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 1oxm_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRG 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.299 176.300 -0.001 0.000 0.893 17 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 17 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 18 T N -2.682 111.873 114.554 0.002 0.000 3.160 18 T HA 0.000 nan 4.350 nan 0.000 0.257 18 T C -0.574 174.141 174.700 0.024 0.000 1.147 18 T CA 1.040 63.148 62.100 0.013 0.000 1.064 18 T CB 0.210 69.086 68.868 0.014 0.000 0.949 18 T HN 0.155 8.395 8.240 -0.000 0.000 0.526 19 T N 3.275 117.838 114.554 0.016 0.000 2.881 19 T HA 0.156 nan 4.350 nan 0.000 0.291 19 T C -1.365 173.342 174.700 0.011 0.000 0.990 19 T CA -0.044 62.066 62.100 0.016 0.000 0.976 19 T CB 1.321 70.192 68.868 0.004 0.000 0.970 19 T HN -0.401 7.783 8.240 0.009 0.062 0.438 20 R N 4.702 125.212 120.500 0.017 0.000 2.533 20 R HA 0.245 nan 4.340 nan 0.000 0.288 20 R C -1.814 174.479 176.300 -0.011 0.000 1.039 20 R CA -1.359 54.746 56.100 0.008 0.000 0.909 20 R CB 3.083 33.407 30.300 0.040 0.000 1.195 20 R HN 0.196 8.482 8.270 0.025 0.000 0.438 21 D N 5.004 125.374 120.400 -0.050 0.000 2.895 21 D HA 0.236 nan 4.640 nan 0.000 0.350 21 D C -0.175 176.028 176.300 -0.162 0.000 1.389 21 D CA -0.116 53.836 54.000 -0.081 0.000 0.812 21 D CB 1.395 42.150 40.800 -0.075 0.000 1.164 21 D HN 0.471 8.805 8.370 -0.059 0.000 0.455 22 D N 1.631 121.922 120.400 -0.181 0.000 2.190 22 D HA -0.289 nan 4.640 nan 0.000 0.200 22 D C 1.755 177.627 176.300 -0.712 0.000 0.992 22 D CA 3.726 57.475 54.000 -0.418 0.000 0.854 22 D CB -0.290 40.331 40.800 -0.297 0.000 0.936 22 D HN 0.051 8.367 8.370 -0.091 0.000 0.462 23 L N -0.901 120.124 121.223 -0.329 0.000 2.068 23 L HA -0.188 nan 4.340 nan 0.000 0.204 23 L C 1.018 177.751 176.870 -0.227 0.000 1.076 23 L CA 3.369 58.082 54.840 -0.212 0.000 0.753 23 L CB -0.284 41.817 42.059 0.070 0.000 0.910 23 L HN -0.292 7.819 8.230 -0.159 0.024 0.439 24 I N -1.778 118.694 120.570 -0.163 0.000 2.286 24 I HA -0.485 nan 4.170 nan 0.000 0.248 24 I C 1.792 177.815 176.117 -0.157 0.000 1.115 24 I CA 3.459 64.688 61.300 -0.119 0.000 1.392 24 I CB -0.297 37.652 38.000 -0.085 0.000 1.065 24 I HN -0.290 7.835 8.210 -0.141 0.000 0.418 25 N N -2.088 116.474 118.700 -0.230 0.000 2.376 25 N HA -0.041 nan 4.740 nan 0.000 0.177 25 N C 1.096 176.429 175.510 -0.295 0.000 1.024 25 N CA 0.453 53.370 53.050 -0.223 0.000 0.893 25 N CB 0.182 38.542 38.487 -0.211 0.000 0.980 25 N HN -0.308 7.905 8.380 -0.259 0.011 0.439 26 G N 0.712 109.175 108.800 -0.561 0.000 2.559 26 G HA2 -0.127 nan 3.960 nan 0.000 0.235 26 G HA3 -0.127 nan 3.960 nan 0.000 0.235 26 G C -1.861 172.937 