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 3kxs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AARPPNAPIL ST 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 D N 3.063 123.467 120.400 0.007 0.000 2.460 2 D HA 0.639 5.258 4.640 -0.034 0.000 0.232 2 D C -1.266 175.039 176.300 0.009 0.000 1.079 2 D CA -0.043 53.963 54.000 0.009 0.000 0.864 2 D CB 1.075 41.882 40.800 0.011 0.000 1.048 2 D HN 0.331 nan 8.370 nan 0.000 0.523 3 I N 2.210 122.785 120.570 0.008 0.000 2.404 3 I HA 0.290 4.439 4.170 -0.034 0.000 0.293 3 I C -0.506 175.616 176.117 0.007 0.000 0.992 3 I CA -0.788 60.515 61.300 0.005 0.000 1.149 3 I CB 1.774 39.773 38.000 -0.001 0.000 1.315 3 I HN 0.233 nan 8.210 nan 0.000 0.446 4 D N 8.651 129.062 120.400 0.017 0.000 2.381 4 D HA 0.284 4.903 4.640 -0.034 0.000 0.235 4 D C -1.798 174.508 176.300 0.009 0.000 1.068 4 D CA -2.031 51.991 54.000 0.037 0.000 0.832 4 D CB 2.367 43.212 40.800 0.076 0.000 1.101 4 D HN 0.226 nan 8.370 nan 0.000 0.515 5 P HA -0.092 nan 4.420 nan 0.000 0.228 5 P C 0.597 177.808 177.300 -0.149 0.000 1.151 5 P CA 0.801 63.789 63.100 -0.187 0.000 0.770 5 P CB 0.066 31.523 31.700 -0.406 0.000 0.786 6 Y N -0.300 120.046 120.300 0.077 0.000 2.509 6 Y HA 0.180 4.705 4.550 -0.043 0.000 0.270 6 Y C 2.619 178.609 175.900 0.150 0.000 1.103 6 Y CA 0.129 58.273 58.100 0.073 0.000 1.278 6 Y CB -0.343 37.992 38.460 -0.208 0.000 1.087 6 Y HN -0.178 nan 8.280 nan 0.000 0.542 7 K N 1.659 122.187 120.400 0.214 0.000 2.127 7 K HA -0.278 4.022 4.320 -0.034 0.000 0.208 7 K C 1.744 178.388 176.600 0.073 0.000 1.047 7 K CA 2.186 58.548 56.287 0.125 0.000 0.927 7 K CB -0.114 32.426 32.500 0.067 0.000 0.716 7 K HN 0.613 nan 8.250 nan 0.000 0.450 8 E N -1.010 119.181 120.200 -0.015 0.000 2.427 8 E HA -0.127 4.202 4.350 -0.034 0.000 0.196 8 E C 0.751 177.141 176.600 -0.349 0.000 1.028 8 E CA 0.606 56.859 56.400 -0.245 0.000 0.864 8 E CB -0.027 29.405 29.700 -0.445 0.000 0.813 8 E HN 0.326 nan 8.360 nan 0.000 0.514 9 F N 0.148 120.191 119.950 0.155 0.000 2.661 9 F HA 0.402 4.914 4.527 -0.025 0.000 0.306 9 F C 1.389 177.353 175.800 0.272 0.000 1.094 9 F CA 0.151 58.298 58.000 0.244 0.000 1.254 9 F CB 1.506 40.780 39.000 0.458 0.000 1.040 9 F HN 0.168 nan 8.300 nan 0.000 0.562 10 G N 0.728 109.706 108.800 0.296 0.000 2.136 10 G HA2 -0.091 3.848 3.960 -0.034 0.000 0.242 10 G HA3 -0.091 3.848 3.960 -0.034 0.000 0.242 10 G C 0.216 175.248 174.900 0.219 0.000 0.989 10 G CA 0.048 45.280 45.100 0.220 0.000 0.682 10 G HN 0.672 nan 8.290 nan 0.000 0.522 11 A N -1.270 121.687 122.820 0.229 0.000 2.858 11 A HA 1.100 5.400 4.320 -0.034 0.000 0.232 11 A C 0.495 178.114 177.584 0.058 0.000 1.258 11 A CA 0.703 52.790 52.037 0.084 0.000 0.909 11 A CB 1.308 20.233 19.000 -0.124 0.000 1.491 11 A HN 2.022 nan 8.150 nan 0.000 0.472 12 T N -4.718 109.788 114.554 -0.080 0.000 2.739 12 T HA 0.386 4.716 4.350 -0.034 0.000 0.303 12 T C 0.509 175.094 174.700 -0.190 0.000 1.389 12 T CA 0.309 62.406 62.100 -0.006 0.000 1.001 12 T CB 0.673 69.553 68.868 0.020 0.000 1.436 12 T HN 1.585 nan 8.240 nan 0.000 0.500 13 V N 0.637 120.541 119.914 -0.016 0.000 2.515 13 V HA -0.011 4.088 4.120 -0.034 0.000 0.250 13 V C 2.227 178.219 176.094 -0.170 0.000 1.058 13 V CA 2.413 64.663 62.300 -0.082 0.000 1.064 13 V CB -0.963 30.891 31.823 0.052 0.000 0.675 13 V HN 0.931 nan 8.190 nan 0.000 0.461 14 E N 0.092 120.226 120.200 -0.110 0.000 2.077 14 E HA -0.192 4.138 4.350 -0.034 0.000 0.193 14 E C 1.928 178.472 176.600 -0.092 0.000 0.989 14 E CA 1.588 57.910 56.400 -0.131 0.000 0.800 14 E CB -0.465 29.229 29.700 -0.010 0.000 0.746 14 E HN 0.542 nan 8.360 nan 0.000 0.452 15 L N 0.072 121.287 121.223 -0.014 0.000 2.081 15 L HA -0.173 4.146 4.340 -0.034 0.000 0.212 15 L C 1.797 178.678 176.870 0.018 0.000 1.080 15 L CA 1.578 56.460 54.840 0.069 0.000 0.754 15 L CB -0.197 41.861 42.059 -0.002 0.000 0.893 15 L HN 0.147 nan 8.230 nan 0.000 0.433 16 L N -1.472 119.632 121.223 -0.199 0.000 2.270 16 L HA -0.042 4.278 4.340 -0.034 0.000 0.210 16 L C 2.549 179.378 176.870 -0.068 0.000 1.104 16 L CA 1.195 55.954 54.840 -0.135 0.000 0.804 16 L CB -0.527 41.323 42.059 -0.348 0.000 0.937 16 L HN 0.352 nan 8.230 nan 0.000 0.450 17 S N -0.603 114.964 115.700 -0.221 0.000 2.493 17 S HA -0.155 4.294 4.470 -0.034 0.000 0.243 17 S C 1.720 176.130 174.600 -0.318 0.000 0.991 17 S CA 1.128 59.144 58.200 -0.305 0.000 0.957 17 S CB -0.365 62.553 63.200 -0.470 0.000 0.756 17 S HN 0.384 nan 8.310 nan 0.000 0.521 18 F N 0.514 120.498 119.950 0.057 0.000 2.530 18 F HA 0.423 4.929 4.527 -0.035 0.000 0.292 18 F C 0.728 176.613 175.800 0.142 0.000 1.109 18 F CA -0.538 57.517 58.000 0.092 0.000 1.450 18 F CB -0.416 38.634 39.000 0.083 0.000 1.114 18 F HN 0.139 nan 8.300 nan 0.000 0.560 19 L N 4.830 126.174 121.223 0.202 0.000 2.698 19 L HA 0.076 