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 3ht2_1_C DATA FIRST_RESID -1 DATA SEQUENCE SXXKRVHRTD VKAEIVREPG AKETTHRKLI DTPDGADRFV LTEFEVSPNG DATA SEQUENCE STPPHFHEWE HEIYVLEGSX GLVLPDQGRT EEVGPGEAIF IPRGEPHGFV DATA SEQUENCE TGPGQTCRFL VVAPCERPPV RNVFLSEDPY EYTQXPEYTS LLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.589 174.600 -0.019 0.000 1.055 -1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 -1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 3 R N 3.726 124.226 120.500 0.000 0.000 2.561 3 R HA 0.636 4.977 4.340 0.001 0.000 0.297 3 R C -2.119 174.188 176.300 0.011 0.000 0.969 3 R CA -0.622 55.482 56.100 0.007 0.000 0.879 3 R CB 1.995 32.303 30.300 0.013 0.000 1.178 3 R HN 0.426 nan 8.270 nan 0.000 0.445 4 V N 4.546 124.467 119.914 0.012 0.000 2.733 4 V HA 0.298 4.419 4.120 0.001 0.000 0.306 4 V C -1.069 175.045 176.094 0.033 0.000 1.084 4 V CA -0.804 61.508 62.300 0.021 0.000 0.905 4 V CB 1.901 33.721 31.823 -0.005 0.000 1.010 4 V HN 0.947 nan 8.190 nan 0.000 0.424 5 H N 5.111 124.170 119.070 -0.019 0.000 2.652 5 H HA 0.361 4.917 4.556 -0.000 0.000 0.349 5 H C 1.523 176.836 175.328 -0.025 0.000 1.099 5 H CA 0.626 56.663 56.048 -0.018 0.000 1.417 5 H CB 1.144 30.897 29.762 -0.014 0.000 1.457 5 H HN 0.709 nan 8.280 nan 0.000 0.568 6 R N 1.365 121.560 120.500 -0.509 0.000 2.103 6 R HA -0.174 4.167 4.340 0.001 0.000 0.242 6 R C 1.500 177.740 176.300 -0.100 0.000 1.142 6 R CA 1.921 57.855 56.100 -0.277 0.000 0.960 6 R CB -1.084 29.031 30.300 -0.308 0.000 0.858 6 R HN 0.689 nan 8.270 nan 0.000 0.439 7 T N -1.659 112.930 114.554 0.059 0.000 3.051 7 T HA -0.038 4.313 4.350 0.001 0.000 0.269 7 T C 0.894 175.644 174.700 0.083 0.000 1.127 7 T CA 1.059 63.236 62.100 0.129 0.000 1.107 7 T CB -0.065 68.938 68.868 0.224 0.000 0.898 7 T HN 0.216 nan 8.240 nan 0.000 0.517 8 D N 0.954 121.405 120.400 0.084 0.000 2.339 8 D HA 0.170 4.811 4.640 0.001 0.000 0.217 8 D C -0.030 176.266 176.300 -0.008 0.000 1.050 8 D CA 0.111 54.132 54.000 0.034 0.000 0.856 8 D CB 0.485 41.311 40.800 0.044 0.000 0.922 8 D HN 0.334 nan 8.370 nan 0.000 0.518 9 V N 1.618 121.513 119.914 -0.032 0.000 2.328 9 V HA 0.102 4.223 4.120 0.001 0.000 0.278 9 V C 0.494 176.537 176.094 -0.084 0.000 1.021 9 V CA -1.170 61.089 62.300 -0.068 0.000 0.838 9 V CB 1.662 33.428 31.823 -0.096 0.000 0.999 9 V HN -0.129 nan 8.190 nan 0.000 0.447 10 K N 3.873 124.225 120.400 -0.081 0.000 2.472 10 K HA 0.281 4.602 4.320 0.001 0.000 0.280 10 K C 0.465 176.990 176.600 -0.124 0.000 1.028 10 K CA -0.023 56.215 56.287 -0.082 0.000 1.045 10 K CB 0.391 32.850 32.500 -0.068 0.000 0.902 10 K HN 0.868 nan 8.250 nan 0.000 0.478 11 A N 5.095 127.853 122.820 -0.104 0.000 2.450 11 A HA 0.139 4.460 4.320 0.001 0.000 0.255 11 A C -0.525 176.997 177.584 -0.104 0.000 1.096 11 A CA -0.132 51.830 52.037 -0.125 0.000 0.778 11 A CB 0.334 19.288 19.000 -0.076 0.000 1.031 11 A HN 0.746 nan 8.150 nan 0.000 0.494 12 E N 1.842 121.954 120.200 -0.147 0.000 2.256 12 E HA 0.403 4.754 4.350 0.001 0.000 0.267 12 E C -0.475 176.180 176.600 0.092 0.000 0.892 12 E CA -0.654 55.713 56.400 -0.055 0.000 0.775 12 E CB 1.745 31.379 29.700 -0.110 0.000 1.207 12 E HN 0.617 nan 8.360 nan 0.000 0.420 13 I N 1.480 122.119 120.570 0.115 0.000 2.752 13 I HA -0.065 4.106 4.170 0.001 0.000 0.287 13 I C 1.019 177.264 176.117 0.212 0.000 1.188 13 I CA -0.262 61.128 61.300 0.150 0.000 1.427 13 I CB 0.115 38.182 38.000 0.111 0.000 1.365 13 I HN 0.218 nan 8.210 nan 0.000 0.585 14 V N 4.294 124.304 119.914 0.161 0.000 2.924 14 V HA 0.190 4.311 4.120 0.001 0.000 0.305 14 V C 1.213 177.338 176.094 0.052 0.000 1.073 14 V CA -0.287 62.019 62.300 0.009 0.000 1.098 14 V CB 0.721 32.556 31.823 0.021 0.000 1.000 14 V HN 0.764 nan 8.190 nan 0.000 0.484 15 R N 0.523 121.036 120.500 0.022 0.000 2.240 15 R HA 0.113 4.454 4.340 0.001 0.000 0.203 15 R C 0.874 177.199 176.300 0.041 0.000 1.011 15 R CA 0.276 56.405 56.100 0.048 0.000 1.007 15 R CB 0.109 30.439 30.300 0.050 0.000 0.911 15 R HN 0.921 nan 8.270 nan 0.000 0.468 16 E N 2.849 123.077 120.200 0.046 0.000 2.493 16 E HA 0.010 4.361 4.350 0.001 0.000 0.255 16 E C -2.209 174.387 176.600 -0.007 0.000 0.999 16 E CA -1.757 54.668 56.400 0.042 0.000 0.934 16 E CB 0.562 30.310 29.700 0.080 0.000 0.940 16 E HN -0.095 nan 8.360 nan 0.000 0.473 17 P HA 0.037 nan 4.420 nan 0.000 0.265 17 P C 0.333 177.495 177.300 -0.229 0.000 1.193 17 P CA 0.866 63.906 63.100 -0.101 0.000 0.765 17 P CB 0.772 32.434 31.700 -0.063 0.000 0.823 18 G N 1.534 110.006 