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 2zwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKKILVVDDE KPIADILEFN LRKEGYEVHC AHDGNEAVEM VEELQPDLIL DATA SEQUENCE LDIMLPNKDG VEVCREVRKK YDMPIIMLTA KDSEIDKVIG LEIGADDYVT DATA SEQUENCE KPFSTRELLA RVKANLRRQL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 K N 1.201 121.652 120.400 0.085 0.000 2.326 2 K HA 0.314 4.667 4.320 0.055 0.000 0.275 2 K C 0.002 176.713 176.600 0.185 0.000 1.018 2 K CA 0.042 56.425 56.287 0.161 0.000 0.962 2 K CB 0.600 33.266 32.500 0.277 0.000 0.953 2 K HN 0.148 nan 8.250 nan 0.000 0.475 3 K N 3.544 124.011 120.400 0.111 0.000 2.240 3 K HA 0.359 4.712 4.320 0.055 0.000 0.271 3 K C -0.565 176.059 176.600 0.040 0.000 1.018 3 K CA -0.653 55.692 56.287 0.096 0.000 0.874 3 K CB 0.964 33.523 32.500 0.099 0.000 1.098 3 K HN 0.315 nan 8.250 nan 0.000 0.458 4 I N 3.998 124.572 120.570 0.007 0.000 2.404 4 I HA 0.268 4.471 4.170 0.055 0.000 0.293 4 I C -0.514 175.588 176.117 -0.026 0.000 0.992 4 I CA -1.081 60.171 61.300 -0.080 0.000 1.149 4 I CB 1.277 39.151 38.000 -0.210 0.000 1.315 4 I HN 0.460 nan 8.210 nan 0.000 0.446 5 L N 7.726 128.924 121.223 -0.042 0.000 2.265 5 L HA 0.465 4.838 4.340 0.055 0.000 0.289 5 L C -0.568 176.264 176.870 -0.063 0.000 1.033 5 L CA -0.275 54.548 54.840 -0.028 0.000 0.814 5 L CB 1.323 43.354 42.059 -0.046 0.000 1.203 5 L HN 0.302 nan 8.230 nan 0.000 0.423 6 V N 6.369 126.244 119.914 -0.064 0.000 2.385 6 V HA 0.348 4.500 4.120 0.055 0.000 0.269 6 V C -0.232 175.809 176.094 -0.088 0.000 1.043 6 V CA -0.499 61.755 62.300 -0.076 0.000 0.906 6 V CB 1.404 33.188 31.823 -0.065 0.000 0.995 6 V HN 0.508 nan 8.190 nan 0.000 0.467 7 V N 4.807 124.681 119.914 -0.067 0.000 2.326 7 V HA 0.600 4.753 4.120 0.055 0.000 0.281 7 V C -0.454 175.629 176.094 -0.018 0.000 1.015 7 V CA -0.288 61.976 62.300 -0.061 0.000 0.823 7 V CB 1.282 33.081 31.823 -0.041 0.000 1.009 7 V HN 0.911 nan 8.190 nan 0.000 0.436 8 D N 2.857 123.257 120.400 -0.000 0.000 2.769 8 D HA 0.143 4.816 4.640 0.055 0.000 0.219 8 D C -0.086 176.339 176.300 0.209 0.000 1.245 8 D CA -0.239 53.810 54.000 0.083 0.000 0.801 8 D CB 2.855 43.711 40.800 0.093 0.000 1.598 8 D HN 0.596 nan 8.370 nan 0.000 0.485 9 D N 1.410 121.914 120.400 0.172 0.000 2.355 9 D HA -0.041 4.632 4.640 0.055 0.000 0.206 9 D C -0.285 176.075 176.300 0.100 0.000 1.010 9 D CA 0.246 54.346 54.000 0.166 0.000 0.875 9 D CB 0.400 41.254 40.800 0.090 0.000 0.966 9 D HN 0.320 nan 8.370 nan 0.000 0.512 10 E N 1.410 121.669 120.200 0.098 0.000 1.932 10 E HA 0.090 4.472 4.350 0.055 0.000 0.275 10 E C 0.801 177.449 176.600 0.080 0.000 1.159 10 E CA -0.203 56.234 56.400 0.061 0.000 0.905 10 E CB 1.188 30.924 29.700 0.059 0.000 1.059 10 E HN 0.146 nan 8.360 nan 0.000 0.400 11 K N 2.935 123.339 120.400 0.007 0.000 2.059 11 K HA -0.200 4.152 4.320 0.055 0.000 0.212 11 K C -0.894 175.744 176.600 0.063 0.000 1.050 11 K CA 1.533 57.825 56.287 0.009 0.000 0.927 11 K CB -0.821 31.615 32.500 -0.106 0.000 0.714 11 K HN 0.317 nan 8.250 nan 0.000 0.447 12 P HA -0.142 nan 4.420 nan 0.000 0.215 12 P C 1.156 178.499 177.300 0.071 0.000 1.153 12 P CA 1.082 64.205 63.100 0.038 0.000 0.853 12 P CB 0.056 31.763 31.700 0.011 0.000 0.788 13 I N -0.137 120.487 120.570 0.091 0.000 2.202 13 I HA -0.189 4.014 4.170 0.055 0.000 0.242 13 I C 2.385 178.613 176.117 0.184 0.000 1.091 13 I CA 1.489 62.875 61.300 0.144 0.000 1.368 13 I CB -1.510 36.582 38.000 0.153 0.000 1.058 13 I HN -0.138 nan 8.210 nan 0.000 0.410 14 A N 0.023 122.943 122.820 0.166 0.000 1.908 14 A HA -0.235 4.117 4.320 0.055 0.000 0.218 14 A C 2.042 179.719 177.584 0.155 0.000 1.181 14 A CA 2.141 54.275 52.037 0.160 0.000 0.627 14 A CB -0.736 18.405 19.000 0.236 0.000 0.818 14 A HN 0.398 nan 8.150 nan 0.000 0.445 15 D N -0.593 119.899 120.400 0.154 0.000 2.117 15 D HA -0.100 4.573 4.640 0.055 0.000 0.198 15 D C 1.771 178.175 176.300 0.174 0.000 0.982 15 D CA 1.194 55.278 54.000 0.141 0.000 0.828 15 D CB -0.312 40.547 40.800 0.099 0.000 0.967 15 D HN 0.414 nan 8.370 nan 0.000 0.464 16 I N 0.870 121.546 120.570 0.176 0.000 2.315 16 I