4.396 4.340 -0.034 0.000 0.272 19 L C -1.947 174.941 176.870 0.031 0.000 1.154 19 L CA -2.199 52.564 54.840 -0.129 0.000 0.964 19 L CB -0.696 41.099 42.059 -0.440 0.000 1.272 19 L HN -0.162 nan 8.230 nan 0.000 0.483 20 P HA -0.045 nan 4.420 nan 0.000 0.260 20 P C 0.474 177.871 177.300 0.161 0.000 1.172 20 P CA 0.239 63.437 63.100 0.164 0.000 0.760 20 P CB 0.373 32.200 31.700 0.212 0.000 0.773 21 S N 1.456 117.272 115.700 0.193 0.000 2.574 21 S HA -0.160 4.290 4.470 -0.034 0.000 0.261 21 S C 0.914 175.621 174.600 0.178 0.000 0.973 21 S CA 1.429 59.751 58.200 0.203 0.000 0.964 21 S CB -0.891 62.382 63.200 0.121 0.000 0.744 21 S HN 0.742 nan 8.310 nan 0.000 0.536 22 D N -1.318 119.172 120.400 0.150 0.000 2.567 22 D HA 0.020 4.639 4.640 -0.034 0.000 0.268 22 D C 0.800 177.152 176.300 0.085 0.000 1.448 22 D CA -0.455 53.610 54.000 0.108 0.000 0.811 22 D CB -0.813 40.044 40.800 0.094 0.000 1.192 22 D HN 0.444 nan 8.370 nan 0.000 0.488 23 F N 1.450 121.297 119.950 -0.173 0.000 2.206 23 F HA 0.211 4.768 4.527 0.051 0.000 0.298 23 F C 0.197 175.783 175.800 -0.357 0.000 1.090 23 F CA 0.152 57.950 58.000 -0.337 0.000 1.323 23 F CB 0.076 38.679 39.000 -0.661 0.000 1.028 23 F HN -0.327 nan 8.300 nan 0.000 0.492 24 F N 2.831 122.425 119.950 -0.594 0.000 2.578 24 F HA 0.207 4.669 4.527 -0.108 0.000 0.376 24 F C -1.677 173.877 175.800 -0.409 0.000 1.085 24 F CA -2.156 55.410 58.000 -0.723 0.000 1.260 24 F CB -0.691 38.037 39.000 -0.452 0.000 1.095 24 F HN -0.130 nan 8.300 nan 0.000 0.573 25 P HA -0.010 nan 4.420 nan 0.000 0.270 25 P C -0.422 176.863 177.300 -0.024 0.000 1.221 25 P CA -0.310 62.752 63.100 -0.063 0.000 0.788 25 P CB 0.350 32.039 31.700 -0.018 0.000 0.904 26 S N -0.272 115.413 115.700 -0.026 0.000 2.596 26 S HA 0.048 4.497 4.470 -0.034 0.000 0.260 26 S C 1.368 175.915 174.600 -0.088 0.000 1.336 26 S CA -0.554 57.620 58.200 -0.042 0.000 0.993 26 S CB -0.138 63.050 63.200 -0.021 0.000 0.923 26 S HN 0.189 nan 8.310 nan 0.000 0.567 27 V N 1.856 121.668 119.914 -0.170 0.000 2.295 27 V HA -0.177 3.923 4.120 -0.034 0.000 0.246 27 V C 2.956 178.925 176.094 -0.207 0.000 1.049 27 V CA 1.986 64.089 62.300 -0.327 0.000 1.024 27 V CB -1.033 30.347 31.823 -0.739 0.000 0.648 27 V HN 0.780 nan 8.190 nan 0.000 0.447 28 R N -0.128 120.312 120.500 -0.100 0.000 2.091 28 R HA -0.185 4.134 4.340 -0.034 0.000 0.238 28 R C 2.071 178.356 176.300 -0.025 0.000 1.136 28 R CA 1.849 57.931 56.100 -0.030 0.000 0.959 28 R CB -0.631 29.679 30.300 0.018 0.000 0.856 28 R HN 0.518 nan 8.270 nan 0.000 0.437 29 D N 0.820 121.204 120.400 -0.025 0.000 2.097 29 D HA -0.106 4.513 4.640 -0.034 0.000 0.195 29 D C 2.089 178.383 176.300 -0.010 0.000 0.989 29 D CA 0.940 54.932 54.000 -0.013 0.000 0.827 29 D CB -0.262 40.533 40.800 -0.009 0.000 0.966 29 D HN 0.108 nan 8.370 nan 0.000 0.456 30 L N 0.255 121.468 121.223 -0.016 0.000 2.043 30 L HA -0.191 4.129 4.340 -0.034 0.000 0.212 30 L C 2.563 179.430 176.870 -0.004 0.000 1.075 30 L CA 0.798 55.640 54.840 0.004 0.000 0.752 30 L CB -0.369 41.690 42.059 -0.001 0.000 0.891 30 L HN 0.086 nan 8.230 nan 0.000 0.432 31 L N -0.767 120.437 121.223 -0.031 0.000 2.056 31 L HA -0.215 4.105 4.340 -0.034 0.000 0.207 31 L C 2.227 179.103 176.870 0.010 0.000 1.078 31 L CA 1.031 55.866 54.840 -0.008 0.000 0.749 31 L CB -0.623 41.427 42.059 -0.015 0.000 0.901 31 L HN 0.269 nan 8.230 nan 0.000 0.433 32 D N -0.534 119.868 120.400 0.003 0.000 2.117 32 D HA -0.147 4.472 4.640 -0.034 0.000 0.197 32 D C 2.186 178.481 176.300 -0.008 0.000 0.987 32 D CA 1.551 55.552 54.000 0.001 0.000 0.829 32 D CB -0.224 40.575 40.800 -0.002 0.000 0.961 32 D HN 0.215 nan 8.370 nan 0.000 0.460 33 T N 0.497 115.046 114.554 -0.009 0.000 2.746 33 T HA -0.113 4.217 4.350 -0.034 0.000 0.267 33 T C 1.990 176.684 174.700 -0.011 0.000 1.039 33 T CA 1.455 63.541 62.100 -0.025 0.000 1.142 33 T CB -0.275 68.583 68.868 -0.015 0.000 0.866 33 T HN 0.195 nan 8.240 nan 0.000 0.444 34 A N 1.296 124.141 122.820 0.042 0.000 1.933 34 A HA 0.182 4.482 4.320 -0.034 0.000 0.218 34 A C 2.600 180.236 177.584 0.086 0.000 1.175 34 A CA 1.769 53.877 52.037 0.118 0.000 0.628 34 A CB -0.976 18.082 19.000 0.098 0.000 0.814 34 A HN 0.507 nan 8.150 nan 0.000 0.444 35 A N -0.091 122.751 122.820 0.037 0.000 1.873 35 A HA 0.223 4.522 4.320 -0.034 0.000 0.215 35 A C 2.532 180.101 177.584 -0.024 0.000 1.186 35 A CA 1.930 53.980 52.037 0.022 0.000 0.616 35 A CB -1.131 17.880 19.000 0.018 0.000 0.823 35 A HN 1.062 nan 8.150 nan 0.000 0.442 36 A N -0.759 122.030 122.820 -0.053 0.000 1.917 36 A HA -0.054 4.246 4.320 -0.034 0.000 0.219 36 A C 1.980 179.460 177.584 -0.174 0.000 1.182 36 A CA 1.977 53.959 52.037 -0.092 0.000 0.633 36 A CB -0.453 18.494 19.000 -0.088 0.000 0.819 36 A HN 0.416 nan 8.150 nan 0.000 0.448 37 L N -3.426 117.623 121.223 -0.290 0.000 2.253 37 