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 2qdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENAAGQ FMWP 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 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 T N -0.670 113.919 114.554 0.058 0.000 2.874 2 T HA 0.442 4.795 4.350 0.005 0.000 0.281 2 T C 0.704 175.456 174.700 0.088 0.000 0.994 2 T CA -0.348 61.784 62.100 0.052 0.000 1.015 2 T CB 1.323 70.217 68.868 0.044 0.000 1.028 2 T HN 0.841 nan 8.240 nan 0.000 0.523 3 M N 0.335 119.978 119.600 0.072 0.000 2.117 3 M HA -0.023 4.459 4.480 0.005 0.000 0.262 3 M C 2.225 178.620 176.300 0.158 0.000 1.065 3 M CA 1.791 57.162 55.300 0.119 0.000 1.114 3 M CB -1.006 31.636 32.600 0.070 0.000 1.361 3 M HN 0.913 nan 8.290 nan 0.000 0.408 4 E N -0.689 119.566 120.200 0.093 0.000 2.058 4 E HA -0.277 4.076 4.350 0.005 0.000 0.194 4 E C 2.053 178.690 176.600 0.062 0.000 0.997 4 E CA 1.746 58.186 56.400 0.067 0.000 0.801 4 E CB -0.102 29.622 29.700 0.042 0.000 0.746 4 E HN 0.692 nan 8.360 nan 0.000 0.450 5 Q N -0.530 119.313 119.800 0.073 0.000 2.084 5 Q HA -0.179 4.164 4.340 0.005 0.000 0.202 5 Q C 2.003 178.047 176.000 0.072 0.000 0.978 5 Q CA 1.516 57.355 55.803 0.059 0.000 0.844 5 Q CB -0.247 28.528 28.738 0.062 0.000 0.898 5 Q HN 0.303 nan 8.270 nan 0.000 0.426 6 F N 1.275 121.216 119.950 -0.015 0.000 2.043 6 F HA -0.263 4.267 4.527 0.004 0.000 0.297 6 F C 1.759 177.538 175.800 -0.035 0.000 1.121 6 F CA 1.516 59.500 58.000 -0.027 0.000 1.199 6 F CB -0.367 38.619 39.000 -0.023 0.000 0.968 6 F HN -0.019 nan 8.300 nan 0.000 0.478 7 L N -0.528 120.641 121.223 -0.091 0.000 2.042 7 L HA -0.271 4.072 4.340 0.005 0.000 0.210 7 L C 2.355 179.099 176.870 -0.210 0.000 1.076 7 L CA 1.960 56.685 54.840 -0.191 0.000 0.749 7 L CB -1.182 40.877 42.059 -0.001 0.000 0.893 7 L HN 0.203 nan 8.230 nan 0.000 0.432 8 T N -0.972 113.506 114.554 -0.126 0.000 2.821 8 T HA -0.150 4.203 4.350 0.005 0.000 0.267 8 T C 2.113 176.726 174.700 -0.144 0.000 1.046 8 T CA 1.423 63.461 62.100 -0.104 0.000 1.139 8 T CB -0.198 68.638 68.868 -0.053 0.000 0.871 8 T HN 0.563 nan 8.240 nan 0.000 0.454 9 S N 2.191 117.781 115.700 -0.183 0.000 2.402 9 S HA -0.098 4.375 4.470 0.005 0.000 0.233 9 S C 2.061 176.509 174.600 -0.253 0.000 1.030 9 S CA 0.919 59.004 58.200 -0.192 0.000 1.003 9 S CB -0.965 62.132 63.200 -0.170 0.000 0.813 9 S HN 0.474 nan 8.310 nan 0.000 0.477 10 L N 1.510 122.512 121.223 -0.368 0.000 2.012 10 L HA -0.160 4.183 4.340 0.005 0.000 0.210 10 L C 2.595 179.360 176.870 -0.175 0.000 1.073 10 L CA 1.888 56.527 54.840 -0.335 0.000 0.748 10 L CB -0.887 40.945 42.059 -0.378 0.000 0.891 10 L HN 0.310 nan 8.230 nan 0.000 0.431 11 D N -0.219 120.103 120.400 -0.130 0.000 2.117 11 D HA -0.171 4.472 4.640 0.005 0.000 0.198 11 D C 2.356 178.627 176.300 -0.049 0.000 0.982 11 D CA 1.326 55.286 54.000 -0.066 0.000 0.828 11 D CB -0.117 40.651 40.800 -0.054 0.000 0.967 11 D HN 0.350 nan 8.370 nan 0.000 0.464 12 M N 0.131 119.691 119.600 -0.067 0.000 2.159 12 M HA -0.097 4.385 4.480 0.005 0.000 0.263 12 M C 2.339 178.612 176.300 -0.044 0.000 1.063 12 M CA 1.022 56.293 55.300 -0.048 0.000 1.110 12 M CB -0.179 32.389 32.600 -0.053 0.000 1.374 12 M HN -0.017 nan 8.290 nan 0.000 0.411 13 I N -0.368 120.154 120.570 -0.079 0.000 2.163 13 I HA -0.301 3.872 4.170 0.005 0.000 0.240 13 I C 2.682 178.787 176.117 -0.019 0.000 1.081 13 I CA 1.277 62.526 61.300 -0.085 0.000 1.353 13 I CB -0.526 37.369 38.000 -0.175 0.000 1.054 13 I HN 0.288 nan 8.210 nan 0.000 0.407 14 R N 1.191 121.705 120.500 0.023 0.000 2.119 14 R HA -0.246 4.097 4.340 0.005 0.000 0.246 14 R C 2.488 178.886 176.300 0.163 0.000 1.146 14 R CA 2.267 58.474 56.100 0.179 0.000 0.962 14 R CB -0.335 30.057 30.300 0.154 0.000 0.863 14 R HN 0.502 nan 8.270 nan 0.000 0.442 15 S N -1.028 114.717 115.700 0.074 0.000 2.419 15 S HA -0.067 4.406 4.470 0.005 0.000 0.233 15 S C 1.974 176.615 174.600 0.067 0.000 1.016 15 S CA 1.076 59.311 58.200 0.059 0.000 0.974 15 S CB -0.374 62.840 63.200 0.022 0.000 0.786 15 S HN 0.540 nan 8.310 nan 0.000 0.492 16 G N -0.858 107.979 108.800 0.062 0.000 2.712 16 G HA2 0.047 4.010 3.960 0.005 0.000 0.212 16 G HA3 0.047 4.010 3.960 0.005 0.000 