HA -0.183 4.020 4.170 0.055 0.000 0.248 16 I C 2.179 178.491 176.117 0.325 0.000 1.117 16 I CA 0.837 62.280 61.300 0.239 0.000 1.404 16 I CB -0.095 38.005 38.000 0.167 0.000 1.071 16 I HN -0.075 nan 8.210 nan 0.000 0.419 17 L N 0.072 121.466 121.223 0.287 0.000 1.994 17 L HA -0.248 4.125 4.340 0.055 0.000 0.208 17 L C 2.533 179.466 176.870 0.105 0.000 1.071 17 L CA 2.058 57.000 54.840 0.171 0.000 0.745 17 L CB -0.915 41.184 42.059 0.066 0.000 0.892 17 L HN 0.350 nan 8.230 nan 0.000 0.431 18 E N 0.170 120.435 120.200 0.109 0.000 2.058 18 E HA -0.300 4.083 4.350 0.055 0.000 0.194 18 E C 2.168 178.836 176.600 0.113 0.000 0.997 18 E CA 1.590 58.037 56.400 0.079 0.000 0.801 18 E CB -0.208 29.540 29.700 0.079 0.000 0.746 18 E HN 0.344 nan 8.360 nan 0.000 0.450 19 F N 2.212 122.192 119.950 0.049 0.000 2.043 19 F HA -0.262 4.366 4.527 0.167 0.000 0.297 19 F C 1.947 177.781 175.800 0.057 0.000 1.121 19 F CA 2.106 60.135 58.000 0.048 0.000 1.199 19 F CB -0.498 38.533 39.000 0.052 0.000 0.968 19 F HN 0.053 nan 8.300 nan 0.000 0.478 20 N N 0.814 119.496 118.700 -0.029 0.000 2.166 20 N HA -0.163 4.609 4.740 0.055 0.000 0.186 20 N C 2.070 177.526 175.510 -0.090 0.000 1.019 20 N CA 1.735 54.715 53.050 -0.117 0.000 0.856 20 N CB -0.631 37.928 38.487 0.120 0.000 0.993 20 N HN 0.380 nan 8.380 nan 0.000 0.426 21 L N 0.857 122.073 121.223 -0.012 0.000 2.027 21 L HA -0.048 4.325 4.340 0.055 0.000 0.206 21 L C 2.519 179.455 176.870 0.109 0.000 1.074 21 L CA 0.828 55.727 54.840 0.097 0.000 0.745 21 L CB -0.241 41.815 42.059 -0.006 0.000 0.898 21 L HN 0.054 nan 8.230 nan 0.000 0.433 22 R N 0.504 120.993 120.500 -0.020 0.000 2.096 22 R HA -0.229 4.144 4.340 0.055 0.000 0.240 22 R C 2.195 178.416 176.300 -0.132 0.000 1.139 22 R CA 1.470 57.532 56.100 -0.064 0.000 0.952 22 R CB -0.622 29.630 30.300 -0.079 0.000 0.854 22 R HN 0.342 nan 8.270 nan 0.000 0.436 23 K N 0.851 121.099 120.400 -0.253 0.000 2.113 23 K HA -0.214 4.139 4.320 0.055 0.000 0.208 23 K C 1.765 178.260 176.600 -0.175 0.000 1.047 23 K CA 1.762 57.880 56.287 -0.282 0.000 0.928 23 K CB -0.001 32.203 32.500 -0.494 0.000 0.716 23 K HN -0.056 nan 8.250 nan 0.000 0.446 24 E N -1.183 118.939 120.200 -0.130 0.000 2.435 24 E HA 0.013 4.395 4.350 0.055 0.000 0.195 24 E C 0.654 177.091 176.600 -0.272 0.000 1.029 24 E CA 0.914 57.230 56.400 -0.141 0.000 0.865 24 E CB 0.526 30.208 29.700 -0.030 0.000 0.833 24 E HN 0.507 nan 8.360 nan 0.000 0.510 25 G N -1.157 107.504 108.800 -0.232 0.000 2.175 25 G HA2 -0.231 3.762 3.960 0.055 0.000 0.182 25 G HA3 -0.231 3.762 3.960 0.055 0.000 0.182 25 G C -0.374 174.363 174.900 -0.271 0.000 1.003 25 G CA -0.104 44.843 45.100 -0.255 0.000 0.666 25 G HN 0.143 nan 8.290 nan 0.000 0.506 26 Y N 1.003 121.257 120.300 -0.076 0.000 2.326 26 Y HA 0.512 4.978 4.550 -0.140 0.000 0.333 26 Y C 0.948 176.797 175.900 -0.085 0.000 1.240 26 Y CA -0.390 57.667 58.100 -0.071 0.000 1.365 26 Y CB 0.719 39.134 38.460 -0.074 0.000 1.289 26 Y HN 0.197 nan 8.280 nan 0.000 0.548 27 E N 1.970 122.226 120.200 0.094 0.000 2.194 27 E HA 0.433 4.816 4.350 0.055 0.000 0.284 27 E C -1.604 174.938 176.600 -0.096 0.000 1.035 27 E CA -0.347 56.038 56.400 -0.026 0.000 0.836 27 E CB 0.574 30.277 29.700 0.005 0.000 1.070 27 E HN 0.426 nan 8.360 nan 0.000 0.401 28 V N 5.703 125.475 119.914 -0.238 0.000 2.495 28 V HA 0.333 4.486 4.120 0.055 0.000 0.298 28 V C -0.425 175.407 176.094 -0.437 0.000 1.031 28 V CA -0.837 61.330 62.300 -0.222 0.000 0.871 28 V CB 1.634 33.393 31.823 -0.105 0.000 0.988 28 V HN 0.689 nan 8.190 nan 0.000 0.432 29 H N 1.748 120.797 119.070 -0.036 0.000 2.572 29 H HA 0.514 5.116 4.556 0.075 0.000 0.359 29 H C -1.226 174.056 175.328 -0.077 0.000 1.134 29 H CA -0.452 55.568 56.048 -0.045 0.000 1.187 29 H CB 2.134 31.867 29.762 -0.048 0.000 1.597 29 H HN 0.610 nan 8.280 nan 0.000 0.524 30 C N 2.390 121.694 119.300 0.006 0.000 2.345 30 C HA 0.715 5.207 4.460 0.055 0.000 0.323 30 C C 0.470 175.314 174.990 -0.243 0.000 1.276 30 C CA -0.464 58.467 59.018 -0.145 0.000 1.543 30 C CB 0.241 27.875 27.740 -0.176 0.000 2.211 30 C HN 0.842 nan 8.230 nan 0.000 