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 3dhr_1_H DATA FIRST_RESID 2 DATA SEQUENCE HWSAEEKQLI TSIWGKVNVA DCGAEALARL LIVYPWTQRF FSSFGNLSSA DATA SEQUENCE TAISGNPNVK AHGKKVLTSF GDAVKNLDNI KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGDILV IILAAHFGKD FTPECQAAWQ KLVRVVAHAL ARKYH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.081 175.328 -0.412 0.000 0.993 2 H CA 0.000 55.848 56.048 -0.334 0.000 1.023 2 H CB 0.000 29.572 29.762 -0.318 0.000 1.292 3 W N 4.085 125.416 121.300 0.052 0.000 2.314 3 W HA 0.417 5.077 4.660 0.000 0.000 0.310 3 W C 0.306 176.809 176.519 -0.026 0.000 1.075 3 W CA -0.565 56.759 57.345 -0.036 0.000 1.253 3 W CB 1.357 30.780 29.460 -0.060 0.000 1.238 3 W HN 0.141 nan 8.180 nan 0.000 0.440 4 S N 1.633 117.455 115.700 0.203 0.000 2.614 4 S HA 0.494 4.964 4.470 0.000 0.000 0.265 4 S C 1.187 175.845 174.600 0.097 0.000 1.303 4 S CA -0.140 58.127 58.200 0.111 0.000 1.000 4 S CB 1.592 64.830 63.200 0.063 0.000 0.935 4 S HN 0.633 nan 8.310 nan 0.000 0.551 5 A N 0.734 123.586 122.820 0.054 0.000 1.908 5 A HA -0.128 4.192 4.320 0.000 0.000 0.218 5 A C 2.143 179.736 177.584 0.015 0.000 1.181 5 A CA 1.823 53.877 52.037 0.028 0.000 0.627 5 A CB -1.323 17.689 19.000 0.019 0.000 0.818 5 A HN 1.026 nan 8.150 nan 0.000 0.445 6 E N -0.248 119.963 120.200 0.019 0.000 2.058 6 E HA -0.253 4.097 4.350 0.000 0.000 0.194 6 E C 1.951 178.553 176.600 0.004 0.000 0.997 6 E CA 1.582 57.987 56.400 0.010 0.000 0.801 6 E CB -0.149 29.557 29.700 0.011 0.000 0.746 6 E HN 0.758 nan 8.360 nan 0.000 0.450 7 E N 0.212 120.432 120.200 0.032 0.000 2.051 7 E HA -0.182 4.168 4.350 0.000 0.000 0.192 7 E C 2.162 178.712 176.600 -0.082 0.000 0.991 7 E CA 1.131 57.553 56.400 0.037 0.000 0.799 7 E CB 0.049 29.881 29.700 0.220 0.000 0.748 7 E HN 0.181 nan 8.360 nan 0.000 0.449 8 K N 0.632 120.980 120.400 -0.087 0.000 2.063 8 K HA -0.200 4.120 4.320 0.000 0.000 0.208 8 K C 2.251 178.765 176.600 -0.142 0.000 1.048 8 K CA 1.311 57.482 56.287 -0.194 0.000 0.928 8 K CB -0.123 32.295 32.500 -0.136 0.000 0.713 8 K HN 0.169 nan 8.250 nan 0.000 0.442 9 Q N 0.601 120.359 119.800 -0.071 0.000 2.119 9 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 9 Q C 2.195 178.180 176.000 -0.025 0.000 0.972 9 Q CA 0.982 56.763 55.803 -0.037 0.000 0.847 9 Q CB -0.049 28.680 28.738 -0.015 0.000 0.903 9 Q HN 0.293 nan 8.270 nan 0.000 0.433 10 L N 0.011 121.210 121.223 -0.040 0.000 2.056 10 L HA -0.166 4.175 4.340 0.000 0.000 0.207 10 L C 2.230 179.118 176.870 0.031 0.000 1.078 10 L CA 0.906 55.742 54.840 -0.007 0.000 0.749 10 L CB -0.295 41.750 42.059 -0.023 0.000 0.901 10 L HN 0.238 nan 8.230 nan 0.000 0.433 11 I N -0.591 119.877 120.570 -0.171 0.000 2.163 11 I HA -0.249 3.921 4.170 0.000 0.000 0.240 11 I C 2.488 178.618 176.117 0.022 0.000 1.081 11 I CA 1.582 62.673 61.300 -0.348 0.000 1.353 11 I CB -0.489 37.038 38.000 -0.789 0.000 1.054 11 I HN 0.218 nan 8.210 nan 0.000 0.407 12 T N 0.206 114.741 114.554 -0.033 0.000 2.788 12 T HA -0.152 4.198 4.350 0.000 0.000 0.268 12 T C 2.074 176.866 174.700 0.154 0.000 1.044 12 T CA 1.667 63.809 62.100 0.070 0.000 1.139 12 T CB -0.362 68.503 68.868 -0.004 0.000 0.867 12 T HN 0.523 nan 8.240 nan 0.000 0.454 13 S N 1.669 117.433 115.700 0.107 0.000 2.368 13 S HA -0.003 4.468 4.470 0.000 0.000 0.224 13 S C 2.107 176.769 174.600 0.102 0.000 1.029 13 S CA 0.660 58.916 58.200 0.093 0.000 0.988 13 S CB -0.761 62.472 63.200 0.055 0.000 0.838 13 S HN 0.457 nan 8.310 nan 0.000 0.462 14 I N 0.179 120.824 120.570 0.125 0.000 2.179 14 I HA -0.139 4.031 4.170 0.000 0.000 0.242 14 I C 2.561 178.759 176.117 0.135 0.000 1.088 14 I CA 1.487 62.759 61.300 -0.047 0.000 1.357 14 I CB -0.396 37.564 38.000 -0.067 0.000 1.051 14 I HN 0.503 nan 8.210 nan 0.000 0.409 15 W N 2.015 123.447 121.300 0.220 0.000 2.350 15 W HA -0.157 4.503 4.660 0.000 0.000 0.289 15 W C 2.065 178.666 176.519 0.137 0.000 1.215 15 W CA 1.471 58.950 57.345 0.225 0.000 1.236 15 W CB -0.234 29.391 29.460 0.275 0.000 1.130 15 W HN 0.168 nan 8.180 nan 0.000 0.541 16 G N 0.554 109.444 108.800 0.151 0.000 2.498 16 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 16 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 16 G C 1.502 176.396 174.900 -0.010 0.000 1.119 16 G CA 0.662 45.790 45.100 0.048 0.000 0.766 16 G HN 0.265 nan 8.290 nan 0.000 0.552 17 K N -0.495 119.928 120.400 0.039 0.000 2.355 17 K HA 0.219 4.539 4.320 0.000 0.000 0.198 17 K C 0.039 176.661 176.600 0.036 0.000 1.039 17 K CA -0.256 56.093 56.287 0.103 0.000 1.075 17 K CB 1.277 33.975 32.500 0.330 0.000 0.870 17 K HN 0.085 nan 8.250 nan 0.000 0.540 18 V N 3.465 123.309 119.914 -0.117 0.000 2.439 18 V HA -0.013 4.107 4.120 0.000 0.000 0.271 18 V C 0.258 176.115 176.094 -0.394 0.000 1.040 18 V CA -0.565 61.565 62.300 -0.283 0.000 1.002 18 V CB 0.376 31.888 31.823 -0.518 0.000 1.000 18 V HN 0.258 nan 8.190 nan 0.000 0.477 19 N N 5.176 123.697 118.700 -0.298 0.000 2.406 19 N HA 0.020 4.760 4.740 0.000 0.000 0.274 19 N C 0.953 176.307 175.510 -0.261 0.000 1.249 19 N