108.800 -0.548 0.000 2.179 18 G HA2 -0.183 3.777 3.960 0.001 0.000 0.260 18 G HA3 -0.183 3.777 3.960 0.001 0.000 0.260 18 G C 0.448 175.159 174.900 -0.316 0.000 0.977 18 G CA 0.017 44.552 45.100 -0.943 0.000 0.641 18 G HN 0.859 nan 8.290 nan 0.000 0.533 19 A N 0.004 122.759 122.820 -0.107 0.000 2.407 19 A HA 0.654 4.975 4.320 0.001 0.000 0.248 19 A C 0.476 178.164 177.584 0.174 0.000 1.082 19 A CA 0.432 52.518 52.037 0.082 0.000 0.785 19 A CB 0.448 19.502 19.000 0.089 0.000 1.020 19 A HN 0.464 nan 8.150 nan 0.000 0.489 20 K N 1.541 122.073 120.400 0.220 0.000 2.378 20 K HA 0.409 4.730 4.320 0.001 0.000 0.252 20 K C -0.884 175.821 176.600 0.176 0.000 0.931 20 K CA -0.836 55.586 56.287 0.225 0.000 0.794 20 K CB 1.698 34.335 32.500 0.228 0.000 1.181 20 K HN 0.658 nan 8.250 nan 0.000 0.425 21 E N -0.143 120.146 120.200 0.148 0.000 2.586 21 E HA -0.151 4.200 4.350 0.001 0.000 0.259 21 E C -0.935 175.746 176.600 0.135 0.000 1.107 21 E CA 1.072 57.547 56.400 0.124 0.000 0.754 21 E CB -1.840 27.928 29.700 0.113 0.000 1.335 21 E HN 0.694 nan 8.360 nan 0.000 0.411 22 T N 0.724 115.368 114.554 0.149 0.000 2.840 22 T HA 0.495 4.846 4.350 0.001 0.000 0.287 22 T C 0.243 175.043 174.700 0.166 0.000 0.991 22 T CA -0.161 62.041 62.100 0.169 0.000 0.964 22 T CB 1.893 70.881 68.868 0.200 0.000 0.954 22 T HN 0.223 nan 8.240 nan 0.000 0.438 23 T N -0.008 114.633 114.554 0.145 0.000 2.942 23 T HA 0.796 5.147 4.350 0.001 0.000 0.289 23 T C -0.902 173.854 174.700 0.093 0.000 1.044 23 T CA -0.957 61.221 62.100 0.130 0.000 1.023 23 T CB 1.742 70.642 68.868 0.052 0.000 1.123 23 T HN 0.787 nan 8.240 nan 0.000 0.512 24 H N -0.533 118.399 119.070 -0.229 0.000 2.961 24 H HA 0.609 5.166 4.556 0.002 0.000 0.371 24 H C -1.514 173.600 175.328 -0.356 0.000 1.190 24 H CA -1.302 54.431 56.048 -0.525 0.000 1.138 24 H CB 1.338 30.486 29.762 -1.024 0.000 1.816 24 H HN 0.760 nan 8.280 nan 0.000 0.551 25 R N 1.787 122.011 120.500 -0.461 0.000 2.451 25 R HA 0.315 4.656 4.340 0.001 0.000 0.307 25 R C -0.647 175.461 176.300 -0.319 0.000 0.965 25 R CA -0.795 55.079 56.100 -0.376 0.000 0.865 25 R CB 2.199 32.356 30.300 -0.238 0.000 1.174 25 R HN 0.478 nan 8.270 nan 0.000 0.455 26 K N 3.754 123.977 120.400 -0.295 0.000 2.315 26 K HA 0.097 4.418 4.320 0.001 0.000 0.291 26 K C 0.832 177.363 176.600 -0.116 0.000 1.074 26 K CA 0.010 56.200 56.287 -0.162 0.000 0.936 26 K CB 0.724 33.152 32.500 -0.121 0.000 1.049 26 K HN 0.467 nan 8.250 nan 0.000 0.471 27 L N 3.005 124.177 121.223 -0.086 0.000 2.145 27 L HA 0.149 4.490 4.340 0.001 0.000 0.201 27 L C 0.700 177.546 176.870 -0.039 0.000 1.075 27 L CA 0.759 55.560 54.840 -0.065 0.000 0.773 27 L CB 0.126 42.150 42.059 -0.058 0.000 0.936 27 L HN 0.516 nan 8.230 nan 0.000 0.451 28 I N -0.427 120.131 120.570 -0.019 0.000 2.478 28 I HA 0.326 4.497 4.170 0.001 0.000 0.287 28 I C -1.260 174.850 176.117 -0.013 0.000 1.042 28 I CA -0.479 60.813 61.300 -0.013 0.000 1.067 28 I CB 2.064 40.068 38.000 0.008 0.000 1.233 28 I HN -0.073 nan 8.210 nan 0.000 0.431 29 D N 2.137 122.518 120.400 -0.031 0.000 2.636 29 D HA 0.287 4.928 4.640 0.001 0.000 0.275 29 D C 1.072 177.341 176.300 -0.051 0.000 1.130 29 D CA -0.161 53.818 54.000 -0.035 0.000 1.031 29 D CB 1.889 42.668 40.800 -0.035 0.000 1.451 29 D HN 0.582 nan 8.370 nan 0.000 0.505 30 T N -2.187 112.334 114.554 -0.055 0.000 2.737 30 T HA -0.064 4.286 4.350 0.001 0.000 0.269 30 T C -1.144 173.523 174.700 -0.054 0.000 1.040 30 T CA 1.140 63.203 62.100 -0.062 0.000 1.142 30 T CB -1.202 67.630 68.868 -0.060 0.000 0.861 30 T HN 0.261 nan 8.240 nan 0.000 0.456 31 P HA 0.020 nan 4.420 nan 0.000 0.222 31 P C 0.850 178.125 177.300 -0.041 0.000 1.147 31 P CA 0.947 64.022 63.100 -0.040 0.000 0.790 31 P CB -0.177 31.501 31.700 -0.036 0.000 0.780 32 D N -1.646 118.727 120.400 -0.045 0.000 2.349 32 D HA 0.084 4.725 4.640 0.001 0.000 0.224 32 D C 1.606 177.875 176.300 -0.051 0.000 1.029 32 D CA 1.021 54.995 54.000 -0.044 0.000 0.879 32 D CB -0.123 40.652 40.800 -0.042 0.000 0.906 32 D HN 0.186 nan 8.370 nan 0.000 0.528 33 G N 0.733 109.497 108.800 -0.059 0.000 2.176 33 G HA2 -0.238 3.723 3.960 0.001 0.000 0.232 33 G HA3 -0.238 3.723 3.960 0.001 0.000 0.232 33 G C 0.588 175.428 174.900 -0.099 0.000 0.986 33 G CA 0.040 45.099 45.100 -0.068 0.000 0.643 33 G HN 0.581 nan 8.290 nan 0.000 0.522 34 A N 1.051 123.800 122.820 -0.118 0.000 2.522 34 A HA 0.493 4.814 4.320 0.001 0.000 0.256 34 A C 1.100 178.580 177.584 -0.174 0.000 1.086 34 A CA 1.234 53.158 52.037 -0.188 0.000 0.763 34 A CB 