0.493 31 A N 2.394 125.048 122.820 -0.276 0.000 2.340 31 A HA 0.710 5.062 4.320 0.055 0.000 0.331 31 A C 0.253 177.643 177.584 -0.323 0.000 1.140 31 A CA -0.266 51.631 52.037 -0.233 0.000 0.801 31 A CB 0.581 19.520 19.000 -0.103 0.000 1.234 31 A HN 1.019 nan 8.150 nan 0.000 0.469 32 H N 0.407 119.487 119.070 0.016 0.000 2.986 32 H HA 0.135 4.724 4.556 0.055 0.000 0.267 32 H C -0.631 174.705 175.328 0.014 0.000 1.072 32 H CA 0.559 56.618 56.048 0.017 0.000 1.202 32 H CB 1.001 30.774 29.762 0.018 0.000 1.535 32 H HN 0.871 nan 8.280 nan 0.000 0.522 33 D N -1.061 119.389 120.400 0.084 0.000 2.570 33 D HA 0.113 4.785 4.640 0.055 0.000 0.244 33 D C 1.152 177.466 176.300 0.025 0.000 1.178 33 D CA -0.340 53.693 54.000 0.055 0.000 0.881 33 D CB 1.268 42.101 40.800 0.054 0.000 1.453 33 D HN 0.050 nan 8.370 nan 0.000 0.447 34 G N 1.321 110.134 108.800 0.022 0.000 2.599 34 G HA2 -0.376 3.617 3.960 0.055 0.000 0.219 34 G HA3 -0.376 3.617 3.960 0.055 0.000 0.219 34 G C 1.152 176.057 174.900 0.009 0.000 1.193 34 G CA 1.456 46.564 45.100 0.014 0.000 0.778 34 G HN 0.695 nan 8.290 nan 0.000 0.589 35 N N 0.051 118.759 118.700 0.013 0.000 2.216 35 N HA 0.003 4.776 4.740 0.055 0.000 0.183 35 N C 2.043 177.556 175.510 0.005 0.000 1.017 35 N CA 0.947 54.004 53.050 0.010 0.000 0.861 35 N CB -0.169 38.326 38.487 0.013 0.000 0.986 35 N HN 0.534 nan 8.380 nan 0.000 0.428 36 E N 1.046 121.250 120.200 0.006 0.000 2.118 36 E HA -0.238 4.145 4.350 0.055 0.000 0.195 36 E C 1.884 178.472 176.600 -0.022 0.000 0.992 36 E CA 1.110 57.508 56.400 -0.003 0.000 0.804 36 E CB -0.043 29.662 29.700 0.009 0.000 0.741 36 E HN 0.411 nan 8.360 nan 0.000 0.458 37 A N 0.626 123.432 122.820 -0.024 0.000 1.851 37 A HA -0.170 4.183 4.320 0.055 0.000 0.216 37 A C 2.448 180.004 177.584 -0.048 0.000 1.195 37 A CA 1.734 53.746 52.037 -0.041 0.000 0.622 37 A CB -0.941 18.039 19.000 -0.033 0.000 0.831 37 A HN 0.225 nan 8.150 nan 0.000 0.444 38 V N 0.058 119.957 119.914 -0.025 0.000 2.380 38 V HA -0.311 3.842 4.120 0.055 0.000 0.251 38 V C 2.440 178.521 176.094 -0.022 0.000 1.063 38 V CA 2.466 64.758 62.300 -0.013 0.000 1.055 38 V CB -0.895 30.941 31.823 0.020 0.000 0.657 38 V HN 0.643 nan 8.190 nan 0.000 0.455 39 E N -0.479 119.708 120.200 -0.022 0.000 2.028 39 E HA -0.185 4.198 4.350 0.055 0.000 0.191 39 E C 2.294 178.859 176.600 -0.057 0.000 0.988 39 E CA 1.430 57.815 56.400 -0.024 0.000 0.799 39 E CB -0.215 29.475 29.700 -0.017 0.000 0.755 39 E HN 0.515 nan 8.360 nan 0.000 0.447 40 M N 0.301 119.858 119.600 -0.072 0.000 2.202 40 M HA -0.191 4.322 4.480 0.055 0.000 0.262 40 M C 2.316 178.526 176.300 -0.150 0.000 1.063 40 M CA 0.975 56.211 55.300 -0.107 0.000 1.097 40 M CB -0.204 32.337 32.600 -0.098 0.000 1.382 40 M HN 0.042 nan 8.290 nan 0.000 0.413 41 V N 0.413 120.225 119.914 -0.170 0.000 2.237 41 V HA -0.295 3.858 4.120 0.055 0.000 0.245 41 V C 2.244 178.119 176.094 -0.364 0.000 1.046 41 V CA 2.373 64.495 62.300 -0.297 0.000 1.007 41 V CB -0.688 30.918 31.823 -0.361 0.000 0.638 41 V HN 0.519 nan 8.190 nan 0.000 0.445 42 E N -0.138 119.923 120.200 -0.232 0.000 2.077 42 E HA -0.289 4.094 4.350 0.055 0.000 0.193 42 E C 2.278 178.838 176.600 -0.066 0.000 0.989 42 E CA 1.657 58.012 56.400 -0.074 0.000 0.800 42 E CB -0.173 29.574 29.700 0.077 0.000 0.746 42 E HN 0.718 nan 8.360 nan 0.000 0.452 43 E N 0.004 120.154 120.200 -0.083 0.000 2.051 43 E HA -0.204 4.179 4.350 0.055 0.000 0.192 43 E C 1.963 178.495 176.600 -0.114 0.000 0.991 43 E CA 1.240 57.590 56.400 -0.083 0.000 0.799 43 E CB 0.019 29.667 29.700 -0.087 0.000 0.748 43 E HN 0.347 nan 8.360 nan 0.000 0.449 44 L N -0.161 120.967 121.223 -0.160 0.000 2.470 44 L HA 0.103 4.476 4.340 0.055 0.000 0.219 44 L C 0.395 177.186 176.870 -0.133 0.000 1.071 44 L CA 0.081 54.812 54.840 -0.182 0.000 0.850 44 L CB 0.243 42.135 42.059 -0.280 0.000 1.040 44 L HN 0.067 nan 8.230 nan 0.000 0.475 45 Q N 0.672 120.376 119.800 -0.161 0.000 2.453 45 Q HA -0.149 4.224 4.340 0.055 0.000 0.350 45 Q C -2.181 173.758 176.000 -0.102 0.000 1.447 45 Q CA -0.333 55.379 55.803 -0.152 0.000 0.968 45 Q CB -1.517 27.180 