CA 0.210 53.111 53.050 -0.248 0.000 0.951 19 N CB 1.446 39.815 38.487 -0.196 0.000 1.241 19 N HN 0.425 nan 8.380 nan 0.000 0.485 20 V N 4.032 123.798 119.914 -0.247 0.000 2.343 20 V HA -0.260 3.860 4.120 0.000 0.000 0.247 20 V C 2.283 178.330 176.094 -0.078 0.000 1.051 20 V CA 2.267 64.467 62.300 -0.166 0.000 1.036 20 V CB -0.901 30.875 31.823 -0.079 0.000 0.654 20 V HN 0.757 nan 8.190 nan 0.000 0.451 21 A N -0.042 122.735 122.820 -0.072 0.000 1.873 21 A HA -0.212 4.108 4.320 0.000 0.000 0.215 21 A C 1.999 179.549 177.584 -0.056 0.000 1.186 21 A CA 1.944 53.954 52.037 -0.044 0.000 0.616 21 A CB -0.596 18.382 19.000 -0.038 0.000 0.823 21 A HN 0.534 nan 8.150 nan 0.000 0.442 22 D N -0.519 119.828 120.400 -0.088 0.000 2.117 22 D HA -0.098 4.542 4.640 0.000 0.000 0.198 22 D C 1.982 178.212 176.300 -0.118 0.000 0.982 22 D CA 1.379 55.326 54.000 -0.088 0.000 0.828 22 D CB -0.645 40.099 40.800 -0.093 0.000 0.967 22 D HN 0.424 nan 8.370 nan 0.000 0.464 23 C N 0.575 119.753 119.300 -0.204 0.000 2.450 23 C HA 0.096 4.556 4.460 0.000 0.000 0.279 23 C C 2.706 177.636 174.990 -0.100 0.000 1.335 23 C CA 0.644 59.520 59.018 -0.237 0.000 1.749 23 C CB -1.018 26.515 27.740 -0.345 0.000 1.963 23 C HN 0.437 nan 8.230 nan 0.000 0.501 24 G N 0.558 109.329 108.800 -0.050 0.000 2.402 24 G HA2 0.001 3.962 3.960 0.000 0.000 0.216 24 G HA3 0.001 3.962 3.960 0.000 0.000 0.216 24 G C 1.873 176.781 174.900 0.013 0.000 1.162 24 G CA 0.978 46.087 45.100 0.015 0.000 0.777 24 G HN 0.573 nan 8.290 nan 0.000 0.539 25 A N 0.717 123.535 122.820 -0.004 0.000 1.877 25 A HA -0.025 4.295 4.320 0.000 0.000 0.216 25 A C 2.149 179.732 177.584 -0.000 0.000 1.186 25 A CA 2.008 54.046 52.037 0.003 0.000 0.620 25 A CB -0.495 18.501 19.000 -0.006 0.000 0.822 25 A HN 0.460 nan 8.150 nan 0.000 0.443 26 E N -0.177 120.017 120.200 -0.009 0.000 2.110 26 E HA -0.121 4.229 4.350 0.000 0.000 0.193 26 E C 2.134 178.732 176.600 -0.005 0.000 0.988 26 E CA 0.983 57.381 56.400 -0.003 0.000 0.804 26 E CB -0.241 29.471 29.700 0.021 0.000 0.745 26 E HN 0.538 nan 8.360 nan 0.000 0.458 27 A N 0.959 123.776 122.820 -0.004 0.000 1.877 27 A HA -0.175 4.145 4.320 0.000 0.000 0.216 27 A C 2.128 179.730 177.584 0.031 0.000 1.186 27 A CA 1.295 53.338 52.037 0.011 0.000 0.620 27 A CB -0.681 18.328 19.000 0.016 0.000 0.822 27 A HN 0.364 nan 8.150 nan 0.000 0.443 28 L N -0.490 120.752 121.223 0.032 0.000 2.056 28 L HA 0.001 4.341 4.340 0.000 0.000 0.207 28 L C 2.758 179.615 176.870 -0.022 0.000 1.078 28 L CA 1.892 56.740 54.840 0.013 0.000 0.749 28 L CB -0.620 41.448 42.059 0.014 0.000 0.901 28 L HN 0.360 nan 8.230 nan 0.000 0.433 29 A N -0.477 122.334 122.820 -0.014 0.000 1.908 29 A HA -0.245 4.075 4.320 0.000 0.000 0.218 29 A C 2.435 179.999 177.584 -0.033 0.000 1.181 29 A CA 1.915 53.939 52.037 -0.022 0.000 0.627 29 A CB -0.556 18.435 19.000 -0.014 0.000 0.818 29 A HN 0.459 nan 8.150 nan 0.000 0.445 30 R N -1.291 119.191 120.500 -0.030 0.000 2.096 30 R HA -0.084 4.257 4.340 0.000 0.000 0.235 30 R C 2.135 178.397 176.300 -0.063 0.000 1.127 30 R CA 1.318 57.387 56.100 -0.053 0.000 0.968 30 R CB -0.511 29.764 30.300 -0.042 0.000 0.861 30 R HN 0.513 nan 8.270 nan 0.000 0.440 31 L N 1.121 122.344 121.223 0.000 0.000 2.012 31 L HA -0.175 4.165 4.340 0.000 0.000 0.210 31 L C 1.925 178.786 176.870 -0.015 0.000 1.073 31 L CA 1.736 56.611 54.840 0.058 0.000 0.748 31 L CB -0.308 41.819 42.059 0.113 0.000 0.891 31 L HN 0.140 nan 8.230 nan 0.000 0.431 32 L N -1.214 119.990 121.223 -0.032 0.000 2.141 32 L HA -0.192 4.148 4.340 0.000 0.000 0.209 32 L C 2.425 179.247 176.870 -0.079 0.000 1.094 32 L CA 1.256 56.073 54.840 -0.038 0.000 0.763 32 L CB -0.426 41.618 42.059 -0.024 0.000 0.908 32 L HN 0.318 nan 8.230 nan 0.000 0.437 33 I N -1.228 119.283 120.570 -0.097 0.000 2.339 33 I HA -0.162 4.008 4.170 0.000 0.000 0.245 33 I C 2.329 178.330 176.117 -0.193 0.000 1.096 33 I CA 0.603 61.836 61.300 -0.112 0.000 1.408 33 I CB -0.061 37.886 38.000 -0.088 0.000 1.092 33 I HN -0.065 nan 8.210 nan 0.000 0.423 34 V N -0.305 119.425 119.914 -0.307 0.000 2.453 34 V HA -0.195 3.925 4.120 0.000 0.000 0.247 34 V C 0.162 175.790 176.094 -0.777 0.000 1.048 34 V CA 1.353 63.315 62.300 -0.564 0.000 1.049 34 V CB -0.647 30.716 31.823 -0.767 0.000 0.672 34 V HN 0.309 nan 8.190 nan 0.000 0.457 35 Y N -0.649 119.442 120.300 -0.349 0.000 2.863 35 Y HA 0.416 4.966 4.550 0.000 0.000 0.348 35 Y C -2.016 173.377 175.900 -0.846 0.000 1.028 35 Y CA -3.017 54.576 58.100 -0.845 0.000 1.213 35 Y CB 0.533 38.343 38.460 -1.083 0.000 1.120 35 Y HN 0.159 nan 8.280 nan 0.000 0.598 36 P HA -0.144 nan 4.420 nan 0.000 0.222 36 P C 1.193 178.497 177.300 0.006 0.000 1.147 36 P CA 1.306 64.346 63.100 -0.099 0.000 0.790 36 P CB -0.042 31.674 31.700 0.027 0.000 0.780 37 W N 0.169 121.554 121.300 0.142 0.000 2.465 37 W HA -0.098 4.562 4.660 0.000 0.000 0.268 37 W C 1.517 178.133 176.519 0.161 0.000 1.242 37 W CA 1.509 58.920 57.345 0.111 0.000 1.248 37 W CB -2.487 27.031 29.460 0.097 0.000 1.118 37 W HN -0.072 nan 8.180 nan 0.000 