0.212 16 G C 1.177 176.136 174.900 0.099 0.000 1.142 16 G CA 0.786 45.919 45.100 0.055 0.000 0.789 16 G HN 0.622 nan 8.290 nan 0.000 0.535 17 c N -0.919 117.792 118.600 0.186 0.000 2.683 17 c HA 0.513 5.086 4.570 0.005 0.000 0.491 17 c C 3.218 177.618 174.090 0.517 0.000 1.342 17 c CA 0.503 57.026 56.329 0.324 0.000 2.476 17 c CB -0.161 42.496 42.510 0.244 0.000 3.150 17 c HN 0.470 nan 8.230 nan 0.000 0.551 18 A N 2.228 125.355 122.820 0.511 0.000 1.917 18 A HA -0.136 4.187 4.320 0.005 0.000 0.219 18 A C -0.245 177.472 177.584 0.222 0.000 1.182 18 A CA 2.157 54.402 52.037 0.347 0.000 0.633 18 A CB -1.920 17.152 19.000 0.120 0.000 0.819 18 A HN 0.508 nan 8.150 nan 0.000 0.448 19 P HA -0.094 nan 4.420 nan 0.000 0.228 19 P C 0.863 178.145 177.300 -0.030 0.000 1.151 19 P CA 1.136 64.261 63.100 0.043 0.000 0.770 19 P CB -0.024 31.690 31.700 0.023 0.000 0.786 20 K N -1.993 118.343 120.400 -0.106 0.000 2.418 20 K HA 0.090 4.413 4.320 0.005 0.000 0.195 20 K C 0.283 176.487 176.600 -0.660 0.000 1.035 20 K CA 0.466 56.492 56.287 -0.435 0.000 1.003 20 K CB 0.007 32.115 32.500 -0.653 0.000 0.793 20 K HN 0.198 nan 8.250 nan 0.000 0.494 21 F N 0.503 120.492 119.950 0.065 0.000 2.618 21 F HA 0.323 4.853 4.527 0.004 0.000 0.332 21 F C 0.075 175.883 175.800 0.012 0.000 1.061 21 F CA -1.283 56.747 58.000 0.050 0.000 0.974 21 F CB 1.110 40.162 39.000 0.087 0.000 1.310 21 F HN -0.410 nan 8.300 nan 0.000 0.491 22 K N 2.794 123.324 120.400 0.216 0.000 2.266 22 K HA 0.569 4.892 4.320 0.005 0.000 0.274 22 K C -1.692 174.951 176.600 0.073 0.000 1.090 22 K CA -0.052 56.295 56.287 0.102 0.000 0.925 22 K CB 0.056 32.598 32.500 0.070 0.000 1.225 22 K HN 0.604 nan 8.250 nan 0.000 0.458 23 L N 3.683 124.923 121.223 0.029 0.000 2.370 23 L HA 0.479 4.822 4.340 0.005 0.000 0.266 23 L C -0.449 176.392 176.870 -0.048 0.000 1.002 23 L CA -1.084 53.734 54.840 -0.035 0.000 0.818 23 L CB 2.190 44.179 42.059 -0.117 0.000 1.325 23 L HN 0.410 nan 8.230 nan 0.000 0.418 24 K N 0.669 121.034 120.400 -0.059 0.000 2.211 24 K HA 0.287 4.610 4.320 0.005 0.000 0.275 24 K C 0.540 177.088 176.600 -0.086 0.000 1.024 24 K CA -0.441 55.808 56.287 -0.063 0.000 0.887 24 K CB 1.812 34.276 32.500 -0.061 0.000 1.084 24 K HN 0.557 nan 8.250 nan 0.000 0.463 25 T N 1.794 116.302 114.554 -0.077 0.000 2.803 25 T HA -0.197 4.156 4.350 0.005 0.000 0.269 25 T C 1.616 176.262 174.700 -0.091 0.000 1.052 25 T CA 1.675 63.728 62.100 -0.078 0.000 1.136 25 T CB -0.078 68.756 68.868 -0.058 0.000 0.864 25 T HN 0.723 nan 8.240 nan 0.000 0.467 26 E N 1.472 121.607 120.200 -0.108 0.000 2.110 26 E HA -0.211 4.142 4.350 0.005 0.000 0.193 26 E C 1.307 177.774 176.600 -0.222 0.000 0.988 26 E CA 1.480 57.790 56.400 -0.150 0.000 0.804 26 E CB -0.328 29.276 29.700 -0.160 0.000 0.745 26 E HN 0.382 nan 8.360 nan 0.000 0.458 27 D N 1.472 121.748 120.400 -0.207 0.000 2.097 27 D HA -0.057 4.586 4.640 0.005 0.000 0.197 27 D C 2.314 178.583 176.300 -0.051 0.000 0.984 27 D CA 0.884 54.771 54.000 -0.190 0.000 0.826 27 D CB -0.343 40.456 40.800 -0.002 0.000 0.973 27 D HN 0.205 nan 8.370 nan 0.000 0.460 28 L N 0.877 122.057 121.223 -0.073 0.000 2.042 28 L HA -0.177 4.166 4.340 0.005 0.000 0.210 28 L C 1.827 178.699 176.870 0.005 0.000 1.076 28 L CA 1.097 55.909 54.840 -0.047 0.000 0.749 28 L CB -0.338 41.651 42.059 -0.116 0.000 0.893 28 L HN -0.053 nan 8.230 nan 0.000 0.432 29 D N -0.224 120.157 120.400 -0.031 0.000 2.178 29 D HA -0.106 4.537 4.640 0.005 0.000 0.202 29 D C 2.346 178.650 176.300 0.005 0.000 0.974 29 D CA 0.832 54.825 54.000 -0.011 0.000 0.841 29 D CB -0.038 40.742 40.800 -0.033 0.000 0.953 29 D HN 0.283 nan 8.370 nan 0.000 0.478 30 R N 0.190 120.669 120.500 -0.035 0.000 2.066 30 R HA 0.012 4.355 4.340 0.005 0.000 0.232 30 R C 2.514 178.874 176.300 0.100 0.000 1.131 30 R CA 0.612 56.717 56.100 0.008 0.000 0.955 30 R CB -0.326 29.894 30.300 -0.134 0.000 0.851 30 R HN 0.207 nan 8.270 nan 0.000 0.432 31 L N 0.294 121.546 121.223 0.047 0.000 2.046 31 L HA -0.154 4.189 4.340 0.005 0.000 0.208 31 L C 2.638 179.652 176.870 0.240 0.000 1.077 31 L CA 1.095 55.901 54.840 -0.056 0.000 0.747 31 L CB -0.436 41.526 42.059 -0.163 0.000 0.896 31 L HN 0.098 nan 8.230 nan 0.000 0.432 