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 3gtj_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLXXXXXXX XXXSATRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 S N 0.374 116.082 115.700 0.014 0.000 2.929 2 S HA 0.853 5.323 4.470 0.000 0.000 0.311 2 S C -0.521 174.080 174.600 0.002 0.000 1.213 2 S CA -0.886 57.316 58.200 0.003 0.000 0.908 2 S CB 1.935 65.135 63.200 -0.001 0.000 1.287 2 S HN 0.564 nan 8.310 nan 0.000 0.594 3 N N -0.128 118.567 118.700 -0.007 0.000 5.244 3 N HA -0.127 4.613 4.740 0.000 0.000 0.373 3 N C -0.749 174.761 175.510 0.000 0.000 1.667 3 N CA 0.947 53.996 53.050 -0.001 0.000 2.596 3 N CB -0.920 37.572 38.487 0.010 0.000 0.527 3 N HN 0.746 nan 8.380 nan 0.000 0.673 4 T N 2.153 116.710 114.554 0.006 0.000 2.791 4 T HA 0.308 4.658 4.350 0.000 0.000 0.323 4 T C 1.537 176.259 174.700 0.036 0.000 1.082 4 T CA 0.454 62.561 62.100 0.011 0.000 1.084 4 T CB 0.342 69.216 68.868 0.010 0.000 0.992 4 T HN 0.430 nan 8.240 nan 0.000 0.547 5 L N -0.848 120.411 121.223 0.059 0.000 2.953 5 L HA 0.502 4.842 4.340 0.000 0.000 0.258 5 L C -0.270 176.713 176.870 0.187 0.000 1.100 5 L CA -0.067 54.833 54.840 0.100 0.000 0.971 5 L CB 0.649 42.766 42.059 0.096 0.000 1.474 5 L HN 0.600 nan 8.230 nan 0.000 0.540 6 F N 0.163 120.121 119.950 0.012 0.000 2.688 6 F HA 0.575 5.102 4.527 -0.000 0.000 0.308 6 F C -2.246 173.586 175.800 0.053 0.000 1.117 6 F CA -1.011 57.005 58.000 0.026 0.000 0.976 6 F CB 1.666 40.666 39.000 0.001 0.000 1.291 6 F HN -0.136 nan 8.300 nan 0.000 0.439 7 D N 3.079 122.805 120.400 -1.123 0.000 2.990 7 D HA 0.529 5.169 4.640 0.000 0.000 0.227 7 D C -2.078 173.707 176.300 -0.858 0.000 1.249 7 D CA 0.170 53.645 54.000 -0.873 0.000 0.891 7 D CB 2.048 42.673 40.800 -0.290 0.000 1.647 7 D HN 0.699 nan 8.370 nan 0.000 0.530 8 D N 1.266 121.368 120.400 -0.497 0.000 2.725 8 D HA 0.456 5.096 4.640 0.000 0.000 0.292 8 D C -1.320 174.972 176.300 -0.013 0.000 1.288 8 D CA -0.380 53.522 54.000 -0.163 0.000 0.784 8 D CB 1.524 42.293 40.800 -0.051 0.000 1.308 8 D HN 0.365 nan 8.370 nan 0.000 0.429 9 I N 1.777 122.267 120.570 -0.135 0.000 2.378 9 I HA 0.457 4.627 4.170 0.000 0.000 0.291 9 I C -0.734 175.270 176.117 -0.187 0.000 0.992 9 I CA -0.548 60.733 61.300 -0.032 0.000 1.154 9 I CB 1.002 38.988 38.000 -0.023 0.000 1.315 9 I HN 0.143 nan 8.210 nan 0.000 0.448 10 F N 3.367 123.352 119.950 0.059 0.000 2.538 10 F HA 0.514 5.041 4.527 0.000 0.000 0.325 10 F C 0.100 175.931 175.800 0.052 0.000 1.066 10 F CA -0.749 57.289 58.000 0.064 0.000 0.946 10 F CB 1.823 40.865 39.000 0.070 0.000 1.199 10 F HN 0.319 nan 8.300 nan 0.000 0.473 11 Q N 1.707 121.647 119.800 0.234 0.000 2.357 11 Q HA 0.518 4.858 4.340 0.000 0.000 0.266 11 Q C -1.528 174.554 176.000 0.137 0.000 1.021 11 Q CA -0.549 55.341 55.803 0.144 0.000 0.784 11 Q CB 1.542 30.333 28.738 0.088 0.000 1.243 11 Q HN 0.533 nan 8.270 nan 0.000 0.465 12 V N 3.896 123.877 119.914 0.112 0.000 2.557 12 V HA 0.036 4.156 4.120 0.000 0.000 0.301 12 V C 0.943 177.077 176.094 0.067 0.000 1.026 12 V CA 1.469 63.819 62.300 0.084 0.000 1.137 12 V CB 0.799 32.664 31.823 0.069 0.000 0.917 12 V HN 1.042 nan 8.190 nan 0.000 0.484 13 S N 2.664 118.401 115.700 0.062 0.000 2.628 13 S HA 0.277 4.747 4.470 0.000 0.000 0.246 13 S C 0.270 174.895 174.600 0.042 0.000 1.062 13 S CA -0.102 58.129 58.200 0.051 0.000 1.028 13 S CB 0.435 63.669 63.200 0.056 0.000 0.985 13 S HN 0.765 nan 8.310 nan 0.000 0.551 14 E N 0.503 120.728 120.200 0.042 0.000 2.367 14 E HA 0.351 4.701 4.350 0.000 0.000 0.292 14 E C -2.049 174.574 176.600 0.038 0.000 0.900 14 E CA -0.469 55.953 56.400 0.037 0.000 0.807 14 E CB 2.286 32.009 29.700 0.037 0.000 1.337 14 E HN 0.136 nan 8.360 nan 0.000 0.394 15 V N 4.531 124.466 119.914 0.035 0.000 2.270 15 V HA 0.317 4.437 4.120 0.000 0.000 0.263 15 V C -1.010 175.108 176.094 0.040 0.000 1.066 15 V CA -0.326 61.996 62.300 0.036 0.000 0.857 15 V CB 1.047 32.888 31.823 0.031 0.000 1.099 15 V HN 0.640 nan 8.190 nan 0.000 0.476 16 D N 8.565 128.994 120.400 0.048 0.000 2.359 16 D HA 0.454 5.094 4.640 0.000 0.000 0.230 16 D C -2.487 173.856 176.300 0.071 0.000 1.118 16 D CA -1.932 52.099 54.000 0.053 0.000 0.844 16 D CB 1.858 42.690 40.800 0.052 0.000 1.059 16 D HN 0.408 nan 8.370 nan 0.000 0.493 17 P HA 0.277 nan 4.420 nan 0.000 0.245 17 P C 0.176 177.517 177.300 0.069 0.000 1.740 17 P CA -0.647 62.506 63.100 0.088 0.000 1.125 17 P CB 0.788 32.528 31.700 0.066 0.000 1.747 18 G N 3.621 112.477 108.800 0.093 0.000 2.985 18 G HA2 0.046 4.006 3.960 0.000 0.000 0.282 18 G HA3 0.046 4.006 3.960 0.000 0.000 0.282 18 G C 