.091 170 D HN 0.671 nan 8.370 nan 0.000 0.527 171 Q N 0.950 120.649 119.800 -0.169 0.000 2.263 171 Q HA -0.068 4.272 4.340 0.000 0.000 0.289 171 Q C -0.195 175.634 176.000 -0.285 0.000 1.061 171 Q CA 0.203 55.673 55.803 -0.556 0.000 0.927 171 Q CB 0.473 28.996 28.738 -0.359 0.000 1.154 171 Q HN 0.248 nan 8.270 nan 0.000 0.378 172 D N 2.067 122.280 120.400 -0.313 0.000 2.455 172 D HA -0.047 4.593 4.640 0.000 0.000 0.241 172 D C -0.026 176.200 176.300 -0.124 0.000 1.138 172 D CA 0.331 54.226 54.000 -0.174 0.000 0.877 172 D CB 1.129 41.830 40.800 -0.165 0.000 1.187 172 D HN 0.579 nan 8.370 nan 0.000 0.451 173 S N 2.615 118.271 115.700 -0.074 0.000 2.515 173 S HA -0.083 4.387 4.470 0.000 0.000 0.231 173 S C 1.210 175.785 174.600 -0.042 0.000 0.987 173 S CA 0.693 58.867 58.200 -0.043 0.000 0.936 173 S CB 0.289 63.477 63.200 -0.020 0.000 0.766 173 S HN 0.393 nan 8.310 nan 0.000 0.528 174 K N 0.536 120.903 120.400 -0.055 0.000 2.380 174 K HA 0.216 4.537 4.320 0.000 0.000 0.200 174 K C 1.011 177.574 176.600 -0.062 0.000 1.201 174 K CA 0.648 56.906 56.287 -0.048 0.000 0.916 174 K CB 0.093 32.570 32.500 -0.038 0.000 1.187 174 K HN 0.038 nan 8.250 nan 0.000 0.498 175 D N -0.173 120.179 120.400 -0.080 0.000 2.366 175 D HA 0.086 4.726 4.640 0.000 0.000 0.205 175 D C -0.254 175.967 176.300 -0.132 0.000 1.022 175 D CA 0.318 54.264 54.000 -0.090 0.000 0.868 175 D CB 0.573 41.325 40.800 -0.079 0.000 0.953 175 D HN -0.088 nan 8.370 nan 0.000 0.514 176 S N -0.263 115.342 115.700 -0.158 0.000 3.490 176 S HA -0.150 4.320 4.470 0.000 0.000 0.301 176 S C 0.668 175.101 174.600 -0.279 0.000 1.233 176 S CA 1.030 59.103 58.200 -0.212 0.000 0.914 176 S CB -1.777 61.303 63.200 -0.199 0.000 1.047 176 S HN 0.617 nan 8.310 nan 0.000 0.602 177 T N -1.548 112.849 114.554 -0.261 0.000 2.893 177 T HA 0.781 5.132 4.350 0.000 0.000 0.279 177 T C -0.342 174.053 174.700 -0.508 0.000 0.991 177 T CA -0.625 61.339 62.100 -0.228 0.000 0.950 177 T CB 0.986 69.788 68.868 -0.110 0.000 1.223 177 T HN 0.145 nan 8.240 nan 0.000 0.585 178 Y N -0.849 119.248 120.300 -0.338 0.000 2.524 178 Y HA 0.671 5.221 4.550 0.000 0.000 0.344 178 Y C 0.353 175.781 175.900 -0.787 0.000 1.012 178 Y CA -0.778 57.024 58.100 -0.496 0.000 1.068 178 Y CB 2.687 40.825 38.460 -0.537 0.000 1.249 178 Y HN 0.738 nan 8.280 nan 0.000 0.468 179 S N 2.708 118.329 115.700 -0.131 0.000 2.549 179 S HA 0.674 5.145 4.470 0.000 0.000 0.280 179 S C -1.277 173.535 174.600 0.352 0.000 1.109 179 S CA -0.835 57.440 58.200 0.124 0.000 0.905 179 S CB 1.735 