0.148 19.042 19.000 -0.176 0.000 1.024 34 A HN 0.895 nan 8.150 nan 0.000 0.502 35 D N 1.120 121.396 120.400 -0.208 0.000 2.527 35 D HA 0.099 4.740 4.640 0.001 0.000 0.224 35 D C 0.996 177.215 176.300 -0.136 0.000 1.217 35 D CA 0.078 53.993 54.000 -0.141 0.000 0.819 35 D CB 0.149 40.889 40.800 -0.100 0.000 1.061 35 D HN 0.599 nan 8.370 nan 0.000 0.515 36 R N -0.692 119.674 120.500 -0.224 0.000 2.551 36 R HA 0.281 4.622 4.340 0.001 0.000 0.202 36 R C -0.326 175.996 176.300 0.036 0.000 0.861 36 R CA 0.235 56.281 56.100 -0.089 0.000 1.018 36 R CB 0.812 31.104 30.300 -0.014 0.000 1.435 36 R HN 0.155 nan 8.270 nan 0.000 0.659 37 F N 0.019 119.979 119.950 0.016 0.000 2.645 37 F HA 0.696 5.223 4.527 -0.000 0.000 0.310 37 F C -0.652 175.164 175.800 0.026 0.000 1.102 37 F CA -1.714 56.305 58.000 0.031 0.000 0.952 37 F CB 1.095 40.130 39.000 0.058 0.000 1.326 37 F HN -0.244 nan 8.300 nan 0.000 0.456 38 V N 0.361 120.432 119.914 0.262 0.000 3.102 38 V HA 0.884 5.005 4.120 0.001 0.000 0.312 38 V C -1.964 174.255 176.094 0.209 0.000 1.135 38 V CA -1.076 61.316 62.300 0.153 0.000 1.022 38 V CB 1.883 33.746 31.823 0.066 0.000 1.056 38 V HN 1.081 nan 8.190 nan 0.000 0.436 39 L N 1.934 123.244 121.223 0.144 0.000 2.372 39 L HA 0.874 5.215 4.340 0.001 0.000 0.274 39 L C -0.305 176.614 176.870 0.082 0.000 0.988 39 L CA 0.373 55.295 54.840 0.136 0.000 0.833 39 L CB 1.745 43.871 42.059 0.112 0.000 1.236 39 L HN 1.024 nan 8.230 nan 0.000 0.410 40 T N 3.632 118.254 114.554 0.113 0.000 2.861 40 T HA 0.397 4.748 4.350 0.001 0.000 0.287 40 T C -0.902 173.785 174.700 -0.020 0.000 1.003 40 T CA -0.498 61.608 62.100 0.010 0.000 0.977 40 T CB 1.749 70.649 68.868 0.053 0.000 0.996 40 T HN 0.591 nan 8.240 nan 0.000 0.448 41 E N 2.352 122.442 120.200 -0.183 0.000 2.197 41 E HA 0.521 4.872 4.350 0.001 0.000 0.281 41 E C -1.277 175.070 176.600 -0.421 0.000 0.995 41 E CA -0.560 55.726 56.400 -0.190 0.000 0.808 41 E CB 0.704 30.313 29.700 -0.151 0.000 1.093 41 E HN 0.448 nan 8.360 nan 0.000 0.394 42 F N 2.065 121.701 119.950 -0.522 0.000 2.538 42 F HA 0.370 4.898 4.527 0.001 0.000 0.325 42 F C 0.144 175.605 175.800 -0.565 0.000 1.066 42 F CA -0.788 56.842 58.000 -0.618 0.000 0.946 42 F CB 2.004 40.369 39.000 -1.058 0.000 1.199 42 F HN 0.417 nan 8.300 nan 0.000 0.473 43 E N 1.487 121.632 120.200 -0.092 0.000 2.246 43 E HA 0.539 4.890 4.350 0.001 0.000 0.266 43 E C -1.850 174.812 176.600 0.104 0.000 0.880 43 E CA -0.618 55.785 56.400 0.005 0.000 0.762 43 E CB 1.895 31.601 29.700 0.011 0.000 1.180 43 E HN 0.399 nan 8.360 nan 0.000 0.416 44 V N 3.676 123.697 119.914 0.179 0.000 2.333 44 V HA 0.284 4.405 4.120 0.001 0.000 0.274 44 V C 0.184 176.362 176.094 0.140 0.000 1.028 44 V CA -0.503 61.907 62.300 0.184 0.000 0.851 44 V CB 1.177 33.139 31.823 0.232 0.000 1.000 44 V HN 0.665 nan 8.190 nan 0.000 0.456 45 S N 6.424 122.193 115.700 0.115 0.000 2.655 45 S HA 0.446 4.917 4.470 0.001 0.000 0.265 45 S C -2.322 172.331 174.600 0.089 0.000 1.240 45 S CA -0.876 57.379 58.200 0.091 0.000 0.986 45 S CB 0.948 64.194 63.200 0.076 0.000 0.985 45 S HN 0.553 nan 8.310 nan 0.000 0.562 46 P HA 0.111 nan 4.420 nan 0.000 0.268 46 P C -0.330 177.012 177.300 0.071 0.000 1.208 46 P CA 0.250 63.389 63.100 0.066 0.000 0.777 46 P CB 0.144 31.874 31.700 0.050 0.000 0.875 47 N N -1.087 117.655 118.700 0.070 0.000 2.735 47 N HA -0.140 4.601 4.740 0.001 0.000 0.248 47 N C 0.347 175.915 175.510 0.097 0.000 1.083 47 N CA 1.386 54.480 53.050 0.072 0.000 0.703 47 N CB -1.638 36.881 38.487 0.053 0.000 1.005 47 N HN 0.629 nan 8.380 nan 0.000 0.550 48 G N -0.787 108.085 108.800 0.121 0.000 2.509 48 G HA2 0.780 4.741 3.960 0.001 0.000 0.328 48 G HA3 0.780 4.741 3.960 0.001 0.000 0.328 48 G C -0.267 174.749 174.900 0.194 0.000 1.194 48 G CA 0.318 45.511 45.100 0.154 0.000 0.967 48 G HN 0.602 nan 8.290 nan 0.000 0.488 49 S N -1.461 114.377 115.700 0.230 0.000 2.586 49 S HA 0.704 5.175 4.470 0.001 0.000 0.277 49 S C -0.714 174.053 174.600 0.279 0.000 1.131 49 S CA -0.274 58.100 58.200 0.289 0.000 0.848 49 S CB 1.423 64.838 63.200 0.359 0.000 1.091 49 S HN 1.544 nan 8.310 nan 0.000 0.453 50 T N -0.849 113.836 114.554 0.219 0.000 2.893 50 T HA 0.785 5.135 4.350 0.001 0.000 0.291 50 T C -3.312 171.223 174.700 -0.275 0.000 1.028 50 T CA -2.280 59.850 62.100 0.051 0.000 0.995 50 T CB 1.602 70.525 68.868 0.092 0.000 1.051 50 T HN 0.513 nan 8.240 nan 0.000 0.470 51 P HA 0.286 nan 4.420 nan 0.000 0.271 51 P C -2.677 174.230 177.300 -0.654 0.000 1.233 51 P CA -1.313 61.100 