32 R N 1.032 121.649 120.500 0.195 0.000 2.117 32 R HA -0.162 4.181 4.340 0.005 0.000 0.243 32 R C 1.771 178.170 176.300 0.165 0.000 1.143 32 R CA 2.020 58.224 56.100 0.172 0.000 0.968 32 R CB -0.735 29.620 30.300 0.091 0.000 0.863 32 R HN 0.412 nan 8.270 nan 0.000 0.444 33 V N -3.180 116.841 119.914 0.178 0.000 3.596 33 V HA 0.438 4.561 4.120 0.005 0.000 0.289 33 V C 1.050 177.322 176.094 0.297 0.000 1.336 33 V CA 0.454 62.867 62.300 0.189 0.000 1.137 33 V CB -0.146 31.758 31.823 0.134 0.000 0.966 33 V HN 0.409 nan 8.190 nan 0.000 0.428 34 G N 0.746 109.815 108.800 0.448 0.000 2.136 34 G HA2 -0.270 3.693 3.960 0.005 0.000 0.242 34 G HA3 -0.270 3.693 3.960 0.005 0.000 0.242 34 G C -0.090 175.158 174.900 0.581 0.000 0.989 34 G CA 0.338 45.870 45.100 0.720 0.000 0.682 34 G HN 0.735 nan 8.290 nan 0.000 0.522 35 D N -0.224 120.428 120.400 0.419 0.000 2.441 35 D HA 0.505 5.147 4.640 0.005 0.000 0.221 35 D C 0.449 176.979 176.300 0.383 0.000 1.156 35 D CA -0.825 53.385 54.000 0.350 0.000 0.896 35 D CB -0.280 40.662 40.800 0.237 0.000 1.028 35 D HN 0.040 nan 8.370 nan 0.000 0.509 36 F N 1.938 121.966 119.950 0.130 0.000 2.684 36 F HA 0.242 4.771 4.527 0.003 0.000 0.298 36 F C 0.936 176.701 175.800 -0.058 0.000 1.120 36 F CA -0.510 57.476 58.000 -0.024 0.000 1.332 36 F CB 0.100 38.985 39.000 -0.192 0.000 0.986 36 F HN 0.229 nan 8.300 nan 0.000 0.524 37 N N 1.978 120.831 118.700 0.254 0.000 3.250 37 N HA 0.173 4.915 4.740 0.005 0.000 0.307 37 N C -0.895 174.794 175.510 0.298 0.000 1.355 37 N CA 0.252 53.423 53.050 0.202 0.000 1.192 37 N CB -0.094 38.500 38.487 0.179 0.000 1.478 37 N HN 0.255 nan 8.380 nan 0.000 0.543 38 F N -2.155 117.835 119.950 0.066 0.000 2.719 38 F HA 0.552 5.080 4.527 0.001 0.000 0.309 38 F C -3.067 172.742 175.800 0.015 0.000 1.138 38 F CA -2.430 55.585 58.000 0.025 0.000 0.943 38 F CB 0.393 39.392 39.000 -0.003 0.000 1.304 38 F HN -0.197 nan 8.300 nan 0.000 0.445 39 P HA 0.264 nan 4.420 nan 0.000 0.271 39 P C -2.585 174.604 177.300 -0.184 0.000 1.233 39 P CA -0.660 62.386 63.100 -0.090 0.000 0.764 39 P CB 0.238 31.939 31.700 0.002 0.000 0.825 40 P HA 0.104 nan 4.420 nan 0.000 0.284 40 P C -0.216 176.919 177.300 -0.274 0.000 1.253 40 P CA -0.318 62.511 63.100 -0.452 0.000 0.800 40 P CB 0.887 32.024 31.700 -0.939 0.000 0.961 41 S N 1.443 117.044 115.700 -0.165 0.000 2.624 41 S HA 0.044 4.517 4.470 0.005 0.000 0.263 41 S C 1.380 175.886 174.600 -0.157 0.000 1.287 41 S CA -0.178 57.952 58.200 -0.116 0.000 0.990 41 S CB 0.635 63.803 63.200 -0.052 0.000 0.950 41 S HN 0.406 nan 8.310 nan 0.000 0.561 42 Q N 0.636 120.378 119.800 -0.097 0.000 2.124 42 Q HA -0.112 4.231 4.340 0.005 0.000 0.202 42 Q C 1.269 177.225 176.000 -0.073 0.000 0.977 42 Q CA 2.277 58.031 55.803 -0.081 0.000 0.850 42 Q CB -0.787 27.938 28.738 -0.022 0.000 0.901 42 Q HN 0.888 nan 8.270 nan 0.000 0.429 43 D N -0.756 119.626 120.400 -0.030 0.000 2.097 43 D HA -0.163 4.480 4.640 0.005 0.000 0.195 43 D C 1.570 177.735 176.300 -0.225 0.000 0.989 43 D CA 1.113 55.103 54.000 -0.016 0.000 0.827 43 D CB -0.136 40.725 40.800 0.103 0.000 0.966 43 D HN 0.211 nan 8.370 nan 0.000 0.456 44 L N 0.083 121.211 121.223 -0.157 0.000 2.046 44 L HA -0.107 4.236 4.340 0.005 0.000 0.208 44 L C 1.999 178.789 176.870 -0.133 0.000 1.077 44 L CA 1.511 56.267 54.840 -0.139 0.000 0.747 44 L CB -0.289 41.695 42.059 -0.125 0.000 0.896 44 L HN 0.109 nan 8.230 nan 0.000 0.432 45 M N -2.104 117.361 119.600 -0.226 0.000 2.086 45 M HA -0.273 4.210 4.480 0.005 0.000 0.261 45 M C 2.370 178.596 176.300 -0.123 0.000 1.067 45 M CA 1.873 57.066 55.300 -0.178 0.000 1.116 45 M CB -0.838 31.605 32.600 -0.261 0.000 1.348 45 M HN 0.356 nan 8.290 nan 0.000 0.407 46 c N -0.757 117.717 118.600 -0.210 0.000 2.432 46 c HA -0.153 4.419 4.570 0.005 0.000 0.280 46 c C 2.656 176.427 174.090 -0.530 0.000 1.353 46 c CA 0.248 56.440 56.329 -0.228 0.000 1.766 46 c CB -1.306 41.181 42.510 -0.038 0.000 1.924 46 c HN 0.542 nan 8.230 nan 0.000 0.509 47 Y N 2.832 122.546 120.300 -0.977 0.000 2.181 47 Y HA -0.231 4.321 4.550 0.004 0.000 0.288 47 Y C 2.717 178.569 175.900 -0.080 0.000 1.146 47 Y CA 2.319 59.983 58.100 -0.728 0.000 1.164 47 Y CB -0.706 37.459 38.460 -0.492 