0.473 175.280 174.900 -0.154 0.000 0.791 18 G CA -0.471 44.633 45.100 0.007 0.000 1.934 18 G HN 0.304 nan 8.290 nan 0.000 0.563 19 R N -0.431 119.985 120.500 -0.141 0.000 3.264 19 R HA -0.182 4.158 4.340 0.000 0.000 0.251 19 R C -0.985 175.078 176.300 -0.395 0.000 0.971 19 R CA 0.963 56.924 56.100 -0.231 0.000 0.658 19 R CB -2.217 27.927 30.300 -0.260 0.000 1.095 19 R HN 0.706 nan 8.270 nan 0.000 0.443 20 Y N -1.705 118.602 120.300 0.011 0.000 2.638 20 Y HA 0.368 4.918 4.550 -0.000 0.000 0.339 20 Y C 1.341 177.248 175.900 0.011 0.000 1.084 20 Y CA -1.041 57.066 58.100 0.012 0.000 1.068 20 Y CB 1.578 40.048 38.460 0.016 0.000 1.294 20 Y HN -0.147 nan 8.280 nan 0.000 0.480 21 N N -0.411 118.422 118.700 0.223 0.000 2.430 21 N HA 0.062 4.802 4.740 0.000 0.000 0.235 21 N C 0.427 175.982 175.510 0.074 0.000 1.108 21 N CA 0.373 53.491 53.050 0.112 0.000 0.834 21 N CB 0.444 38.977 38.487 0.076 0.000 1.430 21 N HN 0.521 nan 8.380 nan 0.000 0.463 22 K N 0.876 121.308 120.400 0.054 0.000 2.458 22 K HA 0.252 4.572 4.320 0.000 0.000 0.194 22 K C -0.255 176.325 176.600 -0.032 0.000 1.024 22 K CA 0.145 56.434 56.287 0.004 0.000 1.108 22 K CB 1.288 33.782 32.500 -0.010 0.000 0.846 22 K HN -0.116 nan 8.250 nan 0.000 0.518 23 V N -0.006 119.886 119.914 -0.036 0.000 3.147 23 V HA 0.285 4.405 4.120 0.000 0.000 0.306 23 V C -1.360 174.748 176.094 0.022 0.000 1.209 23 V CA -0.849 61.410 62.300 -0.069 0.000 1.023 23 V CB 2.541 34.202 31.823 -0.270 0.000 1.059 23 V HN 0.126 nan 8.190 nan 0.000 0.435 24 C N 2.643 121.963 119.300 0.034 0.000 2.888 24 C HA 0.639 5.099 4.460 0.000 0.000 0.308 24 C C -0.272 174.754 174.990 0.059 0.000 1.213 24 C CA -0.908 58.150 59.018 0.066 0.000 1.461 24 C CB 2.046 29.822 27.740 0.061 0.000 1.934 24 C HN 0.946 nan 8.230 nan 0.000 0.474 25 R N 2.133 122.677 120.500 0.074 0.000 2.229 25 R HA 0.700 5.040 4.340 0.000 0.000 0.328 25 R C -0.974 175.355 176.300 0.049 0.000 1.009 25 R CA -0.327 55.810 56.100 0.063 0.000 0.864 25 R CB 0.632 30.979 30.300 0.078 0.000 1.085 25 R HN 0.661 nan 8.270 nan 0.000 0.453 26 I N 2.977 123.566 120.570 0.032 0.000 2.354 26 I HA 0.295 4.465 4.170 0.000 0.000 0.292 26 I C -1.005 175.125 176.117 0.023 0.000 0.989 26 I CA -0.638 60.677 61.300 0.025 0.000 1.188 26 I CB 1.716 39.723 38.000 0.012 0.000 1.342 26 I HN 0.620 nan 8.210 nan 0.000 0.457 27 E N 6.118 126.339 120.200 0.034 0.000 2.073 27 E HA 0.763 5.113 4.350 0.000 0.000 0.269 27 E C -1.379 175.255 176.600 0.056 0.000 0.917 27 E CA -0.383 56.042 56.400 0.041 0.000 0.757 27 E CB 0.955 30.682 29.700 0.045 0.000 1.111 27 E HN 0.702 nan 8.360 nan 0.000 0.410 28 A N 2.825 125.685 122.820 0.067 0.000 2.386 28 A HA 0.902 5.222 4.320 0.000 0.000 0.311 28 A C -0.785 176.938 177.584 0.232 0.000 1.068 28 A CA -0.209 51.905 52.037 0.129 0.000 0.743 28 A CB 1.579 20.652 19.000 0.120 0.000 1.258 28 A HN 0.654 nan 8.150 nan 0.000 0.429 29 A N 0.487 123.463 122.820 0.259 0.000 2.373 29 A HA 0.921 5.241 4.320 0.000 0.000 0.291 29 A C 0.402 178.106 177.584 0.200 0.000 1.171 29 A CA 0.091 52.281 52.037 0.255 0.000 0.922 29 A CB 0.833 19.909 19.000 0.126 0.000 1.400 29 A HN 1.861 nan 8.150 nan 0.000 0.474 30 S N -1.349 114.357 115.700 0.009 0.000 2.681 30 S HA 0.674 5.144 4.470 0.000 0.000 0.299 30 S C -0.430 174.090 174.600 -0.134 0.000 1.113 30 S CA -0.225 57.829 58.200 -0.243 0.000 1.013 30 S CB 1.288 64.339 63.200 -0.249 0.000 1.076 30 S HN 0.724 nan 8.310 nan 0.000 0.534 31 T N 2.671 117.123 114.554 -0.170 0.000 2.770 31 T HA 0.496 4.846 4.350 0.000 0.000 0.283 31 T C 0.330 174.983 174.700 -0.079 0.000 0.988 31 T CA 0.106 62.150 62.100 -0.092 0.000 0.957 31 T CB 0.964 69.785 68.868 -0.079 0.000 0.930 31 T HN 0.920 nan 8.240 nan 0.000 0.443 32 T N 1.959 116.481 114.554 -0.053 0.000 8.985 32 T HA -0.217 4.133 4.350 0.000 0.000 0.339 32 T C 1.175 175.845 174.700 -0.050 0.000 1.929 32 T CA 1.244 63.316 62.100 -0.047 0.000 2.929 32 T CB -0.875 67.962 68.868 -0.051 0.000 2.454 32 T HN 0.704 nan 8.240 nan 0.000 1.140 33 Q N 1.221 120.990 119.800 -0.050 0.000 2.280 33 Q HA 0.172 4.512 4.340 0.000 0.000 0.202 33 Q C 0.895 176.896 176.000 0.002 0.000 0.903 33 Q CA 0.445 56.231 55.803 -0.028 0.000 0.948 33 Q CB 0.155 28.897 28.738 0.007 0.000 1.058 33 Q HN 0.611 nan 8.270 nan 0.000 0.493 34 D N 1.951 122.347 120.400 -0.006 0.000 4.187 34 D HA -0.299 4.341 4.640 0.000 0.000 0.202 34 D C 0.517 176.832 176.300 0.024 0.000 0.687 34 D CA 2.179 56.183 54.000 0.007 0.000 1.000 34 D CB -1.024 39.779 40.800 0.005 0.000 0.446 34 D HN 0.533 nan 8.370 nan 0.000 0.398 35 Q N 0.916 120.736 119.800 0.032 0.000 2.465 35 