0.587 38 T N -1.641 112.875 114.554 -0.062 0.000 3.007 38 T HA -0.175 4.175 4.350 0.000 0.000 0.270 38 T C 1.553 176.460 174.700 0.344 0.000 1.107 38 T CA 1.508 63.757 62.100 0.249 0.000 1.118 38 T CB -0.572 68.370 68.868 0.123 0.000 0.889 38 T HN 0.463 nan 8.240 nan 0.000 0.506 39 Q N 0.509 120.420 119.800 0.185 0.000 2.234 39 Q HA -0.059 4.282 4.340 0.000 0.000 0.206 39 Q C 2.510 178.576 176.000 0.110 0.000 0.980 39 Q CA 1.071 56.979 55.803 0.175 0.000 0.869 39 Q CB -0.261 28.533 28.738 0.094 0.000 0.912 39 Q HN 0.554 nan 8.270 nan 0.000 0.436 40 R N 0.117 120.627 120.500 0.017 0.000 2.105 40 R HA -0.163 4.178 4.340 0.000 0.000 0.239 40 R C 1.523 177.649 176.300 -0.290 0.000 1.135 40 R CA 1.337 57.338 56.100 -0.164 0.000 0.967 40 R CB -0.084 30.044 30.300 -0.287 0.000 0.861 40 R HN 0.213 nan 8.270 nan 0.000 0.442 41 F N -0.965 118.878 119.950 -0.178 0.000 2.502 41 F HA -0.019 4.508 4.527 0.000 0.000 0.298 41 F C 0.716 176.037 175.800 -0.798 0.000 1.111 41 F CA 0.683 58.391 58.000 -0.487 0.000 1.445 41 F CB 0.204 38.804 39.000 -0.666 0.000 1.081 41 F HN -0.062 nan 8.300 nan 0.000 0.558 42 F N -1.160 118.701 119.950 -0.149 0.000 2.908 42 F HA 0.237 4.765 4.527 0.000 0.000 0.328 42 F C 1.556 177.199 175.800 -0.261 0.000 1.211 42 F CA -0.331 57.363 58.000 -0.509 0.000 1.291 42 F CB -0.546 37.980 39.000 -0.790 0.000 0.962 42 F HN -0.249 nan 8.300 nan 0.000 0.505 43 S N -0.118 115.566 115.700 -0.027 0.000 2.382 43 S HA -0.194 4.276 4.470 0.000 0.000 0.228 43 S C 2.208 176.872 174.600 0.107 0.000 1.027 43 S CA 1.706 59.928 58.200 0.037 0.000 0.991 43 S CB -0.326 62.871 63.200 -0.005 0.000 0.823 43 S HN 0.543 nan 8.310 nan 0.000 0.469 44 S N 0.613 116.392 115.700 0.132 0.000 2.603 44 S HA 0.102 4.572 4.470 0.000 0.000 0.229 44 S C 1.143 175.976 174.600 0.389 0.000 0.972 44 S CA 0.241 58.569 58.200 0.213 0.000 0.935 44 S CB -0.533 62.780 63.200 0.188 0.000 0.769 44 S HN 0.310 nan 8.310 nan 0.000 0.536 45 F N 2.442 122.451 119.950 0.098 0.000 2.512 45 F HA 0.388 4.915 4.527 0.000 0.000 0.296 45 F C 2.017 177.852 175.800 0.059 0.000 1.110 45 F CA -0.189 57.864 58.000 0.088 0.000 1.446 45 F CB -0.645 38.421 39.000 0.111 0.000 1.092 45 F HN 0.503 nan 8.300 nan 0.000 0.554 46 G N 0.137 109.083 108.800 0.243 0.000 2.659 46 G HA2 -0.248 3.712 3.960 0.000 0.000 0.214 46 G HA3 -0.248 3.712 3.960 0.000 0.000 0.214 46 G C -0.343 174.625 174.900 0.113 0.000 1.191 46 G CA -0.326 44.856 45.100 0.136 0.000 1.141 46 G HN 0.236 nan 8.290 nan 0.000 0.581 47 N N 1.894 120.644 118.700 0.085 0.000 2.400 47 N HA 0.430 5.170 4.740 0.000 0.000 0.267 47 N C 0.684 176.236 175.510 0.071 0.000 1.208 47 N CA 0.158 53.247 53.050 0.064 0.000 0.951 47 N CB -0.269 38.245 38.487 0.044 0.000 1.227 47 N HN 0.524 nan 8.380 nan 0.000 0.488 48 L N 2.062 123.327 121.223 0.070 0.000 3.218 48 L HA 0.229 4.569 4.340 0.000 0.000 0.279 48 L C 1.514 178.410 176.870 0.042 0.000 1.287 48 L CA -0.225 54.653 54.840 0.064 0.000 1.024 48 L CB 0.096 42.204 42.059 0.081 0.000 1.409 48 L HN 0.410 nan 8.230 nan 0.000 0.580 49 S N 0.013 115.734 115.700 0.035 0.000 2.371 49 S HA -0.024 4.446 4.470 0.000 0.000 0.224 49 S C 1.105 175.716 174.600 0.019 0.000 1.029 49 S CA 1.106 59.322 58.200 0.027 0.000 0.978 49 S CB 0.228 63.442 63.200 0.024 0.000 0.833 49 S HN 0.626 nan 8.310 nan 0.000 0.466 50 S N -0.884 114.825 115.700 0.015 0.000 2.715 50 S HA 0.820 5.290 4.470 0.000 0.000 0.307 50 S C 0.923 175.525 174.600 0.002 0.000 1.119 50 S CA -0.249 57.955 58.200 0.007 0.000 0.937 50 S CB 1.285 64.487 63.200 0.004 0.000 1.150 50 S HN 0.241 nan 8.310 nan 0.000 0.521 51 A N 0.978 123.794 122.820 -0.006 0.000 1.933 51 A HA 0.040 4.361 4.320 0.000 0.000 0.218 51 A C 2.060 179.637 177.584 -0.011 0.000 1.175 51 A CA 2.161 54.190 52.037 -0.014 0.000 0.628 51 A CB -1.845 17.142 19.000 -0.023 0.000 0.814 51 A HN 0.874 nan 8.150 nan 0.000 0.444 52 T N 0.347 114.897 114.554 -0.008 0.000 2.746 52 T HA -0.003 4.347 4.350 0.000 0.000 0.267 52 T C 2.226 176.926 174.700 -0.001 0.000 1.039 52 T CA 1.507 63.603 62.100 -0.007 0.000 1.142 52 T CB -0.442 68.422 68.868 -0.006 0.000 0.866 52 T HN 0.588 nan 8.240 nan 0.000 0.444 53 A N 1.008 123.831 122.820 0.005 0.000 1.933 53 A HA -0.007 4.314 4.320 0.000 0.000 0.218 53 A C 2.278 179.874 177.584 0.020 0.000 1.175 53 A CA 1.164 53.209 52.037 0.013 0.000 0.628 53 A CB -0.744 18.268 19.000 0.019 0.000 0.814 53 A HN 0.519 nan 8.150 nan 0.000 0.444 54 I N -0.418 120.163 120.570 0.018 0.000 2.202 54 I HA -0.198 3.972 4.170 0.000 0.000 0.242 54 I C 2.654 178.780 176.117 0.014 0.000 1.091 54 I CA 1.418 62.731 61.300 0.023 0.000 1.368 54 I CB -0.290 37.717 38.000 0.012 0.000 1.058 54 I HN 0.208 nan 8.210 nan 0.000 0.410 55 S N 0.627 116.328 115.700 0.001 0.000 2.383 55 S HA -0.130 4.340 4.470 0.000 0.000 0.229 55 S C 1.970 176.569 174.600 -0.003 0.000 1.030 55 S CA 1.472 59.669 58.200 -0.004 0.000 1.002 55 S CB -0.566 62.627 63.200 -0.012 0.000 0.829 55 S HN 0.657 nan 8.310 nan 0.000 0.467 56 G N 1.344 110.144 108.800 -0.001 0.000 2.777 56 G HA2 -0.020 3.940 3.960 0.000 0.000 0.211 56 G HA3 -0.020 3.940 3.960 0.000 0.000 0.211 56 G C 0.449 175.348 174.900 -0.001 0.000 1.149 56 G CA -0.371 44.728 45.100 -0.003 0.000 0.785 56 G HN 0.372 nan 8.290 nan 0.000 0.536 57 N N 1.630 120.335 118.700 0.008 0.000 2.411 57 N HA 0.037 4.777 4.740 0.000 0.000 0.265 57 N C -1.015 174.484 175.510 -0.018 0.000 1.266 57 N CA -1.169 51.887 53.050 0.009 0.000 0.889 57 N CB 1.948 40.462 38.487 0.045 0.000 1.069 57 N HN 0.013 nan 8.380 nan 0.000 0.476 58 P HA -0.113 nan 4.420 nan 0.000 0.217 58 P C 0.607 177.836 177.300 -0.118 0.000 1.150 58 P CA 1.156 64.219 63.100 -0.061 0.000 0.832 58 P CB 0.399 32.066 31.700 -0.056 0.000 0.787 59 N N -0.170 118.406 118.700 -0.208 0.000 2.188 59 N HA -0.069 4.671 4.740 0.000 0.000 0.184 59 N C 1.918 177.159 175.510 -0.448 0.000 1.018 59 N CA 0.814 53.565 53.050 -0.499 0.000 0.858 59 N CB -0.874 37.091 38.487 -0.869 0.000 0.989 59 N HN 0.046 nan 8.380 nan 0.000 0.426 60 V N 1.933 121.784 119.914 -0.106 0.000 2.343 60 V HA -0.203 3.917 4.120 0.000 0.000 0.247 60 V C 2.220 178.349 176.094 0.058 0.000 1.051 60 V CA 1.538 63.901 62.300 0.105 0.000 1.036 60 V CB -0.356 31.528 31.823 0.101 0.000 0.654 60 V HN 0.286 nan 8.190 nan 0.000 0.451 61 K N 0.168 120.570 120.400 0.004 0.000 2.057 61 K HA -0.097 4.223 4.320 0.000 0.000 0.207 61 K C 2.291 178.897 176.600 0.010 0.000 1.049 61 K CA 1.457 57.746 56.287 0.003 0.000 0.931 61 K CB -0.376 32.116 32.500 -0.014 0.000 0.714 61 K HN 0.477 nan 8.250 nan 0.000 0.440 62 A N 0.733 123.546 122.820 -0.010 0.000 1.897 62 A HA -0.195 4.125 4.320 0.000 0.000 0.215 62 A C 1.954 179.579 177.584 0.068 0.000 1.181 62 A CA 1.650 53.689 52.037 0.003 0.000 0.620 62 A CB -0.691 18.285 19.000 -0.039 0.000 0.821 62 A HN 0.367 nan 8.150 nan 0.000 0.443 63 H N -0.380 118.705 119.070 0.023 0.000 2.389 63 H HA 0.024 4.580 4.556 0.000 0.000 0.299 63 H C 2.112 177.526 175.328 0.143 0.000 1.081 63 H CA 1.661 57.800 56.048 0.152 0.000 1.345 63 H CB -0.435 29.549 29.762 0.369 0.000 1.393 63 H HN 0.348 nan 8.280 nan 0.000 0.520 64 G N 0.502 109.359 108.800 0.096 0.000 2.440 64 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 64 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 64 G C 1.698 176.615 174.900 0.028 0.000 1.154 64 G CA 0.800 45.927 45.100 0.044 0.000 0.767 64 G HN 0.437 nan 8.290 nan 0.000 0.552 65 K N 0.546 120.962 120.400 0.026 0.000 2.057 65 K HA -0.098 4.222 4.320 0.000 0.000 0.207 65 K C 2.488 179.117 176.600 0.048 0.000 1.049 65 K CA 1.368 57.676 56.287 0.035 0.000 0.931 65 K CB -0.179 32.334 32.500 0.022 0.000 0.714 65 K HN 0.219 nan 8.250 nan 0.000 0.440 66 K N 0.203 120.606 120.400 0.005 0.000 2.057 66 K HA -0.114 4.206 4.320 0.000 0.000 0.207 66 K C 2.046 178.650 176.600 0.005 0.000 1.049 66 K CA 1.462 57.746 56.287 -0.004 0.000 0.931 66 K CB -0.099 32.379 32.500 -0.036 0.000 0.714 66 K HN -0.002 nan 8.250 nan 0.000 0.440 67 V N 1.442 121.326 119.914 -0.050 0.000 2.332 67 V HA -0.238 3.882 4.120 0.000 0.000 0.248 67 V C 2.163 178.419 176.094 0.271 0.000 1.055 67 V CA 1.537 63.878 62.300 0.069 0.000 1.038 67 V CB -0.325 31.543 31.823 0.074 0.000 0.651 67 V HN 0.205 nan 8.190 nan 0.000 0.450 68 L N 0.448 121.847 121.223 0.293 0.000 2.156 68 L HA -0.093 4.247 4.340 0.000 0.000 0.208 68 L C 2.762 179.928 176.870 0.494 0.000 1.095 68 L CA 2.229 57.347 54.840 0.464 0.000 0.770 68 L CB -0.899 41.373 42.059 0.355 0.000 0.914 68 L HN 0.621 nan 8.230 nan 0.000 0.439 69 T N -3.901 110.839 114.554 0.310 0.000 2.833 69 T HA -0.186 4.164 4.350 0.000 0.000 0.269 69 T C 1.994 176.806 174.700 0.186 0.000 1.054 69 T CA 1.344 63.605 62.100 0.268 0.000 1.135 69 T CB -0.711 68.248 68.868 0.151 0.000 0.869 69 T HN 0.425 nan 8.240 nan 0.000 0.466 70 S N 0.471 116.251 115.700 0.133 0.000 2.436 70 S HA 0.082 4.553 4.470 0.000 0.000 0.228 70 S C 1.667 176.304 174.600 0.063 0.000 1.014 70 S CA 0.043 58.251 58.200 0.012 0.000 0.950 70 S CB -0.920 62.264 63.200 -0.028 0.000 0.784 70 S HN 0.393 nan 8.310 nan 0.000 0.504 71 F N 2.827 122.852 119.950 0.124 0.000 2.234 71 F HA 0.208 4.735 4.527 0.000 0.000 0.299 71 F C 2.636 178.223 175.800 -0.355 0.000 1.087 71 F CA 0.700 58.699 58.000 -0.002 0.000 1.340 71 F CB -0.908 38.102 39.000 0.016 0.000 1.031 71 F HN 0.379 nan 8.300 nan 0.000 0.500 72 G N -0.619 108.085 108.800 -0.160 0.000 2.432 72 G HA2 -0.228 3.733 3.960 0.000 0.000 0.219 72 G HA3 -0.228 3.733 3.960 0.000 0.000 0.219 72 G C 1.335 176.126 174.900 -0.181 0.000 1.135 72 G CA 1.027 45.937 45.100 -0.316 0.000 0.767 72 G HN 0.211 nan 8.290 nan 0.000 0.550 73 D N 0.839 121.182 120.400 -0.094 0.000 2.178 73 D HA 0.033 4.673 4.640 0.000 0.000 0.202 73 D C 2.729 178.964 176.300 -0.108 0.000 0.974 73 D CA 1.012 54.936 54.000 -0.127 0.000 0.841 73 D CB -0.232 40.433 40.800 -0.226 0.000 0.953 73 D HN 0.320 nan 8.370 nan 0.000 0.478 74 A N 0.433 123.241 122.820 -0.021 0.000 1.929 74 A HA -0.083 4.237 4.320 0.000 0.000 0.216 74 A C 2.453 179.929 177.584 -0.181 0.000 1.176 74 A CA 0.812 52.873 52.037 0.039 0.000 0.628 74 