63.100 -1.145 0.000 0.764 51 P CB -0.606 30.596 31.700 -0.830 0.000 0.825 52 P HA -0.017 nan 4.420 nan 0.000 0.264 52 P C -0.155 176.970 177.300 -0.292 0.000 1.183 52 P CA 0.837 63.741 63.100 -0.327 0.000 0.763 52 P CB 0.002 31.690 31.700 -0.021 0.000 0.807 53 H N 0.786 119.631 119.070 -0.375 0.000 2.966 53 H HA 0.741 5.298 4.556 0.001 0.000 0.330 53 H C -1.228 173.882 175.328 -0.365 0.000 1.292 53 H CA -1.261 54.590 56.048 -0.328 0.000 1.127 53 H CB 1.535 31.124 29.762 -0.289 0.000 1.863 53 H HN 0.353 nan 8.280 nan 0.000 0.543 54 F N -0.543 119.253 119.950 -0.258 0.000 2.601 54 F HA 0.657 5.185 4.527 0.001 0.000 0.309 54 F C -1.466 174.077 175.800 -0.428 0.000 1.089 54 F CA -0.924 56.813 58.000 -0.439 0.000 0.940 54 F CB 1.855 40.673 39.000 -0.303 0.000 1.273 54 F HN 0.932 nan 8.300 nan 0.000 0.450 55 H N -1.502 117.390 119.070 -0.297 0.000 3.017 55 H HA 0.461 5.017 4.556 0.001 0.000 0.346 55 H C -1.271 173.884 175.328 -0.288 0.000 1.286 55 H CA -1.134 54.647 56.048 -0.445 0.000 1.120 55 H CB 1.141 30.360 29.762 -0.905 0.000 1.860 55 H HN 0.510 nan 8.280 nan 0.000 0.542 56 E N 2.091 122.334 120.200 0.072 0.000 2.422 56 E HA 0.078 4.429 4.350 0.001 0.000 0.267 56 E C -0.891 175.907 176.600 0.329 0.000 1.466 56 E CA -0.108 56.382 56.400 0.151 0.000 1.767 56 E CB -0.266 29.524 29.700 0.150 0.000 1.471 56 E HN 0.563 nan 8.360 nan 0.000 0.446 57 W N 1.266 122.638 121.300 0.120 0.000 3.615 57 W HA 0.255 4.916 4.660 0.001 0.000 0.319 57 W C -0.118 176.417 176.519 0.026 0.000 1.172 57 W CA -0.912 56.477 57.345 0.074 0.000 1.240 57 W CB -0.064 29.408 29.460 0.019 0.000 1.313 57 W HN -0.138 nan 8.180 nan 0.000 0.487 58 E N 2.962 123.255 120.200 0.155 0.000 2.404 58 E HA 0.128 4.479 4.350 0.001 0.000 0.261 58 E C -0.824 175.788 176.600 0.019 0.000 1.074 58 E CA 0.127 56.508 56.400 -0.031 0.000 0.917 58 E CB 1.145 30.914 29.700 0.114 0.000 0.965 58 E HN 0.404 nan 8.360 nan 0.000 0.433 59 H N 1.152 120.218 119.070 -0.006 0.000 2.457 59 H HA 0.353 4.910 4.556 0.001 0.000 0.335 59 H C -0.471 174.931 175.328 0.123 0.000 1.115 59 H CA -0.512 55.593 56.048 0.096 0.000 1.219 59 H CB 1.231 30.985 29.762 -0.013 0.000 1.471 59 H HN 0.501 nan 8.280 nan 0.000 0.491 60 E N 3.257 123.673 120.200 0.360 0.000 2.176 60 E HA 0.461 4.812 4.350 0.001 0.000 0.267 60 E C -0.346 176.419 176.600 0.275 0.000 0.893 60 E CA -0.428 56.159 56.400 0.311 0.000 0.761 60 E CB 2.131 31.992 29.700 0.269 0.000 1.133 60 E HN 0.403 nan 8.360 nan 0.000 0.409 61 I N 2.680 123.396 120.570 0.243 0.000 2.545 61 I HA 0.351 4.522 4.170 0.001 0.000 0.292 61 I C -1.310 174.965 176.117 0.263 0.000 1.040 61 I CA -1.033 60.413 61.300 0.244 0.000 1.068 61 I CB 1.597 39.685 38.000 0.146 0.000 1.251 61 I HN 0.531 nan 8.210 nan 0.000 0.424 62 Y N 5.709 126.107 120.300 0.165 0.000 2.346 62 Y HA 0.548 5.100 4.550 0.004 0.000 0.332 62 Y C -0.993 175.001 175.900 0.156 0.000 0.985 62 Y CA -0.794 57.382 58.100 0.127 0.000 1.112 62 Y CB 1.573 40.095 38.460 0.103 0.000 1.170 62 Y HN 0.213 nan 8.280 nan 0.000 0.447 63 V N 8.345 128.151 119.914 -0.180 0.000 2.408 63 V HA 0.087 4.208 4.120 0.001 0.000 0.267 63 V C 0.733 176.832 176.094 0.008 0.000 1.047 63 V CA 0.149 62.440 62.300 -0.015 0.000 0.937 63 V CB 0.877 32.639 31.823 -0.101 0.000 0.999 63 V HN 0.950 nan 8.190 nan 0.000 0.472 64 L N 2.820 124.161 121.223 0.197 0.000 2.168 64 L HA 0.307 4.648 4.340 0.001 0.000 0.203 64 L C 0.838 177.785 176.870 0.128 0.000 1.078 64 L CA 0.731 55.701 54.840 0.216 0.000 0.780 64 L CB 0.227 42.407 42.059 0.202 0.000 0.939 64 L HN 0.702 nan 8.230 nan 0.000 0.451 65 E N -1.230 119.035 120.200 0.108 0.000 2.352 65 E HA 0.494 4.845 4.350 0.001 0.000 0.280 65 E C -0.213 176.433 176.600 0.077 0.000 0.930 65 E CA 0.161 56.610 56.400 0.081 0.000 0.765 65 E CB 1.539 31.285 29.700 0.076 0.000 1.219 65 E HN 0.180 nan 8.360 nan 0.000 0.434 66 G N 1.980 110.814 108.800 0.056 0.000 2.598 66 G HA2 0.076 4.037 3.960 0.001 0.000 0.244 66 G HA3 0.076 4.037 3.960 0.001 0.000 0.244 66 G C -0.215 174.707 174.900 0.037 0.000 1.302 66 G CA 0.112 45.243 45.100 0.050 0.000 0.903 66 G HN 1.692 nan 8.290 nan 0.000 0.575 70 L N 3.459 124.662 121.223 -0.034 0.000 2.295 70 L HA 0.586 4.926 4.340 0.001 0.000 0.288 70 L C 0.128 176.923 176.870 -0.126 0.000 1.079 70 L CA -0.575 54.194 54.840 -0.117 0.000 0.830 70 L CB 0.907 42.901 42.059 -0.108 0.000 1.200 70 L HN 0.318 nan 8.230 nan 0.000 0.438 71 V N 7.132 126.957 119.914 -0.148 0.000 2.508 71 V HA 0.151 4.272 4.120 0.001 0.000 0.281 71 V C 0.475 176.511 