0.000 0.982 47 Y HN 0.432 nan 8.280 nan 0.000 0.515 48 T N -1.775 112.730 114.554 -0.081 0.000 2.867 48 T HA -0.193 4.160 4.350 0.005 0.000 0.268 48 T C 1.934 176.704 174.700 0.116 0.000 1.057 48 T CA 1.523 63.672 62.100 0.082 0.000 1.136 48 T CB -0.452 68.401 68.868 -0.025 0.000 0.874 48 T HN 0.441 nan 8.240 nan 0.000 0.466 49 K N 0.065 120.482 120.400 0.029 0.000 2.057 49 K HA -0.068 4.255 4.320 0.005 0.000 0.206 49 K C 2.658 179.299 176.600 0.068 0.000 1.050 49 K CA 1.281 57.606 56.287 0.063 0.000 0.935 49 K CB -0.796 31.741 32.500 0.062 0.000 0.715 49 K HN 0.440 nan 8.250 nan 0.000 0.439 50 c N 0.506 119.141 118.600 0.058 0.000 2.413 50 c HA -0.073 4.500 4.570 0.005 0.000 0.276 50 c C 2.462 176.545 174.090 -0.010 0.000 1.248 50 c CA 0.917 57.299 56.329 0.089 0.000 1.742 50 c CB -0.739 41.929 42.510 0.262 0.000 2.017 50 c HN 0.406 nan 8.230 nan 0.000 0.481 51 V N 0.964 120.812 119.914 -0.109 0.000 2.295 51 V HA -0.170 3.953 4.120 0.005 0.000 0.246 51 V C 2.694 178.736 176.094 -0.087 0.000 1.049 51 V CA 2.599 64.797 62.300 -0.171 0.000 1.024 51 V CB -0.864 30.789 31.823 -0.284 0.000 0.648 51 V HN 0.639 nan 8.190 nan 0.000 0.447 52 S N -0.105 115.627 115.700 0.053 0.000 2.399 52 S HA -0.077 4.396 4.470 0.005 0.000 0.231 52 S C 1.884 176.510 174.600 0.042 0.000 1.022 52 S CA 1.286 59.532 58.200 0.077 0.000 0.983 52 S CB -0.317 62.986 63.200 0.172 0.000 0.803 52 S HN 0.448 nan 8.310 nan 0.000 0.480 53 L N 0.625 121.871 121.223 0.038 0.000 2.093 53 L HA -0.029 4.314 4.340 0.005 0.000 0.208 53 L C 2.539 179.414 176.870 0.009 0.000 1.085 53 L CA 1.031 55.888 54.840 0.030 0.000 0.755 53 L CB -0.387 41.698 42.059 0.043 0.000 0.904 53 L HN 0.355 nan 8.230 nan 0.000 0.435 54 M N -0.373 119.221 119.600 -0.009 0.000 2.108 54 M HA -0.210 4.273 4.480 0.005 0.000 0.261 54 M C 2.206 178.487 176.300 -0.031 0.000 1.066 54 M CA 2.025 57.309 55.300 -0.027 0.000 1.107 54 M CB -0.080 32.490 32.600 -0.051 0.000 1.356 54 M HN 0.266 nan 8.290 nan 0.000 0.406 55 A N -0.419 122.377 122.820 -0.041 0.000 2.119 55 A HA 0.198 4.521 4.320 0.005 0.000 0.217 55 A C 1.584 179.170 177.584 0.003 0.000 1.153 55 A CA 0.960 52.981 52.037 -0.027 0.000 0.692 55 A CB -1.108 17.864 19.000 -0.047 0.000 0.799 55 A HN 0.795 nan 8.150 nan 0.000 0.458 56 G N -0.811 107.992 108.800 0.005 0.000 2.221 56 G HA2 -0.294 3.669 3.960 0.005 0.000 0.265 56 G HA3 -0.294 3.669 3.960 0.005 0.000 0.265 56 G C 0.726 175.622 174.900 -0.006 0.000 1.041 56 G CA 1.408 46.510 45.100 0.003 0.000 0.807 56 G HN 1.276 nan 8.290 nan 0.000 0.502 57 T N -3.760 110.804 114.554 0.018 0.000 3.022 57 T HA 0.497 4.850 4.350 0.005 0.000 0.250 57 T C 1.011 175.713 174.700 0.005 0.000 1.060 57 T CA 1.038 63.145 62.100 0.011 0.000 1.013 57 T CB 0.534 69.508 68.868 0.177 0.000 0.982 57 T HN 1.677 nan 8.240 nan 0.000 0.508 58 V N 0.204 120.142 119.914 0.040 0.000 3.141 58 V HA 0.828 4.951 4.120 0.005 0.000 0.312 58 V C -1.161 174.938 176.094 0.009 0.000 1.157 58 V CA -1.480 60.840 62.300 0.033 0.000 1.041 58 V CB 1.866 33.741 31.823 0.086 0.000 1.071 58 V HN 0.420 nan 8.190 nan 0.000 0.441 59 N N 0.324 119.028 118.700 0.006 0.000 2.604 59 N HA 0.413 5.156 4.740 0.005 0.000 0.297 59 N C 0.314 175.844 175.510 0.034 0.000 1.266 59 N CA -0.775 52.284 53.050 0.015 0.000 0.961 59 N CB 0.544 39.037 38.487 0.009 0.000 1.166 59 N HN 0.686 nan 8.380 nan 0.000 0.601 60 K N -0.565 119.856 120.400 0.036 0.000 2.360 60 K HA -0.024 4.299 4.320 0.005 0.000 0.201 60 K C 0.666 177.299 176.600 0.054 0.000 1.046 60 K CA 1.044 57.358 56.287 0.046 0.000 0.945 60 K CB -0.089 32.435 32.500 0.041 0.000 0.750 60 K HN 0.476 nan 8.250 nan 0.000 0.464 61 K N -0.669 119.763 120.400 0.054 0.000 2.404 61 K HA 0.060 4.383 4.320 0.005 0.000 0.194 61 K C 0.805 177.454 176.600 0.081 0.000 1.023 61 K CA 0.448 56.776 56.287 0.067 0.000 1.094 61 K CB 0.791 33.332 32.500 0.068 0.000 0.841 61 K HN 0.267 nan 8.250 nan 0.000 0.523 62 G N 1.921 110.763 108.800 0.070 0.000 2.159 62 G HA2 -0.285 3.678 3.960 0.005 0.000 0.256 62 G HA3 -0.285 3.678 3.960 0.005 0.000 0.256 62 G C -0.501 174.435 174.900 0.060 0.000 0.977 62 G CA -0.147 44.999 45.100 0.076 0.000 0.652 62 G HN 0.392 nan 8.290 nan 0.000 0.531 63 E N -0.118 