L HA 0.122 4.442 4.340 -0.034 0.000 0.205 37 L C 1.112 177.543 176.870 -0.732 0.000 1.078 37 L CA 1.264 55.716 54.840 -0.647 0.000 0.805 37 L CB -0.430 40.971 42.059 -1.098 0.000 0.963 37 L HN 0.477 nan 8.230 nan 0.000 0.459 38 Y N -2.018 118.269 120.300 -0.022 0.000 2.707 38 Y HA 0.312 4.837 4.550 -0.042 0.000 0.249 38 Y C 1.954 177.876 175.900 0.037 0.000 1.166 38 Y CA -0.638 57.473 58.100 0.019 0.000 1.184 38 Y CB -0.246 38.221 38.460 0.011 0.000 1.240 38 Y HN -0.042 nan 8.280 nan 0.000 0.547 39 R N 1.060 121.624 120.500 0.107 0.000 2.094 39 R HA -0.194 4.126 4.340 -0.034 0.000 0.239 39 R C 0.951 177.301 176.300 0.083 0.000 1.137 39 R CA 2.572 58.721 56.100 0.083 0.000 0.943 39 R CB -0.058 30.264 30.300 0.037 0.000 0.850 39 R HN 0.257 nan 8.270 nan 0.000 0.433 40 D N 0.003 120.444 120.400 0.067 0.000 2.117 40 D HA -0.109 4.510 4.640 -0.034 0.000 0.198 40 D C 1.758 178.092 176.300 0.056 0.000 0.982 40 D CA 1.451 55.479 54.000 0.047 0.000 0.828 40 D CB -0.262 40.554 40.800 0.028 0.000 0.967 40 D HN 0.432 nan 8.370 nan 0.000 0.464 41 A N 0.808 123.686 122.820 0.097 0.000 1.930 41 A HA -0.088 4.211 4.320 -0.034 0.000 0.217 41 A C 2.398 180.034 177.584 0.087 0.000 1.175 41 A CA 0.752 52.830 52.037 0.068 0.000 0.627 41 A CB -0.716 18.363 19.000 0.132 0.000 0.815 41 A HN 0.173 nan 8.150 nan 0.000 0.443 42 L N -0.718 120.603 121.223 0.164 0.000 2.083 42 L HA -0.167 4.153 4.340 -0.034 0.000 0.209 42 L C 2.198 179.113 176.870 0.075 0.000 1.083 42 L CA 1.507 56.433 54.840 0.143 0.000 0.752 42 L CB -0.424 41.717 42.059 0.137 0.000 0.899 42 L HN 0.460 nan 8.230 nan 0.000 0.433 43 E N -0.474 119.760 120.200 0.057 0.000 2.489 43 E HA 0.004 4.334 4.350 -0.034 0.000 0.193 43 E C 0.847 177.454 176.600 0.011 0.000 1.057 43 E CA -0.002 56.418 56.400 0.032 0.000 0.866 43 E CB 0.268 29.985 29.700 0.029 0.000 0.916 43 E HN 0.411 nan 8.360 nan 0.000 0.500 44 S N 1.477 117.179 115.700 0.003 0.000 2.603 44 S HA 0.156 4.605 4.470 -0.034 0.000 0.268 44 S C -1.526 173.047 174.600 -0.044 0.000 1.317 44 S CA -1.208 56.979 58.200 -0.023 0.000 1.012 44 S CB 0.918 64.098 63.200 -0.035 0.000 0.926 44 S HN -0.125 nan 8.310 nan 0.000 0.539 45 P HA 0.211 nan 4.420 nan 0.000 0.253 45 P C -0.346 176.868 177.300 -0.143 0.000 1.281 45 P CA 0.215 63.264 63.100 -0.085 0.000 0.792 45 P CB -0.094 31.566 31.700 -0.066 0.000 1.193 46 E N -1.023 119.093 120.200 -0.139 0.000 2.222 46 E HA 0.200 4.530 4.350 -0.034 0.000 0.267 46 E C 0.894 177.387 176.600 -0.179 0.000 0.963 46 E CA -0.831 55.456 56.400 -0.188 0.000 0.837 46 E CB 0.901 30.534 29.700 -0.113 0.000 1.183 46 E HN 0.080 nan 8.360 nan 0.000 0.403 47 H N 0.680 119.722 119.070 -0.047 0.000 2.387 47 H HA -0.125 4.410 4.556 -0.035 0.000 0.299 47 H C 1.163 176.438 175.328 -0.090 0.000 1.090 47 H CA 1.191 57.217 56.048 -0.037 0.000 1.332 47 H CB -0.115 29.637 29.762 -0.016 0.000 1.386 47 H HN 0.664 nan 8.280 nan 0.000 0.516 48 C N -0.667 118.614 119.300 -0.032 0.000 5.885 48 C HA -0.250 4.190 4.460 -0.034 0.000 0.328 48 C C 1.154 176.112 174.990 -0.054 0.000 2.433 48 C CA 1.428 60.319 59.018 -0.213 0.000 2.197 48 C CB -1.734 25.534 27.740 -0.786 0.000 3.236 48 C HN 0.801 nan 8.230 nan 0.000 0.260 49 S N -1.803 113.946 115.700 0.081 0.000 2.633 49 S HA 0.505 4.955 4.470 -0.034 0.000 0.271 49 S C -2.703 172.017 174.600 0.200 0.000 1.112 49 S CA -0.124 58.188 58.200 0.187 0.000 0.828 49 S CB 1.164 64.558 63.200 0.322 0.000 1.086 49 S HN -0.053 nan 8.310 nan 0.000 0.461 50 P HA -0.080 nan 4.420 nan 0.000 0.218 50 P C 1.240 178.684 177.300 0.241 0.000 1.148 50 P CA 1.367 64.561 63.100 0.156 0.000 0.822 50 P CB -0.169 31.573 31.700 0.070 0.000 0.784 51 H N -2.005 117.241 119.070 0.294 0.000 2.389 51 H HA -0.090 4.446 4.556 -0.034 0.000 0.299 51 H C 2.111 177.314 175.328 -0.207 0.000 1.081 51 H CA 1.205 57.228 56.048 -0.042 0.000 1.345 51 H CB -0.664 29.020 29.762 -0.129 0.000 1.393 51 H HN 0.370 nan 8.280 nan 0.000 0.520 52 H N -0.010 119.064 119.070 0.007 0.000 2.326 52 H HA -0.067 4.471 4.556 -0.029 0.000 0.301 52 H C 2.098 177.402 175.328 -0.040 0.000 1.081 52 H CA 1.680 57.699 56.048 -0.049 0.000 1.334 52 H CB -0.061 29.692 29.762 -0.016 0.000 1.385 52 H HN 0.271 nan 8.280 nan 0.000 0.504 53 T N 1.072 115.708 114.554 0.137 0.000 2.665 53 T HA -0.173 4.157 4.350 -0.034 0.000 0.268 53 T C 2.313 177.014 174.700 0.001 0.000 1.035 53 T CA 1.431 63.584 62.100 0.087 0.000 1.151 53 T CB -0.470 68.458 68.868 0.099 0.000 0.862 53 T HN 0.443 nan 8.240 nan 0.000 0.438 54 A N 1.079 123.850 122.820 -0.081 0.000 1.898 54 A HA 0.012 4.312 4.320 -0.034 0.000 0.216 54 A C 2.240 179.631 177.584 -0.322 0.000 1.181 54 A CA 1.210 53.096 52.037 -0.251 0.000 0.620 54 A CB -0.759 17.912 19.000 -0.549 0.000 0.819 54 A HN 0.394 nan 8.150 nan 0.000 0.442 55 L N -0.061 120.952 121.223 -0.349 0.000 2.083 55 L