174.900 -0.169 0.000 1.266 26 G CA -0.026 44.651 45.100 -0.706 0.000 0.847 26 G HN -0.433 7.269 8.290 -0.675 0.183 0.583 27 N N 1.674 120.420 118.700 0.077 0.000 2.444 27 N HA 0.093 nan 4.740 nan 0.000 0.271 27 N C 0.844 176.521 175.510 0.278 0.000 1.069 27 N CA 0.372 53.516 53.050 0.158 0.000 0.965 27 N CB 1.431 39.991 38.487 0.122 0.000 1.092 27 N HN 0.255 8.702 8.380 0.111 0.000 0.476 28 S N 6.024 121.836 115.700 0.188 0.000 2.419 28 S HA -0.278 nan 4.470 nan 0.000 0.235 28 S C 1.026 175.693 174.600 0.112 0.000 1.019 28 S CA 2.603 60.900 58.200 0.162 0.000 0.982 28 S CB 0.134 63.394 63.200 0.101 0.000 0.789 28 S HN 0.758 9.146 8.310 0.130 0.000 0.490 29 A N -0.772 122.108 122.820 0.099 0.000 2.119 29 A HA 0.065 nan 4.320 nan 0.000 0.216 29 A C 0.089 177.713 177.584 0.066 0.000 1.152 29 A CA 1.076 53.153 52.037 0.066 0.000 0.708 29 A CB -0.145 18.887 19.000 0.054 0.000 0.805 29 A HN 0.017 8.199 8.150 0.105 0.031 0.460 30 S N -2.275 113.492 115.700 0.112 0.000 2.327 30 S HA 0.207 nan 4.470 nan 0.000 0.203 30 S C -0.475 174.184 174.600 0.100 0.000 1.326 30 S CA -1.169 57.090 58.200 0.099 0.000 1.248 30 S CB 0.391 63.664 63.200 0.121 0.000 1.199 30 S HN -0.451 7.807 8.310 0.169 0.154 0.422 31 c N 1.210 119.774 118.600 -0.060 0.000 2.703 31 c HA -0.044 nan 4.570 nan 0.000 0.411 31 c C 0.554 174.297 174.090 -0.579 0.000 1.290 31 c CA 1.203 57.268 56.329 -0.440 0.000 2.054 31 c CB 0.014 42.312 42.510 -0.353 0.000 2.732 31 c HN 0.312 8.522 8.230 -0.032 0.000 0.650 32 A N 3.085 125.211 122.820 -1.157 0.000 2.286 32 A HA 0.156 nan 4.320 nan 0.000 0.286 32 A C -0.214 177.051 177.584 -0.532 0.000 1.097 32 A CA -0.639 50.920 52.037 -0.797 0.000 0.821 32 A CB 0.882 19.219 19.000 -1.105 0.000 1.076 32 A HN 0.306 7.200 8.150 -2.095 0.000 0.490 33 D N -0.792 119.399 120.400 -0.349 0.000 2.183 33 D HA -0.059 nan 4.640 nan 0.000 0.203 33 D C -0.062 176.056 176.300 -0.303 0.000 0.969 33 D CA 3.075 56.904 54.000 -0.285 0.000 0.842 33 D CB 0.642 41.296 40.800 -0.243 0.000 0.957 33 D HN 0.007 8.200 8.370 -0.295 0.000 0.484 34 V N -1.839 117.872 119.914 -0.339 0.000 2.735 34 V HA 0.621 nan 4.120 nan 0.000 0.310 34 V C -1.680 174.342 176.094 -0.120 0.000 1.061 34 V CA -1.038 61.097 62.300 -0.275 0.000 0.913 34 V CB 3.150 34.673 31.823 -0.499 0.000 1.005 34 V HN -0.446 7.536 8.190 -0.347 0.000 0.428 35 I N 2.791 123.369 120.570 0.013 0.000 2.468 35 I HA 0.574 nan 4.170 nan 0.000 0.285 35 I C -2.192 174.079 176.117 0.257 0.000 1.039 35 I CA -1.065 60.330 61.300 0.159 0.000 1.074 35 I CB 3.121 41.209 38.000 0.145 0.000 1.228 35 I HN 0.534 8.750 8.210 0.010 0.000 0.436 36 F N 9.050 129.083 119.950 0.138 0.000 2.388 36 F HA 0.617 nan 4.527 nan 0.000 0.358 