28.738 -0.068 0.000 1.175 45 Q HN 0.277 nan 8.270 nan 0.000 0.354 46 P HA -0.047 nan 4.420 nan 0.000 0.270 46 P C 0.158 177.431 177.300 -0.044 0.000 1.223 46 P CA -0.017 63.048 63.100 -0.058 0.000 0.785 46 P CB 0.623 32.282 31.700 -0.070 0.000 0.923 47 D N -0.129 120.261 120.400 -0.017 0.000 2.323 47 D HA 0.098 4.771 4.640 0.055 0.000 0.209 47 D C 0.621 176.903 176.300 -0.030 0.000 0.973 47 D CA 0.956 54.950 54.000 -0.010 0.000 0.874 47 D CB 0.442 41.252 40.800 0.017 0.000 0.930 47 D HN 0.231 nan 8.370 nan 0.000 0.521 48 L N 0.131 121.320 121.223 -0.056 0.000 2.612 48 L HA 0.367 4.740 4.340 0.055 0.000 0.256 48 L C -1.946 174.871 176.870 -0.088 0.000 0.949 48 L CA -0.597 54.197 54.840 -0.076 0.000 0.867 48 L CB 2.423 44.415 42.059 -0.112 0.000 1.417 48 L HN -0.300 nan 8.230 nan 0.000 0.414 49 I N 4.293 124.815 120.570 -0.079 0.000 2.474 49 I HA 0.413 4.615 4.170 0.055 0.000 0.294 49 I C -0.932 175.137 176.117 -0.081 0.000 1.005 49 I CA -0.641 60.612 61.300 -0.078 0.000 1.113 49 I CB 1.957 39.919 38.000 -0.062 0.000 1.289 49 I HN 0.425 nan 8.210 nan 0.000 0.436 50 L N 6.672 127.840 121.223 -0.091 0.000 2.280 50 L HA 0.471 4.844 4.340 0.055 0.000 0.287 50 L C -0.963 175.874 176.870 -0.056 0.000 1.023 50 L CA -0.585 54.201 54.840 -0.090 0.000 0.819 50 L CB 1.555 43.536 42.059 -0.130 0.000 1.212 50 L HN 0.384 nan 8.230 nan 0.000 0.420 51 L N 3.564 124.768 121.223 -0.032 0.000 2.372 51 L HA 0.449 4.822 4.340 0.055 0.000 0.274 51 L C -0.447 176.427 176.870 0.007 0.000 0.988 51 L CA -0.312 54.520 54.840 -0.013 0.000 0.833 51 L CB 1.501 43.554 42.059 -0.009 0.000 1.236 51 L HN 0.350 nan 8.230 nan 0.000 0.410 52 D N 3.543 123.953 120.400 0.018 0.000 2.472 52 D HA -0.062 4.611 4.640 0.055 0.000 0.248 52 D C 1.257 177.573 176.300 0.026 0.000 1.174 52 D CA 0.640 54.660 54.000 0.033 0.000 0.883 52 D CB 0.734 41.560 40.800 0.044 0.000 1.149 52 D HN 0.686 nan 8.370 nan 0.000 0.488 53 I N 3.418 124.004 120.570 0.026 0.000 2.493 53 I HA -0.184 4.019 4.170 0.055 0.000 0.254 53 I C 1.339 177.464 176.117 0.014 0.000 1.160 53 I CA 0.810 62.120 61.300 0.016 0.000 1.445 53 I CB 0.205 38.209 38.000 0.007 0.000 1.086 53 I HN 0.402 nan 8.210 nan 0.000 0.433 54 M N 1.060 120.672 119.600 0.020 0.000 2.551 54 M HA 0.237 4.750 4.480 0.055 0.000 0.252 54 M C 0.271 176.584 176.300 0.023 0.000 1.219 54 M CA -0.272 55.039 55.300 0.019 0.000 0.978 54 M CB -1.116 31.496 32.600 0.020 0.000 1.533 54 M HN 0.038 nan 8.290 nan 0.000 0.474 55 L N 1.994 123.233 121.223 0.026 0.000 2.581 55 L HA -0.114 4.258 4.340 0.055 0.000 0.299 55 L C -0.942 175.942 176.870 0.023 0.000 1.261 55 L CA -0.504 54.353 54.840 0.028 0.000 0.866 55 L CB -0.145 41.930 42.059 0.027 0.000 1.113 55 L HN 0.112 nan 8.230 nan 0.000 0.514 56 P HA -0.012 nan 4.420 nan 0.000 0.228 56 P C -0.011 177.299 177.300 0.017 0.000 1.166 56 P CA 0.564 63.676 63.100 0.019 0.000 0.812 56 P CB 0.176 31.888 31.700 0.020 0.000 0.857 57 N N 0.379 119.090 118.700 0.019 0.000 2.060 57 N HA 0.002 4.774 4.740 0.055 0.000 0.216 57 N C 0.333 175.852 175.510 0.015 0.000 1.047 57 N CA 0.158 53.218 53.050 0.017 0.000 1.062 57 N CB -1.044 37.455 38.487 0.020 0.000 1.341 57 N HN -0.223 nan 8.380 nan 0.000 0.550 58 K N 1.087 121.496 120.400 0.015 0.000 2.379 58 K HA 0.048 4.400 4.320 0.055 0.000 0.284 58 K C -0.666 175.942 176.600 0.014 0.000 1.044 58 K CA -0.184 56.111 56.287 0.014 0.000 0.974 58 K CB 0.260 32.768 32.500 0.014 0.000 0.962 58 K HN 0.333 nan 8.250 nan 0.000 0.474 59 D N 1.393 121.800 120.400 0.012 0.000 2.406 59 D HA -0.062 4.611 4.640 0.055 0.000 0.234 59 D C 1.391 177.698 176.300 0.012 0.000 1.196 59 D CA 0.375 54.382 54.000 0.012 0.000 0.881 59 D CB 0.964 41.769 40.800 0.009 0.000 1.205 59 D HN 0.704 nan 8.370 nan 0.000 0.453 60 G N 0.929 109.736 108.800 0.012 0.000 2.450 60 G HA2 -0.203 3.790 3.960 0.055 0.000 0.220 60 G HA3 -0.203 3.790 3.960 0.055 0.000 0.220 60 G C 1.703 176.609 174.900 0.011 0.000 1.130 60 G CA 0.646 45.753 45.100 0.012 0.000 0.760 60 G HN 0.415 nan 8.290 nan 0.000 0.557 61 V N 0.848 120.767 119.914 0.009 0.000 2.343 61 V HA -0.160 3.993 4.120 