HA -0.094 4.226 4.340 -0.034 0.000 0.209 55 L C 2.355 179.190 176.870 -0.057 0.000 1.083 55 L CA 1.796 56.515 54.840 -0.202 0.000 0.752 55 L CB -0.736 41.210 42.059 -0.189 0.000 0.899 55 L HN 0.354 nan 8.230 nan 0.000 0.433 56 R N -0.877 119.608 120.500 -0.025 0.000 2.096 56 R HA -0.189 4.130 4.340 -0.034 0.000 0.240 56 R C 2.192 178.518 176.300 0.043 0.000 1.139 56 R CA 1.841 57.959 56.100 0.028 0.000 0.952 56 R CB -0.333 29.994 30.300 0.046 0.000 0.854 56 R HN 0.503 nan 8.270 nan 0.000 0.436 57 Q N -0.131 119.687 119.800 0.031 0.000 2.083 57 Q HA -0.023 4.296 4.340 -0.034 0.000 0.198 57 Q C 2.165 178.230 176.000 0.108 0.000 0.969 57 Q CA 1.498 57.336 55.803 0.059 0.000 0.838 57 Q CB -0.393 28.370 28.738 0.041 0.000 0.900 57 Q HN 0.337 nan 8.270 nan 0.000 0.436 58 A N 1.514 124.393 122.820 0.099 0.000 1.883 58 A HA -0.166 4.133 4.320 -0.034 0.000 0.217 58 A C 2.249 180.003 177.584 0.283 0.000 1.186 58 A CA 1.295 53.457 52.037 0.208 0.000 0.624 58 A CB -0.786 18.287 19.000 0.122 0.000 0.822 58 A HN 0.303 nan 8.150 nan 0.000 0.444 59 I N -0.489 120.186 120.570 0.176 0.000 2.163 59 I HA -0.295 3.855 4.170 -0.034 0.000 0.243 59 I C 2.432 178.665 176.117 0.194 0.000 1.085 59 I CA 1.443 62.847 61.300 0.174 0.000 1.347 59 I CB -0.412 37.653 38.000 0.107 0.000 1.044 59 I HN 0.303 nan 8.210 nan 0.000 0.408 60 L N -0.297 121.012 121.223 0.143 0.000 2.093 60 L HA -0.248 4.072 4.340 -0.034 0.000 0.208 60 L C 2.849 179.784 176.870 0.108 0.000 1.085 60 L CA 0.927 55.832 54.840 0.109 0.000 0.755 60 L CB -0.606 41.499 42.059 0.076 0.000 0.904 60 L HN 0.471 nan 8.230 nan 0.000 0.435 61 C N -0.111 119.285 119.300 0.161 0.000 2.413 61 C HA -0.260 4.180 4.460 -0.034 0.000 0.276 61 C C 2.745 177.753 174.990 0.031 0.000 1.236 61 C CA 0.684 59.797 59.018 0.157 0.000 1.735 61 C CB -1.023 26.924 27.740 0.345 0.000 2.031 61 C HN 0.776 nan 8.230 nan 0.000 0.474 62 W N 1.278 122.494 121.300 -0.141 0.000 2.355 62 W HA 0.002 4.693 4.660 0.052 0.000 0.309 62 W C 2.194 178.607 176.519 -0.177 0.000 1.206 62 W CA 1.634 58.776 57.345 -0.337 0.000 1.284 62 W CB -0.951 28.374 29.460 -0.225 0.000 1.145 62 W HN 0.486 nan 8.180 nan 0.000 0.502 63 G N 0.831 109.650 108.800 0.032 0.000 2.476 63 G HA2 -0.343 3.597 3.960 -0.034 0.000 0.218 63 G HA3 -0.343 3.597 3.960 -0.034 0.000 0.218 63 G C 1.196 176.014 174.900 -0.137 0.000 1.164 63 G CA 1.473 46.550 45.100 -0.038 0.000 0.768 63 G HN 0.222 nan 8.290 nan 0.000 0.560 64 D N 0.492 120.824 120.400 -0.113 0.000 2.097 64 D HA -0.067 4.553 4.640 -0.034 0.000 0.195 64 D C 2.702 178.891 176.300 -0.185 0.000 0.989 64 D CA 0.588 54.520 54.000 -0.113 0.000 0.827 64 D CB -0.275 40.484 40.800 -0.068 0.000 0.966 64 D HN 0.305 nan 8.370 nan 0.000 0.456 65 L N 0.211 121.253 121.223 -0.302 0.000 2.046 65 L HA -0.167 4.153 4.340 -0.034 0.000 0.208 65 L C 2.559 179.192 176.870 -0.395 0.000 1.077 65 L CA 0.806 55.423 54.840 -0.372 0.000 0.747 65 L CB -0.282 41.426 42.059 -0.585 0.000 0.896 65 L HN 0.030 nan 8.230 nan 0.000 0.432 66 M N -1.020 118.259 119.600 -0.535 0.000 2.254 66 M HA -0.122 4.338 4.480 -0.034 0.000 0.265 66 M C 2.347 178.541 176.300 -0.176 0.000 1.066 66 M CA 1.635 56.697 55.300 -0.397 0.000 1.123 66 M CB -1.307 31.038 32.600 -0.424 0.000 1.388 66 M HN 0.198 nan 8.290 nan 0.000 0.425 67 T N 1.397 115.868 114.554 -0.138 0.000 2.777 67 T HA -0.110 4.220 4.350 -0.034 0.000 0.266 67 T C 1.811 176.522 174.700 0.018 0.000 1.040 67 T CA 1.106 63.183 62.100 -0.039 0.000 1.141 67 T CB -0.278 68.566 68.868 -0.040 0.000 0.868 67 T HN 0.256 nan 8.240 nan 0.000 0.444 68 L N 1.542 122.747 121.223 -0.029 0.000 2.027 68 L HA 0.163 4.482 4.340 -0.034 0.000 0.206 68 L C 2.574 179.493 176.870 0.083 0.000 1.074 68 L CA 1.956 56.808 54.840 0.020 0.000 0.745 68 L CB -1.123 40.909 42.059 -0.045 0.000 0.898 68 L HN 0.190 nan 8.230 nan 0.000 0.433 69 A N -1.640 121.179 122.820 -0.001 0.000 1.933 69 A HA -0.236 4.064 4.320 -0.034 0.000 0.218 69 A C 2.456 180.063 177.584 0.038 0.000 1.175 69 A CA 2.257 54.303 52.037 0.015 0.000 0.628 69 A CB -1.310 17.668 19.000 -0.037 0.000 0.814 69 A HN 0.550 nan 8.150 nan 0.000 0.444 70 T N -2.709 111.863 114.554 0.030 0.000 2.904 70 T HA -0.161 4.168 4.350 -0.034 0.000 0.267 70 T C 1.502 176.239 174.700 0.061 0.000 1.059 70 T CA 1.576 63.693 62.100 0.029 0.000 1.137 70 T CB -0.329 68.549 68.868 0.016 0.000 0.879 70 T HN 0.636 nan 8.240 nan 0.000 0.467 71 W N 1.182 122.455 121.300 -0.045 0.000 2.354 71 W HA -0.116 4.522 4.660 -0.037 0.000 0.315 71 W C 2.119 178.619 176.519 -0.032 0.000 1.206 71 W CA 1.369 58.693 57.345 -0.035 0.000 1.290 71 W CB -0.618 28.820 29.460 -0.037 0.000 1.152 71 W HN 0.022 nan 8.180 nan 0.000 0.489 72 V N 1.173 121.236 119.914 0.250 0.000 2.287 72 V HA -0.281 3.819 4.120 -0.034 0.000 0.248 72 V C 2.424 178.449 176.094 -0.115 0.000 1.053 72 