36 F C -2.557 173.320 175.800 0.127 0.000 1.122 36 F CA -2.488 55.601 58.000 0.147 0.000 1.056 36 F CB 2.155 41.255 39.000 0.167 0.000 1.155 36 F HN 0.783 9.332 8.300 0.414 0.000 0.461 37 I N 8.274 128.621 120.570 -0.371 0.000 2.354 37 I HA 0.437 nan 4.170 nan 0.000 0.292 37 I C -2.596 173.127 176.117 -0.657 0.000 0.989 37 I CA -1.088 59.930 61.300 -0.470 0.000 1.188 37 I CB 1.602 39.290 38.000 -0.519 0.000 1.342 37 I HN 0.331 8.436 8.210 -0.174 0.000 0.457 38 Y N 8.744 128.648 120.300 -0.660 0.000 2.442 38 Y HA 0.430 nan 4.550 nan 0.000 0.344 38 Y C -2.949 172.853 175.900 -0.164 0.000 0.976 38 Y CA -2.032 55.792 58.100 -0.459 0.000 1.040 38 Y CB 4.501 42.691 38.460 -0.451 0.000 1.228 38 Y HN 0.493 8.590 8.280 -0.304 0.000 0.451 39 A N 5.746 128.112 122.820 -0.756 0.000 2.318 39 A HA 0.579 nan 4.320 nan 0.000 0.317 39 A C -2.341 174.960 177.584 -0.472 0.000 1.159 39 A CA -1.938 49.842 52.037 -0.428 0.000 0.799 39 A CB 2.441 21.201 19.000 -0.401 0.000 1.194 39 A HN 0.616 8.157 8.150 -1.014 0.000 0.479 40 R N 2.188 122.732 120.500 0.073 0.000 2.649 40 R HA 0.462 nan 4.340 nan 0.000 0.270 40 R C 0.229 176.675 176.300 0.244 0.000 1.105 40 R CA -1.189 55.057 56.100 0.244 0.000 1.193 40 R CB 1.102 31.571 30.300 0.282 0.000 1.120 40 R HN 0.367 8.794 8.270 0.260 0.000 0.561 41 G N -1.712 107.244 108.800 0.261 0.000 2.599 41 G HA2 0.060 nan 3.960 nan 0.000 0.264 41 G HA3 0.060 nan 3.960 nan 0.000 0.264 41 G C -0.741 174.198 174.900 0.065 0.000 1.200 41 G CA -1.478 43.663 45.100 0.069 0.000 0.896 41 G HN 0.367 9.283 8.290 0.418 -0.375 0.536 42 S N -0.417 115.295 115.700 0.020 0.000 2.558 42 S HA -0.328 nan 4.470 nan 0.000 0.293 42 S C 0.599 175.205 174.600 0.010 0.000 1.292 42 S CA 2.387 60.592 58.200 0.007 0.000 1.063 42 S CB -0.109 63.099 63.200 0.012 0.000 0.831 42 S HN 0.086 8.386 8.310 -0.018 0.000 0.499 43 T N 3.677 118.215 114.554 -0.026 0.000 8.650 43 T HA -0.473 nan 4.350 nan 0.000 0.321 43 T C -0.318 174.385 174.700 0.005 0.000 2.013 43 T CA 1.860 63.954 62.100 -0.010 0.000 3.192 43 T CB -0.173 68.705 68.868 0.017 0.000 2.061 43 T HN 0.501 8.701 8.240 -0.067 0.000 1.035 44 E N 0.745 120.964 120.200 0.031 0.000 2.418 44 E HA -0.063 nan 4.350 nan 0.000 0.261 44 E C 0.148 176.761 176.600 0.021 0.000 1.070 44 E CA 0.420 56.854 56.400 0.058 0.000 0.931 44 E CB 0.820 30.597 29.700 0.128 0.000 0.954 44 E HN -0.506 7.781 8.360 0.034 0.094 0.439 45 T N -2.646 111.926 114.554 0.030 0.000 2.874 45 T HA 0.144 nan 4.350 nan 0.000 0.281 45 T C 0.289 175.002 174.700 0.021 0.000 0.994 45 T CA -1.163 60.945 62.100 0.013 0.000 1.015 45 T CB 0.896 69.771 68.868 0.011 0.000 1.028 45 T HN 0.079 8.345 8.240 0.043 0.000 0.523 46 G N 2.475 111.280 108.800 