A CB -0.574 18.507 19.000 0.135 0.000 0.816 74 A HN 0.128 nan 8.150 nan 0.000 0.444 75 V N 0.227 119.947 119.914 -0.324 0.000 2.407 75 V HA -0.254 3.867 4.120 0.000 0.000 0.248 75 V C 2.391 178.308 176.094 -0.295 0.000 1.055 75 V CA 2.327 64.363 62.300 -0.439 0.000 1.049 75 V CB -0.601 30.808 31.823 -0.690 0.000 0.662 75 V HN 0.530 nan 8.190 nan 0.000 0.455 76 K N 0.121 120.400 120.400 -0.202 0.000 2.228 76 K HA 0.021 4.341 4.320 0.000 0.000 0.202 76 K C 0.610 177.144 176.600 -0.109 0.000 1.051 76 K CA 0.732 56.947 56.287 -0.120 0.000 0.960 76 K CB -0.000 32.459 32.500 -0.068 0.000 0.743 76 K HN 0.441 nan 8.250 nan 0.000 0.458 77 N N 1.327 119.961 118.700 -0.110 0.000 2.699 77 N HA 0.117 4.858 4.740 0.000 0.000 0.317 77 N C 0.648 176.120 175.510 -0.062 0.000 1.661 77 N CA 0.032 53.041 53.050 -0.067 0.000 0.979 77 N CB 0.797 39.258 38.487 -0.043 0.000 1.329 77 N HN 0.056 nan 8.380 nan 0.000 0.497 78 L N -0.204 120.926 121.223 -0.154 0.000 2.127 78 L HA -0.136 4.205 4.340 0.000 0.000 0.211 78 L C 1.276 178.176 176.870 0.049 0.000 1.089 78 L CA 1.271 55.959 54.840 -0.254 0.000 0.757 78 L CB 0.050 41.722 42.059 -0.645 0.000 0.899 78 L HN 0.110 nan 8.230 nan 0.000 0.434 79 D N -1.057 119.401 120.400 0.097 0.000 2.350 79 D HA -0.024 4.616 4.640 0.000 0.000 0.213 79 D C 0.450 176.846 176.300 0.160 0.000 1.031 79 D CA 0.473 54.599 54.000 0.209 0.000 0.861 79 D CB 0.179 41.074 40.800 0.158 0.000 0.926 79 D HN 0.151 nan 8.370 nan 0.000 0.520 80 N N 0.594 119.361 118.700 0.112 0.000 2.679 80 N HA 0.205 4.946 4.740 0.000 0.000 0.302 80 N C 0.770 176.350 175.510 0.116 0.000 1.941 80 N CA -0.063 53.046 53.050 0.098 0.000 0.875 80 N CB 0.116 38.636 38.487 0.055 0.000 1.278 80 N HN -0.076 nan 8.380 nan 0.000 0.490 81 I N -0.020 120.650 120.570 0.167 0.000 2.406 81 I HA -0.141 4.030 4.170 0.000 0.000 0.249 81 I C 2.050 178.324 176.117 0.262 0.000 1.122 81 I CA 0.672 62.113 61.300 0.236 0.000 1.431 81 I CB 0.112 38.224 38.000 0.187 0.000 1.087 81 I HN 0.278 nan 8.210 nan 0.000 0.424 82 K N 0.816 121.326 120.400 0.182 0.000 2.044 82 K HA -0.172 4.148 4.320 0.000 0.000 0.210 82 K C 2.132 178.811 176.600 0.131 0.000 1.049 82 K CA 1.717 58.098 56.287 0.157 0.000 0.927 82 K CB -0.479 32.103 32.500 0.138 0.000 0.713 82 K HN 0.443 nan 8.250 nan 0.000 0.443 83 G N 0.042 108.901 108.800 0.098 0.000 2.403 83 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 83 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 83 G C 1.415 176.324 174.900 0.015 0.000 1.154 83 G CA 1.064 46.194 45.100 0.051 0.000 0.784 83 G HN 0.233 nan 8.290 nan 0.000 0.538 84 T N 0.675 115.234 114.554 0.008 0.000 2.867 84 T HA -0.029 4.322 4.350 0.000 0.000 0.268 84 T C 1.444 175.951 174.700 -0.322 0.000 1.057 84 T CA 0.701 62.702 62.100 -0.165 0.000 1.136 84 T CB -0.233 68.504 68.868 -0.218 0.000 0.874 84 T HN 0.260 nan 8.240 nan 0.000 0.466 85 F N 0.413 120.324 119.950 -0.065 0.000 2.639 85 F HA 0.543 5.070 4.527 0.000 0.000 0.302 85 F C 1.957 177.719 175.800 -0.063 0.000 1.097 85 F CA -0.684 57.261 58.000 -0.092 0.000 1.294 85 F CB -0.186 38.727 39.000 -0.145 0.000 1.027 85 F HN 0.075 nan 8.300 nan 0.000 0.550 86 A N -0.031 122.832 122.820 0.072 0.000 1.902 86 A HA -0.243 4.077 4.320 0.000 0.000 0.217 86 A C 2.201 179.802 177.584 0.028 0.000 1.181 86 A CA 1.834 53.900 52.037 0.048 0.000 0.623 86 A CB -0.575 18.442 19.000 0.029 0.000 0.818 86 A HN 0.442 nan 8.150 nan 0.000 0.443 87 Q N -0.496 119.306 119.800 0.003 0.000 2.079 87 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 87 Q C 1.943 177.963 176.000 0.032 0.000 0.974 87 Q CA 1.358 57.161 55.803 0.000 0.000 0.840 87 Q CB -0.213 28.512 28.738 -0.023 0.000 0.898 87 Q HN 0.665 nan 8.270 nan 0.000 0.430 88 L N 0.083 121.339 121.223 0.056 0.000 2.201 88 L HA -0.131 4.209 4.340 0.000 0.000 0.212 88 L C 2.607 179.611 176.870 0.223 0.000 1.105 88 L CA 0.896 55.832 54.840 0.159 0.000 0.775 88 L CB -0.379 41.776 42.059 0.161 0.000 0.913 88 L HN 0.250 nan 8.230 nan 0.000 0.440 89 S N -0.142 115.626 115.700 0.113 0.000 2.368 89 S HA -0.191 4.279 4.470 0.000 0.000 0.225 89 S C 1.840 176.472 174.600 0.053 0.000 1.030 89 S CA 1.349 59.609 58.200 0.101 0.000 0.999 89 S CB -0.047 63.199 63.200 0.077 0.000 0.844 89 S HN 0.449 nan 8.310 nan 0.000 0.459 90 E N 0.466 120.672 120.200 0.009 0.000 2.051 90 E HA -0.158 4.192 4.350 0.000 0.000 0.192 90 E C 2.146 178.709 176.600 -0.062 0.000 0.991 90 E CA 1.315 57.682 56.400 -0.055 0.000 0.799 90 E CB -0.372 29.305 29.700 -0.039 0.000 0.748 90 E HN 0.460 nan 8.360 nan 0.000 0.449 91 L N 1.162 122.381 121.223 -0.006 0.000 2.012 91 L HA -0.217 4.124 4.340 0.000 0.000 0.210 91 L C 2.241 179.048 176.870 -0.104 0.000 1.073 91 L CA 1.914 56.721 54.840 -0.056 0.000 0.748 91 L CB -0.446 41.588 42.059 -0.041 0.000 0.891 91 L HN 0.184 nan 8.230 nan 0.000 0.431 92 H N -2.018 117.052 119.070 -0.000 0.000 2.462 92 H HA -0.127 4.429 4.556 0.000 0.000 0.292 92 H C 2.298 177.641 175.328 0.023 0.000 1.049 92 H CA 1.387 57.490 56.048 0.092 0.000 1.334 92 H CB -0.125 29.826 29.762 