V CA 2.192 64.536 62.300 0.072 0.000 1.027 72 V CB -1.757 30.159 31.823 0.155 0.000 0.646 72 V HN 0.454 nan 8.190 nan 0.000 0.447 73 G N -0.889 107.870 108.800 -0.068 0.000 2.422 73 G HA2 -0.226 3.714 3.960 -0.034 0.000 0.218 73 G HA3 -0.226 3.714 3.960 -0.034 0.000 0.218 73 G C 1.679 176.496 174.900 -0.138 0.000 1.146 73 G CA 1.520 46.571 45.100 -0.082 0.000 0.769 73 G HN 0.488 nan 8.290 nan 0.000 0.547 74 T N 0.639 115.074 114.554 -0.197 0.000 2.942 74 T HA -0.018 4.311 4.350 -0.034 0.000 0.265 74 T C 2.188 176.703 174.700 -0.309 0.000 1.062 74 T CA 0.966 62.933 62.100 -0.221 0.000 1.139 74 T CB -0.058 68.671 68.868 -0.231 0.000 0.883 74 T HN 0.227 nan 8.240 nan 0.000 0.468 75 N N 0.690 119.087 118.700 -0.504 0.000 2.499 75 N HA 0.196 4.915 4.740 -0.034 0.000 0.182 75 N C 0.911 176.185 175.510 -0.394 0.000 1.034 75 N CA 0.433 53.129 53.050 -0.589 0.000 0.882 75 N CB 0.302 38.073 38.487 -1.194 0.000 1.125 75 N HN 0.296 nan 8.380 nan 0.000 0.436 76 L N 2.088 123.114 121.223 -0.330 0.000 2.912 76 L HA 0.299 4.618 4.340 -0.034 0.000 0.240 76 L C -0.220 176.584 176.870 -0.110 0.000 1.262 76 L CA -0.074 54.664 54.840 -0.169 0.000 1.058 76 L CB -0.357 41.646 42.059 -0.092 0.000 1.383 76 L HN 0.216 nan 8.230 nan 0.000 0.512 77 E N -1.150 118.979 120.200 -0.119 0.000 2.365 77 E HA 0.075 4.404 4.350 -0.034 0.000 0.280 77 E C -1.498 175.055 176.600 -0.078 0.000 1.188 77 E CA -0.635 55.717 56.400 -0.080 0.000 0.931 77 E CB 0.723 30.387 29.700 -0.060 0.000 1.201 77 E HN -0.068 nan 8.360 nan 0.000 0.423 78 D N 1.042 121.407 120.400 -0.058 0.000 3.868 78 D HA 0.229 4.849 4.640 -0.034 0.000 0.283 78 D C -2.429 173.849 176.300 -0.036 0.000 1.439 78 D CA -0.814 53.157 54.000 -0.050 0.000 0.760 78 D CB 0.619 41.386 40.800 -0.055 0.000 1.335 78 D HN 0.232 nan 8.370 nan 0.000 0.737 79 P HA 0.227 nan 4.420 nan 0.000 0.271 79 P C 0.530 177.818 177.300 -0.020 0.000 1.601 79 P CA 0.668 63.755 63.100 -0.022 0.000 0.856 79 P CB -0.463 31.225 31.700 -0.020 0.000 1.820 80 A N -0.454 122.351 122.820 -0.024 0.000 2.723 80 A HA -0.258 4.042 4.320 -0.034 0.000 0.305 80 A C 1.312 178.886 177.584 -0.017 0.000 1.513 80 A CA 1.480 53.504 52.037 -0.021 0.000 0.925 80 A CB -2.328 16.664 19.000 -0.015 0.000 0.956 80 A HN 0.367 nan 8.150 nan 0.000 0.508 81 S N -0.797 114.890 115.700 -0.021 0.000 2.602 81 S HA 0.186 4.636 4.470 -0.034 0.000 0.246 81 S C 1.221 175.808 174.600 -0.022 0.000 1.009 81 S CA -0.044 58.147 58.200 -0.016 0.000 1.052 81 S CB 0.099 63.290 63.200 -0.015 0.000 0.778 81 S HN 0.624 nan 8.310 nan 0.000 0.455 82 R N 1.589 122.072 120.500 -0.028 0.000 2.350 82 R HA -0.137 4.183 4.340 -0.034 0.000 0.246 82 R C 0.225 176.512 176.300 -0.021 0.000 1.182 82 R CA 1.150 57.228 56.100 -0.036 0.000 1.030 82 R CB -0.112 30.167 30.300 -0.036 0.000 0.861 82 R HN 0.479 nan 8.270 nan 0.000 0.483 83 D N -0.736 119.660 120.400 -0.006 0.000 2.500 83 D HA -0.003 4.616 4.640 -0.034 0.000 0.217 83 D C 1.503 177.816 176.300 0.023 0.000 1.159 83 D CA -0.151 53.854 54.000 0.009 0.000 0.828 83 D CB 0.235 41.044 40.800 0.015 0.000 1.039 83 D HN 0.152 nan 8.370 nan 0.000 0.512 84 L N 0.968 122.201 121.223 0.018 0.000 1.978 84 L HA -0.114 4.206 4.340 -0.034 0.000 0.218 84 L C 0.852 177.759 176.870 0.061 0.000 1.075 84 L CA 1.437 56.295 54.840 0.031 0.000 0.767 84 L CB 0.173 42.236 42.059 0.007 0.000 0.890 84 L HN -0.107 nan 8.230 nan 0.000 0.434 85 V N 0.294 120.234 119.914 0.043 0.000 2.333 85 V HA 0.415 4.515 4.120 -0.034 0.000 0.274 85 V C 0.488 176.619 176.094 0.063 0.000 1.028 85 V CA 0.274 62.620 62.300 0.077 0.000 0.851 85 V CB 1.054 32.893 31.823 0.027 0.000 1.000 85 V HN 0.354 nan 8.190 nan 0.000 0.456 86 V N 3.860 123.822 119.914 0.079 0.000 0.477 86 V HA -0.185 3.915 4.120 -0.034 0.000 0.092 86 V C 1.895 178.014 176.094 0.043 0.000 2.554 86 V CA 1.325 63.635 62.300 0.017 0.000 3.718 86 V CB -1.492 30.337 31.823 0.010 0.000 0.991 86 V HN 0.708 nan 8.190 nan 0.000 1.041 87 S N -0.359 115.382 115.700 0.069 0.000 2.382 87 S HA -0.206 4.243 4.470 -0.034 0.000 0.228 87 S C 1.441 176.097 174.600 0.094 0.000 1.027 87 S CA 2.356 60.602 58.200 0.077 0.000 0.991 87 S CB -0.304 62.941 63.200 0.075 0.000 0.823 87 S HN 0.731 nan 8.310 nan 0.000 0.469 88 Y N 2.278 122.584 120.300 0.010 0.000 2.224 88 Y HA -0.137 4.398 4.550 -0.025 0.000 0.289 88 Y C 2.058 177.966 175.900 0.014 0.000 1.146 88 Y CA 0.994 59.102 58.100 0.012 0.000 1.182 88 Y CB -0.404 38.057 38.460 0.002 0.000 0.983 88 Y HN 0.031 nan 8.280 nan 0.000 0.524 89 V N 0.791 120.622 119.914 -0.139 0.000 2.323 89 V HA -0.293 3.807 4.120 -0.034 0.000 0.244 89 V C 1.964 178.004 176.094 -0.090 0.000 1.041 89 V CA 2.231 64.382 62.300 -0.249 0.000 1.025 89 V CB -0.840 30.812 31.823 -0.284 0.000 0.656 89 V HN 0.454 nan 8.190 nan 0.000 0.451 90 N N -0.407 118.316 118.700 0.037 0.000 2.036 