0.008 0.000 2.574 46 G HA2 -0.413 nan 3.960 nan 0.000 0.282 46 G HA3 -0.413 nan 3.960 nan 0.000 0.282 46 G C -0.584 174.332 174.900 0.026 0.000 1.257 46 G CA 1.468 46.577 45.100 0.015 0.000 0.956 46 G HN 0.129 8.418 8.290 -0.002 0.000 0.560 47 N N 0.133 118.864 118.700 0.052 0.000 2.197 47 N HA 0.182 nan 4.740 nan 0.000 0.228 47 N C 0.147 175.757 175.510 0.166 0.000 1.212 47 N CA -0.152 52.949 53.050 0.085 0.000 0.883 47 N CB 1.570 40.095 38.487 0.064 0.000 1.107 47 N HN 0.191 8.506 8.380 0.048 0.093 0.519 48 L N -2.582 118.737 121.223 0.160 0.000 2.766 48 L HA 0.249 nan 4.340 nan 0.000 0.241 48 L C -0.069 176.931 176.870 0.218 0.000 1.080 48 L CA 0.004 54.974 54.840 0.216 0.000 0.909 48 L CB 1.545 43.650 42.059 0.076 0.000 1.277 48 L HN -0.168 8.067 8.230 0.105 0.059 0.510 49 G N -1.299 107.587 108.800 0.143 0.000 2.569 49 G HA2 -0.484 nan 3.960 nan 0.000 0.259 49 G HA3 -0.484 nan 3.960 nan 0.000 0.259 49 G C 0.058 174.987 174.900 0.048 0.000 1.263 49 G CA 0.746 45.920 45.100 0.125 0.000 0.928 49 G HN -0.367 7.988 8.290 0.107 0.000 0.572 50 T N -2.655 111.915 114.554 0.027 0.000 2.896 50 T HA -0.062 nan 4.350 nan 0.000 0.263 50 T C 1.482 176.086 174.700 -0.159 0.000 1.050 50 T CA 2.385 64.446 62.100 -0.066 0.000 1.140 50 T CB 0.429 69.247 68.868 -0.083 0.000 0.877 50 T HN -0.039 8.536 8.240 0.082 -0.286 0.457 51 L N -0.264 120.829 121.223 -0.218 0.000 2.202 51 L HA 0.187 nan 4.340 nan 0.000 0.205 51 L C 1.859 178.495 176.870 -0.390 0.000 1.083 51 L CA 1.281 55.899 54.840 -0.369 0.000 0.790 51 L CB -0.355 41.337 42.059 -0.610 0.000 0.942 51 L HN -0.404 7.752 8.230 -0.124 0.000 0.452 52 G N -0.432 108.076 108.800 -0.487 0.000 2.476 52 G HA2 -0.220 nan 3.960 nan 0.000 0.218 52 G HA3 -0.220 nan 3.960 nan 0.000 0.218 52 G C -1.842 172.907 174.900 -0.252 0.000 1.164 52 G CA 3.283 47.994 45.100 -0.649 0.000 0.768 52 G HN -0.297 7.816 8.290 -0.296 0.000 0.560 53 P HA -0.159 nan 4.420 nan 0.000 0.216 53 P C 1.856 179.096 177.300 -0.099 0.000 1.150 53 P CA 3.174 66.221 63.100 -0.089 0.000 0.837 53 P CB -0.252 31.407 31.700 -0.068 0.000 0.786 54 S N -1.263 114.354 115.700 -0.137 0.000 2.387 54 S HA -0.214 nan 4.470 nan 0.000 0.226 54 S C 2.262 176.785 174.600 -0.128 0.000 1.026 54 S CA 3.823 61.945 58.200 -0.129 0.000 0.972 54 S CB -0.366 62.741 63.200 -0.156 0.000 0.814 54 S HN -0.611 7.585 8.310 -0.169 0.013 0.477 55 I N 1.526 122.004 120.570 -0.154 0.000 2.202 55 I HA -0.450 nan 4.170 nan 0.000 0.242 55 I C 1.294 177.303 176.117 -0.179 0.000 1.091 55 I CA 3.882 65.084 61.300 -0.163 0.000 1.368 55 I CB -0.320 37.577 38.000 -0.173 0.000 1.058 55 I HN -0.666 7.431 8.210 -0.188 0.000 0.410 56 A N -0.244 122.506 122.820 -0.117 0.000 1.883 