Q HA 0.380 4.720 4.340 0.000 0.000 0.237 35 Q C -0.388 175.648 176.000 0.059 0.000 1.288 35 Q CA -0.124 55.704 55.803 0.041 0.000 0.888 35 Q CB 0.181 28.939 28.738 0.035 0.000 1.570 35 Q HN 0.476 nan 8.270 nan 0.000 0.532 36 C N 4.161 123.501 119.300 0.067 0.000 3.008 36 C HA 0.442 4.902 4.460 0.000 0.000 0.405 36 C C -1.349 173.723 174.990 0.137 0.000 1.046 36 C CA -0.594 58.482 59.018 0.097 0.000 1.249 36 C CB 0.859 28.668 27.740 0.114 0.000 1.656 36 C HN 1.032 nan 8.230 nan 0.000 0.517 37 K N 4.156 124.637 120.400 0.134 0.000 2.340 37 K HA 0.919 5.239 4.320 0.000 0.000 0.244 37 K C -1.724 174.956 176.600 0.134 0.000 0.973 37 K CA -0.866 55.514 56.287 0.155 0.000 0.828 37 K CB 2.266 34.821 32.500 0.091 0.000 1.226 37 K HN 0.509 nan 8.250 nan 0.000 0.437 38 L N 0.665 121.953 121.223 0.108 0.000 2.438 38 L HA 0.431 4.771 4.340 0.000 0.000 0.270 38 L C -1.608 175.242 176.870 -0.033 0.000 0.972 38 L CA 0.127 54.950 54.840 -0.027 0.000 0.831 38 L CB 2.542 44.447 42.059 -0.257 0.000 1.273 38 L HN 0.824 nan 8.230 nan 0.000 0.405 39 T N 6.113 120.650 114.554 -0.028 0.000 2.842 39 T HA 0.630 4.980 4.350 0.000 0.000 0.308 39 T C -0.921 173.786 174.700 0.011 0.000 1.041 39 T CA -0.209 61.895 62.100 0.006 0.000 0.964 39 T CB 0.784 69.676 68.868 0.039 0.000 0.972 39 T HN 0.461 nan 8.240 nan 0.000 0.460 40 L N 2.531 123.749 121.223 -0.008 0.000 2.354 40 L HA 0.714 5.054 4.340 0.000 0.000 0.264 40 L C -1.331 175.543 176.870 0.007 0.000 1.008 40 L CA -0.604 54.231 54.840 -0.008 0.000 0.819 40 L CB 2.075 44.074 42.059 -0.099 0.000 1.339 40 L HN 0.336 nan 8.230 nan 0.000 0.420 41 D N 4.106 124.519 120.400 0.023 0.000 2.280 41 D HA 0.461 5.101 4.640 0.000 0.000 0.236 41 D C -0.678 175.615 176.300 -0.011 0.000 1.082 41 D CA 0.132 54.144 54.000 0.021 0.000 0.834 41 D CB 1.594 42.423 40.800 0.049 0.000 1.100 41 D HN 0.227 nan 8.370 nan 0.000 0.486 42 I N 2.473 123.053 120.570 0.017 0.000 2.447 42 I HA 0.112 4.282 4.170 0.000 0.000 0.287 42 I C 0.260 176.455 176.117 0.130 0.000 1.023 42 I CA -0.758 60.590 61.300 0.080 0.000 1.083 42 I CB 1.483 39.524 38.000 0.068 0.000 1.245 42 I HN 0.192 nan 8.210 nan 0.000 0.434 43 N N 6.324 125.131 118.700 0.178 0.000 2.406 43 N HA 0.019 4.759 4.740 0.000 0.000 0.274 43 N C 0.682 176.267 175.510 0.125 0.000 1.249 43 N CA 0.301 53.408 53.050 0.095 0.000 0.951 43 N CB 1.066 39.574 38.487 0.035 0.000 1.241 43 N HN 0.402 nan 8.380 nan 0.000 0.485 44 V N 3.429 123.393 119.914 0.084 0.000 3.041 44 V HA -0.085 4.035 4.120 0.000 0.000 0.260 44 V C 2.191 178.303 176.094 0.030 0.000 1.105 44 V CA 0.987 63.329 62.300 0.069 0.000 1.125 44 V CB -0.571 31.277 31.823 0.042 0.000 0.730 44 V HN 0.710 nan 8.190 nan 0.000 0.479 45 E N 0.059 120.272 120.200 0.021 0.000 2.209 45 E HA -0.209 4.141 4.350 0.000 0.000 0.196 45 E C 1.954 178.552 176.600 -0.002 0.000 0.993 45 E CA 1.313 57.716 56.400 0.004 0.000 0.819 45 E CB 0.096 29.796 29.700 -0.001 0.000 0.745 45 E HN 0.591 nan 8.360 nan 0.000 0.477 46 L N -1.164 120.060 121.223 0.002 0.000 2.356 46 L HA 0.140 4.480 4.340 0.000 0.000 0.193 46 L C 0.749 177.660 176.870 0.069 0.000 1.087 46 L CA -0.034 54.802 54.840 -0.007 0.000 0.817 46 L CB 0.215 42.221 42.059 -0.087 0.000 1.035 46 L HN 0.014 nan 8.230 nan 0.000 0.482 47 F N 2.860 122.780 119.950 -0.050 0.000 2.307 47 F HA 0.455 4.982 4.527 -0.000 0.000 0.369 47 F C -2.461 173.399 175.800 0.100 0.000 1.076 47 F CA -3.110 54.925 58.000 0.059 0.000 1.149 47 F CB 0.593 39.720 39.000 0.212 0.000 1.410 47 F HN -0.219 nan 8.300 nan 0.000 0.481 48 P HA 0.172 nan 4.420 nan 0.000 0.271 48 P C -1.123 175.941 177.300 -0.392 0.000 1.216 48 P CA -0.056 62.888 63.100 -0.260 0.000 0.771 48 P CB 1.326 32.909 31.700 -0.194 0.000 0.864 49 V N 2.960 122.774 119.914 -0.166 0.000 2.380 49 V HA 0.549 4.669 4.120 0.000 0.000 0.286 49 V C 0.381 176.446 176.094 -0.048 0.000 1.015 49 V CA -0.820 61.421 62.300 -0.098 0.000 0.834 49 V CB 1.046 32.882 31.823 0.023 0.000 1.009 49 V HN 0.662 nan 8.190 nan 0.000 0.428 50 A N 3.901 126.689 122.820 -0.053 0.000 2.304 50 A HA 0.888 5.208 4.320 0.000 0.000 0.271 50 A C 0.683 178.268 177.584 0.002 0.000 1.091 50 A CA 0.163 52.187 52.037 -0.022 0.000 0.812 50 A CB 0.780 19.764 19.000 -0.027 0.000 1.056 50 A HN 1.277 nan 8.150 nan 0.000 0.489 51 A N 0.017 122.844 122.820 0.010 0.000 2.366 51 A HA 0.482 4.802 4.320 0.000 0.000 0.249 51 A C 0.670 178.267 177.584 0.023 0.000 1.084 51 A CA 0.510 52.560 52.037 0.021 0.000 0.794 51 A CB -0.150 18.863 19.000 0.022 0.000 1.034 51 A HN 1.401 nan 8.150 nan 0.000 0.491 52 Q N -0.239 119.580 119.800 0.031 0.000 2.457 52 Q