0.315 0.000 1.404 92 H HN 0.574 nan 8.280 nan 0.000 0.544 93 C N 0.839 120.058 119.300 -0.134 0.000 2.631 93 C HA -0.056 4.404 4.460 0.000 0.000 0.283 93 C C 2.394 177.163 174.990 -0.368 0.000 1.295 93 C CA 0.664 59.350 59.018 -0.553 0.000 1.697 93 C CB -0.432 26.605 27.740 -1.172 0.000 2.128 93 C HN 0.461 nan 8.230 nan 0.000 0.503 94 D N 0.449 120.666 120.400 -0.306 0.000 2.123 94 D HA -0.081 4.559 4.640 0.000 0.000 0.200 94 D C 2.239 178.334 176.300 -0.342 0.000 0.976 94 D CA 1.310 55.162 54.000 -0.246 0.000 0.831 94 D CB -0.332 40.376 40.800 -0.153 0.000 0.974 94 D HN 0.600 nan 8.370 nan 0.000 0.469 95 K N -0.177 120.033 120.400 -0.317 0.000 2.128 95 K HA 0.172 4.492 4.320 0.000 0.000 0.202 95 K C 2.131 178.477 176.600 -0.423 0.000 1.050 95 K CA 0.299 56.416 56.287 -0.283 0.000 0.966 95 K CB 0.395 32.806 32.500 -0.149 0.000 0.759 95 K HN 0.055 nan 8.250 nan 0.000 0.454 96 L N -0.261 120.726 121.223 -0.395 0.000 2.515 96 L HA 0.113 4.453 4.340 0.000 0.000 0.223 96 L C -0.204 176.689 176.870 0.038 0.000 1.079 96 L CA 0.001 54.743 54.840 -0.163 0.000 0.857 96 L CB -0.152 41.803 42.059 -0.173 0.000 1.050 96 L HN 0.344 nan 8.230 nan 0.000 0.476 97 H N -0.961 118.190 119.070 0.134 0.000 2.770 97 H HA -0.103 4.454 4.556 0.000 0.000 0.309 97 H C -0.232 175.270 175.328 0.291 0.000 1.206 97 H CA 0.098 56.264 56.048 0.196 0.000 1.147 97 H CB -2.251 27.613 29.762 0.169 0.000 1.422 97 H HN 0.090 nan 8.280 nan 0.000 0.420 98 V N 1.392 121.422 119.914 0.194 0.000 2.406 98 V HA 0.050 4.170 4.120 0.000 0.000 0.272 98 V C 1.114 177.184 176.094 -0.041 0.000 1.043 98 V CA -0.417 61.834 62.300 -0.081 0.000 0.915 98 V CB 1.969 33.620 31.823 -0.286 0.000 0.988 98 V HN 0.303 nan 8.190 nan 0.000 0.466 99 D N 6.634 126.988 120.400 -0.078 0.000 2.425 99 D HA 0.095 4.735 4.640 0.000 0.000 0.247 99 D C -1.604 174.321 176.300 -0.625 0.000 1.147 99 D CA -1.329 52.535 54.000 -0.226 0.000 0.879 99 D CB 2.146 42.886 40.800 -0.101 0.000 1.179 99 D HN 0.252 nan 8.370 nan 0.000 0.456 100 P HA -0.147 nan 4.420 nan 0.000 0.221 100 P C 0.933 177.847 177.300 -0.644 0.000 1.145 100 P CA 0.825 63.259 63.100 -1.109 0.000 0.795 100 P CB 0.301 31.596 31.700 -0.675 0.000 0.775 101 E N 0.033 120.011 120.200 -0.370 0.000 2.209 101 E HA -0.189 4.161 4.350 0.000 0.000 0.196 101 E C 1.679 178.190 176.600 -0.148 0.000 0.993 101 E CA 1.280 57.570 56.400 -0.184 0.000 0.819 101 E CB -0.918 28.708 29.700 -0.123 0.000 0.745 101 E HN 0.191 nan 8.360 nan 0.000 0.477 102 N N -0.416 118.150 118.700 -0.223 0.000 2.309 102 N HA -0.117 4.623 4.740 0.000 0.000 0.182 102 N C 1.272 176.788 175.510 0.011 0.000 1.018 102 N CA 0.817 53.812 53.050 -0.092 0.000 0.876 102 N CB -0.225 38.224 38.487 -0.063 0.000 0.972 102 N HN 0.230 nan 8.380 nan 0.000 0.434 103 F N 1.826 121.763 119.950 -0.021 0.000 2.171 103 F HA -0.018 4.509 4.527 0.000 0.000 0.300 103 F C 2.399 178.213 175.800 0.023 0.000 1.090 103 F CA 0.599 58.588 58.000 -0.017 0.000 1.293 103 F CB -0.781 38.170 39.000 -0.082 0.000 1.013 103 F HN -0.049 nan 8.300 nan 0.000 0.486 104 R N 0.261 120.863 120.500 0.169 0.000 2.081 104 R HA -0.111 4.229 4.340 0.000 0.000 0.235 104 R C 2.242 178.597 176.300 0.092 0.000 1.131 104 R CA 1.297 57.464 56.100 0.112 0.000 0.960 104 R CB -0.730 29.603 30.300 0.055 0.000 0.856 104 R HN 0.291 nan 8.270 nan 0.000 0.436 105 L N 0.299 121.542 121.223 0.034 0.000 2.083 105 L HA -0.178 4.162 4.340 0.000 0.000 0.209 105 L C 2.339 179.283 176.870 0.123 0.000 1.083 105 L CA 0.637 55.467 54.840 -0.017 0.000 0.752 105 L CB -0.444 41.439 42.059 -0.293 0.000 0.899 105 L HN 0.181 nan 8.230 nan 0.000 0.433 106 L N 0.401 121.721 121.223 0.163 0.000 2.056 106 L HA -0.040 4.300 4.340 0.000 0.000 0.207 106 L C 2.397 179.377 176.870 0.184 0.000 1.078 106 L CA 2.029 56.992 54.840 0.204 0.000 0.749 106 L CB -1.194 41.023 42.059 0.262 0.000 0.901 106 L HN 0.131 nan 8.230 nan 0.000 0.433 107 G N -0.929 107.992 108.800 0.202 0.000 2.476 107 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 107 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 107 G C 1.299 176.276 174.900 0.129 0.000 1.164 107 G CA 0.961 46.168 45.100 0.177 0.000 0.768 107 G HN 0.416 nan 8.290 nan 0.000 0.560 108 D N 0.518 120.998 120.400 0.134 0.000 2.123 108 D HA -0.080 4.560 4.640 0.000 0.000 0.196 108 D C 2.535 178.899 176.300 0.108 0.000 0.992 108 D CA 0.523 54.599 54.000 0.128 0.000 0.833 108 D CB -0.244 40.641 40.800 0.142 0.000 0.954 108 D HN 0.371 nan 8.370 nan 0.000 0.455 109 I N 0.320 120.964 120.570 0.123 0.000 2.226 109 I HA -0.244 3.926 4.170 0.000 0.000 0.245 109 I C 2.336 178.461 176.117 0.012 0.000 1.100 109 I CA 0.478 61.829 61.300 0.085 0.000 1.374 109 I CB -0.092 37.982 38.000 0.123 0.000 1.057 109 I HN 0.020 nan 8.210 nan 0.000 0.413 110 L N 0.480 121.699 121.223 -0.007 0.000 2.046 110 L HA -0.164 4.176 4.340 0.000 0.000 0.208 110 L C 2.392 179.175 176.870 -0.145 0.000 1.077 110 L CA 1.746 56.525 54.840 -0.102 0.000 0.747 110 L CB -0.524 41.414 42.059 -0.202 0.000 0.896 110 L HN -0.029 nan 8.230 nan 0.000 