0.055 0.000 0.247 61 V C 2.669 178.769 176.094 0.011 0.000 1.051 61 V CA 2.354 64.659 62.300 0.009 0.000 1.036 61 V CB -0.235 31.591 31.823 0.005 0.000 0.654 61 V HN 0.541 nan 8.190 nan 0.000 0.451 62 E N 0.372 120.579 120.200 0.011 0.000 2.106 62 E HA -0.149 4.234 4.350 0.055 0.000 0.192 62 E C 1.998 178.608 176.600 0.017 0.000 0.984 62 E CA 1.494 57.901 56.400 0.013 0.000 0.806 62 E CB -0.372 29.335 29.700 0.012 0.000 0.750 62 E HN 0.317 nan 8.360 nan 0.000 0.458 63 V N 0.387 120.311 119.914 0.016 0.000 2.287 63 V HA -0.337 3.816 4.120 0.055 0.000 0.248 63 V C 2.657 178.764 176.094 0.023 0.000 1.053 63 V CA 1.808 64.118 62.300 0.017 0.000 1.027 63 V CB -0.763 31.066 31.823 0.010 0.000 0.646 63 V HN 0.643 nan 8.190 nan 0.000 0.447 64 C N 0.462 119.774 119.300 0.020 0.000 2.429 64 C HA -0.141 4.352 4.460 0.055 0.000 0.277 64 C C 3.008 178.017 174.990 0.032 0.000 1.262 64 C CA 1.176 60.209 59.018 0.025 0.000 1.733 64 C CB -1.117 26.635 27.740 0.020 0.000 2.010 64 C HN 0.528 nan 8.230 nan 0.000 0.483 65 R N 0.295 120.810 120.500 0.025 0.000 2.073 65 R HA -0.103 4.270 4.340 0.055 0.000 0.234 65 R C 2.371 178.689 176.300 0.030 0.000 1.134 65 R CA 1.540 57.654 56.100 0.023 0.000 0.952 65 R CB -0.460 29.850 30.300 0.016 0.000 0.850 65 R HN 0.609 nan 8.270 nan 0.000 0.433 66 E N 0.518 120.738 120.200 0.035 0.000 2.023 66 E HA -0.171 4.212 4.350 0.055 0.000 0.196 66 E C 2.186 178.833 176.600 0.079 0.000 1.003 66 E CA 1.250 57.677 56.400 0.045 0.000 0.809 66 E CB -0.303 29.423 29.700 0.044 0.000 0.755 66 E HN 0.086 nan 8.360 nan 0.000 0.449 67 V N 1.760 121.735 119.914 0.102 0.000 2.324 67 V HA -0.263 3.889 4.120 0.055 0.000 0.250 67 V C 2.405 178.619 176.094 0.199 0.000 1.060 67 V CA 1.657 64.075 62.300 0.197 0.000 1.042 67 V CB -0.417 31.478 31.823 0.120 0.000 0.650 67 V HN 0.168 nan 8.190 nan 0.000 0.450 68 R N -0.124 120.435 120.500 0.098 0.000 2.237 68 R HA -0.081 4.292 4.340 0.055 0.000 0.219 68 R C 2.200 178.504 176.300 0.006 0.000 1.080 68 R CA 0.785 56.920 56.100 0.058 0.000 0.995 68 R CB -0.459 29.863 30.300 0.037 0.000 0.875 68 R HN 0.564 nan 8.270 nan 0.000 0.462 69 K N 0.602 120.998 120.400 -0.006 0.000 2.020 69 K HA -0.182 4.171 4.320 0.055 0.000 0.212 69 K C 1.890 178.411 176.600 -0.133 0.000 1.050 69 K CA 1.680 57.937 56.287 -0.051 0.000 0.929 69 K CB 0.021 32.498 32.500 -0.039 0.000 0.714 69 K HN 0.130 nan 8.250 nan 0.000 0.443 70 K N -1.131 119.113 120.400 -0.260 0.000 2.244 70 K HA 0.063 4.416 4.320 0.055 0.000 0.200 70 K C 0.008 176.229 176.600 -0.631 0.000 1.052 70 K CA 0.358 56.297 56.287 -0.581 0.000 0.980 70 K CB 0.448 32.352 32.500 -0.993 0.000 0.838 70 K HN 0.028 nan 8.250 nan 0.000 0.481 71 Y N 0.812 121.108 120.300 -0.007 0.000 2.429 71 Y HA 0.151 4.736 4.550 0.059 0.000 0.342 71 Y C -0.175 175.720 175.900 -0.007 0.000 1.004 71 Y CA -1.340 56.755 58.100 -0.007 0.000 1.075 71 Y CB 1.238 39.692 38.460 -0.010 0.000 1.214 71 Y HN 0.085 nan 8.280 nan 0.000 0.455 72 D N -0.490 119.992 120.400 0.136 0.000 2.538 72 D HA 0.072 4.745 4.640 0.055 0.000 0.231 72 D C 0.304 176.642 176.300 0.063 0.000 1.229 72 D CA -0.345 53.702 54.000 0.077 0.000 0.828 72 D CB 0.191 41.015 40.800 0.040 0.000 1.035 72 D HN 0.364 nan 8.370 nan 0.000 0.495 73 M N -0.018 119.626 119.600 0.075 0.000 2.250 73 M HA 0.311 4.823 4.480 0.055 0.000 0.325 73 M C -2.431 173.879 176.300 0.016 0.000 1.084 73 M CA -1.164 54.156 55.300 0.033 0.000 1.161 73 M CB -0.241 32.365 32.600 0.011 0.000 1.481 73 M HN -0.282 nan 8.290 nan 0.000 0.449 74 P HA 0.249 nan 4.420 nan 0.000 0.265 74 P C -0.880 176.408 177.300 -0.021 0.000 1.193 74 P CA 0.371 63.464 63.100 -0.011 0.000 0.765 74 P CB 0.233 31.918 31.700 -0.024 0.000 0.823 75 I N 3.797 124.359 120.570 -0.013 0.000 2.436 75 I HA 0.390 4.593 4.170 0.055 0.000 0.289 75 I C 0.145 176.252 176.117 -0.016 0.000 1.010 75 I CA -0.720 60.570 61.300 -0.017 0.000 1.098 75 I CB 1.488 39.488 38.000 -0.001 0.000 1.266 75 I HN 0.113 nan 8.210 nan 0.000 0.434 76 I N 6.360 126.911 120.570 -0.032 0.000 2.362 76 I HA 0.325 4.528 4.170 0.055 0.000 0.289 76 I C -0.123 175.995 176.117 0.001 