HA -0.176 4.164 4.340 0.000 0.000 0.333 52 Q C -1.090 174.931 176.000 0.036 0.000 1.448 52 Q CA 0.875 56.698 55.803 0.033 0.000 0.891 52 Q CB -1.029 27.724 28.738 0.025 0.000 1.142 52 Q HN 0.884 nan 8.270 nan 0.000 0.375 53 D N -0.465 119.965 120.400 0.049 0.000 2.689 53 D HA 0.670 5.310 4.640 0.000 0.000 0.255 53 D C -0.577 175.770 176.300 0.079 0.000 1.113 53 D CA 0.203 54.239 54.000 0.059 0.000 1.115 53 D CB 1.535 42.372 40.800 0.062 0.000 1.334 53 D HN 0.280 nan 8.370 nan 0.000 0.621 54 S N -0.122 115.635 115.700 0.095 0.000 2.614 54 S HA 0.681 5.151 4.470 0.000 0.000 0.275 54 S C -1.301 173.382 174.600 0.139 0.000 1.161 54 S CA -0.905 57.362 58.200 0.112 0.000 0.969 54 S CB 0.284 63.534 63.200 0.083 0.000 1.059 54 S HN 0.320 nan 8.310 nan 0.000 0.482 55 L N 2.375 123.699 121.223 0.169 0.000 2.365 55 L HA 0.599 4.939 4.340 0.000 0.000 0.273 55 L C -0.291 176.690 176.870 0.186 0.000 1.000 55 L CA -0.924 54.016 54.840 0.166 0.000 0.819 55 L CB 2.182 44.319 42.059 0.129 0.000 1.284 55 L HN 0.643 nan 8.230 nan 0.000 0.418 56 T N 2.129 116.779 114.554 0.160 0.000 2.729 56 T HA 0.385 4.735 4.350 0.000 0.000 0.296 56 T C 0.019 174.807 174.700 0.146 0.000 0.928 56 T CA -0.342 61.863 62.100 0.175 0.000 1.045 56 T CB 1.241 70.216 68.868 0.178 0.000 0.902 56 T HN 0.232 nan 8.240 nan 0.000 0.500 57 V N 4.391 124.385 119.914 0.134 0.000 2.384 57 V HA 0.513 4.633 4.120 0.000 0.000 0.287 57 V C 0.201 176.248 176.094 -0.078 0.000 1.020 57 V CA -0.553 61.751 62.300 0.006 0.000 0.850 57 V CB 1.845 33.660 31.823 -0.013 0.000 0.987 57 V HN 0.974 nan 8.190 nan 0.000 0.436 58 T N 5.645 120.089 114.554 -0.183 0.000 2.861 58 T HA 0.538 4.888 4.350 0.000 0.000 0.287 58 T C 0.620 175.249 174.700 -0.118 0.000 1.003 58 T CA -0.408 61.569 62.100 -0.206 0.000 0.977 58 T CB 1.897 70.577 68.868 -0.312 0.000 0.996 58 T HN 0.263 nan 8.240 nan 0.000 0.448 59 I N 1.332 121.907 120.570 0.008 0.000 2.956 59 I HA 0.352 4.522 4.170 0.000 0.000 0.233 59 I C 1.630 177.753 176.117 0.011 0.000 1.054 59 I CA 0.713 62.036 61.300 0.038 0.000 1.456 59 I CB -1.452 36.620 38.000 0.119 0.000 1.297 59 I HN 0.883 nan 8.210 nan 0.000 0.448 60 A N 1.127 123.963 122.820 0.026 0.000 6.759 60 A HA -0.183 4.137 4.320 0.000 0.000 0.308 60 A C 0.642 178.232 177.584 0.010 0.000 2.086 60 A CA 1.107 53.145 52.037 0.002 0.000 1.123 60 A CB -1.459 17.512 19.000 -0.048 0.000 1.078 60 A HN 0.868 nan 8.150 nan 0.000 0.457 61 S N -1.413 114.262 115.700 -0.042 0.000 3.041 61 S HA 0.509 4.979 4.470 0.000 0.000 0.250 61 S C 0.036 174.505 174.600 -0.218 0.000 0.898 61 S CA 0.825 58.984 58.200 -0.068 0.000 1.100 61 S CB -0.418 62.838 63.200 0.094 0.000 1.149 61 S HN 2.352 nan 8.310 nan 0.000 0.540 62 S N 1.883 117.411 115.700 -0.287 0.000 2.603 62 S HA 0.686 5.156 4.470 0.000 0.000 0.268 62 S C 0.597 175.056 174.600 -0.235 0.000 1.317 62 S CA -0.511 57.575 58.200 -0.190 0.000 1.012 62 S CB -0.107 63.023 63.200 -0.116 0.000 0.926 62 S HN 0.714 nan 8.310 nan 0.000 0.539 75 A N 0.974 123.829 122.820 0.059 0.000 5.023 75 A HA -0.248 4.072 4.320 0.000 0.000 0.346 75 A C 0.751 178.387 177.584 0.085 0.000 1.724 75 A CA 2.231 54.313 52.037 0.076 0.000 0.700 75 A CB -2.322 16.719 19.000 0.069 0.000 1.464 75 A HN 1.190 nan 8.150 nan 0.000 0.404 76 T N 1.678 116.274 114.554 0.069 0.000 2.767 76 T HA 0.575 4.925 4.350 0.000 0.000 0.288 76 T C 0.443 175.177 174.700 0.056 0.000 0.963 76 T CA -0.099 62.037 62.100 0.060 0.000 1.019 76 T CB 0.821 69.705 68.868 0.027 0.000 0.923 76 T HN 0.491 nan 8.240 nan 0.000 0.468 77 R N 2.584 123.123 120.500 0.065 0.000 3.752 77 R HA 0.274 4.614 4.340 0.000 0.000 0.291 77 R C 0.315 176.645 176.300 0.051 0.000 1.433 77 R CA -0.370 55.761 56.100 0.050 0.000 1.518 77 R CB 0.086 30.413 30.300 0.044 0.000 1.413 77 R HN 0.884 nan 8.270 nan 0.000 0.676 78 S N 0.119 115.855 115.700 0.060 0.000 3.552 78 S HA -0.229 4.241 4.470 0.000 0.000 0.351 78 S C -0.028 174.636 174.600 0.107 0.000 0.819 78 S CA -0.141 58.105 58.200 0.076 0.000 1.345 78 S CB -0.885 62.341 63.200 0.044 0.000 1.425 78 S HN 0.602 nan 8.310 nan 0.000 0.546 79 W N 5.251 126.530 121.300 -0.035 0.000 2.550 79 W HA 0.122 4.782 4.660 -0.000 0.000 0.339 79 W C 0.736 177.245 176.519 -0.017 0.000 1.174 79 W CA 0.234 57.561 57.345 -0.031 0.000 1.243 79 W CB 0.207 29.635 29.460 -0.054 0.000 1.172 79 W HN 0.731 nan 8.180 nan 0.000 0.566 80 R N 7.765 127.902 120.500 -0.605 0.000 2.294 80 R HA 0.281 4.621 4.340 0.000 0.000 0.319 80 R C -1.767 173.905 176.300 -1.046 0.000 0.984 80 R CA -1.712 54.023 56.100 -0.608 0.000 0.861 80 R CB 0.495 30.601 30.300 -0.324 0.000 1.104 