120.097 120.200 0.025 0.000 2.257 63 E HA 0.418 4.771 4.350 0.005 0.000 0.278 63 E C -0.170 176.273 176.600 -0.261 0.000 1.049 63 E CA -0.781 55.548 56.400 -0.120 0.000 0.876 63 E CB 0.696 30.409 29.700 0.021 0.000 1.035 63 E HN 0.231 nan 8.360 nan 0.000 0.419 64 F N 4.073 123.499 119.950 -0.873 0.000 2.467 64 F HA 0.105 4.636 4.527 0.006 0.000 0.362 64 F C 0.302 175.954 175.800 -0.246 0.000 1.090 64 F CA -0.662 57.069 58.000 -0.448 0.000 1.202 64 F CB 0.469 39.281 39.000 -0.313 0.000 1.113 64 F HN 0.280 nan 8.300 nan 0.000 0.541 65 N N 5.317 123.595 118.700 -0.703 0.000 2.801 65 N HA 0.256 4.999 4.740 0.005 0.000 0.235 65 N C 0.597 175.658 175.510 -0.748 0.000 1.069 65 N CA 0.365 53.100 53.050 -0.526 0.000 0.946 65 N CB 1.036 39.350 38.487 -0.288 0.000 1.212 65 N HN 0.807 nan 8.380 nan 0.000 0.509 66 A N 5.052 127.504 122.820 -0.612 0.000 1.877 66 A HA -0.023 4.300 4.320 0.005 0.000 0.216 66 A C -0.537 176.943 177.584 -0.173 0.000 1.186 66 A CA 1.206 53.017 52.037 -0.377 0.000 0.620 66 A CB -1.016 17.988 19.000 0.007 0.000 0.822 66 A HN 0.476 nan 8.150 nan 0.000 0.443 67 P HA -0.151 nan 4.420 nan 0.000 0.216 67 P C 1.557 178.808 177.300 -0.082 0.000 1.153 67 P CA 1.627 64.685 63.100 -0.070 0.000 0.848 67 P CB -0.025 31.646 31.700 -0.048 0.000 0.787 68 K N -0.137 120.190 120.400 -0.121 0.000 2.057 68 K HA -0.077 4.246 4.320 0.005 0.000 0.206 68 K C 2.028 178.572 176.600 -0.093 0.000 1.050 68 K CA 1.292 57.521 56.287 -0.097 0.000 0.935 68 K CB -0.634 31.806 32.500 -0.101 0.000 0.715 68 K HN -0.074 nan 8.250 nan 0.000 0.439 69 A N 1.618 124.340 122.820 -0.164 0.000 1.892 69 A HA -0.179 4.144 4.320 0.005 0.000 0.218 69 A C 2.134 179.728 177.584 0.017 0.000 1.188 69 A CA 1.553 53.550 52.037 -0.067 0.000 0.631 69 A CB -0.758 18.180 19.000 -0.103 0.000 0.822 69 A HN 0.337 nan 8.150 nan 0.000 0.447 70 L N -0.880 120.345 121.223 0.004 0.000 2.012 70 L HA -0.231 4.112 4.340 0.005 0.000 0.210 70 L C 3.115 179.974 176.870 -0.018 0.000 1.073 70 L CA 1.187 56.037 54.840 0.016 0.000 0.748 70 L CB -0.571 41.494 42.059 0.011 0.000 0.891 70 L HN 0.450 nan 8.230 nan 0.000 0.431 71 A N -0.955 121.846 122.820 -0.032 0.000 1.933 71 A HA -0.210 4.113 4.320 0.005 0.000 0.218 71 A C 2.210 179.749 177.584 -0.075 0.000 1.175 71 A CA 1.375 53.386 52.037 -0.044 0.000 0.628 71 A CB -0.305 18.681 19.000 -0.024 0.000 0.814 71 A HN 0.397 nan 8.150 nan 0.000 0.444 72 Q N -0.566 119.210 119.800 -0.040 0.000 2.389 72 Q HA 0.141 4.484 4.340 0.005 0.000 0.204 72 Q C 2.011 177.971 176.000 -0.067 0.000 0.944 72 Q CA 0.333 56.125 55.803 -0.019 0.000 0.908 72 Q CB -0.343 28.421 28.738 0.044 0.000 1.002 72 Q HN 0.724 nan 8.270 nan 0.000 0.493 73 L N 0.934 122.127 121.223 -0.050 0.000 1.997 73 L HA -0.223 4.120 4.340 0.005 0.000 0.216 73 L C -0.600 176.222 176.870 -0.080 0.000 1.074 73 L CA 1.702 56.527 54.840 -0.025 0.000 0.763 73 L CB -1.719 40.346 42.059 0.011 0.000 0.890 73 L HN 0.144 nan 8.230 nan 0.000 0.434 74 P HA -0.165 nan 4.420 nan 0.000 0.222 74 P C 0.704 177.924 177.300 -0.134 0.000 1.142 74 P CA 1.544 64.528 63.100 -0.194 0.000 0.788 74 P CB -0.128 31.401 31.700 -0.286 0.000 0.767 75 H N -2.861 116.220 119.070 0.018 0.000 2.575 75 H HA 0.224 4.782 4.556 0.005 0.000 0.267 75 H C 1.680 177.028 175.328 0.032 0.000 0.966 75 H CA -0.074 55.986 56.048 0.020 0.000 1.165 75 H CB 0.068 29.837 29.762 0.011 0.000 1.433 75 H HN 0.090 nan 8.280 nan 0.000 0.544 76 L N 0.261 121.551 121.223 0.111 0.000 2.349 76 L HA 0.144 4.487 4.340 0.005 0.000 0.200 76 L C 0.547 177.501 176.870 0.141 0.000 1.064 76 L CA 0.004 54.909 54.840 0.109 0.000 0.821 76 L CB 0.463 42.569 42.059 0.079 0.000 1.027 76 L HN 0.093 nan 8.230 nan 0.000 0.476 77 V N -3.540 116.395 119.914 0.034 0.000 3.019 77 V HA 0.624 4.747 4.120 0.005 0.000 0.317 77 V C -2.672 173.335 176.094 -0.145 0.000 1.094 77 V CA -2.246 59.967 62.300 -0.146 0.000 1.000 77 V CB 1.439 33.124 31.823 -0.231 0.000 1.060 77 V HN -0.120 nan 8.190 nan 0.000 0.443 78 P HA 0.390 nan 4.420 nan 0.000 0.276 78 P C -2.464 174.762 177.300 -0.122 0.000 1.252 78 P CA -1.836 61.181 63.100 -0.139 0.000 0.802 78 P CB 0.590 32.204 31.700 -0.142 0.000 1.035 79 P HA -0.170 nan 4.420 nan 0.000 0.218 79 P C 