0.000 0.994 76 I CA -0.694 60.593 61.300 -0.022 0.000 1.158 76 I CB 1.454 39.413 38.000 -0.069 0.000 1.315 76 I HN 0.369 nan 8.210 nan 0.000 0.451 77 M N 6.849 126.480 119.600 0.051 0.000 2.233 77 M HA 0.374 4.887 4.480 0.055 0.000 0.350 77 M C -0.434 175.911 176.300 0.076 0.000 1.176 77 M CA -0.245 55.090 55.300 0.058 0.000 1.150 77 M CB 0.669 33.312 32.600 0.072 0.000 1.530 77 M HN 0.370 nan 8.290 nan 0.000 0.459 78 L N 2.744 124.000 121.223 0.055 0.000 2.282 78 L HA 0.612 4.985 4.340 0.055 0.000 0.288 78 L C 0.469 177.391 176.870 0.086 0.000 1.033 78 L CA -0.482 54.407 54.840 0.081 0.000 0.807 78 L CB 1.400 43.501 42.059 0.071 0.000 1.209 78 L HN 0.833 nan 8.230 nan 0.000 0.423 79 T N -0.128 114.490 114.554 0.106 0.000 2.883 79 T HA 0.805 5.187 4.350 0.055 0.000 0.296 79 T C -0.238 174.502 174.700 0.066 0.000 1.117 79 T CA -0.748 61.383 62.100 0.052 0.000 1.006 79 T CB 1.831 70.687 68.868 -0.020 0.000 1.191 79 T HN 0.598 nan 8.240 nan 0.000 0.508 80 A N 1.019 123.858 122.820 0.032 0.000 2.346 80 A HA 0.476 4.828 4.320 0.055 0.000 0.252 80 A C 1.279 178.882 177.584 0.031 0.000 1.089 80 A CA -0.533 51.525 52.037 0.035 0.000 0.797 80 A CB 0.106 19.116 19.000 0.016 0.000 1.047 80 A HN 0.985 nan 8.150 nan 0.000 0.494 81 K N -0.346 120.078 120.400 0.040 0.000 2.217 81 K HA -0.099 4.254 4.320 0.055 0.000 0.202 81 K C 0.285 176.896 176.600 0.018 0.000 1.051 81 K CA 1.507 57.820 56.287 0.043 0.000 0.952 81 K CB 0.021 32.547 32.500 0.044 0.000 0.736 81 K HN 0.850 nan 8.250 nan 0.000 0.453 82 D N -0.969 119.435 120.400 0.006 0.000 2.340 82 D HA -0.019 4.654 4.640 0.055 0.000 0.217 82 D C -0.018 176.274 176.300 -0.013 0.000 1.081 82 D CA -0.047 53.952 54.000 -0.000 0.000 0.842 82 D CB 0.513 41.314 40.800 0.001 0.000 0.934 82 D HN -0.186 nan 8.370 nan 0.000 0.511 83 S N -0.025 115.659 115.700 -0.027 0.000 2.669 83 S HA 0.182 4.685 4.470 0.055 0.000 0.315 83 S C 0.674 175.230 174.600 -0.074 0.000 1.106 83 S CA -0.710 57.465 58.200 -0.042 0.000 1.107 83 S CB 1.327 64.504 63.200 -0.039 0.000 0.990 83 S HN 0.137 nan 8.310 nan 0.000 0.471 84 E N 3.532 123.694 120.200 -0.063 0.000 2.051 84 E HA -0.156 4.227 4.350 0.055 0.000 0.192 84 E C 1.659 178.196 176.600 -0.106 0.000 0.991 84 E CA 1.391 57.741 56.400 -0.084 0.000 0.799 84 E CB -0.073 29.599 29.700 -0.047 0.000 0.748 84 E HN 0.785 nan 8.360 nan 0.000 0.449 85 I N 1.921 122.447 120.570 -0.073 0.000 2.264 85 I HA -0.257 3.946 4.170 0.055 0.000 0.248 85 I C 1.252 177.315 176.117 -0.090 0.000 1.111 85 I CA 1.663 62.923 61.300 -0.068 0.000 1.382 85 I CB -0.226 37.749 38.000 -0.042 0.000 1.060 85 I HN 0.084 nan 8.210 nan 0.000 0.418 86 D N 0.453 120.794 120.400 -0.099 0.000 2.218 86 D HA -0.168 4.505 4.640 0.055 0.000 0.204 86 D C 2.176 178.361 176.300 -0.191 0.000 0.976 86 D CA 1.139 55.074 54.000 -0.108 0.000 0.853 86 D CB -0.131 40.617 40.800 -0.086 0.000 0.939 86 D HN 0.428 nan 8.370 nan 0.000 0.481 87 K N -0.012 120.189 120.400 -0.331 0.000 2.076 87 K HA 0.005 4.358 4.320 0.055 0.000 0.204 87 K C 2.097 178.460 176.600 -0.395 0.000 1.051 87 K CA 0.459 56.323 56.287 -0.705 0.000 0.949 87 K CB 0.033 31.916 32.500 -1.029 0.000 0.726 87 K HN -0.028 nan 8.250 nan 0.000 0.443 88 V N 1.408 121.194 119.914 -0.213 0.000 2.427 88 V HA -0.198 3.955 4.120 0.055 0.000 0.248 88 V C 2.129 178.196 176.094 -0.045 0.000 1.051 88 V CA 1.232 63.482 62.300 -0.084 0.000 1.048 88 V CB -0.250 31.538 31.823 -0.057 0.000 0.666 88 V HN 0.237 nan 8.190 nan 0.000 0.456 89 I N 1.297 121.834 120.570 -0.056 0.000 2.286 89 I HA -0.108 4.095 4.170 0.055 0.000 0.248 89 I C 2.324 178.436 176.117 -0.009 0.000 1.115 89 I CA 1.750 63.034 61.300 -0.027 0.000 1.392 89 I CB -0.791 37.192 38.000 -0.028 0.000 1.065 89 I HN 0.237 nan 8.210 nan 0.000 0.418 90 G N 0.091 108.887 108.800 -0.007 0.000 2.422 90 G HA2 -0.226 3.766 3.960 0.055 0.000 0.218 90 G HA3 -0.226 3.766 3.960 0.055 0.000 0.218 90 G C 1.551 176.470 174.900 0.031 0.000 1.146 90 G CA 0.811 45.922 45.100 0.018 0.000 0.769 90 G HN 0.374 nan 8.290 nan 0.000 0.547 91 L N 0.345 121.594 121.223 0.043 0.000 2.201 91 L HA 0.075 4.448 