90 N HA -0.208 4.511 4.740 -0.034 0.000 0.195 90 N C 1.907 177.466 175.510 0.082 0.000 1.037 90 N CA 1.982 55.143 53.050 0.185 0.000 0.855 90 N CB -0.240 38.341 38.487 0.156 0.000 1.033 90 N HN 0.368 nan 8.380 nan 0.000 0.423 91 T N 0.413 114.969 114.554 0.003 0.000 2.708 91 T HA -0.046 4.284 4.350 -0.034 0.000 0.266 91 T C 1.385 176.037 174.700 -0.080 0.000 1.037 91 T CA 1.041 63.129 62.100 -0.021 0.000 1.146 91 T CB -0.187 68.679 68.868 -0.004 0.000 0.865 91 T HN 0.310 nan 8.240 nan 0.000 0.435 92 N N -0.166 118.386 118.700 -0.247 0.000 2.392 92 N HA 0.089 4.808 4.740 -0.034 0.000 0.177 92 N C 1.161 176.605 175.510 -0.111 0.000 1.066 92 N CA 0.348 53.252 53.050 -0.243 0.000 0.895 92 N CB 0.709 38.900 38.487 -0.494 0.000 0.988 92 N HN 0.136 nan 8.380 nan 0.000 0.457 93 V N -0.267 119.622 119.914 -0.040 0.000 3.382 93 V HA 0.234 4.334 4.120 -0.034 0.000 0.296 93 V C 1.737 178.043 176.094 0.354 0.000 1.529 93 V CA 0.224 62.617 62.300 0.155 0.000 1.048 93 V CB 0.499 32.405 31.823 0.139 0.000 0.878 93 V HN 0.179 nan 8.190 nan 0.000 0.442 94 G N 0.658 109.621 108.800 0.272 0.000 2.440 94 G HA2 -0.255 3.684 3.960 -0.034 0.000 0.218 94 G HA3 -0.255 3.684 3.960 -0.034 0.000 0.218 94 G C 1.351 176.283 174.900 0.054 0.000 1.154 94 G CA 1.488 46.716 45.100 0.214 0.000 0.767 94 G HN 0.469 nan 8.290 nan 0.000 0.552 95 L N 0.858 122.094 121.223 0.022 0.000 2.027 95 L HA 0.078 4.398 4.340 -0.034 0.000 0.206 95 L C 2.663 179.450 176.870 -0.139 0.000 1.074 95 L CA 2.466 57.251 54.840 -0.092 0.000 0.745 95 L CB -0.566 41.459 42.059 -0.057 0.000 0.898 95 L HN 0.240 nan 8.230 nan 0.000 0.433 96 K N -0.937 119.449 120.400 -0.025 0.000 2.044 96 K HA -0.260 4.040 4.320 -0.034 0.000 0.210 96 K C 2.132 178.626 176.600 -0.176 0.000 1.049 96 K CA 2.289 58.531 56.287 -0.077 0.000 0.927 96 K CB -0.469 32.031 32.500 -0.001 0.000 0.713 96 K HN 0.357 nan 8.250 nan 0.000 0.443 97 F N 0.854 120.769 119.950 -0.059 0.000 2.259 97 F HA 0.012 4.506 4.527 -0.055 0.000 0.298 97 F C 2.551 178.220 175.800 -0.219 0.000 1.088 97 F CA 0.857 58.800 58.000 -0.095 0.000 1.358 97 F CB -0.002 38.953 39.000 -0.075 0.000 1.040 97 F HN -0.011 nan 8.300 nan 0.000 0.505 98 R N 0.095 120.489 120.500 -0.176 0.000 2.092 98 R HA -0.163 4.157 4.340 -0.034 0.000 0.231 98 R C 2.098 178.158 176.300 -0.400 0.000 1.119 98 R CA 1.438 57.362 56.100 -0.293 0.000 0.970 98 R CB -0.464 29.631 30.300 -0.340 0.000 0.864 98 R HN 0.414 nan 8.270 nan 0.000 0.440 99 Q N 0.394 119.839 119.800 -0.592 0.000 2.050 99 Q HA -0.170 4.150 4.340 -0.034 0.000 0.202 99 Q C 2.180 178.264 176.000 0.140 0.000 0.980 99 Q CA 1.261 56.767 55.803 -0.494 0.000 0.840 99 Q CB -0.202 28.303 28.738 -0.388 0.000 0.898 99 Q HN 0.183 nan 8.270 nan 0.000 0.424 100 L N 0.512 121.795 121.223 0.100 0.000 2.056 100 L HA -0.139 4.181 4.340 -0.034 0.000 0.207 100 L C 1.876 178.927 176.870 0.302 0.000 1.078 100 L CA 1.587 56.552 54.840 0.209 0.000 0.749 100 L CB -0.288 41.722 42.059 -0.080 0.000 0.901 100 L HN 0.158 nan 8.230 nan 0.000 0.433 101 L N -2.014 119.324 121.223 0.193 0.000 2.044 101 L HA -0.174 4.145 4.340 -0.034 0.000 0.205 101 L C 2.405 179.410 176.870 0.226 0.000 1.075 101 L CA 1.645 56.591 54.840 0.177 0.000 0.747 101 L CB -0.889 41.219 42.059 0.081 0.000 0.903 101 L HN 0.518 nan 8.230 nan 0.000 0.435 102 W N 0.670 122.015 121.300 0.074 0.000 2.338 102 W HA -0.322 4.303 4.660 -0.058 0.000 0.304 102 W C 2.466 179.076 176.519 0.152 0.000 1.212 102 W CA 1.513 58.933 57.345 0.126 0.000 1.264 102 W CB -0.398 29.209 29.460 0.245 0.000 1.142 102 W HN 0.106 nan 8.180 nan 0.000 0.512 103 F N 0.985 121.128 119.950 0.321 0.000 2.043 103 F HA -0.335 4.165 4.527 -0.045 0.000 0.297 103 F C 2.762 178.355 175.800 -0.345 0.000 1.121 103 F CA 2.773 60.759 58.000 -0.023 0.000 1.199 103 F CB -1.165 37.923 39.000 0.147 0.000 0.968 103 F HN -0.059 nan 8.300 nan 0.000 0.478 104 H N 0.162 119.125 119.070 -0.178 0.000 2.387 104 H HA -0.105 4.428 4.556 -0.039 0.000 0.299 104 H C 2.520 177.536 175.328 -0.519 0.000 1.090 104 H CA 2.070 57.867 56.048 -0.419 0.000 1.332 104 H CB -0.602 29.043 29.762 -0.196 0.000 1.386 104 H HN 0.360 nan 8.280 nan 0.000 0.516 105 I N 0.362 120.778 120.570 -0.257 0.000 2.226 105 I HA -0.222 3.928 4.170 -0.034 0.000 0.245 105 I C 2.403 178.290 176.117 -0.382 0.000 1.100 105 I CA 0.972 62.115 61.300 -0.262 0.000 1.374 105 I CB -0.153 37.784 38.000 -0.105 0.000 1.057 105 I HN 0.058 nan 8.210 nan 0.000 0.413 106 S N -0.311 115.047 115.700 -0.571 0.000 2.402 106 S HA -0.153 4.297 4.470 -0.034 0.000 0.229 106 S C 2.113 176.448 174.600 -0.440 0.000 1.021 106 S CA 1.038 58.919 58.200 -0.532 0.000 0.974 106 S CB -0.380 62.217 63.200 -1.005 0.000 0.800 106 S HN 0.483 nan 8.310 nan 0.000 0.484 107 C N 1.249 120.129 119.300 -0.699 0.000 2.435 107 C HA 0.109 4.548 4.460 -0.034 0.000 0.279 