176.094 -0.096 0.000 1.041 71 V CA -0.103 62.142 62.300 -0.093 0.000 1.016 71 V CB 0.756 32.565 31.823 -0.023 0.000 0.984 71 V HN 0.583 nan 8.190 nan 0.000 0.478 72 L N 7.386 128.568 121.223 -0.069 0.000 2.445 72 L HA 0.308 4.649 4.340 0.001 0.000 0.252 72 L C -1.770 175.068 176.870 -0.054 0.000 1.105 72 L CA -1.375 53.424 54.840 -0.068 0.000 0.943 72 L CB 1.497 43.513 42.059 -0.071 0.000 1.277 72 L HN 0.436 nan 8.230 nan 0.000 0.465 73 P HA -0.163 nan 4.420 nan 0.000 0.216 73 P C 0.739 177.992 177.300 -0.079 0.000 1.153 73 P CA 1.238 64.313 63.100 -0.042 0.000 0.858 73 P CB 0.315 31.957 31.700 -0.098 0.000 0.789 74 D N -1.359 118.973 120.400 -0.114 0.000 2.348 74 D HA -0.077 4.564 4.640 0.001 0.000 0.216 74 D C 1.458 177.709 176.300 -0.081 0.000 0.970 74 D CA 0.844 54.774 54.000 -0.117 0.000 0.889 74 D CB -0.239 40.470 40.800 -0.151 0.000 0.912 74 D HN 0.358 nan 8.370 nan 0.000 0.524 75 Q N -0.963 118.797 119.800 -0.067 0.000 2.219 75 Q HA 0.265 4.606 4.340 0.001 0.000 0.209 75 Q C 0.930 176.905 176.000 -0.041 0.000 0.854 75 Q CA 0.110 55.882 55.803 -0.052 0.000 0.960 75 Q CB 1.173 29.880 28.738 -0.052 0.000 1.116 75 Q HN 0.150 nan 8.270 nan 0.000 0.500 76 G N 2.925 111.704 108.800 -0.035 0.000 2.258 76 G HA2 -0.337 3.624 3.960 0.001 0.000 0.274 76 G HA3 -0.337 3.624 3.960 0.001 0.000 0.274 76 G C 0.066 174.948 174.900 -0.030 0.000 1.021 76 G CA 1.134 46.221 45.100 -0.022 0.000 0.798 76 G HN 0.415 nan 8.290 nan 0.000 0.507 77 R N -2.331 118.146 120.500 -0.039 0.000 2.752 77 R HA 0.754 5.095 4.340 0.001 0.000 0.271 77 R C -1.346 174.919 176.300 -0.058 0.000 1.026 77 R CA -0.703 55.368 56.100 -0.048 0.000 0.901 77 R CB 0.762 31.037 30.300 -0.043 0.000 1.243 77 R HN 0.073 nan 8.270 nan 0.000 0.463 78 T N 0.781 115.298 114.554 -0.063 0.000 2.824 78 T HA 0.268 4.618 4.350 0.001 0.000 0.282 78 T C -1.214 173.455 174.700 -0.053 0.000 0.993 78 T CA -0.561 61.500 62.100 -0.065 0.000 0.967 78 T CB 1.542 70.364 68.868 -0.077 0.000 0.960 78 T HN 0.576 nan 8.240 nan 0.000 0.441 79 E N 2.370 122.539 120.200 -0.052 0.000 2.133 79 E HA 0.250 4.601 4.350 0.001 0.000 0.274 79 E C -0.436 176.140 176.600 -0.039 0.000 0.930 79 E CA -0.608 55.766 56.400 -0.044 0.000 0.770 79 E CB 0.988 30.660 29.700 -0.047 0.000 1.104 79 E HN 0.609 nan 8.360 nan 0.000 0.403 80 E N 3.732 123.913 120.200 -0.032 0.000 2.344 80 E HA 0.179 4.530 4.350 0.001 0.000 0.270 80 E C -0.645 175.935 176.600 -0.034 0.000 1.021 80 E CA -0.533 55.851 56.400 -0.027 0.000 0.887 80 E CB 0.832 30.520 29.700 -0.020 0.000 0.997 80 E HN 0.364 nan 8.360 nan 0.000 0.429 81 V N 1.301 121.191 119.914 -0.041 0.000 2.815 81 V HA 0.976 5.097 4.120 0.001 0.000 0.314 81 V C 0.198 176.260 176.094 -0.053 0.000 1.064 81 V CA -0.167 62.099 62.300 -0.057 0.000 0.952 81 V CB 1.643 33.417 31.823 -0.082 0.000 1.020 81 V HN 0.722 nan 8.190 nan 0.000 0.439 82 G N 1.345 110.108 108.800 -0.062 0.000 2.788 82 G HA2 0.766 4.727 3.960 0.001 0.000 0.293 82 G HA3 0.766 4.727 3.960 0.001 0.000 0.293 82 G C -3.410 171.446 174.900 -0.074 0.000 1.392 82 G CA -1.673 43.398 45.100 -0.048 0.000 0.810 82 G HN 0.651 nan 8.290 nan 0.000 0.508 83 P HA 0.310 nan 4.420 nan 0.000 0.269 83 P C 0.879 178.107 177.300 -0.120 0.000 1.209 83 P CA 1.618 64.680 63.100 -0.063 0.000 0.776 83 P CB 1.050 32.750 31.700 -0.000 0.000 0.876 84 G N 0.783 109.441 108.800 -0.236 0.000 2.162 84 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 84 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 84 G C -0.179 174.483 174.900 -0.398 0.000 0.976 84 G CA -0.198 44.739 45.100 -0.271 0.000 0.655 84 G HN 0.586 nan 8.290 nan 0.000 0.533 85 E N 0.529 120.458 120.200 -0.451 0.000 2.174 85 E HA 0.602 4.953 4.350 0.001 0.000 0.282 85 E C 0.386 176.788 176.600 -0.329 0.000 0.992 85 E CA 0.013 56.240 56.400 -0.288 0.000 0.803 85 E CB 1.513 31.113 29.700 -0.167 0.000 1.090 85 E HN 0.557 nan 8.360 nan 0.000 0.396 86 A N 4.298 127.044 122.820 -0.123 0.000 2.309 86 A HA 0.547 4.868 4.320 0.001 0.000 0.298 86 A C -0.348 177.265 177.584 0.049 0.000 1.165 86 A CA -0.417 51.644 52.037 0.040 0.000 0.821 86 A CB 0.250 19.344 19.000 0.156 0.000 1.102 86 A HN 0.618 nan 8.150 nan 0.000 0.500 87 I N 1.817 122.438 120.570 0.085 0.000 2.498 87 I HA 0.366 4.537 4.170 0.001 0.000 0.290 87 I C -1.065 175.156 176.117 0.174 0.000 1.032 87 I CA -0.348 61.003 61.300 0.085 0.000 1.073 87 I CB 1.961 39.972 38.000 0.018 0.000 1.251 87 I HN 0.682 nan 8.210 nan 0.000 0.426 88 F N 7.826 127.787 119.950 0.019 0.000 2.444 88 F HA 0.662 5.190 4.527 