1.058 178.324 177.300 -0.056 0.000 1.146 79 P CA 1.596 64.665 63.100 -0.051 0.000 0.813 79 P CB -0.097 31.585 31.700 -0.030 0.000 0.778 80 E N -1.652 118.507 120.200 -0.068 0.000 2.338 80 E HA -0.043 4.310 4.350 0.005 0.000 0.197 80 E C 1.588 178.144 176.600 -0.074 0.000 1.007 80 E CA 1.036 57.400 56.400 -0.060 0.000 0.849 80 E CB -0.510 29.157 29.700 -0.055 0.000 0.774 80 E HN 0.334 nan 8.360 nan 0.000 0.506 81 M N -0.900 118.629 119.600 -0.118 0.000 2.313 81 M HA 0.189 4.672 4.480 0.005 0.000 0.273 81 M C 1.107 177.368 176.300 -0.065 0.000 1.049 81 M CA -0.171 55.059 55.300 -0.116 0.000 1.004 81 M CB 0.457 32.905 32.600 -0.253 0.000 1.461 81 M HN 0.083 nan 8.290 nan 0.000 0.514 82 M N 0.671 120.236 119.600 -0.058 0.000 2.065 82 M HA -0.194 4.288 4.480 0.005 0.000 0.259 82 M C 2.067 178.362 176.300 -0.008 0.000 1.069 82 M CA 2.051 57.333 55.300 -0.030 0.000 1.110 82 M CB -0.960 31.619 32.600 -0.034 0.000 1.328 82 M HN 0.233 nan 8.290 nan 0.000 0.405 83 E N 0.324 120.516 120.200 -0.013 0.000 2.047 83 E HA -0.142 4.211 4.350 0.005 0.000 0.191 83 E C 1.865 178.459 176.600 -0.009 0.000 0.987 83 E CA 1.417 57.811 56.400 -0.011 0.000 0.799 83 E CB -0.105 29.587 29.700 -0.014 0.000 0.752 83 E HN 0.220 nan 8.360 nan 0.000 0.449 84 M N 0.271 119.870 119.600 -0.002 0.000 2.159 84 M HA -0.061 4.422 4.480 0.005 0.000 0.263 84 M C 2.312 178.617 176.300 0.008 0.000 1.063 84 M CA 1.334 56.634 55.300 0.000 0.000 1.110 84 M CB -1.150 31.466 32.600 0.027 0.000 1.374 84 M HN 0.026 nan 8.290 nan 0.000 0.411 85 S N -0.092 115.644 115.700 0.060 0.000 2.356 85 S HA -0.083 4.390 4.470 0.005 0.000 0.223 85 S C 2.035 176.682 174.600 0.080 0.000 1.032 85 S CA 0.988 59.271 58.200 0.138 0.000 1.005 85 S CB -0.218 63.086 63.200 0.172 0.000 0.867 85 S HN 0.419 nan 8.310 nan 0.000 0.449 86 R N 1.093 121.620 120.500 0.045 0.000 2.091 86 R HA -0.079 4.264 4.340 0.005 0.000 0.238 86 R C 2.387 178.671 176.300 -0.026 0.000 1.136 86 R CA 1.396 57.511 56.100 0.026 0.000 0.959 86 R CB -0.199 30.108 30.300 0.011 0.000 0.856 86 R HN 0.334 nan 8.270 nan 0.000 0.437 87 K N -0.358 120.007 120.400 -0.058 0.000 2.032 87 K HA -0.093 4.230 4.320 0.005 0.000 0.209 87 K C 2.186 178.669 176.600 -0.195 0.000 1.048 87 K CA 1.783 58.011 56.287 -0.098 0.000 0.927 87 K CB -0.030 32.418 32.500 -0.087 0.000 0.712 87 K HN 0.055 nan 8.250 nan 0.000 0.441 88 S N 0.489 115.997 115.700 -0.320 0.000 2.383 88 S HA -0.088 4.385 4.470 0.005 0.000 0.227 88 S C 2.050 176.128 174.600 -0.870 0.000 1.026 88 S CA 0.858 58.628 58.200 -0.718 0.000 0.981 88 S CB -0.101 62.466 63.200 -1.054 0.000 0.818 88 S HN 0.037 nan 8.310 nan 0.000 0.472 89 V N 2.365 122.024 119.914 -0.425 0.000 2.255 89 V HA -0.185 3.937 4.120 0.005 0.000 0.247 89 V C 2.591 178.739 176.094 0.089 0.000 1.051 89 V CA 1.698 64.055 62.300 0.096 0.000 1.018 89 V CB -0.573 31.455 31.823 0.342 0.000 0.641 89 V HN 0.403 nan 8.190 nan 0.000 0.445 90 E N 0.270 120.472 120.200 0.004 0.000 2.051 90 E HA -0.177 4.176 4.350 0.005 0.000 0.192 90 E C 2.300 178.882 176.600 -0.031 0.000 0.991 90 E CA 1.593 57.999 56.400 0.011 0.000 0.799 90 E CB -0.571 29.122 29.700 -0.011 0.000 0.748 90 E HN 0.582 nan 8.360 nan 0.000 0.449 91 A N -0.044 122.703 122.820 -0.121 0.000 2.067 91 A HA -0.106 4.217 4.320 0.005 0.000 0.219 91 A C 2.078 179.582 177.584 -0.134 0.000 1.158 91 A CA 1.016 52.972 52.037 -0.135 0.000 0.661 91 A CB -0.133 18.757 19.000 -0.185 0.000 0.801 91 A HN 0.317 nan 8.150 nan 0.000 0.452 92 c N -0.948 117.557 118.600 -0.159 0.000 3.385 92 c HA 0.198 4.771 4.570 0.005 0.000 0.288 92 c C 2.146 176.255 174.090 0.031 0.000 1.429 92 c CA -0.080 56.177 56.329 -0.120 0.000 1.778 92 c CB -0.846 41.518 42.510 -0.244 0.000 2.503 92 c HN 0.797 nan 8.230 nan 0.000 0.646 93 R N 0.919 121.524 120.500 0.174 0.000 2.285 93 R HA 0.019 4.361 4.340 0.005 0.000 0.213 93 R C 0.938 177.494 176.300 0.427 0.000 1.068 93 R CA 1.944 58.322 56.100 0.463 0.000 1.004 93 R CB -0.651 29.895 30.300 0.410 0.000 0.873 93 R HN 0.534 nan 8.270 nan 0.000 0.467 94 D N 0.979 121.494 120.400 0.192 0.000 2.455 94 D HA -0.036 4.607 4.640 0.005 0.000 0.228 94 D C 1.879 178.154 176.300 -0.042 0.000 1.070 94 D CA 0.429 54.452 54.000 0.037 0.000 