64.971 63.200 0.060 0.000 1.081 179 S HN 0.638 nan 8.310 nan 0.000 0.477 180 M N 1.914 121.783 119.600 0.447 0.000 2.550 180 M HA 0.570 5.050 4.480 0.000 0.000 0.292 180 M C -1.364 175.026 176.300 0.150 0.000 1.221 180 M CA -0.420 54.974 55.300 0.156 0.000 0.873 180 M CB 2.215 34.825 32.600 0.017 0.000 1.727 180 M HN 0.632 nan 8.290 nan 0.000 0.459 181 S N 1.272 116.992 115.700 0.033 0.000 2.502 181 S HA 0.635 5.105 4.470 0.000 0.000 0.304 181 S C -1.368 173.240 174.600 0.014 0.000 1.097 181 S CA -0.400 57.914 58.200 0.189 0.000 1.045 181 S CB 1.582 64.935 63.200 0.256 0.000 1.019 181 S HN 0.655 nan 8.310 nan 0.000 0.481 182 S N 3.113 118.860 115.700 0.077 0.000 2.659 182 S HA 0.624 5.095 4.470 0.000 0.000 0.312 182 S C -1.029 173.745 174.600 0.290 0.000 1.114 182 S CA -0.395 57.901 58.200 0.160 0.000 1.063 182 S CB 0.999 64.308 63.200 0.182 0.000 0.996 182 S HN 0.728 nan 8.310 nan 0.000 0.478 183 T N 5.077 119.716 114.554 0.142 0.000 2.807 183 T HA 0.443 4.793 4.350 0.000 0.000 0.279 183 T C -0.801 173.756 174.700 -0.238 0.000 0.993 183 T CA -0.434 61.656 62.100 -0.017 0.000 0.970 183 T CB 1.058 69.893 68.868 -0.054 0.000 0.950 183 T HN 0.600 nan 8.240 nan 0.000 0.441 184 L N 4.897 125.779 121.223 -0.568 0.000 2.277 184 L HA 0.528 4.868 4.340 0.000 0.000 0.284 184 L C 0.082 176.698 176.870 -0.423 0.000 1.028 184 L CA -0.523 53.873 54.840 -0.742 0.000 0.835 184 L CB 0.652 41.844 42.059 -1.445 0.000 1.215 184 L HN 0.761 nan 8.230 nan 0.000 0.425 185 T N 3.093 117.488 114.554 -0.266 0.000 2.829 185 T HA 0.725 5.075 4.350 0.000 0.000 0.282 185 T C -0.481 174.142 174.700 -0.129 0.000 0.990 185 T CA -0.682 61.310 62.100 -0.180 0.000 1.028 185 T CB 1.571 70.365 68.868 -0.122 0.000 0.951 185 T HN 0.439 nan 8.240 nan 0.000 0.460 186 L N -0.811 120.352 121.223 -0.100 0.000 2.622 186 L HA 0.754 5.094 4.340 0.000 0.000 0.258 186 L C 0.152 177.017 176.870 -0.009 0.000 0.996 186 L CA -1.247 53.576 54.840 -0.029 0.000 0.858 186 L CB 0.690 42.766 42.059 0.028 0.000 1.449 186 L HN 0.811 nan 8.230 nan 0.000 0.411 187 T N -2.449 112.119 114.554 0.022 0.000 2.855 187 T HA 0.154 4.504 4.350 0.000 0.000 0.314 187 T C 0.945 175.682 174.700 0.061 0.000 1.077 187 T CA -0.298 61.819 62.100 0.027 0.000 1.095 187 T CB 0.612 69.497 68.868 0.029 0.000 0.987 187 T HN 0.791 nan 8.240 nan 0.000 0.546 188 K N 0.858 121.288 120.400 0.050 0.000 2.211 188 K HA -0.154 4.166 4.320 0.000 0.000 0.204 188 K C 1.444 178.110 176.600 0.110 0.000 1.047 188 K CA 1.483 57.822 56.287 0.086 0.000 0.935 188 K CB -0.408 32.123 32.500 0.053 0.000 0.728 188 K HN 0.673 nan 8.250 nan 0.000 0.452 189 D N 0.514 120.955 120.400 0.068 0.000 2.085 189 D HA -0.144 4.496 4.640 0.000 0.000 0.199 189 D C 1.807 178.133 176.300 0.043 0.000 0.981 189 D CA 0.688 54.713 54.000 0.041 0.000 0.834 189 D CB -0.036 40.776 40.800 0.020 0.000 0.992 189 D HN 0.179 nan 8.370 nan 0.000 0.457 190 E N 0.447 120.691 120.200 0.073 0.000 2.065 190 E HA -0.218 4.132 4.350 0.000 0.000 0.201 190 E C 2.125 178.832 176.600 0.179 0.000 1.016 190 E CA 0.915 57.379 56.400 0.106 0.000 0.818 190 E CB -0.518 29.278 29.700 0.161 0.000 0.749 190 E HN 0.350 nan 8.360 nan 0.000 0.453 191 Y N 2.144 122.510 120.300 0.110 0.000 2.081 191 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 191 Y C 2.209 178.202 175.900 0.154 0.000 1.163 191 Y CA 1.966 60.163 58.100 0.163 0.000 1.135 191 Y CB -0.257 38.219 38.460 0.026 0.000 0.970 191 Y HN 0.012 nan 8.280 nan 0.000 0.498 192 E N 0.370 120.551 120.200 -0.033 0.000 2.097 192 E HA -0.268 4.082 4.350 0.000 0.000 0.196 192 E C 2.287 178.786 176.600 -0.167 0.000 1.000 192 E CA 1.368 57.692 56.400 -0.127 0.000 0.804 192 E CB -0.507 29.178 29.700 -0.024 0.000 0.740 192 E HN 0.506 nan 8.360 nan 0.000 0.454 193 R N 0.415 120.801 120.500 -0.191 0.000 2.177 193 R HA -0.126 4.215 4.340 0.000 0.000 0.221 193 R C 1.290 177.397 176.300 -0.323 0.000 1.110 193 R CA 1.262 57.171 56.100 -0.317 0.000 0.875 193 R CB -0.348 29.624 30.300 -0.548 0.000 0.810 193 R HN 0.259 nan 8.270 nan 0.000 0.437 194 H N -0.569 118.447 119.070 -0.090 0.000 2.711 194 H HA -0.028 4.528 4.556 0.001 0.000 0.381 194 H C 0.295 175.508 175.328 -0.192 0.000 1.535 194 H CA 1.252 57.191 56.048 -0.182 0.000 1.470 194 H CB 0.150 29.727 29.762 -0.308 0.000 1.551 194 H HN 0.635 nan 8.280 nan 0.000 0.613 195 N N -1.788 116.838 118.700 -0.124 0.000 2.127 195 N HA 0.104 4.844 4.740 0.000 0.000 0.229 195 N C -0.176 175.252 175.510 -0.137 0.000 1.374 195 N CA -0.160 52.845 53.050 -0.076 0.000 0.763 195 N CB 0.536 38.998 38.487 -0.042 0.000 1.269 195 N HN 0.544 nan 8.380 nan 0.000 0.516 196 G N 1.042 109.633 108.800 -0.349 0.000 3.378 196 G HA2 0.386 4.346 3.960 0.000 0.000 0.332 196 G HA3 0.386 4.346 3.960 0.000 0.000 0.332 196 G C -1.700 172.935 174.900 -0.441 0.000 1.490 196 G CA -0.186 44.738 45.100 -0.294 0.000 1.068 196 G HN 0.184 nan 8.290 nan 0.000 0.492 197 Y N 1.335 121.449 120.300 -0.310 0.000 2.353 197 Y HA 0.496 5.047 4.550 0.000 0.000 0.340 197 Y C 0.722 176.551 175.900 -0.118 0.000 0.972 197 Y CA -0.427 57.553 58.100 -0.201 0.000 1.157 197 Y CB 2.148 40.437 38.460 -0.286 0.000 1.157 197 Y HN 0.236 nan 8.280 nan 0.000 0.495 198 T N 3.191 117.815 114.554 0.118 0.000 2.786 198 T HA 0.211 4.562 4.350 0.000 0.000 0.283 198 T C -0.955 173.654 174.700 -0.152 0.000 0.992 198 T CA -0.545 61.557 62.100 0.003 0.000 0.954 198 T CB 0.608 69.449 68.868 -0.044 0.000 0.934 198 T HN 0.761 nan 8.240 nan 0.000 0.440 199 c N 4.929 123.334 118.600 -0.326 0.000 2.223 199 c HA 0.535 5.105 4.570 0.000 0.000 0.324 199 c C 0.296 174.139 174.090 -0.411 0.000 1.196 199 c CA -0.563 55.341 56.329 -0.708 0.000 1.628 199 c CB -1.323 40.808 42.510 -0.631 0.000 2.229 199 c HN 0.987 nan 8.230 nan 0.000 0.486 200 E N 4.378 124.337 120.200 -0.402 0.000 2.129 200 E HA 0.636 4.987 4.350 0.000 0.000 0.268 200 E C -0.731 175.738 176.600 -0.219 0.000 0.900 200 E CA -0.303 55.955 56.400 -0.237 0.000 0.755 200 E CB 1.396 30.998 29.700 -0.163 0.000 1.117 200 E HN 0.867 nan 8.360 nan 0.000 0.410 201 A N 3.836 126.553 122.820 -0.172 0.000 2.273 201 A HA 0.400 4.720 4.320 0.000 0.000 0.315 201 A C -0.453 177.077 177.584 -0.090 0.000 1.256 201 A CA -0.644 51.302 52.037 -0.151 0.000 0.851 201 A CB 1.291 20.179 19.000 -0.187 0.000 1.172 201 A HN 0.561 nan 8.150 nan 0.000 0.508 202 T N 2.870 117.389 114.554 -0.059 0.000 3.016 202 T HA 0.172 4.522 4.350 0.000 0.000 0.335 202 T C -0.233 174.483 174.700 0.026 0.000 1.176 202 T CA 0.112 62.202 62.100 -0.017 0.000 0.987 202 T CB -0.628 68.228 68.868 -0.021 0.000 1.073 202 T HN 0.638 nan 8.240 nan 0.000 0.547 203 H N 4.129 123.148 119.070 -0.084 0.000 3.145 203 H HA 0.114 4.670 4.556 0.000 0.000 0.263 203 H C 0.712 176.019 175.328 -0.034 0.000 1.057 203 H CA -0.519 55.485 56.048 -0.073 0.000 1.477 203 H CB 0.387 30.116 29.762 -0.054 0.000 1.529 203 H HN 0.173 nan 8.280 nan 0.000 0.508 204 K N 4.466 124.767 120.400 -0.166 0.000 2.972 204 K HA -0.017 4.303 4.320 0.000 0.000 0.257 204 K C 0.258 176.685 176.600 -0.289 0.000 1.118 204 K CA 0.468 56.648 56.287 -0.177 0.000 1.142 204 K CB -0.441 31.988 32.500 -0.117 0.000 1.252 204 K HN 0.738 nan 8.250 nan 0.000 0.266 205 T N -2.271 112.095 114.554 -0.314 0.000 5.400 205 T HA 0.055 4.405 4.350 0.000 0.000 0.310 205 T C -0.125 174.497 174.700 -0.131 0.000 0.919 205 T CA -0.011 61.937 62.100 -0.252 0.000 0.419 205 T CB -0.698 67.970 68.868 -0.333 0.000 0.482 205 T HN 0.205 nan 8.240 nan 0.000 0.210 206 S N -0.141 115.535 115.700 -0.041 0.000 2.290 206 S HA 0.282 4.752 4.470 0.000 0.000 0.266 206 S C 0.163 174.787 174.600 0.040 0.000 0.995 206 