0.001 0.000 0.342 88 F C -0.897 174.900 175.800 -0.004 0.000 1.121 88 F CA -0.766 57.249 58.000 0.026 0.000 0.997 88 F CB 0.935 39.947 39.000 0.019 0.000 1.130 88 F HN 0.193 nan 8.300 nan 0.000 0.454 89 I N 8.870 128.995 120.570 -0.742 0.000 2.420 89 I HA 0.309 4.480 4.170 0.001 0.000 0.282 89 I C -2.248 173.296 176.117 -0.955 0.000 1.019 89 I CA -2.136 58.749 61.300 -0.691 0.000 1.130 89 I CB 1.497 39.212 38.000 -0.474 0.000 1.262 89 I HN 0.410 nan 8.210 nan 0.000 0.454 90 P HA 0.083 nan 4.420 nan 0.000 0.271 90 P C -0.470 176.634 177.300 -0.328 0.000 1.233 90 P CA -0.368 62.386 63.100 -0.577 0.000 0.789 90 P CB 0.513 32.089 31.700 -0.206 0.000 0.951 91 R N 0.673 121.075 120.500 -0.164 0.000 2.494 91 R HA 0.171 4.512 4.340 0.001 0.000 0.291 91 R C 1.460 177.694 176.300 -0.111 0.000 0.953 91 R CA 1.414 57.448 56.100 -0.110 0.000 1.098 91 R CB -0.989 29.314 30.300 0.005 0.000 0.911 91 R HN 0.922 nan 8.270 nan 0.000 0.407 92 G N 2.189 110.912 108.800 -0.127 0.000 2.241 92 G HA2 -0.303 3.657 3.960 0.001 0.000 0.244 92 G HA3 -0.303 3.657 3.960 0.001 0.000 0.244 92 G C 0.027 174.848 174.900 -0.131 0.000 0.998 92 G CA 0.205 45.270 45.100 -0.057 0.000 0.621 92 G HN 0.563 nan 8.290 nan 0.000 0.519 93 E N 2.662 122.770 120.200 -0.154 0.000 2.257 93 E HA 0.524 4.875 4.350 0.001 0.000 0.278 93 E C -2.100 174.475 176.600 -0.042 0.000 1.049 93 E CA -2.007 54.307 56.400 -0.142 0.000 0.876 93 E CB 0.759 30.366 29.700 -0.154 0.000 1.035 93 E HN 0.265 nan 8.360 nan 0.000 0.419 94 P HA 0.131 nan 4.420 nan 0.000 0.269 94 P C -1.166 176.110 177.300 -0.040 0.000 1.209 94 P CA 0.331 63.376 63.100 -0.091 0.000 0.776 94 P CB 0.464 32.053 31.700 -0.185 0.000 0.876 95 H N -0.490 118.481 119.070 -0.163 0.000 3.060 95 H HA 0.690 5.247 4.556 0.002 0.000 0.330 95 H C -1.271 173.798 175.328 -0.432 0.000 1.305 95 H CA -1.017 54.858 56.048 -0.288 0.000 1.209 95 H CB 0.835 30.410 29.762 -0.311 0.000 1.913 95 H HN 0.638 nan 8.280 nan 0.000 0.534 96 G N 0.587 109.093 108.800 -0.490 0.000 2.649 96 G HA2 0.543 4.504 3.960 0.001 0.000 0.290 96 G HA3 0.543 4.504 3.960 0.001 0.000 0.290 96 G C -2.184 172.300 174.900 -0.694 0.000 1.426 96 G CA -0.884 43.864 45.100 -0.587 0.000 0.794 96 G HN 0.296 nan 8.290 nan 0.000 0.483 97 F N -0.802 119.133 119.950 -0.024 0.000 2.561 97 F HA 0.825 5.354 4.527 0.002 0.000 0.321 97 F C 0.143 175.985 175.800 0.069 0.000 1.065 97 F CA -1.042 56.950 58.000 -0.013 0.000 0.934 97 F CB 2.532 41.512 39.000 -0.032 0.000 1.215 97 F HN 0.406 nan 8.300 nan 0.000 0.471 98 V N 1.153 121.210 119.914 0.238 0.000 3.077 98 V HA 0.793 4.913 4.120 0.001 0.000 0.299 98 V C -1.348 174.830 176.094 0.141 0.000 1.276 98 V CA -0.344 62.073 62.300 0.195 0.000 0.993 98 V CB 2.486 34.409 31.823 0.166 0.000 1.076 98 V HN 0.959 nan 8.190 nan 0.000 0.434 99 T N 2.348 116.980 114.554 0.130 0.000 2.909 99 T HA 0.834 5.185 4.350 0.001 0.000 0.299 99 T C 0.125 174.872 174.700 0.078 0.000 1.073 99 T CA -0.017 62.140 62.100 0.095 0.000 0.999 99 T CB 1.591 70.519 68.868 0.101 0.000 1.098 99 T HN 1.293 nan 8.240 nan 0.000 0.477 100 G N 1.059 109.892 108.800 0.055 0.000 2.510 100 G HA2 0.543 4.503 3.960 0.001 0.000 0.280 100 G HA3 0.543 4.503 3.960 0.001 0.000 0.280 100 G C -1.733 173.192 174.900 0.042 0.000 1.386 100 G CA -1.762 43.364 45.100 0.042 0.000 1.047 100 G HN 0.546 nan 8.290 nan 0.000 0.527 101 P HA 0.027 nan 4.420 nan 0.000 0.218 101 P C 1.325 178.643 177.300 0.030 0.000 1.149 101 P CA 1.592 64.710 63.100 0.029 0.000 0.817 101 P CB 0.207 31.920 31.700 0.021 0.000 0.785 102 G N -1.543 107.274 108.800 0.028 0.000 3.690 102 G HA2 0.067 4.028 3.960 0.001 0.000 0.283 102 G HA3 0.067 4.028 3.960 0.001 0.000 0.283 102 G C -0.004 174.916 174.900 0.033 0.000 1.057 102 G CA 0.063 45.180 45.100 0.028 0.000 0.821 102 G HN 0.209 nan 8.290 nan 0.000 0.526 103 Q N 0.792 120.617 119.800 0.040 0.000 2.327 103 Q HA 0.512 4.853 4.340 0.001 0.000 0.270 103 Q C -1.216 174.820 176.000 0.060 0.000 1.022 103 Q CA -0.221 55.610 55.803 0.046 0.000 0.773 103 Q CB 1.706 30.471 28.738 0.044 0.000 1.251 103 Q HN 0.120 nan 8.270 nan 0.000 0.457 104 T N 1.844 116.436 114.554 0.062 0.000 2.893 104 T HA 0.530 4.880 4.350 0.001 0.000 0.291 104 T C -1.529 173.225 174.700 0.090 0.000 1.028 104 T CA -0.428 61.719 62.100 0.078 0.000 0.995 104 T CB 1.455 70.364 68.868 0.067 0.000 1.051 104 T HN 0.661 nan 8.240 nan 0.000 0.470 105 C N 3.054 122.430 119.300 0.128 0.000 2.608 105 C HA 0.750 5.211 4.460 0.001 0.000 0.325 105 C C -0.658 174.477 174.990 0.241 0.000 