0.881 94 D CB -0.252 40.551 40.800 0.005 0.000 1.087 94 D HN 0.425 nan 8.370 nan 0.000 0.498 95 T N -1.117 113.464 114.554 0.045 0.000 2.918 95 T HA -0.260 4.092 4.350 0.005 0.000 0.271 95 T C 1.824 176.619 174.700 0.157 0.000 1.104 95 T CA 1.659 63.800 62.100 0.069 0.000 1.114 95 T CB -0.983 67.919 68.868 0.057 0.000 0.855 95 T HN 0.791 nan 8.240 nan 0.000 0.518 96 H N 1.057 120.210 119.070 0.139 0.000 2.547 96 H HA 0.213 4.772 4.556 0.004 0.000 0.272 96 H C 1.458 176.894 175.328 0.179 0.000 0.989 96 H CA 0.660 56.814 56.048 0.176 0.000 1.214 96 H CB -0.209 29.653 29.762 0.166 0.000 1.389 96 H HN 0.387 nan 8.280 nan 0.000 0.577 97 K N 0.455 120.644 120.400 -0.351 0.000 2.459 97 K HA 0.008 4.331 4.320 0.005 0.000 0.193 97 K C 1.448 177.987 176.600 -0.101 0.000 1.030 97 K CA 0.262 56.399 56.287 -0.251 0.000 1.026 97 K CB 0.411 32.735 32.500 -0.294 0.000 0.809 97 K HN 0.306 nan 8.250 nan 0.000 0.504 98 Q N -0.350 119.403 119.800 -0.077 0.000 2.319 98 Q HA 0.146 4.488 4.340 0.005 0.000 0.202 98 Q C -0.208 175.504 176.000 -0.481 0.000 0.896 98 Q CA 0.470 56.118 55.803 -0.258 0.000 0.942 98 Q CB 0.331 28.873 28.738 -0.327 0.000 1.083 98 Q HN 0.142 nan 8.270 nan 0.000 0.510 99 F N -0.289 119.667 119.950 0.009 0.000 2.563 99 F HA 0.380 4.906 4.527 -0.001 0.000 0.316 99 F C 1.289 177.114 175.800 0.041 0.000 1.076 99 F CA -0.843 57.174 58.000 0.028 0.000 0.921 99 F CB 1.875 40.901 39.000 0.043 0.000 1.209 99 F HN -0.344 nan 8.300 nan 0.000 0.462 100 K N -0.317 120.211 120.400 0.214 0.000 2.313 100 K HA 0.062 4.385 4.320 0.005 0.000 0.197 100 K C 0.368 177.049 176.600 0.136 0.000 1.061 100 K CA 0.212 56.581 56.287 0.137 0.000 0.980 100 K CB 0.396 32.946 32.500 0.084 0.000 0.888 100 K HN 0.430 nan 8.250 nan 0.000 0.502 101 E N 1.667 121.955 120.200 0.146 0.000 2.313 101 E HA 0.007 4.360 4.350 0.005 0.000 0.276 101 E C 0.672 177.331 176.600 0.098 0.000 1.031 101 E CA 0.051 56.513 56.400 0.104 0.000 0.857 101 E CB 1.553 31.303 29.700 0.083 0.000 1.040 101 E HN 0.133 nan 8.360 nan 0.000 0.408 102 S N 3.008 118.758 115.700 0.083 0.000 2.368 102 S HA -0.173 4.300 4.470 0.005 0.000 0.225 102 S C 1.919 176.556 174.600 0.063 0.000 1.030 102 S CA 1.320 59.569 58.200 0.081 0.000 0.999 102 S CB -0.445 62.800 63.200 0.076 0.000 0.844 102 S HN 0.670 nan 8.310 nan 0.000 0.459 103 c N 1.506 120.134 118.600 0.046 0.000 2.440 103 c HA 0.108 4.680 4.570 0.005 0.000 0.278 103 c C 2.827 176.915 174.090 -0.005 0.000 1.295 103 c CA 0.876 57.217 56.329 0.020 0.000 1.738 103 c CB -1.345 41.167 42.510 0.003 0.000 1.987 103 c HN 0.737 nan 8.230 nan 0.000 0.492 104 E N 0.506 120.689 120.200 -0.028 0.000 2.107 104 E HA -0.153 4.199 4.350 0.005 0.000 0.191 104 E C 2.351 178.850 176.600 -0.169 0.000 0.982 104 E CA 0.713 57.042 56.400 -0.118 0.000 0.809 104 E CB -0.031 29.578 29.700 -0.150 0.000 0.756 104 E HN 0.515 nan 8.360 nan 0.000 0.459 105 R N -0.150 120.339 120.500 -0.018 0.000 2.094 105 R HA -0.186 4.157 4.340 0.005 0.000 0.239 105 R C 2.382 178.688 176.300 0.010 0.000 1.137 105 R CA 1.851 57.992 56.100 0.068 0.000 0.943 105 R CB -0.343 30.063 30.300 0.175 0.000 0.850 105 R HN 0.103 nan 8.270 nan 0.000 0.433 106 V N -0.320 119.599 119.914 0.008 0.000 2.323 106 V HA -0.251 3.872 4.120 0.005 0.000 0.244 106 V C 1.896 177.923 176.094 -0.112 0.000 1.041 106 V CA 1.759 64.045 62.300 -0.023 0.000 1.025 106 V CB -0.723 31.119 31.823 0.031 0.000 0.656 106 V HN 0.328 nan 8.190 nan 0.000 0.451 107 Y N 1.225 121.408 120.300 -0.194 0.000 2.114 107 Y HA -0.296 4.260 4.550 0.011 0.000 0.282 107 Y C 2.728 178.458 175.900 -0.283 0.000 1.165 107 Y CA 2.077 60.038 58.100 -0.232 0.000 1.148 107 Y CB -0.240 38.093 38.460 -0.211 0.000 0.972 107 Y HN 0.203 nan 8.280 nan 0.000 0.504 108 Q N -0.490 119.119 119.800 -0.319 0.000 2.119 108 Q HA -0.136 4.207 4.340 0.005 0.000 0.201 108 Q C 2.210 177.995 176.000 -0.359 0.000 0.972 108 Q CA 1.987 57.543 55.803 -0.411 0.000 0.847 108 Q CB -0.719 27.711 28.738 -0.514 0.000 0.903 108 Q HN 0.535 nan 8.270 nan 0.000 0.433 109 T N 1.447 115.835 114.554 -0.276 0.000 2.708 109 T HA -0.117 4.236 4.350 0.005 0.000 0.266 109 T C 1.932 176.422 174.700 -0.350 0.000 1.037 109 T CA 1.509 63.459 62.100 -0.250 