80 R HN 0.262 nan 8.270 nan 0.000 0.451 81 P HA -0.170 nan 4.420 nan 0.000 0.271 81 P C -1.942 175.036 177.300 -0.536 0.000 1.179 81 P CA -0.505 62.143 63.100 -0.753 0.000 0.766 81 P CB 0.129 31.634 31.700 -0.324 0.000 0.789 82 P HA -0.201 nan 4.420 nan 0.000 0.205 82 P C 0.474 177.720 177.300 -0.091 0.000 1.193 82 P CA 0.927 63.968 63.100 -0.098 0.000 0.929 82 P CB -0.234 31.492 31.700 0.043 0.000 0.772 83 Q N -2.203 117.563 119.800 -0.057 0.000 2.461 83 Q HA -0.285 4.055 4.340 0.000 0.000 0.273 83 Q C 0.662 176.647 176.000 -0.025 0.000 1.163 83 Q CA 0.219 55.995 55.803 -0.043 0.000 0.929 83 Q CB -1.439 27.260 28.738 -0.065 0.000 1.334 83 Q HN 0.306 nan 8.270 nan 0.000 0.499 84 A N -1.045 121.773 122.820 -0.004 0.000 2.248 84 A HA 0.104 4.424 4.320 0.000 0.000 0.210 84 A C 1.757 179.346 177.584 0.008 0.000 1.174 84 A CA 1.154 53.197 52.037 0.010 0.000 0.750 84 A CB -0.325 18.695 19.000 0.034 0.000 0.780 84 A HN 0.684 nan 8.150 nan 0.000 0.478 85 G N -0.445 108.356 108.800 0.003 0.000 2.422 85 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 85 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 85 G C 1.033 175.932 174.900 -0.001 0.000 1.140 85 G CA 1.168 46.269 45.100 0.002 0.000 0.775 85 G HN 0.477 nan 8.290 nan 0.000 0.545 86 D N -1.072 119.324 120.400 -0.006 0.000 2.422 86 D HA 0.108 4.748 4.640 0.000 0.000 0.218 86 D C 1.136 177.432 176.300 -0.007 0.000 1.047 86 D CA -0.044 53.952 54.000 -0.008 0.000 0.885 86 D CB 0.552 41.345 40.800 -0.012 0.000 1.035 86 D HN 0.141 nan 8.370 nan 0.000 0.502 87 R N 1.472 121.967 120.500 -0.008 0.000 2.229 87 R HA 0.271 4.611 4.340 0.000 0.000 0.328 87 R C -0.260 176.042 176.300 0.003 0.000 1.009 87 R CA -0.290 55.806 56.100 -0.006 0.000 0.864 87 R CB 0.761 31.052 30.300 -0.015 0.000 1.085 87 R HN -0.091 nan 8.270 nan 0.000 0.453 88 S N 5.233 120.936 115.700 0.005 0.000 2.544 88 S HA 0.065 4.535 4.470 0.000 0.000 0.290 88 S C 0.559 175.170 174.600 0.019 0.000 1.276 88 S CA -0.795 57.412 58.200 0.011 0.000 1.075 88 S CB 0.020 63.225 63.200 0.008 0.000 0.849 88 S HN 0.443 nan 8.310 nan 0.000 0.494 89 L N 1.213 122.452 121.223 0.027 0.000 2.543 89 L HA 0.814 5.154 4.340 0.000 0.000 0.231 89 L C 1.002 177.895 176.870 0.039 0.000 1.194 89 L CA -0.231 54.634 54.840 0.042 0.000 0.823 89 L CB -0.524 41.568 42.059 0.056 0.000 1.374 89 L HN 0.650 nan 8.230 nan 0.000 0.507 90 A N -1.000 121.849 122.820 0.049 0.000 2.508 90 A HA 0.319 4.639 4.320 0.000 0.000 0.257 90 A C -0.274 177.358 177.584 0.079 0.000 1.226 90 A CA 0.164 52.222 52.037 0.034 0.000 0.947 90 A CB -0.710 18.279 19.000 -0.019 0.000 1.079 90 A HN 0.827 nan 8.150 nan 0.000 0.531 91 D N -0.765 119.701 120.400 0.111 0.000 2.855 91 D HA 0.320 4.960 4.640 0.000 0.000 0.241 91 D C -1.657 174.729 176.300 0.142 0.000 1.277 91 D CA -0.306 53.810 54.000 0.194 0.000 0.918 91 D CB 1.217 42.129 40.800 0.187 0.000 1.462 91 D HN -0.134 nan 8.370 nan 0.000 0.559 92 D N 1.472 121.940 120.400 0.113 0.000 2.525 92 D HA 0.137 4.777 4.640 0.000 0.000 0.229 92 D C -0.740 175.448 176.300 -0.186 0.000 1.202 92 D CA -0.014 53.944 54.000 -0.070 0.000 0.828 92 D CB -0.084 40.617 40.800 -0.165 0.000 1.008 92 D HN 0.356 nan 8.370 nan 0.000 0.493 93 Y N 0.209 120.506 120.300 -0.005 0.000 2.446 93 Y HA 0.209 4.759 4.550 -0.000 0.000 0.338 93 Y C 1.264 177.143 175.900 -0.035 0.000 1.055 93 Y CA -1.020 57.065 58.100 -0.025 0.000 1.101 93 Y CB 1.387 39.825 38.460 -0.037 0.000 1.221 93 Y HN -0.261 nan 8.280 nan 0.000 0.460 94 D N 0.240 120.685 120.400 0.075 0.000 2.264 94 D HA -0.147 4.493 4.640 0.000 0.000 0.208 94 D C -0.595 175.661 176.300 -0.073 0.000 0.966 94 D CA 1.639 55.635 54.000 -0.007 0.000 0.864 94 D CB 0.076 40.863 40.800 -0.022 0.000 0.933 94 D HN 0.521 nan 8.370 nan 0.000 0.499 95 Y N 0.037 120.179 120.300 -0.264 0.000 2.298 95 Y HA 0.386 4.936 4.550 0.000 0.000 0.322 95 Y C -1.615 174.151 175.900 -0.223 0.000 1.138 95 Y CA -0.812 57.095 58.100 -0.321 0.000 1.127 95 Y CB 1.123 39.179 38.460 -0.674 0.000 1.178 95 Y HN -0.382 nan 8.280 nan 0.000 0.428 96 V N 6.734 126.806 119.914 0.263 0.000 2.864 96 V HA 0.615 4.735 4.120 0.000 0.000 0.314 96 V C -0.420 175.745 176.094 0.119 0.000 1.073 96 V CA -0.753 61.633 62.300 0.143 0.000 0.956 96 V CB 2.213 34.104 31.823 0.113 0.000 1.023 96 V HN 0.833 nan 8.190 nan 0.000 0.435 97 M N 2.562 122.157 119.600 -0.009 0.000 2.470 97 M HA 0.465 4.945 4.480 0.000 0.000 0.285 97 M C -1.919 174.411 176.300 0.049 0.000 1.213 97 M CA -0.483 54.776 55.300 -0.068 0.000 0.901 97 M CB 3.043 35.397 32.600 -0.409 0.000 1.718 97 M HN 0.759 nan 8.290 nan 0.000 0.469 