0.432 111 V N -0.068 119.809 119.914 -0.062 0.000 2.332 111 V HA -0.333 3.787 4.120 0.000 0.000 0.248 111 V C 2.509 178.477 176.094 -0.210 0.000 1.055 111 V CA 2.305 64.573 62.300 -0.054 0.000 1.038 111 V CB -0.523 31.388 31.823 0.147 0.000 0.651 111 V HN 0.458 nan 8.190 nan 0.000 0.450 112 I N -0.734 119.772 120.570 -0.108 0.000 2.315 112 I HA -0.225 3.945 4.170 0.000 0.000 0.248 112 I C 2.223 178.242 176.117 -0.164 0.000 1.117 112 I CA 1.589 62.820 61.300 -0.116 0.000 1.404 112 I CB -0.276 37.701 38.000 -0.037 0.000 1.071 112 I HN 0.223 nan 8.210 nan 0.000 0.419 113 I N 0.361 120.849 120.570 -0.137 0.000 2.226 113 I HA -0.291 3.880 4.170 0.000 0.000 0.245 113 I C 2.373 178.424 176.117 -0.109 0.000 1.100 113 I CA 1.457 62.709 61.300 -0.080 0.000 1.374 113 I CB -0.246 37.712 38.000 -0.069 0.000 1.057 113 I HN 0.144 nan 8.210 nan 0.000 0.413 114 L N 0.071 121.104 121.223 -0.317 0.000 2.046 114 L HA -0.226 4.114 4.340 0.000 0.000 0.208 114 L C 2.791 179.334 176.870 -0.546 0.000 1.077 114 L CA 1.353 55.947 54.840 -0.410 0.000 0.747 114 L CB -0.824 40.771 42.059 -0.773 0.000 0.896 114 L HN 0.262 nan 8.230 nan 0.000 0.432 115 A N 0.102 122.386 122.820 -0.893 0.000 1.902 115 A HA -0.194 4.126 4.320 0.000 0.000 0.217 115 A C 2.535 180.007 177.584 -0.186 0.000 1.181 115 A CA 1.848 53.526 52.037 -0.598 0.000 0.623 115 A CB -0.739 18.039 19.000 -0.370 0.000 0.818 115 A HN 0.407 nan 8.150 nan 0.000 0.443 116 A N -1.181 121.541 122.820 -0.164 0.000 1.933 116 A HA -0.147 4.173 4.320 0.000 0.000 0.218 116 A C 1.960 179.413 177.584 -0.219 0.000 1.175 116 A CA 1.908 53.853 52.037 -0.154 0.000 0.628 116 A CB -0.777 18.127 19.000 -0.161 0.000 0.814 116 A HN 0.676 nan 8.150 nan 0.000 0.444 117 H N -2.932 115.998 119.070 -0.234 0.000 2.470 117 H HA 0.152 4.709 4.556 0.000 0.000 0.289 117 H C 1.049 176.058 175.328 -0.532 0.000 1.033 117 H CA 1.580 57.389 56.048 -0.399 0.000 1.331 117 H CB 0.036 29.481 29.762 -0.529 0.000 1.414 117 H HN 0.562 nan 8.280 nan 0.000 0.545 118 F N -1.391 118.548 119.950 -0.018 0.000 2.712 118 F HA 0.250 4.777 4.527 0.000 0.000 0.297 118 F C 1.998 177.826 175.800 0.047 0.000 1.114 118 F CA 0.493 58.509 58.000 0.026 0.000 1.305 118 F CB 0.252 39.296 39.000 0.074 0.000 1.086 118 F HN 0.263 nan 8.300 nan 0.000 0.599 119 G N 1.255 110.155 108.800 0.167 0.000 2.634 119 G HA2 -0.490 3.470 3.960 0.000 0.000 0.318 119 G HA3 -0.490 3.470 3.960 0.000 0.000 0.318 119 G C 1.363 176.368 174.900 0.175 0.000 1.207 119 G CA 0.846 46.019 45.100 0.122 0.000 0.987 119 G HN 0.299 nan 8.290 nan 0.000 0.547 120 K N 0.492 120.968 120.400 0.127 0.000 2.209 120 K HA -0.088 4.232 4.320 0.000 0.000 0.204 120 K C 1.899 178.577 176.600 0.130 0.000 1.048 120 K CA 1.716 58.069 56.287 0.112 0.000 0.940 120 K CB -0.229 32.316 32.500 0.074 0.000 0.729 120 K HN 0.474 nan 8.250 nan 0.000 0.451 121 D N -0.044 120.460 120.400 0.174 0.000 2.224 121 D HA -0.133 4.507 4.640 0.000 0.000 0.205 121 D C 0.211 176.612 176.300 0.168 0.000 0.965 121 D CA 0.622 54.722 54.000 0.167 0.000 0.852 121 D CB -0.045 40.886 40.800 0.220 0.000 0.947 121 D HN 0.115 nan 8.370 nan 0.000 0.494 122 F N 2.754 122.750 119.950 0.076 0.000 2.661 122 F HA 0.066 4.593 4.527 0.000 0.000 0.356 122 F C 0.895 176.723 175.800 0.047 0.000 1.244 122 F CA -0.550 57.472 58.000 0.038 0.000 1.290 122 F CB -0.529 38.502 39.000 0.053 0.000 1.677 122 F HN -0.271 nan 8.300 nan 0.000 0.649 123 T N 1.582 116.074 114.554 -0.104 0.000 2.813 123 T HA 0.173 4.523 4.350 0.000 0.000 0.297 123 T C -1.535 173.073 174.700 -0.153 0.000 1.036 123 T CA -1.412 60.642 62.100 -0.075 0.000 1.044 123 T CB 1.039 69.877 68.868 -0.050 0.000 0.993 123 T HN 0.165 nan 8.240 nan 0.000 0.535 124 P HA -0.087 nan 4.420 nan 0.000 0.216 124 P C 1.302 178.551 177.300 -0.085 0.000 1.153 124 P CA 1.100 64.167 63.100 -0.055 0.000 0.858 124 P CB 0.023 31.715 31.700 -0.013 0.000 0.789 125 E N -1.280 118.873 120.200 -0.078 0.000 2.077 125 E HA -0.161 4.190 4.350 0.000 0.000 0.193 125 E C 2.147 178.688 176.600 -0.098 0.000 0.989 125 E CA 0.922 57.283 56.400 -0.065 0.000 0.800 125 E CB -1.463 28.212 29.700 -0.042 0.000 0.746 125 E HN 0.224 nan 8.360 nan 0.000 0.452 126 C N 0.580 119.770 119.300 -0.183 0.000 2.429 126 C HA -0.135 4.325 4.460 0.000 0.000 0.277 126 C C 2.676 177.457 174.990 -0.348 0.000 1.262 126 C CA 1.301 60.169 59.018 -0.251 0.000 1.733 126 C CB -0.825 26.679 27.740 -0.394 0.000 2.010 126 C HN 0.499 nan 8.230 nan 0.000 0.483 127 Q N 0.305 119.752 119.800 -0.588 0.000 2.061 127 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 127 Q C 2.346 178.362 176.000 0.026 0.000 0.984 127 Q CA 2.123 57.748 55.803 -0.296 0.000 0.846 127 Q CB -0.340 28.346 28.738 -0.087 0.000 0.902 127 Q HN 0.747 nan 8.270 nan 0.000 0.421 128 A N 0.731 123.545 122.820 -0.010 0.000 1.908 128 A HA -0.178 4.142 4.320 0.000 0.000 0.218 128 A C 2.264 179.881 177.584 0.055 0.000 1.181 128 A CA 1.886 53.939 52.037 0.028 0.000 0.627 128 A CB -0.976 18.025 19.000 0.001 0.000 0.818 128 A HN 0.583 nan 8.150 nan 0.000 0.445 129 A