4.340 0.055 0.000 0.212 91 L C 2.650 179.538 176.870 0.030 0.000 1.105 91 L CA 1.206 56.075 54.840 0.048 0.000 0.775 91 L CB -0.233 41.869 42.059 0.073 0.000 0.913 91 L HN 0.289 nan 8.230 nan 0.000 0.440 92 E N -0.381 119.830 120.200 0.020 0.000 2.216 92 E HA -0.123 4.260 4.350 0.055 0.000 0.192 92 E C 1.506 178.113 176.600 0.012 0.000 0.988 92 E CA 0.998 57.406 56.400 0.013 0.000 0.834 92 E CB 0.045 29.749 29.700 0.007 0.000 0.772 92 E HN 0.569 nan 8.360 nan 0.000 0.479 93 I N -3.731 116.847 120.570 0.013 0.000 3.904 93 I HA 0.462 4.665 4.170 0.055 0.000 0.333 93 I C 1.069 177.195 176.117 0.016 0.000 1.361 93 I CA 0.222 61.529 61.300 0.012 0.000 1.116 93 I CB 0.900 38.906 38.000 0.009 0.000 1.028 93 I HN 0.028 nan 8.210 nan 0.000 0.398 94 G N 0.189 109.000 108.800 0.019 0.000 2.229 94 G HA2 -0.017 3.976 3.960 0.055 0.000 0.189 94 G HA3 -0.017 3.976 3.960 0.055 0.000 0.189 94 G C 0.446 175.360 174.900 0.024 0.000 1.000 94 G CA -0.241 44.871 45.100 0.021 0.000 0.663 94 G HN 0.857 nan 8.290 nan 0.000 0.493 95 A N 0.241 123.077 122.820 0.027 0.000 2.332 95 A HA 0.621 4.974 4.320 0.055 0.000 0.258 95 A C 0.957 178.560 177.584 0.032 0.000 1.087 95 A CA 0.638 52.693 52.037 0.029 0.000 0.802 95 A CB 0.428 19.450 19.000 0.036 0.000 1.042 95 A HN 0.145 nan 8.150 nan 0.000 0.489 96 D N -0.764 119.650 120.400 0.024 0.000 2.355 96 D HA 0.104 4.777 4.640 0.055 0.000 0.206 96 D C -0.354 175.956 176.300 0.017 0.000 1.010 96 D CA 0.804 54.814 54.000 0.016 0.000 0.875 96 D CB 0.521 41.321 40.800 -0.000 0.000 0.966 96 D HN 0.582 nan 8.370 nan 0.000 0.512 97 D N -1.263 119.156 120.400 0.031 0.000 2.725 97 D HA 0.157 4.830 4.640 0.055 0.000 0.292 97 D C -1.675 174.678 176.300 0.089 0.000 1.288 97 D CA -0.584 53.420 54.000 0.008 0.000 0.784 97 D CB 1.394 42.153 40.800 -0.069 0.000 1.308 97 D HN -0.068 nan 8.370 nan 0.000 0.429 98 Y N -1.551 118.738 120.300 -0.018 0.000 2.571 98 Y HA 0.737 5.320 4.550 0.055 0.000 0.341 98 Y C -1.904 173.987 175.900 -0.015 0.000 1.076 98 Y CA -0.906 57.185 58.100 -0.015 0.000 1.029 98 Y CB 1.092 39.552 38.460 -0.001 0.000 1.308 98 Y HN 0.114 nan 8.280 nan 0.000 0.461 99 V N 2.605 122.608 119.914 0.150 0.000 2.709 99 V HA 0.627 4.780 4.120 0.055 0.000 0.308 99 V C -0.380 175.862 176.094 0.246 0.000 1.062 99 V CA -0.245 62.106 62.300 0.085 0.000 0.901 99 V CB 2.369 34.159 31.823 -0.055 0.000 1.003 99 V HN 1.062 nan 8.190 nan 0.000 0.425 100 T N 2.054 116.771 114.554 0.272 0.000 2.907 100 T HA 0.617 4.999 4.350 0.055 0.000 0.284 100 T C -0.540 174.324 174.700 0.273 0.000 1.004 100 T CA -0.828 61.426 62.100 0.257 0.000 1.063 100 T CB 1.315 70.317 68.868 0.223 0.000 0.992 100 T HN 0.530 nan 8.240 nan 0.000 0.483 101 K N 3.007 123.532 120.400 0.209 0.000 2.185 101 K HA 0.460 4.813 4.320 0.055 0.000 0.269 101 K C -2.427 174.199 176.600 0.044 0.000 0.987 101 K CA -2.077 54.302 56.287 0.152 0.000 0.865 101 K CB 1.272 33.862 32.500 0.149 0.000 1.090 101 K HN 0.536 nan 8.250 nan 0.000 0.450 102 P HA 0.107 nan 4.420 nan 0.000 0.279 102 P C -1.030 176.184 177.300 -0.143 0.000 1.239 102 P CA -0.371 62.606 63.100 -0.204 0.000 0.789 102 P CB 0.353 31.934 31.700 -0.199 0.000 0.933 103 F N -0.177 119.793 119.950 0.034 0.000 2.425 103 F HA 0.573 5.132 4.527 0.054 0.000 0.331 103 F C 0.688 176.506 175.800 0.030 0.000 1.085 103 F CA -1.265 56.754 58.000 0.032 0.000 1.028 103 F CB 0.445 39.463 39.000 0.030 0.000 1.177 103 F HN 0.271 nan 8.300 nan 0.000 0.487 104 S N 0.571 116.402 115.700 0.217 0.000 2.579 104 S HA 0.120 4.623 4.470 0.055 0.000 0.275 104 S C 0.891 175.683 174.600 0.320 0.000 1.345 104 S CA -0.124 58.182 58.200 0.177 0.000 1.031 104 S CB 1.049 64.313 63.200 0.106 0.000 0.892 104 S HN 0.783 nan 8.310 nan 0.000 0.529 105 T N 2.050 116.758 114.554 0.256 0.000 2.665 105 T HA -0.211 4.172 4.350 0.055 0.000 0.268 105 T C 1.871 176.650 174.700 0.133 0.000 1.035 105 T CA 1.887 64.120 62.100 0.222 0.000 1.151 105 T CB -0.475 68.493 68.868 0.168 0.000 0.862 105 T HN 0.748 nan 8.240 nan 0.000 0.438 106 R N 0.867 121.428 120.500 0.100 0.000 2.112 106 R HA -0.220 4.153 4.340 0.055 0.000 0.242 106 