0.000 1.146 109 T CB -0.324 68.378 68.868 -0.276 0.000 0.865 109 T HN 0.413 nan 8.240 nan 0.000 0.435 110 A N 1.780 124.267 122.820 -0.556 0.000 1.917 110 A HA -0.201 4.122 4.320 0.005 0.000 0.219 110 A C 2.231 179.109 177.584 -1.177 0.000 1.182 110 A CA 2.211 53.760 52.037 -0.814 0.000 0.633 110 A CB -0.647 17.692 19.000 -1.101 0.000 0.819 110 A HN 0.515 nan 8.150 nan 0.000 0.448 111 K N -0.707 118.926 120.400 -1.278 0.000 2.057 111 K HA -0.202 4.121 4.320 0.005 0.000 0.207 111 K C 2.156 178.310 176.600 -0.743 0.000 1.049 111 K CA 1.628 57.175 56.287 -1.232 0.000 0.931 111 K CB -0.541 31.454 32.500 -0.841 0.000 0.714 111 K HN 0.539 nan 8.250 nan 0.000 0.440 112 c N 0.452 118.753 118.600 -0.498 0.000 2.429 112 c HA -0.088 4.485 4.570 0.005 0.000 0.277 112 c C 2.313 176.174 174.090 -0.382 0.000 1.262 112 c CA 0.642 56.771 56.329 -0.333 0.000 1.733 112 c CB -1.300 41.083 42.510 -0.211 0.000 2.010 112 c HN 0.589 nan 8.230 nan 0.000 0.483 113 F N 1.929 121.506 119.950 -0.623 0.000 2.120 113 F HA -0.201 4.329 4.527 0.004 0.000 0.300 113 F C 2.889 178.048 175.800 -1.069 0.000 1.095 113 F CA 2.214 59.797 58.000 -0.694 0.000 1.249 113 F CB -0.356 38.295 39.000 -0.582 0.000 0.995 113 F HN 0.408 nan 8.300 nan 0.000 0.480 114 S N -0.557 114.417 115.700 -1.210 0.000 2.447 114 S HA -0.164 4.309 4.470 0.005 0.000 0.233 114 S C 1.475 175.807 174.600 -0.446 0.000 1.006 114 S CA 1.307 58.877 58.200 -1.050 0.000 0.957 114 S CB -0.462 62.275 63.200 -0.771 0.000 0.773 114 S HN 0.529 nan 8.310 nan 0.000 0.507 115 E N 0.860 120.824 120.200 -0.393 0.000 2.447 115 E HA 0.193 4.546 4.350 0.005 0.000 0.195 115 E C 0.918 177.396 176.600 -0.202 0.000 1.028 115 E CA 0.049 56.311 56.400 -0.230 0.000 0.876 115 E CB 0.047 29.627 29.700 -0.200 0.000 0.885 115 E HN 0.572 nan 8.360 nan 0.000 0.500 116 N N 0.439 118.979 118.700 -0.267 0.000 2.187 116 N HA 0.150 4.893 4.740 0.005 0.000 0.212 116 N C -0.463 174.938 175.510 -0.182 0.000 1.152 116 N CA -0.046 52.868 53.050 -0.227 0.000 0.872 116 N CB 1.218 39.528 38.487 -0.296 0.000 1.025 116 N HN -0.045 nan 8.380 nan 0.000 0.514 117 A N 0.625 123.355 122.820 -0.151 0.000 2.309 117 A HA 0.625 4.948 4.320 0.005 0.000 0.298 117 A C 0.560 178.141 177.584 -0.004 0.000 1.165 117 A CA -0.462 51.555 52.037 -0.033 0.000 0.821 117 A CB 0.668 19.717 19.000 0.081 0.000 1.102 117 A HN 0.183 nan 8.150 nan 0.000 0.500 118 A N 1.940 124.767 122.820 0.011 0.000 3.029 118 A HA 0.476 4.798 4.320 0.005 0.000 0.251 118 A C 1.546 179.157 177.584 0.045 0.000 1.749 118 A CA 0.634 52.681 52.037 0.016 0.000 1.386 118 A CB -1.558 17.447 19.000 0.007 0.000 1.043 118 A HN 2.613 nan 8.150 nan 0.000 0.638 119 G N -0.566 108.274 108.800 0.067 0.000 2.253 119 G HA2 -0.302 3.661 3.960 0.005 0.000 0.251 119 G HA3 -0.302 3.661 3.960 0.005 0.000 0.251 119 G C 0.489 175.468 174.900 0.133 0.000 0.998 119 G CA 0.513 45.668 45.100 0.093 0.000 0.621 119 G HN 0.762 nan 8.290 nan 0.000 0.524 120 Q N -0.205 119.679 119.800 0.140 0.000 2.771 120 Q HA 0.654 4.996 4.340 0.005 0.000 0.239 120 Q C -1.257 174.903 176.000 0.266 0.000 1.231 120 Q CA -0.752 55.144 55.803 0.155 0.000 1.056 120 Q CB -0.175 28.616 28.738 0.089 0.000 1.284 120 Q HN 0.375 nan 8.270 nan 0.000 0.558 121 F N 2.563 122.595 119.950 0.136 0.000 2.557 121 F HA 0.566 5.095 4.527 0.004 0.000 0.316 121 F C -1.377 174.583 175.800 0.267 0.000 1.141 121 F CA -0.683 57.436 58.000 0.199 0.000 0.922 121 F CB 1.441 40.550 39.000 0.183 0.000 1.194 121 F HN 0.222 nan 8.300 nan 0.000 0.443 122 M N 6.199 125.494 119.600 -0.508 0.000 2.326 122 M HA 0.236 4.719 4.480 0.005 0.000 0.292 122 M C -1.659 174.429 176.300 -0.354 0.000 1.081 122 M CA -0.472 54.694 55.300 -0.224 0.000 0.919 122 M CB 2.697 35.323 32.600 0.043 0.000 1.634 122 M HN 0.622 nan 8.290 nan 0.000 0.451 123 W N 4.559 125.719 121.300 -0.232 0.000 2.573 123 W HA 0.483 5.148 4.660 0.009 0.000 0.326 123 W C -2.821 173.684 176.519 -0.024 0.000 1.049 123 W CA -1.554 55.744 57.345 -0.078 0.000 1.220 123 W CB 1.825 31.413 29.460 0.213 0.000 1.373 123 W HN 0.355 nan 8.180 nan 0.000 0.507 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.944 63.100 -0.260 0.000 0.800 124 P CB 0.000 31.445 31.700 -0.425 0.000 0.726