98 Y N 0.275 120.562 120.300 -0.023 0.000 2.387 98 Y HA 0.801 5.351 4.550 0.000 0.000 0.336 98 Y C -0.096 175.910 175.900 0.178 0.000 1.067 98 Y CA 0.154 58.161 58.100 -0.154 0.000 1.114 98 Y CB 1.711 39.917 38.460 -0.422 0.000 1.208 98 Y HN 0.725 nan 8.280 nan 0.000 0.458 99 G N 1.814 110.357 108.800 -0.427 0.000 2.870 99 G HA2 0.595 4.555 3.960 0.000 0.000 0.299 99 G HA3 0.595 4.555 3.960 0.000 0.000 0.299 99 G C -1.590 173.056 174.900 -0.423 0.000 1.324 99 G CA -0.932 43.856 45.100 -0.520 0.000 0.808 99 G HN 0.550 nan 8.290 nan 0.000 0.535 100 T N -0.340 114.072 114.554 -0.237 0.000 2.903 100 T HA 0.696 5.046 4.350 0.000 0.000 0.299 100 T C -0.416 174.235 174.700 -0.082 0.000 1.093 100 T CA -0.022 62.028 62.100 -0.083 0.000 1.002 100 T CB 1.790 70.620 68.868 -0.063 0.000 1.127 100 T HN 1.140 nan 8.240 nan 0.000 0.488 101 A N 1.411 124.065 122.820 -0.277 0.000 2.292 101 A HA 0.657 4.977 4.320 0.000 0.000 0.319 101 A C 0.027 177.399 177.584 -0.355 0.000 1.206 101 A CA -0.701 50.921 52.037 -0.693 0.000 0.835 101 A CB 0.106 18.494 19.000 -1.020 0.000 1.164 101 A HN 1.088 nan 8.150 nan 0.000 0.505 102 Y N 0.387 120.380 120.300 -0.511 0.000 2.445 102 Y HA 0.686 5.236 4.550 0.000 0.000 0.247 102 Y C 0.231 175.905 175.900 -0.377 0.000 1.129 102 Y CA -0.374 57.512 58.100 -0.356 0.000 1.251 102 Y CB 0.427 38.738 38.460 -0.249 0.000 1.176 102 Y HN 0.490 nan 8.280 nan 0.000 0.522 103 K N 0.351 120.260 120.400 -0.818 0.000 2.703 103 K HA 0.406 4.726 4.320 0.000 0.000 0.285 103 K C -2.469 173.640 176.600 -0.818 0.000 1.014 103 K CA -0.824 55.080 56.287 -0.638 0.000 0.858 103 K CB 0.663 32.945 32.500 -0.363 0.000 1.467 103 K HN 0.055 nan 8.250 nan 0.000 0.383 104 F N 1.524 121.426 119.950 -0.079 0.000 2.496 104 F HA 0.380 4.907 4.527 0.000 0.000 0.341 104 F C 0.239 176.022 175.800 -0.029 0.000 1.134 104 F CA -0.649 57.301 58.000 -0.083 0.000 0.968 104 F CB 1.973 40.903 39.000 -0.116 0.000 1.205 104 F HN 0.360 nan 8.300 nan 0.000 0.436 105 E N 2.821 123.105 120.200 0.141 0.000 2.313 105 E HA 0.190 4.540 4.350 0.000 0.000 0.276 105 E C -0.171 176.464 176.600 0.058 0.000 1.031 105 E CA -0.053 56.419 56.400 0.119 0.000 0.857 105 E CB 0.801 30.622 29.700 0.201 0.000 1.040 105 E HN 0.566 nan 8.360 nan 0.000 0.408 106 E N 2.994 123.222 120.200 0.046 0.000 2.968 106 E HA 0.118 4.468 4.350 0.000 0.000 0.202 106 E C -0.667 175.943 176.600 0.018 0.000 0.979 106 E CA -0.169 56.245 56.400 0.023 0.000 1.192 106 E CB 0.931 30.643 29.700 0.020 0.000 1.059 106 E HN 0.221 nan 8.360 nan 0.000 0.470 107 V N 2.848 122.775 119.914 0.022 0.000 2.458 107 V HA -0.063 4.057 4.120 0.000 0.000 0.287 107 V C 1.319 177.420 176.094 0.012 0.000 1.009 107 V CA 0.898 63.209 62.300 0.018 0.000 1.091 107 V CB -0.453 31.384 31.823 0.023 0.000 0.960 107 V HN 0.631 nan 8.190 nan 0.000 0.476 108 S N 4.132 119.838 115.700 0.009 0.000 3.938 108 S HA -0.331 4.139 4.470 0.000 0.000 0.624 108 S C 0.143 174.746 174.600 0.005 0.000 2.186 108 S CA 1.029 59.233 58.200 0.007 0.000 4.144 108 S CB -1.140 62.065 63.200 0.008 0.000 0.230 108 S HN 1.324 nan 8.310 nan 0.000 0.755 109 K N 0.696 121.099 120.400 0.005 0.000 7.179 109 K HA -0.079 4.241 4.320 0.000 0.000 0.702 109 K C 0.139 176.740 176.600 0.001 0.000 2.556 109 K CA 0.802 57.090 56.287 0.003 0.000 1.884 109 K CB -1.288 31.212 32.500 -0.000 0.000 2.172 109 K HN 1.051 nan 8.250 nan 0.000 0.261 110 D N -0.509 119.893 120.400 0.003 0.000 2.332 110 D HA -0.233 4.407 4.640 0.000 0.000 0.166 110 D C -0.356 175.950 176.300 0.009 0.000 1.574 110 D CA 2.528 56.532 54.000 0.007 0.000 1.598 110 D CB -0.367 40.438 40.800 0.008 0.000 1.354 110 D HN 0.373 nan 8.370 nan 0.000 0.481 111 L N -1.040 120.184 121.223 0.001 0.000 2.461 111 L HA 0.779 5.119 4.340 0.000 0.000 0.242 111 L C -0.611 176.246 176.870 -0.023 0.000 1.143 111 L CA -1.047 53.790 54.840 -0.005 0.000 0.984 111 L CB 1.629 43.686 42.059 -0.003 0.000 1.573 111 L HN 0.113 nan 8.230 nan 0.000 0.404 112 I N -0.313 120.233 120.570 -0.041 0.000 2.800 112 I HA 0.675 4.845 4.170 0.000 0.000 0.294 112 I C -1.911 174.154 176.117 -0.087 0.000 1.538 112 I CA -0.295 60.970 61.300 -0.059 0.000 1.010 112 I CB 2.015 39.967 38.000 -0.081 0.000 1.381 112 I HN 0.646 nan 8.210 nan 0.000 0.462 113 A N 6.103 128.866 122.820 -0.095 0.000 2.414 113 A HA 0.806 5.126 4.320 0.000 0.000 0.306 113 A C -1.218 176.229 177.584 -0.228 0.000 1.054 113 A CA -0.522 51.395 52.037 -0.199 0.000 0.724 113 A CB 1.763 20.599 19.000 -0.273 0.000 1.267 113 A HN 0.863 nan 8.150 nan 0.000 0.418 114 V N -0.578 119.159 119.914 -0.294 0.000 2.547 114 V HA 0.761 4.881 4.120 