56 A HA -0.429 nan 4.320 nan 0.000 0.217 56 A C 2.131 179.688 177.584 -0.045 0.000 1.186 56 A CA 3.621 55.630 52.037 -0.046 0.000 0.624 56 A CB -1.041 17.984 19.000 0.041 0.000 0.822 56 A HN 0.330 8.420 8.150 -0.099 0.000 0.444 57 S N -1.276 114.392 115.700 -0.053 0.000 2.365 57 S HA -0.430 nan 4.470 nan 0.000 0.225 57 S C 2.435 176.995 174.600 -0.067 0.000 1.039 57 S CA 4.171 62.342 58.200 -0.048 0.000 1.033 57 S CB -0.630 62.538 63.200 -0.053 0.000 0.887 57 S HN -0.246 8.027 8.310 -0.061 0.000 0.447 58 N N 1.473 120.118 118.700 -0.092 0.000 2.188 58 N HA -0.219 nan 4.740 nan 0.000 0.184 58 N C 2.421 177.835 175.510 -0.159 0.000 1.018 58 N CA 2.963 55.944 53.050 -0.116 0.000 0.858 58 N CB 0.103 38.523 38.487 -0.112 0.000 0.989 58 N HN -0.819 7.503 8.380 -0.097 0.000 0.426 59 L N -0.157 120.978 121.223 -0.148 0.000 2.046 59 L HA -0.404 nan 4.340 nan 0.000 0.208 59 L C 1.832 178.654 176.870 -0.080 0.000 1.077 59 L CA 3.651 58.410 54.840 -0.136 0.000 0.747 59 L CB -0.367 41.667 42.059 -0.040 0.000 0.896 59 L HN 0.235 8.302 8.230 -0.138 0.080 0.432 60 E N -0.674 119.516 120.200 -0.017 0.000 2.150 60 E HA -0.356 nan 4.350 nan 0.000 0.193 60 E C 2.975 179.557 176.600 -0.029 0.000 0.985 60 E CA 3.237 59.652 56.400 0.025 0.000 0.814 60 E CB -0.362 29.360 29.700 0.037 0.000 0.752 60 E HN 0.320 8.666 8.360 -0.024 0.000 0.466 61 S N -0.107 115.541 115.700 -0.086 0.000 2.406 61 S HA -0.193 nan 4.470 nan 0.000 0.228 61 S C 0.902 175.410 174.600 -0.154 0.000 1.020 61 S CA 3.056 61.199 58.200 -0.095 0.000 0.965 61 S CB -0.285 62.859 63.200 -0.094 0.000 0.798 61 S HN -0.457 7.679 8.310 -0.097 0.117 0.488 62 A N 0.010 122.649 122.820 -0.301 0.000 1.903 62 A HA -0.015 nan 4.320 nan 0.000 0.213 62 A C 1.270 178.583 177.584 -0.452 0.000 1.185 62 A CA 2.455 54.196 52.037 -0.493 0.000 0.628 62 A CB 0.255 18.742 19.000 -0.854 0.000 0.830 62 A HN -0.536 7.310 8.150 -0.320 0.112 0.446 63 F N -5.607 114.334 119.950 -0.015 0.000 2.720 63 F HA 0.105 nan 4.527 nan 0.000 0.301 63 F C -0.063 175.736 175.800 -0.001 0.000 1.103 63 F CA -1.014 56.980 58.000 -0.011 0.000 1.291 63 F CB 1.435 40.428 39.000 -0.012 0.000 1.086 63 F HN -0.202 7.901 8.300 -0.328 0.000 0.592 64 G N -0.847 108.031 108.800 0.130 0.000 2.705 64 G HA2 -0.323 nan 3.960 nan 0.000 0.686 64 G HA3 -0.323 nan 3.960 nan 0.000 0.686 64 G C 0.907 175.878 174.900 0.119 0.000 1.285 64 G CA -0.529 44.629 45.100 0.095 0.000 0.800 64 G HN -0.475 7.747 8.290 0.063 0.105 0.611 65 K N 1.384 121.841 120.400 0.095 0.000 2.218 65 K HA -0.301 nan 4.320 nan 0.000 0.205 65 K C -0.181 176.508 176.600 0.149 0.000 1.046 65 K CA 2.400 58.755 56.287 0.113 0.000 0.933 65 K CB -0.318 32.232 32.500 0.083 0.000 0.728 65 