N -1.689 121.156 122.820 0.042 0.000 1.873 129 A HA -0.125 4.195 4.320 0.000 0.000 0.215 129 A C 1.976 179.572 177.584 0.020 0.000 1.186 129 A CA 1.365 53.423 52.037 0.035 0.000 0.616 129 A CB -0.823 18.142 19.000 -0.057 0.000 0.823 129 A HN 0.733 nan 8.150 nan 0.000 0.442 130 W N 0.045 121.379 121.300 0.055 0.000 2.436 130 W HA -0.059 4.601 4.660 0.000 0.000 0.284 130 W C 2.647 179.241 176.519 0.125 0.000 1.225 130 W CA 1.092 58.501 57.345 0.107 0.000 1.271 130 W CB -0.004 29.573 29.460 0.195 0.000 1.114 130 W HN 0.345 nan 8.180 nan 0.000 0.559 131 Q N 0.524 120.514 119.800 0.317 0.000 2.079 131 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 131 Q C 2.016 178.107 176.000 0.151 0.000 0.974 131 Q CA 1.399 57.331 55.803 0.215 0.000 0.840 131 Q CB -0.589 28.246 28.738 0.162 0.000 0.898 131 Q HN 0.393 nan 8.270 nan 0.000 0.430 132 K N 0.626 121.098 120.400 0.120 0.000 2.057 132 K HA -0.178 4.142 4.320 0.000 0.000 0.207 132 K C 2.137 178.827 176.600 0.150 0.000 1.049 132 K CA 0.810 57.132 56.287 0.058 0.000 0.931 132 K CB -0.109 32.386 32.500 -0.008 0.000 0.714 132 K HN 0.050 nan 8.250 nan 0.000 0.440 133 L N 1.062 122.441 121.223 0.259 0.000 1.994 133 L HA -0.147 4.193 4.340 0.000 0.000 0.208 133 L C 2.210 179.199 176.870 0.199 0.000 1.071 133 L CA 1.796 56.777 54.840 0.235 0.000 0.745 133 L CB -0.600 41.405 42.059 -0.091 0.000 0.892 133 L HN 0.214 nan 8.230 nan 0.000 0.431 134 V N -2.427 117.631 119.914 0.240 0.000 2.626 134 V HA -0.187 3.933 4.120 0.000 0.000 0.252 134 V C 2.610 178.808 176.094 0.173 0.000 1.067 134 V CA 1.815 64.286 62.300 0.286 0.000 1.081 134 V CB -1.057 30.924 31.823 0.265 0.000 0.686 134 V HN 0.529 nan 8.190 nan 0.000 0.468 135 R N 0.049 120.622 120.500 0.123 0.000 2.062 135 R HA -0.022 4.319 4.340 0.000 0.000 0.229 135 R C 2.275 178.601 176.300 0.044 0.000 1.128 135 R CA 1.686 57.830 56.100 0.073 0.000 0.960 135 R CB -0.293 30.029 30.300 0.037 0.000 0.855 135 R HN 0.499 nan 8.270 nan 0.000 0.432 136 V N 0.319 120.246 119.914 0.021 0.000 2.407 136 V HA -0.210 3.911 4.120 0.000 0.000 0.248 136 V C 2.298 178.365 176.094 -0.045 0.000 1.055 136 V CA 1.457 63.754 62.300 -0.005 0.000 1.049 136 V CB -0.156 31.677 31.823 0.016 0.000 0.662 136 V HN 0.174 nan 8.190 nan 0.000 0.455 137 V N 0.268 120.105 119.914 -0.130 0.000 2.343 137 V HA -0.237 3.883 4.120 0.000 0.000 0.247 137 V C 2.686 178.522 176.094 -0.430 0.000 1.051 137 V CA 1.950 63.967 62.300 -0.472 0.000 1.036 137 V CB -1.069 30.426 31.823 -0.547 0.000 0.654 137 V HN 0.559 nan 8.190 nan 0.000 0.451 138 A N -0.716 122.008 122.820 -0.161 0.000 1.877 138 A HA -0.289 4.031 4.320 0.000 0.000 0.216 138 A C 2.271 179.852 177.584 -0.004 0.000 1.186 138 A CA 1.956 53.956 52.037 -0.062 0.000 0.620 138 A CB -0.918 18.152 19.000 0.116 0.000 0.822 138 A HN 0.696 nan 8.150 nan 0.000 0.443 139 H N 0.161 119.203 119.070 -0.046 0.000 2.352 139 H HA -0.104 4.453 4.556 0.000 0.000 0.299 139 H C 2.221 177.541 175.328 -0.014 0.000 1.097 139 H CA 1.826 57.870 56.048 -0.007 0.000 1.311 139 H CB -0.204 29.547 29.762 -0.018 0.000 1.377 139 H HN 0.399 nan 8.280 nan 0.000 0.504 140 A N 0.883 123.682 122.820 -0.035 0.000 1.972 140 A HA -0.073 4.247 4.320 0.000 0.000 0.219 140 A C 2.732 180.245 177.584 -0.119 0.000 1.169 140 A CA 1.098 53.096 52.037 -0.066 0.000 0.635 140 A CB -0.658 18.292 19.000 -0.084 0.000 0.810 140 A HN 0.434 nan 8.150 nan 0.000 0.446 141 L N -1.365 119.696 121.223 -0.270 0.000 2.341 141 L HA 0.017 4.357 4.340 0.000 0.000 0.214 141 L C 2.631 179.513 176.870 0.021 0.000 1.115 141 L CA 0.735 55.368 54.840 -0.345 0.000 0.820 141 L CB -0.119 41.306 42.059 -1.058 0.000 0.944 141 L HN 0.388 nan 8.230 nan 0.000 0.452 142 A N -0.755 122.126 122.820 0.101 0.000 2.218 142 A HA -0.036 4.284 4.320 0.000 0.000 0.209 142 A C 2.260 180.019 177.584 0.291 0.000 1.168 142 A CA 0.125 52.311 52.037 0.248 0.000 0.804 142 A CB -0.345 18.713 19.000 0.097 0.000 0.834 142 A HN 0.233 nan 8.150 nan 0.000 0.482 143 R N 0.410 120.970 120.500 0.100 0.000 2.091 143 R HA -0.119 4.221 4.340 0.000 0.000 0.238 143 R C 1.196 177.589 176.300 0.155 0.000 1.136 143 R CA 1.774 57.907 56.100 0.055 0.000 0.959 143 R CB -0.125 30.167 30.300 -0.014 0.000 0.856 143 R HN 0.406 nan 8.270 nan 0.000 0.437 144 K N -0.787 119.694 120.400 0.135 0.000 2.404 144 K HA -0.007 4.314 4.320 0.000 0.000 0.194 144 K C 0.893 177.463 176.600 -0.050 0.000 1.023 144 K CA 0.137 56.447 56.287 0.038 0.000 1.094 144 K CB 0.330 32.821 32.500 -0.015 0.000 0.841 144 K HN 0.273 nan 8.250 nan 0.000 0.523 145 Y N -0.358 119.873 120.300 -0.116 0.000 2.561 145 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 145 Y C 0.610 176.217 175.900 -0.487 0.000 1.141 145 Y CA 0.431 58.347 58.100 -0.307 0.000 1.303 145 Y CB 0.103 38.307 38.460 -0.427 0.000 1.015 145 Y HN 0.125 nan 8.280 nan 0.000 0.547 146 H N 0.000 119.153 119.070 0.138 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.095 56.048 0.078 0.000 1.023 146 H CB 0.000 29.799 29.762 0.061 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496