0.000 0.000 0.299 114 V C -1.123 174.605 176.094 -0.610 0.000 1.040 114 V CA -0.743 61.410 62.300 -0.245 0.000 0.913 114 V CB 0.983 32.834 31.823 0.047 0.000 0.992 114 V HN 0.712 nan 8.190 nan 0.000 0.449 115 Y N 3.272 123.229 120.300 -0.571 0.000 2.376 115 Y HA 0.655 5.205 4.550 0.000 0.000 0.326 115 Y C -0.680 174.779 175.900 -0.736 0.000 0.970 115 Y CA -0.380 57.295 58.100 -0.708 0.000 1.248 115 Y CB 1.702 39.473 38.460 -1.149 0.000 1.117 115 Y HN 0.689 nan 8.280 nan 0.000 0.476 116 Y N 1.111 121.386 120.300 -0.041 0.000 2.468 116 Y HA 0.506 5.056 4.550 -0.000 0.000 0.342 116 Y C 0.008 175.924 175.900 0.026 0.000 1.021 116 Y CA -0.786 57.264 58.100 -0.083 0.000 1.079 116 Y CB 2.386 40.665 38.460 -0.301 0.000 1.226 116 Y HN 0.383 nan 8.280 nan 0.000 0.460 117 S N 3.655 119.343 115.700 -0.020 0.000 2.745 117 S HA 0.437 4.907 4.470 0.000 0.000 0.283 117 S C -1.398 173.035 174.600 -0.278 0.000 1.170 117 S CA -0.645 57.478 58.200 -0.128 0.000 1.119 117 S CB -0.360 62.708 63.200 -0.218 0.000 1.035 117 S HN 0.487 nan 8.310 nan 0.000 0.483 118 F N 3.549 123.524 119.950 0.042 0.000 2.566 118 F HA 0.319 4.846 4.527 -0.000 0.000 0.349 118 F C 1.817 177.615 175.800 -0.004 0.000 1.245 118 F CA -0.005 58.001 58.000 0.010 0.000 1.169 118 F CB -0.123 38.874 39.000 -0.006 0.000 1.470 118 F HN 0.849 nan 8.300 nan 0.000 0.634 119 G N 1.617 110.467 108.800 0.084 0.000 2.453 119 G HA2 -0.081 3.879 3.960 0.000 0.000 0.313 119 G HA3 -0.081 3.879 3.960 0.000 0.000 0.313 119 G C 1.127 176.034 174.900 0.011 0.000 0.948 119 G CA 0.908 46.025 45.100 0.028 0.000 0.846 119 G HN 1.278 nan 8.290 nan 0.000 0.512 120 G N -1.794 107.016 108.800 0.016 0.000 3.675 120 G HA2 -0.080 3.880 3.960 0.000 0.000 0.206 120 G HA3 -0.080 3.880 3.960 0.000 0.000 0.206 120 G C 0.355 175.273 174.900 0.030 0.000 1.086 120 G CA -0.209 44.889 45.100 -0.003 0.000 0.894 120 G HN 0.798 nan 8.290 nan 0.000 0.412 121 L N 2.771 124.053 121.223 0.098 0.000 2.367 121 L HA 0.529 4.869 4.340 0.000 0.000 0.275 121 L C 0.439 177.451 176.870 0.236 0.000 1.129 121 L CA -0.116 54.806 54.840 0.137 0.000 0.839 121 L CB 0.934 43.076 42.059 0.138 0.000 1.133 121 L HN 0.129 nan 8.230 nan 0.000 0.453 122 L N 4.160 125.495 121.223 0.187 0.000 2.375 122 L HA 0.604 4.944 4.340 0.000 0.000 0.268 122 L C -0.123 176.906 176.870 0.264 0.000 1.058 122 L CA -0.389 54.590 54.840 0.232 0.000 0.803 122 L CB 1.785 43.964 42.059 0.199 0.000 1.212 122 L HN 0.639 nan 8.230 nan 0.000 0.451 123 M N 3.053 122.827 119.600 0.290 0.000 2.165 123 M HA 0.398 4.878 4.480 0.000 0.000 0.283 123 M C -1.365 175.019 176.300 0.139 0.000 0.978 123 M CA -0.467 54.970 55.300 0.228 0.000 0.948 123 M CB 1.804 34.606 32.600 0.337 0.000 1.599 123 M HN 0.547 nan 8.290 nan 0.000 0.450 124 R N 4.514 125.038 120.500 0.040 0.000 2.310 124 R HA 0.650 4.990 4.340 0.000 0.000 0.324 124 R C -2.096 174.124 176.300 -0.133 0.000 0.955 124 R CA -0.610 55.410 56.100 -0.134 0.000 0.830 124 R CB 1.454 31.695 30.300 -0.098 0.000 1.154 124 R HN 0.777 nan 8.270 nan 0.000 0.458 125 L N 2.533 123.648 121.223 -0.180 0.000 2.333 125 L HA 0.519 4.859 4.340 0.000 0.000 0.269 125 L C -1.100 175.679 176.870 -0.151 0.000 1.010 125 L CA -0.325 54.431 54.840 -0.141 0.000 0.818 125 L CB 1.930 43.891 42.059 -0.164 0.000 1.306 125 L HN 0.734 nan 8.230 nan 0.000 0.430 126 E N 2.231 122.381 120.200 -0.082 0.000 2.265 126 E HA 0.655 5.005 4.350 0.000 0.000 0.262 126 E C -1.064 175.512 176.600 -0.040 0.000 0.889 126 E CA -0.306 56.053 56.400 -0.069 0.000 0.789 126 E CB 1.319 30.999 29.700 -0.033 0.000 1.221 126 E HN 0.897 nan 8.360 nan 0.000 0.414 127 G N 2.508 111.260 108.800 -0.080 0.000 2.570 127 G HA2 0.122 4.082 3.960 0.000 0.000 0.310 127 G HA3 0.122 4.082 3.960 0.000 0.000 0.310 127 G C -0.452 174.413 174.900 -0.058 0.000 1.266 127 G CA -0.317 44.754 45.100 -0.048 0.000 0.825 127 G HN 0.435 nan 8.290 nan 0.000 0.483 128 N N -2.074 116.623 118.700 -0.006 0.000 2.200 128 N HA 0.047 4.787 4.740 0.000 0.000 0.233 128 N C 1.081 176.600 175.510 0.015 0.000 1.236 128 N CA 0.210 53.262 53.050 0.003 0.000 0.845 128 N CB 0.286 38.811 38.487 0.063 0.000 1.257 128 N HN 0.539 nan 8.380 nan 0.000 0.472 129 Y N 0.308 120.602 120.300 -0.010 0.000 2.550 129 Y HA 0.420 4.970 4.550 0.000 0.000 0.351 129 Y C 0.235 176.139 175.900 0.007 0.000 1.160 129 Y CA -0.094 58.009 58.100 0.004 0.000 1.337 129 Y CB -0.310 38.165 38.460 0.025 0.000 1.196 129 Y HN -0.181 nan 8.280 nan 0.000 0.498 130 R N 0.057 120.443 120.500 -0.190 0.000 2.662 130 R HA 0.179 4.519 4.340 0.000 0.000 0.396 130 R C 0.652 176.871 176.300 -0.135 0.000 1.096 