R C 2.459 178.789 176.300 0.051 0.000 1.137 106 R CA 2.198 58.336 56.100 0.064 0.000 0.944 106 R CB -0.228 30.104 30.300 0.052 0.000 0.857 106 R HN 0.369 nan 8.270 nan 0.000 0.435 107 E N 0.112 120.352 120.200 0.065 0.000 2.107 107 E HA -0.149 4.233 4.350 0.055 0.000 0.191 107 E C 1.853 178.452 176.600 -0.002 0.000 0.982 107 E CA 0.987 57.408 56.400 0.034 0.000 0.809 107 E CB -0.315 29.418 29.700 0.054 0.000 0.756 107 E HN 0.338 nan 8.360 nan 0.000 0.459 108 L N 0.329 121.554 121.223 0.003 0.000 1.989 108 L HA -0.132 4.240 4.340 0.055 0.000 0.211 108 L C 2.156 178.970 176.870 -0.095 0.000 1.071 108 L CA 1.812 56.574 54.840 -0.129 0.000 0.749 108 L CB -0.506 41.407 42.059 -0.243 0.000 0.890 108 L HN 0.282 nan 8.230 nan 0.000 0.431 109 L N -0.741 120.470 121.223 -0.021 0.000 2.093 109 L HA -0.146 4.227 4.340 0.055 0.000 0.208 109 L C 2.670 179.550 176.870 0.017 0.000 1.085 109 L CA 1.034 55.887 54.840 0.021 0.000 0.755 109 L CB -0.954 41.140 42.059 0.059 0.000 0.904 109 L HN 0.421 nan 8.230 nan 0.000 0.435 110 A N -0.184 122.636 122.820 0.001 0.000 1.898 110 A HA -0.147 4.206 4.320 0.055 0.000 0.216 110 A C 2.397 179.964 177.584 -0.028 0.000 1.181 110 A CA 1.006 53.039 52.037 -0.005 0.000 0.620 110 A CB -0.337 18.658 19.000 -0.008 0.000 0.819 110 A HN 0.217 nan 8.150 nan 0.000 0.442 111 R N -0.343 120.122 120.500 -0.057 0.000 2.091 111 R HA -0.096 4.276 4.340 0.055 0.000 0.238 111 R C 2.145 178.393 176.300 -0.087 0.000 1.136 111 R CA 1.486 57.535 56.100 -0.085 0.000 0.959 111 R CB -1.188 29.040 30.300 -0.120 0.000 0.856 111 R HN 0.424 nan 8.270 nan 0.000 0.437 112 V N 1.516 121.367 119.914 -0.105 0.000 2.261 112 V HA -0.259 3.893 4.120 0.055 0.000 0.246 112 V C 2.606 178.666 176.094 -0.056 0.000 1.047 112 V CA 1.956 64.172 62.300 -0.140 0.000 1.015 112 V CB -0.480 31.183 31.823 -0.268 0.000 0.642 112 V HN 0.333 nan 8.190 nan 0.000 0.446 113 K N 0.214 120.629 120.400 0.025 0.000 2.032 113 K HA -0.198 4.155 4.320 0.055 0.000 0.209 113 K C 2.148 178.761 176.600 0.021 0.000 1.048 113 K CA 1.711 58.039 56.287 0.069 0.000 0.927 113 K CB -0.392 32.154 32.500 0.077 0.000 0.712 113 K HN 0.418 nan 8.250 nan 0.000 0.441 114 A N 1.340 124.157 122.820 -0.004 0.000 1.933 114 A HA -0.164 4.189 4.320 0.055 0.000 0.218 114 A C 1.848 179.422 177.584 -0.018 0.000 1.175 114 A CA 1.660 53.689 52.037 -0.013 0.000 0.628 114 A CB -0.560 18.425 19.000 -0.025 0.000 0.814 114 A HN 0.420 nan 8.150 nan 0.000 0.444 115 N N -0.274 118.408 118.700 -0.030 0.000 2.300 115 N HA 0.000 4.773 4.740 0.055 0.000 0.179 115 N C 1.676 177.174 175.510 -0.019 0.000 1.016 115 N CA 0.923 53.954 53.050 -0.032 0.000 0.876 115 N CB -0.175 38.282 38.487 -0.050 0.000 0.979 115 N HN 0.461 nan 8.380 nan 0.000 0.432 116 L N 0.936 122.152 121.223 -0.011 0.000 2.131 116 L HA -0.081 4.292 4.340 0.055 0.000 0.210 116 L C 2.099 178.977 176.870 0.014 0.000 1.092 116 L CA 1.007 55.852 54.840 0.009 0.000 0.759 116 L CB -0.099 41.984 42.059 0.040 0.000 0.903 116 L HN 0.065 nan 8.230 nan 0.000 0.435 117 R N -0.522 119.985 120.500 0.011 0.000 2.297 117 R HA 0.052 4.425 4.340 0.055 0.000 0.197 117 R C 0.840 177.142 176.300 0.003 0.000 0.943 117 R CA -0.246 55.859 56.100 0.009 0.000 1.038 117 R CB -0.050 30.256 30.300 0.009 0.000 0.957 117 R HN 0.240 nan 8.270 nan 0.000 0.484 118 R N 2.687 123.186 120.500 -0.001 0.000 2.538 118 R HA -0.073 4.300 4.340 0.055 0.000 0.282 118 R C -0.040 176.260 176.300 0.000 0.000 1.009 118 R CA 0.274 56.373 56.100 -0.003 0.000 1.063 118 R CB 0.423 30.719 30.300 -0.006 0.000 0.945 118 R HN 0.097 nan 8.270 nan 0.000 0.414 119 Q N 4.142 123.942 119.800 -0.000 0.000 2.269 119 Q HA -0.035 4.338 4.340 0.055 0.000 0.300 119 Q C -0.081 175.920 176.000 0.002 0.000 1.070 119 Q CA 0.183 55.987 55.803 0.001 0.000 0.957 119 Q CB 0.305 29.043 28.738 0.000 0.000 1.131 119 Q HN 0.571 nan 8.270 nan 0.000 0.377 120 L N 0.000 121.225 121.223 0.003 0.000 2.949 120 L HA 0.000 4.373 4.340 0.055 0.000 0.249 120 L CA 0.000 54.842 54.840 0.004 0.000 0.813 120 L CB 0.000 42.061 42.059 0.003 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502