K HN 0.627 8.919 8.250 0.071 0.000 0.454 66 D N -7.493 112.981 120.400 0.124 0.000 2.367 66 D HA 0.025 nan 4.640 nan 0.000 0.207 66 D C 0.823 177.167 176.300 0.073 0.000 1.034 66 D CA -0.227 53.848 54.000 0.124 0.000 0.861 66 D CB -0.584 40.269 40.800 0.088 0.000 0.943 66 D HN -0.445 7.946 8.370 0.102 0.040 0.515 67 G N -1.437 107.411 108.800 0.080 0.000 2.939 67 G HA2 -0.002 nan 3.960 nan 0.000 0.210 67 G HA3 -0.002 nan 3.960 nan 0.000 0.210 67 G C -2.012 172.870 174.900 -0.031 0.000 1.160 67 G CA 0.201 45.313 45.100 0.019 0.000 0.770 67 G HN -0.286 7.948 8.290 0.120 0.129 0.543 68 V N -1.713 118.255 119.914 0.089 0.000 2.888 68 V HA 0.604 nan 4.120 nan 0.000 0.309 68 V C -2.014 174.272 176.094 0.321 0.000 1.114 68 V CA -1.763 60.611 62.300 0.124 0.000 0.940 68 V CB 2.724 34.704 31.823 0.261 0.000 1.021 68 V HN -0.834 7.412 8.190 0.159 0.039 0.426 69 W N 6.819 128.170 121.300 0.085 0.000 2.417 69 W HA 0.391 nan 4.660 nan 0.000 0.315 69 W C -1.231 175.369 176.519 0.134 0.000 1.045 69 W CA -3.988 53.408 57.345 0.084 0.000 1.221 69 W CB 1.841 31.333 29.460 0.053 0.000 1.309 69 W HN 0.275 8.613 8.180 0.264 0.000 0.453 70 I N 4.355 125.117 120.570 0.321 0.000 2.331 70 I HA 0.493 nan 4.170 nan 0.000 0.292 70 I C -1.764 174.446 176.117 0.155 0.000 0.998 70 I CA -2.123 59.352 61.300 0.291 0.000 1.267 70 I CB 0.009 38.159 38.000 0.249 0.000 1.386 70 I HN 0.411 9.125 8.210 0.260 -0.348 0.476 71 Q N 7.814 127.673 119.800 0.099 0.000 2.275 71 Q HA 0.520 nan 4.340 nan 0.000 0.266 71 Q C -1.674 174.304 176.000 -0.035 0.000 1.002 71 Q CA -1.681 54.127 55.803 0.008 0.000 0.761 71 Q CB 3.764 32.494 28.738 -0.014 0.000 1.255 71 Q HN 0.741 9.071 8.270 0.100 0.000 0.446 72 G N 3.354 112.159 108.800 0.007 0.000 2.451 72 G HA2 0.553 nan 3.960 nan 0.000 0.303 72 G HA3 0.553 nan 3.960 nan 0.000 0.303 72 G C -1.749 173.155 174.900 0.006 0.000 1.166 72 G CA -1.551 43.575 45.100 0.043 0.000 0.884 72 G HN 0.320 8.618 8.290 0.013 0.000 0.514 73 V N 2.359 122.289 119.914 0.026 0.000 2.356 73 V HA 0.093 nan 4.120 nan 0.000 0.258 73 V C -0.466 175.718 176.094 0.150 0.000 1.065 73 V CA 0.378 62.699 62.300 0.035 0.000 0.935 73 V CB -1.860 29.940 31.823 -0.038 0.000 1.061 73 V HN 0.064 8.284 8.190 0.051 0.000 0.484 74 G N 4.359 113.204 108.800 0.075 0.000 3.271 74 G HA2 0.295 nan 3.960 nan 0.000 0.174 74 G HA3 0.295 nan 3.960 nan 0.000 0.174 74 G C -0.482 174.457 174.900 0.064 0.000 1.385 74 G CA -0.546 44.591 45.100 0.063 0.000 0.979 74 G HN -0.495 7.813 8.290 0.030 0.000 0.610 75 G N 1.020 109.836 108.800 0.028 0.000 2.622 75 G HA2 -0.429 nan 3.960 nan 0.000 0.307 75 G HA3 -0.429 nan 3.960 nan 0.000 0.307 75 G C 0.475 175.398 174.900 0.037 0.000 1.226 75 G CA 