1.147 105 C CA -0.743 58.378 59.018 0.172 0.000 1.359 105 C CB 0.718 28.557 27.740 0.166 0.000 1.912 105 C HN 1.022 nan 8.230 nan 0.000 0.466 106 R N 4.351 124.978 120.500 0.211 0.000 2.437 106 R HA 0.797 5.138 4.340 0.001 0.000 0.310 106 R C -1.315 175.134 176.300 0.249 0.000 0.955 106 R CA -0.324 55.864 56.100 0.147 0.000 0.851 106 R CB 0.896 31.240 30.300 0.073 0.000 1.161 106 R HN 0.738 nan 8.270 nan 0.000 0.446 107 F N 2.066 122.052 119.950 0.060 0.000 2.619 107 F HA 0.476 5.004 4.527 0.001 0.000 0.308 107 F C -1.771 174.112 175.800 0.139 0.000 1.097 107 F CA -1.367 56.677 58.000 0.073 0.000 0.953 107 F CB 1.164 40.154 39.000 -0.018 0.000 1.287 107 F HN 0.163 nan 8.300 nan 0.000 0.446 108 L N 3.253 124.653 121.223 0.294 0.000 2.312 108 L HA 0.708 5.049 4.340 0.001 0.000 0.281 108 L C -0.613 176.452 176.870 0.325 0.000 1.070 108 L CA -1.173 53.807 54.840 0.233 0.000 0.805 108 L CB 1.633 43.817 42.059 0.208 0.000 1.174 108 L HN 0.587 nan 8.230 nan 0.000 0.434 109 V N 3.782 123.889 119.914 0.321 0.000 2.487 109 V HA 0.382 4.503 4.120 0.001 0.000 0.298 109 V C -0.138 176.152 176.094 0.327 0.000 1.028 109 V CA -0.654 61.855 62.300 0.348 0.000 0.860 109 V CB 2.227 34.273 31.823 0.373 0.000 0.991 109 V HN 0.400 nan 8.190 nan 0.000 0.427 110 V N 4.051 124.151 119.914 0.310 0.000 2.427 110 V HA 0.905 5.026 4.120 0.001 0.000 0.286 110 V C 0.341 176.643 176.094 0.347 0.000 1.034 110 V CA -0.195 62.272 62.300 0.277 0.000 0.893 110 V CB 1.339 33.271 31.823 0.183 0.000 0.982 110 V HN 1.042 nan 8.190 nan 0.000 0.452 111 A N 6.681 129.698 122.820 0.328 0.000 2.527 111 A HA 1.012 5.333 4.320 0.001 0.000 0.293 111 A C -3.033 174.687 177.584 0.226 0.000 1.117 111 A CA -1.835 50.399 52.037 0.329 0.000 0.723 111 A CB 2.088 21.279 19.000 0.318 0.000 1.313 111 A HN 0.595 nan 8.150 nan 0.000 0.411 112 P HA 0.270 nan 4.420 nan 0.000 0.272 112 P C 0.596 177.873 177.300 -0.038 0.000 1.240 112 P CA -0.407 62.753 63.100 0.100 0.000 0.791 112 P CB 0.443 32.192 31.700 0.080 0.000 0.978 113 C N -0.959 118.324 119.300 -0.029 0.000 2.440 113 C HA -0.018 4.443 4.460 0.001 0.000 0.278 113 C C 1.068 175.967 174.990 -0.151 0.000 1.295 113 C CA 0.870 59.835 59.018 -0.088 0.000 1.738 113 C CB -1.123 26.576 27.740 -0.068 0.000 1.987 113 C HN 0.500 nan 8.230 nan 0.000 0.492 114 E N 1.702 121.820 120.200 -0.135 0.000 2.089 114 E HA 0.276 4.627 4.350 0.001 0.000 0.284 114 E C -0.237 176.182 176.600 -0.302 0.000 1.023 114 E CA 0.266 56.571 56.400 -0.159 0.000 0.819 114 E CB 0.289 29.947 29.700 -0.070 0.000 1.076 114 E HN 0.524 nan 8.360 nan 0.000 0.396 115 R N 3.839 124.066 120.500 -0.456 0.000 2.443 115 R HA 0.289 4.629 4.340 0.001 0.000 0.287 115 R C -2.166 173.909 176.300 -0.376 0.000 1.425 115 R CA -1.572 53.956 56.100 -0.955 0.000 1.300 115 R CB 1.238 30.675 30.300 -1.438 0.000 1.129 115 R HN 0.292 nan 8.270 nan 0.000 0.577 116 P HA 0.134 nan 4.420 nan 0.000 0.271 116 P C -2.514 174.899 177.300 0.188 0.000 1.244 116 P CA -1.406 61.744 63.100 0.083 0.000 0.793 116 P CB -0.165 31.606 31.700 0.119 0.000 0.984 117 P HA -0.015 nan 4.420 nan 0.000 0.266 117 P C -0.131 177.181 177.300 0.020 0.000 1.195 117 P CA -0.039 63.093 63.100 0.052 0.000 0.768 117 P CB 0.052 31.751 31.700 -0.001 0.000 0.838 118 V N 1.616 121.503 119.914 -0.045 0.000 3.133 118 V HA 0.436 4.557 4.120 0.001 0.000 0.305 118 V C 0.162 176.075 176.094 -0.301 0.000 1.084 118 V CA -0.534 61.632 62.300 -0.223 0.000 1.089 118 V CB 0.629 32.201 31.823 -0.418 0.000 1.073 118 V HN 0.352 nan 8.190 nan 0.000 0.477 119 R N 2.277 122.441 120.500 -0.561 0.000 2.494 119 R HA 0.471 4.812 4.340 0.001 0.000 0.305 119 R C -0.853 175.101 176.300 -0.576 0.000 0.959 119 R CA -0.729 54.955 56.100 -0.694 0.000 0.864 119 R CB 1.141 30.682 30.300 -1.265 0.000 1.159 119 R HN 0.793 nan 8.270 nan 0.000 0.446 120 N N 1.366 119.901 118.700 -0.275 0.000 2.513 120 N HA -0.002 4.739 4.740 0.001 0.000 0.268 120 N C 1.155 176.619 175.510 -0.078 0.000 1.180 120 N CA -0.108 52.860 53.050 -0.136 0.000 0.948 120 N CB 1.490 39.931 38.487 -0.076 0.000 1.083 120 N HN 0.288 nan 8.380 nan 0.000 0.455 121 V N 1.585 121.442 119.914 -0.094 0.000 2.358 121 V HA -0.094 4.027 4.120 0.001 0.000 0.246 121 V C 0.364 176.169 176.094 -0.482 0.000 1.047 121 V CA 1.397 63.529 62.300 -0.280 0.000 1.035 121 V CB -0.413 31.067 31.823 -0.572 0.000 0.658 121 V HN 0.460 nan 8.190 nan 0.000 0.452 122 F N 0.460 120.415 119.950 0.008 0.000 2.361 122 F HA 0.536 5.064 4.527 0.001 0.000 0.364 122 F C -0.063 175.744 175.800 0.011 