130 R CA -0.199 55.784 56.100 -0.195 0.000 1.081 130 R CB 0.015 30.127 30.300 -0.313 0.000 1.382 130 R HN 0.303 nan 8.270 nan 0.000 0.580 131 N N 0.638 119.287 118.700 -0.085 0.000 2.364 131 N HA -0.100 4.640 4.740 0.000 0.000 0.183 131 N C 0.896 176.356 175.510 -0.083 0.000 1.022 131 N CA 1.169 54.167 53.050 -0.087 0.000 0.883 131 N CB 0.308 38.767 38.487 -0.047 0.000 0.965 131 N HN 0.305 nan 8.380 nan 0.000 0.438 132 L N -0.445 120.746 121.223 -0.053 0.000 3.184 132 L HA 0.277 4.617 4.340 0.000 0.000 0.283 132 L C 0.823 177.676 176.870 -0.028 0.000 1.218 132 L CA -0.153 54.663 54.840 -0.040 0.000 1.028 132 L CB 0.344 42.395 42.059 -0.012 0.000 1.400 132 L HN -0.144 nan 8.230 nan 0.000 0.591 133 N N 0.203 118.879 118.700 -0.040 0.000 2.333 133 N HA 0.064 4.804 4.740 0.000 0.000 0.183 133 N C 0.227 175.729 175.510 -0.015 0.000 1.030 133 N CA 0.683 53.729 53.050 -0.008 0.000 0.867 133 N CB 0.199 38.692 38.487 0.009 0.000 1.027 133 N HN 0.182 nan 8.380 nan 0.000 0.435 134 N N 0.607 119.263 118.700 -0.075 0.000 2.408 134 N HA 0.383 5.123 4.740 0.000 0.000 0.280 134 N C -0.724 174.683 175.510 -0.172 0.000 1.002 134 N CA -0.218 52.794 53.050 -0.063 0.000 0.907 134 N CB 1.889 40.348 38.487 -0.047 0.000 1.161 134 N HN 0.038 nan 8.380 nan 0.000 0.488 135 L N 1.071 122.264 121.223 -0.050 0.000 2.332 135 L HA 0.450 4.790 4.340 0.000 0.000 0.269 135 L C 0.766 177.680 176.870 0.073 0.000 1.016 135 L CA -0.853 53.953 54.840 -0.058 0.000 0.809 135 L CB 1.292 43.352 42.059 0.003 0.000 1.280 135 L HN 0.313 nan 8.230 nan 0.000 0.447 136 K N 2.158 122.618 120.400 0.100 0.000 2.715 136 K HA 0.089 4.409 4.320 0.000 0.000 0.248 136 K C -0.458 176.226 176.600 0.139 0.000 1.276 136 K CA 0.080 56.531 56.287 0.272 0.000 1.209 136 K CB -0.097 32.535 32.500 0.220 0.000 1.509 136 K HN 0.395 nan 8.250 nan 0.000 0.261 137 Q N 0.331 120.208 119.800 0.128 0.000 2.458 137 Q HA 0.128 4.468 4.340 0.000 0.000 0.282 137 Q C 0.428 176.471 176.000 0.073 0.000 1.106 137 Q CA -0.678 55.178 55.803 0.089 0.000 0.814 137 Q CB 1.707 30.500 28.738 0.092 0.000 1.425 137 Q HN 0.176 nan 8.270 nan 0.000 0.437 138 E N 0.580 120.821 120.200 0.068 0.000 2.005 138 E HA -0.049 4.301 4.350 0.000 0.000 0.191 138 E C -0.213 176.406 176.600 0.031 0.000 0.987 138 E CA 0.732 57.168 56.400 0.060 0.000 0.814 138 E CB -0.229 29.531 29.700 0.100 0.000 0.772 138 E HN 0.518 nan 8.360 nan 0.000 0.453 139 N N 1.587 120.342 118.700 0.091 0.000 2.347 139 N HA 0.123 4.863 4.740 0.000 0.000 0.278 139 N C -0.745 174.798 175.510 0.054 0.000 1.367 139 N CA 0.516 53.630 53.050 0.107 0.000 0.898 139 N CB 0.241 38.842 38.487 0.189 0.000 1.203 139 N HN 0.164 nan 8.380 nan 0.000 0.491 140 A N 2.433 125.176 122.820 -0.128 0.000 2.480 140 A HA 0.521 4.841 4.320 0.000 0.000 0.289 140 A C -1.376 176.109 177.584 -0.165 0.000 1.044 140 A CA -0.724 51.283 52.037 -0.051 0.000 0.761 140 A CB 0.702 19.717 19.000 0.025 0.000 1.289 140 A HN 0.381 nan 8.150 nan 0.000 0.401 141 Y N 0.963 121.178 120.300 -0.142 0.000 2.719 141 Y HA 0.858 5.408 4.550 0.000 0.000 0.335 141 Y C -0.039 175.850 175.900 -0.019 0.000 1.198 141 Y CA -1.223 56.858 58.100 -0.033 0.000 1.274 141 Y CB 1.224 39.690 38.460 0.010 0.000 1.500 141 Y HN 0.786 nan 8.280 nan 0.000 0.616 142 L N 1.284 122.573 121.223 0.109 0.000 2.751 142 L HA 0.506 4.846 4.340 0.000 0.000 0.261 142 L C -2.510 174.233 176.870 -0.211 0.000 0.927 142 L CA -0.661 54.114 54.840 -0.109 0.000 0.968 142 L CB 0.846 42.752 42.059 -0.254 0.000 1.432 142 L HN 0.361 nan 8.230 nan 0.000 0.439 143 L N 5.866 126.885 121.223 -0.339 0.000 2.362 143 L HA 0.740 5.080 4.340 0.000 0.000 0.271 143 L C -0.474 176.087 176.870 -0.516 0.000 1.002 143 L CA -0.283 54.234 54.840 -0.539 0.000 0.818 143 L CB 1.999 43.410 42.059 -1.079 0.000 1.298 143 L HN 0.517 nan 8.230 nan 0.000 0.420 144 I N 2.516 122.926 120.570 -0.266 0.000 2.619 144 I HA 0.627 4.797 4.170 0.000 0.000 0.292 144 I C -0.431 175.756 176.117 0.118 0.000 1.100 144 I CA -0.751 60.482 61.300 -0.112 0.000 1.043 144 I CB 2.341 40.114 38.000 -0.379 0.000 1.239 144 I HN 0.701 nan 8.210 nan 0.000 0.420 145 R N 4.027 124.654 120.500 0.212 0.000 3.003 145 R HA 0.799 5.139 4.340 0.000 0.000 0.251 145 R C -0.618 175.759 176.300 0.129 0.000 1.265 145 R CA -0.906 55.258 56.100 0.107 0.000 1.026 145 R CB 0.997 31.291 30.300 -0.010 0.000 1.307 145 R HN 0.527 nan 8.270 nan 0.000 0.475 146 R N 0.000 120.578 120.500 0.129 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.193 56.100 0.155 0.000 0.921 146 R CB 0.000 30.357 30.300 0.095 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535