107 C C 2.427 177.060 174.990 -0.595 0.000 1.321 107 C CA 0.391 58.961 59.018 -0.747 0.000 1.752 107 C CB -1.379 25.554 27.740 -1.345 0.000 1.959 107 C HN 0.533 nan 8.230 nan 0.000 0.500 108 L N -0.137 120.734 121.223 -0.587 0.000 2.109 108 L HA -0.092 4.227 4.340 -0.034 0.000 0.207 108 L C 2.667 179.397 176.870 -0.234 0.000 1.086 108 L CA 1.478 56.047 54.840 -0.450 0.000 0.760 108 L CB -0.862 40.728 42.059 -0.781 0.000 0.910 108 L HN 0.318 nan 8.230 nan 0.000 0.437 109 T N -0.697 113.690 114.554 -0.278 0.000 2.770 109 T HA -0.073 4.257 4.350 -0.034 0.000 0.263 109 T C 1.421 175.815 174.700 -0.510 0.000 1.039 109 T CA 1.404 63.247 62.100 -0.428 0.000 1.142 109 T CB -0.192 68.216 68.868 -0.767 0.000 0.868 109 T HN 0.153 nan 8.240 nan 0.000 0.435 110 F N 0.844 120.690 119.950 -0.173 0.000 2.731 110 F HA 0.441 4.941 4.527 -0.045 0.000 0.298 110 F C 1.469 177.191 175.800 -0.129 0.000 1.106 110 F CA 0.022 57.934 58.000 -0.146 0.000 1.329 110 F CB 0.395 39.288 39.000 -0.177 0.000 1.100 110 F HN 0.326 nan 8.300 nan 0.000 0.592 111 G N 1.046 109.829 108.800 -0.028 0.000 2.785 111 G HA2 -0.206 3.734 3.960 -0.034 0.000 0.686 111 G HA3 -0.206 3.734 3.960 -0.034 0.000 0.686 111 G C 0.312 175.174 174.900 -0.064 0.000 1.155 111 G CA -0.282 44.794 45.100 -0.040 0.000 0.760 111 G HN 0.221 nan 8.290 nan 0.000 0.624 112 R N 0.843 121.307 120.500 -0.060 0.000 2.080 112 R HA -0.113 4.207 4.340 -0.034 0.000 0.236 112 R C 2.290 178.620 176.300 0.050 0.000 1.137 112 R CA 2.415 58.496 56.100 -0.032 0.000 0.943 112 R CB -0.287 30.098 30.300 0.142 0.000 0.846 112 R HN 0.760 nan 8.270 nan 0.000 0.431 113 E N -0.614 119.631 120.200 0.075 0.000 2.058 113 E HA -0.160 4.170 4.350 -0.034 0.000 0.194 113 E C 1.948 178.595 176.600 0.079 0.000 0.997 113 E CA 2.230 58.682 56.400 0.087 0.000 0.801 113 E CB -0.124 29.622 29.700 0.075 0.000 0.746 113 E HN 0.373 nan 8.360 nan 0.000 0.450 114 T N 0.286 114.874 114.554 0.056 0.000 2.720 114 T HA -0.152 4.178 4.350 -0.034 0.000 0.268 114 T C 1.979 176.717 174.700 0.064 0.000 1.037 114 T CA 1.228 63.355 62.100 0.045 0.000 1.144 114 T CB -0.215 68.668 68.868 0.025 0.000 0.864 114 T HN -0.018 nan 8.240 nan 0.000 0.444 115 V N 1.377 121.321 119.914 0.051 0.000 2.358 115 V HA -0.065 4.035 4.120 -0.034 0.000 0.246 115 V C 2.457 178.700 176.094 0.249 0.000 1.047 115 V CA 1.284 63.642 62.300 0.097 0.000 1.035 115 V CB -0.640 31.128 31.823 -0.091 0.000 0.658 115 V HN 0.454 nan 8.190 nan 0.000 0.452 116 L N -0.289 121.061 121.223 0.212 0.000 2.083 116 L HA -0.188 4.132 4.340 -0.034 0.000 0.209 116 L C 2.562 179.537 176.870 0.175 0.000 1.083 116 L CA 1.702 56.679 54.840 0.228 0.000 0.752 116 L CB -0.684 41.494 42.059 0.199 0.000 0.899 116 L HN 0.409 nan 8.230 nan 0.000 0.433 117 E N -0.640 119.647 120.200 0.146 0.000 2.072 117 E HA -0.253 4.076 4.350 -0.034 0.000 0.191 117 E C 2.043 178.719 176.600 0.126 0.000 0.985 117 E CA 1.306 57.773 56.400 0.110 0.000 0.801 117 E CB -0.228 29.523 29.700 0.085 0.000 0.750 117 E HN 0.473 nan 8.360 nan 0.000 0.452 118 Y N 1.714 122.049 120.300 0.057 0.000 2.128 118 Y HA -0.242 4.284 4.550 -0.040 0.000 0.284 118 Y C 2.016 177.999 175.900 0.140 0.000 1.154 118 Y CA 1.376 59.515 58.100 0.065 0.000 1.149 118 Y CB -0.133 38.350 38.460 0.040 0.000 0.976 118 Y HN -0.063 nan 8.280 nan 0.000 0.505 119 L N -0.919 120.354 121.223 0.083 0.000 2.012 119 L HA -0.262 4.058 4.340 -0.034 0.000 0.210 119 L C 2.405 179.279 176.870 0.006 0.000 1.073 119 L CA 1.366 56.231 54.840 0.041 0.000 0.748 119 L CB -0.821 41.375 42.059 0.229 0.000 0.891 119 L HN 0.165 nan 8.230 nan 0.000 0.431 120 V N -0.751 119.182 119.914 0.032 0.000 2.255 120 V HA -0.317 3.782 4.120 -0.034 0.000 0.247 120 V C 2.561 178.627 176.094 -0.046 0.000 1.051 120 V CA 2.241 64.542 62.300 0.003 0.000 1.018 120 V CB -0.518 31.317 31.823 0.021 0.000 0.641 120 V HN 0.402 nan 8.190 nan 0.000 0.445 121 S N -0.615 115.050 115.700 -0.057 0.000 2.368 121 S HA -0.151 4.299 4.470 -0.034 0.000 0.224 121 S C 1.769 176.296 174.600 -0.122 0.000 1.029 121 S CA 1.622 59.774 58.200 -0.079 0.000 0.988 121 S CB -0.456 62.707 63.200 -0.062 0.000 0.838 121 S HN 0.566 nan 8.310 nan 0.000 0.462 122 F N 2.689 122.422 119.950 -0.362 0.000 2.134 122 F HA 0.000 4.518 4.527 -0.016 0.000 0.299 122 F C 2.303 178.023 175.800 -0.132 0.000 1.097 122 F CA 1.109 58.895 58.000 -0.356 0.000 1.264 122 F CB -0.999 37.537 39.000 -0.773 0.000 1.001 122 F HN 0.223 nan 8.300 nan 0.000 0.479 123 G N 0.094 108.898 108.800 0.007 0.000 2.553 123 G HA2 -0.365 3.575 3.960 -0.034 0.000 0.218 123 G HA3 -0.365 3.575 3.960 -0.034 0.000 0.218 123 G C 1.821 176.558 174.900 -0.271 0.000 1.195 123 G CA 1.706 46.732 45.100 -0.124 0.000 0.779 123 G HN 0.489 nan 8.290 nan 0.000 0.577 124 V N -0.666 119.119 119.914 -0.213 0.000 2.515 124 V HA -0.052 4.047 4.120 -0.034 0.000 0.250 124 V C 2.156 178.137 176.094 -0.189 0.000 1.058 124 V CA 2.038 64.216 62.300 -0.203 0.000 1.064 124 V CB -0.441 31.299 31.823 -0.138 0.000 0.675 124 V HN 0.569 nan 8.190 nan 0.000 0.461 125 W N 0.680 121.754 121.300 -0.377 0.000 2.380 125 W HA -0.120 4.517 4.660 -0.038 0.000 0.317 125 W C 2.125 178.381 176.519 -0.438 0.000 1.196 125 W CA 2.130 59.227 57.345 -0.414 0.000 1.307 125 W CB -0.454 28.684 29.460 -0.537 0.000 1.157 125 W HN 0.303 nan 8.180 nan 0.000 0.483 126 I N 1.558 121.846 120.570 -0.469 0.000 2.264 126 I HA -0.243 3.907 4.170 -0.034 0.000 0.248 126 I C 2.339 178.224 176.117 -0.387 0.000 1.111 126 I CA 1.760 62.749 61.300 -0.519 0.000 1.382 126 I CB -0.509 37.385 38.000 -0.176 0.000 1.060 126 I HN 0.000 nan 8.210 nan 0.000 0.418 127 R N -0.454 119.858 120.500 -0.312 0.000 2.276 127 R HA 0.042 4.362 4.340 -0.034 0.000 0.203 127 R C 0.401 176.548 176.300 -0.255 0.000 1.017 127 R CA 0.440 56.392 56.100 -0.246 0.000 1.010 127 R CB -0.451 29.680 30.300 -0.281 0.000 0.900 127 R HN 0.319 nan 8.270 nan 0.000 0.469 128 T N 3.035 117.388 114.554 -0.335 0.000 2.901 128 T HA 0.144 4.474 4.350 -0.034 0.000 0.301 128 T C -2.334 172.185 174.700 -0.302 0.000 1.012 128 T CA -1.146 60.773 62.100 -0.302 0.000 1.135 128 T CB 1.301 69.957 68.868 -0.352 0.000 0.936 128 T HN -0.061 nan 8.240 nan 0.000 0.539 129 P HA 0.186 nan 4.420 nan 0.000 0.271 129 P C -1.864 175.314 177.300 -0.203 0.000 1.218 129 P CA -1.523 61.467 63.100 -0.183 0.000 0.780 129 P CB 0.213 31.838 31.700 -0.125 0.000 0.901 130 P HA -0.275 nan 4.420 nan 0.000 0.215 130 P C 1.261 178.476 177.300 -0.143 0.000 1.163 130 P CA 2.201 65.189 63.100 -0.186 0.000 0.894 130 P CB -0.438 31.184 31.700 -0.130 0.000 0.791 131 A N -0.789 121.967 122.820 -0.105 0.000 2.084 131 A HA -0.089 4.211 4.320 -0.034 0.000 0.221 131 A C 2.052 179.587 177.584 -0.081 0.000 1.161 131 A CA 2.056 54.046 52.037 -0.078 0.000 0.653 131 A CB -1.270 17.693 19.000 -0.062 0.000 0.802 131 A HN 0.263 nan 8.150 nan 0.000 0.457 132 A N -1.628 121.127 122.820 -0.108 0.000 2.431 132 A HA 0.394 4.694 4.320 -0.034 0.000 0.239 132 A C 0.941 178.444 177.584 -0.135 0.000 1.230 132 A CA -0.272 51.703 52.037 -0.104 0.000 0.928 132 A CB -0.012 18.928 19.000 -0.099 0.000 1.006 132 A HN 0.373 nan 8.150 nan 0.000 0.520 133 R N 1.444 121.827 120.500 -0.194 0.000 2.442 133 R HA 0.350 4.669 4.340 -0.034 0.000 0.291 133 R C -2.619 173.615 176.300 -0.110 0.000 1.069 133 R CA -1.536 54.389 56.100 -0.292 0.000 1.022 133 R CB 0.213 30.172 30.300 -0.568 0.000 0.976 133 R HN 0.069 nan 8.270 nan 0.000 0.443 134 P HA -0.020 nan 4.420 nan 0.000 0.265 134 P C -2.055 175.418 177.300 0.289 0.000 1.193 134 P CA -0.903 62.291 63.100 0.158 0.000 0.765 134 P CB 0.524 32.361 31.700 0.229 0.000 0.823 135 P HA -0.146 nan 4.420 nan 0.000 0.219 135 P C -0.439 176.977 177.300 0.194 0.000 1.146 135 P CA 1.364 64.561 63.100 0.162 0.000 0.808 135 P CB 0.162 31.909 31.700 0.078 0.000 0.779 136 N N -0.032 118.740 118.700 0.120 0.000 2.417 136 N HA 0.440 5.160 4.740 -0.034 0.000 0.274 136 N C -0.366 174.882 175.510 -0.436 0.000 0.987 136 N CA -0.570 52.437 53.050 -0.072 0.000 0.912 136 N CB 1.300 39.739 38.487 -0.080 0.000 1.177 136 N HN 0.008 nan 8.380 nan 0.000 0.490 137 A N 3.114 125.375 122.820 -0.932 0.000 2.507 137 A HA 0.232 4.532 4.320 -0.034 0.000 0.235 137 A C -1.807 175.269 177.584 -0.848 0.000 1.070 137 A CA -0.639 50.318 52.037 -1.799 0.000 0.768 137 A CB -0.283 17.814 19.000 -1.505 0.000 1.011 137 A HN 0.477 nan 8.150 nan 0.000 0.502 138 P HA 0.438 nan 4.420 nan 0.000 0.272 138 P C -0.788 176.508 177.300 -0.007 0.000 1.240 138 P CA -0.017 62.946 63.100 -0.228 0.000 0.791 138 P CB 0.407 32.033 31.700 -0.124 0.000 0.978 139 I N -2.143 118.444 120.570 0.028 0.000 2.785 139 I HA 0.492 4.642 4.170 -0.034 0.000 0.302 139 I C -0.706 175.269 176.117 -0.238 0.000 1.069 139 I CA -1.422 59.840 61.300 -0.065 0.000 1.045 139 I CB 1.409 39.338 38.000 -0.119 0.000 1.236 139 I HN -0.028 nan 8.210 nan 0.000 0.429 140 L N 4.039 124.870 121.223 -0.653 0.000 2.261 140 L HA 0.726 5.045 4.340 -0.034 0.000 0.289 140 L C -0.155 176.244 176.870 -0.786 0.000 1.059 140 L CA 1.120 55.414 54.840 -0.911 0.000 0.816 140 L CB -0.286 41.031 42.059 -1.235 0.000 1.191 140 L HN 0.902 nan 8.230 nan 0.000 0.431 141 S N 1.394 116.715 115.700 -0.633 0.000 2.930 141 S HA 0.741 5.190 4.470 -0.034 0.000 0.306 141 S C -0.605 173.885 174.600 -0.184 0.000 1.238 141 S CA 0.045 58.007 58.200 -0.396 0.000 1.000 141 S CB 1.394 64.508 63.200 -0.143 0.000 1.342 141 S HN 0.754 nan 8.310 nan 0.000 0.575 142 T N 0.000 114.552 114.554 -0.003 0.000 3.816 142 T HA 0.000 4.330 4.350 -0.034 0.000 0.228 142 T CA 0.000 62.121 62.100 0.035 0.000 1.349 142 T CB 0.000 68.934 68.868 0.111 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658