0.000 1.117 122 F CA -0.655 57.358 58.000 0.022 0.000 1.071 122 F CB 0.422 39.445 39.000 0.038 0.000 1.188 122 F HN -0.110 nan 8.300 nan 0.000 0.464 123 L N 4.036 125.350 121.223 0.152 0.000 2.305 123 L HA 0.674 5.015 4.340 0.001 0.000 0.281 123 L C 0.095 177.026 176.870 0.102 0.000 1.085 123 L CA -0.267 54.627 54.840 0.091 0.000 0.813 123 L CB 1.145 43.237 42.059 0.054 0.000 1.157 123 L HN 0.780 nan 8.230 nan 0.000 0.436 124 S N 0.107 115.855 115.700 0.079 0.000 2.578 124 S HA 0.198 4.668 4.470 0.001 0.000 0.272 124 S C 0.033 174.666 174.600 0.056 0.000 1.145 124 S CA -0.894 57.350 58.200 0.073 0.000 0.835 124 S CB 1.794 65.048 63.200 0.090 0.000 1.104 124 S HN 0.668 nan 8.310 nan 0.000 0.458 125 E N 0.360 120.591 120.200 0.051 0.000 2.051 125 E HA -0.080 4.271 4.350 0.001 0.000 0.189 125 E C -0.096 176.537 176.600 0.056 0.000 0.979 125 E CA 0.782 57.209 56.400 0.045 0.000 0.803 125 E CB 0.027 29.751 29.700 0.039 0.000 0.761 125 E HN 0.677 nan 8.360 nan 0.000 0.451 126 D N 0.766 121.208 120.400 0.069 0.000 2.338 126 D HA -0.011 4.630 4.640 0.001 0.000 0.255 126 D C -1.721 174.644 176.300 0.109 0.000 1.237 126 D CA -2.003 52.057 54.000 0.100 0.000 0.883 126 D CB 1.302 42.160 40.800 0.097 0.000 1.087 126 D HN 0.002 nan 8.370 nan 0.000 0.485 127 P HA -0.116 nan 4.420 nan 0.000 0.230 127 P C 0.556 177.871 177.300 0.024 0.000 1.158 127 P CA 0.737 63.846 63.100 0.015 0.000 0.769 127 P CB -0.033 31.612 31.700 -0.091 0.000 0.807 128 Y N -0.090 120.256 120.300 0.077 0.000 2.490 128 Y HA 0.111 4.662 4.550 0.001 0.000 0.281 128 Y C 2.523 178.290 175.900 -0.222 0.000 1.174 128 Y CA 0.212 58.272 58.100 -0.068 0.000 1.295 128 Y CB -0.427 37.972 38.460 -0.101 0.000 1.062 128 Y HN 0.012 nan 8.280 nan 0.000 0.522 129 E N 0.398 120.637 120.200 0.065 0.000 2.209 129 E HA -0.266 4.085 4.350 0.001 0.000 0.196 129 E C 1.720 178.255 176.600 -0.108 0.000 0.993 129 E CA 1.496 57.890 56.400 -0.010 0.000 0.819 129 E CB -0.230 29.496 29.700 0.044 0.000 0.745 129 E HN 0.770 nan 8.360 nan 0.000 0.477 130 Y N 0.048 120.237 120.300 -0.184 0.000 2.193 130 Y HA -0.244 4.306 4.550 0.001 0.000 0.285 130 Y C 2.431 178.021 175.900 -0.518 0.000 1.166 130 Y CA 1.577 59.411 58.100 -0.443 0.000 1.181 130 Y CB -1.512 36.627 38.460 -0.535 0.000 0.976 130 Y HN 0.002 nan 8.280 nan 0.000 0.520 131 T N -0.942 113.002 114.554 -1.017 0.000 2.849 131 T HA -0.187 4.164 4.350 0.001 0.000 0.270 131 T C 0.785 175.388 174.700 -0.162 0.000 1.066 131 T CA 1.024 62.767 62.100 -0.595 0.000 1.130 131 T CB -0.556 67.980 68.868 -0.554 0.000 0.864 131 T HN 0.793 nan 8.240 nan 0.000 0.481 135 E N -0.342 119.868 120.200 0.017 0.000 2.118 135 E HA -0.170 4.181 4.350 0.001 0.000 0.195 135 E C 1.809 178.452 176.600 0.073 0.000 0.992 135 E CA 1.333 57.792 56.400 0.098 0.000 0.804 135 E CB -0.376 29.486 29.700 0.271 0.000 0.741 135 E HN 0.555 nan 8.360 nan 0.000 0.458 136 Y N 1.136 121.248 120.300 -0.313 0.000 2.176 136 Y HA -0.175 4.375 4.550 0.001 0.000 0.291 136 Y C 2.488 178.329 175.900 -0.098 0.000 1.122 136 Y CA 1.958 59.876 58.100 -0.304 0.000 1.128 136 Y CB -0.714 37.409 38.460 -0.562 0.000 1.005 136 Y HN 0.150 nan 8.280 nan 0.000 0.509 137 T N -1.925 112.537 114.554 -0.152 0.000 2.881 137 T HA -0.183 4.168 4.350 0.001 0.000 0.270 137 T C 2.022 176.617 174.700 -0.176 0.000 1.068 137 T CA 1.459 63.440 62.100 -0.199 0.000 1.131 137 T CB -1.025 67.811 68.868 -0.055 0.000 0.871 137 T HN 0.472 nan 8.240 nan 0.000 0.479 138 S N 1.831 117.463 115.700 -0.113 0.000 2.436 138 S HA 0.098 4.568 4.470 0.001 0.000 0.228 138 S C 2.073 176.618 174.600 -0.091 0.000 1.014 138 S CA 0.420 58.574 58.200 -0.077 0.000 0.950 138 S CB -0.913 62.267 63.200 -0.032 0.000 0.784 138 S HN 0.545 nan 8.310 nan 0.000 0.504 139 L N 1.004 122.157 121.223 -0.117 0.000 2.043 139 L HA -0.082 4.259 4.340 0.001 0.000 0.212 139 L C 2.441 179.210 176.870 -0.167 0.000 1.075 139 L CA 1.350 56.115 54.840 -0.126 0.000 0.752 139 L CB -0.851 41.136 42.059 -0.119 0.000 0.891 139 L HN 0.335 nan 8.230 nan 0.000 0.432 140 L N -0.561 120.510 121.223 -0.252 0.000 2.456 140 L HA -0.071 4.269 4.340 0.001 0.000 0.224 140 L C 0.549 177.347 176.870 -0.121 0.000 1.148 140 L CA 0.112 54.828 54.840 -0.206 0.000 0.825 140 L CB -0.803 41.106 42.059 -0.251 0.000 0.937 140 L HN 0.345 nan 8.230 nan 0.000 0.450 141 E N 0.000 120.136 120.200 -0.107 0.000 2.725 141 E HA 0.000 4.351 4.350 0.001 0.000 0.291 141 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 141 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440