S CA 0.465 58.702 58.200 0.061 0.000 1.482 206 S CB 0.831 64.149 63.200 0.196 0.000 1.176 206 S HN 0.832 nan 8.310 nan 0.000 0.599 207 T N 2.109 116.672 114.554 0.015 0.000 0.541 207 T HA -0.148 4.202 4.350 0.000 0.000 0.774 207 T C -0.193 174.516 174.700 0.016 0.000 0.992 207 T CA 0.679 62.784 62.100 0.009 0.000 4.077 207 T CB -1.074 67.798 68.868 0.005 0.000 2.303 207 T HN 0.978 nan 8.240 nan 0.000 0.398 208 S N 0.205 115.908 115.700 0.006 0.000 3.578 208 S HA -0.080 4.390 4.470 0.000 0.000 0.449 208 S C -2.048 172.552 174.600 -0.000 0.000 0.853 208 S CA 0.113 58.314 58.200 0.003 0.000 1.348 208 S CB -1.098 62.106 63.200 0.007 0.000 0.907 208 S HN 0.846 nan 8.310 nan 0.000 0.627 209 P HA 0.004 nan 4.420 nan 0.000 0.249 209 P C 0.270 177.552 177.300 -0.030 0.000 1.140 209 P CA 0.492 63.579 63.100 -0.021 0.000 0.803 209 P CB 0.071 31.752 31.700 -0.031 0.000 0.745 210 I N 4.197 124.748 120.570 -0.032 0.000 2.517 210 I HA 0.084 4.255 4.170 0.000 0.000 0.285 210 I C 0.912 176.988 176.117 -0.069 0.000 1.106 210 I CA 0.098 61.373 61.300 -0.041 0.000 1.402 210 I CB 0.224 38.200 38.000 -0.040 0.000 1.399 210 I HN 0.137 nan 8.210 nan 0.000 0.535 211 V N 4.295 124.171 119.914 -0.063 0.000 3.102 211 V HA 0.757 4.877 4.120 0.000 0.000 0.312 211 V C -0.734 175.320 176.094 -0.068 0.000 1.135 211 V CA -0.810 61.439 62.300 -0.085 0.000 1.022 211 V CB 2.481 34.257 31.823 -0.078 0.000 1.056 211 V HN 0.552 nan 8.190 nan 0.000 0.436 212 K N 1.245 121.597 120.400 -0.080 0.000 2.532 212 K HA 0.854 5.174 4.320 0.000 0.000 0.265 212 K C -0.999 175.593 176.600 -0.013 0.000 0.948 212 K CA -0.074 56.189 56.287 -0.040 0.000 0.842 212 K CB 2.195 34.666 32.500 -0.047 0.000 1.392 212 K HN 1.433 nan 8.250 nan 0.000 0.436 213 S N 0.113 115.847 115.700 0.056 0.000 2.615 213 S HA 0.820 5.290 4.470 0.000 0.000 0.268 213 S C -1.231 173.486 174.600 0.195 0.000 1.146 213 S CA -0.995 57.256 58.200 0.085 0.000 0.818 213 S CB 1.295 64.493 63.200 -0.003 0.000 1.111 213 S HN 0.572 nan 8.310 nan 0.000 0.465 214 F N -0.850 119.173 119.950 0.121 0.000 2.745 214 F HA 0.828 5.355 4.527 0.000 0.000 0.316 214 F C -1.169 174.728 175.800 0.161 0.000 1.155 214 F CA -0.879 57.187 58.000 0.110 0.000 0.937 214 F CB 0.816 39.874 39.000 0.096 0.000 1.361 214 F HN 0.907 nan 8.300 nan 0.000 0.472 215 N N 0.000 118.881 118.700 0.301 0.000 1.763 215 N HA 0.000 4.740 4.740 0.000 0.000 0.220 215 N CA 0.000 53.158 53.050 0.180 0.000 0.885 215 N CB 0.000 38.539 38.487 0.087 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667