0.819 45.934 45.100 0.025 0.000 0.997 75 G HN -0.216 8.081 8.290 0.013 0.000 0.551 76 A N 3.226 126.077 122.820 0.051 0.000 2.172 76 A HA -0.103 nan 4.320 nan 0.000 0.216 76 A C 0.081 177.736 177.584 0.118 0.000 1.154 76 A CA 0.946 53.020 52.037 0.061 0.000 0.701 76 A CB 0.224 19.254 19.000 0.050 0.000 0.789 76 A HN -0.277 8.235 8.150 0.044 -0.336 0.465 77 Y N 0.302 120.590 120.300 -0.020 0.000 2.613 77 Y HA -0.060 nan 4.550 nan 0.000 0.354 77 Y C -0.461 175.430 175.900 -0.014 0.000 1.063 77 Y CA -2.329 55.759 58.100 -0.021 0.000 1.384 77 Y CB -0.394 38.047 38.460 -0.032 0.000 1.199 77 Y HN -0.527 7.809 8.280 0.191 0.059 0.517 78 R N 7.910 128.301 120.500 -0.181 0.000 2.200 78 R HA -0.142 nan 4.340 nan 0.000 0.208 78 R C -0.735 175.308 176.300 -0.429 0.000 1.033 78 R CA -0.261 55.688 56.100 -0.252 0.000 1.000 78 R CB -0.123 30.117 30.300 -0.098 0.000 0.906 78 R HN -0.151 8.125 8.270 0.011 0.000 0.462 79 A N -1.933 120.485 122.820 -0.671 0.000 2.800 79 A HA -0.250 nan 4.320 nan 0.000 0.292 79 A C -0.566 176.921 177.584 -0.162 0.000 1.474 79 A CA 0.271 52.005 52.037 -0.505 0.000 0.744 79 A CB -1.723 16.921 19.000 -0.593 0.000 1.044 79 A HN 0.130 7.900 8.150 -0.635 0.000 0.489 80 T N 0.132 114.640 114.554 -0.076 0.000 2.918 80 T HA -0.015 nan 4.350 nan 0.000 0.302 80 T C 0.659 175.358 174.700 -0.003 0.000 1.045 80 T CA 0.384 62.465 62.100 -0.031 0.000 1.114 80 T CB 0.949 69.810 68.868 -0.011 0.000 0.965 80 T HN -0.026 8.182 8.240 -0.053 0.000 0.540 81 L N 3.907 125.128 121.223 -0.004 0.000 2.056 81 L HA -0.065 nan 4.340 nan 0.000 0.207 81 L C 2.397 179.271 176.870 0.006 0.000 1.078 81 L CA 2.081 56.923 54.840 0.003 0.000 0.749 81 L CB -0.440 41.620 42.059 0.001 0.000 0.901 81 L HN 0.208 8.432 8.230 -0.010 0.000 0.433 82 G N -3.793 105.010 108.800 0.005 0.000 2.470 82 G HA2 -0.245 nan 3.960 nan 0.000 0.220 82 G HA3 -0.245 nan 3.960 nan 0.000 0.220 82 G C 1.239 176.146 174.900 0.012 0.000 1.121 82 G CA 1.912 47.016 45.100 0.006 0.000 0.766 82 G HN 0.311 8.602 8.290 0.002 0.000 0.553 83 D N 1.245 121.658 120.400 0.022 0.000 2.312 83 D HA -0.098 nan 4.640 nan 0.000 0.211 83 D C 2.024 178.342 176.300 0.030 0.000 0.964 83 D CA 2.385 56.405 54.000 0.033 0.000 0.877 83 D CB -0.419 40.416 40.800 0.058 0.000 0.924 83 D HN -0.659 7.692 8.370 0.022 0.033 0.515 84 N N -0.344 118.370 118.700 0.023 0.000 2.364 84 N HA -0.252 nan 4.740 nan 0.000 0.183 84 N C 0.204 175.715 175.510 0.002 0.000 1.022 84 N CA 2.539 55.597 53.050 0.013 0.000 0.883 84 N CB 0.002 38.491 38.487 0.002 0.000 0.965 84 N HN -0.480 7.861 8.380 0.021 0.051 0.438 85 A N -2.964 119.857 122.820 0.002 0.000 2.251 85 A HA 0.043 nan 4.320 nan 0.000 0.209 85 A C 0.210 177.793 177.584 -0.001 0.000 1.187 85 A CA -0.161 51.874 52.037 -0.003 0.000 0.823 85 A CB 0.477 19.476 19.000 -0.003 0.000 0.846 85 A HN -0.710 7.408 8.150 0.006 0.036 0.486 86 L N -0.691 120.535 121.223 0.005 0.000 2.452 86 L HA 0.117 nan 4.340 nan 0.000 0.267 86 L C -0.574 176.297 176.870 0.001 0.000 1.188 86 L CA -1.788 53.055 54.840 0.005 0.000 0.821 86 L CB -0.778 41.288 42.059 0.011 0.000 1.102 86 L HN -0.599 7.459 8.230 0.009 0.177 0.470 87 P HA -0.321 nan 4.420 nan 0.000 0.219 87 P C 0.905 178.202 177.300 -0.004 0.000 1.161 87 P CA 2.948 66.046 63.100 -0.003 0.000 0.909 87 P CB 0.024 31.723 31.700 -0.002 0.000 0.793 88 R N -6.268 114.233 120.500 0.000 0.000 2.320 88 R HA -0.020 nan 4.340 nan 0.000 0.211 88 R C 0.486 176.790 176.300 0.007 0.000 0.931 88 R CA -0.281 55.821 56.100 0.003 0.000 1.071 88 R CB -0.296 30.006 30.300 0.003 0.000 1.025 88 R HN 0.125 8.396 8.270 0.002 0.000 0.495 89 G N -2.286 106.517 108.800 0.005 0.000 2.176 89 G HA2 -0.251 nan 3.960 nan 0.000 0.253 89 G HA3 -0.251 nan 3.960 nan 0.000 0.253 89 G C -1.988 172.925 174.900 0.022 0.000 0.979 89 G CA 0.183 45.289 45.100 0.010 0.000 0.641 89 G HN 0.132 8.225 8.290 0.002 0.198 0.530 90 T N -2.839 111.726 114.554 0.020 0.000 2.677 90 T HA 0.194 nan 4.350 nan 0.000 0.305 90 T C -2.019 172.698 174.700 0.028 0.000 1.569 90 T CA -1.077 61.044 62.100 0.034 0.000 0.984 90 T CB 2.160 71.029 68.868 0.001 0.000 1.629 90 T HN -0.867 7.326 8.240 0.013 0.055 0.494 91 S N 0.220 115.948 115.700 0.046 0.000 2.632 91 S HA 0.386 nan 4.470 nan 0.000 0.271 91 S C 1.539 176.151 174.600 0.020 0.000 1.260 91 S CA -0.964 57.259 58.200 0.038 0.000 1.010 91 S CB 1.631 64.865 63.200 0.057 0.000 0.965 91 S HN 0.405 8.762 8.310 0.077 0.000 0.534 92 S N 4.073 119.782 115.700 0.016 0.000 2.368 92 S HA -0.279 nan 4.470 nan 0.000 0.224 92 S C 1.537 176.144 174.600 0.012 0.000 1.029 92 S CA 3.985 62.190 58.200 0.009 0.000 0.988 92 S CB -0.449 62.756 63.200 0.009 0.000 0.838 92 S HN 0.602 8.923 8.310 0.018 0.000 0.462 93 A N 0.507 123.341 122.820 0.023 0.000 1.933 93 A HA -0.141 nan 4.320 nan 0.000 0.218 93 A C 1.739 179.343 177.584 0.033 0.000 1.175 93 A CA 2.762 54.816 52.037 0.028 0.000 0.628 93 A CB -1.149 17.872 19.000 0.034 0.000 0.814 93 A HN 0.223 8.389 8.150 0.026 0.000 0.444 94 A N -1.272 121.575 122.820 0.044 0.000 1.898 94 A HA -0.271 nan 4.320 nan 0.000 0.216 94 A C 1.956 179.502 177.584 -0.063 0.000 1.181 94 A CA 2.783 54.835 52.037 0.026 0.000 0.620 94 A CB -0.701 18.327 19.000 0.045 0.000 0.819 94 A HN -0.646 7.434 8.150 0.051 0.100 0.442 95 I N -1.660 118.880 120.570 -0.049 0.000 2.179 95 I HA -0.631 nan 4.170 nan 0.000 0.242 95 I C 2.163 178.270 176.117 -0.016 0.000 1.088 95 I CA 4.157 65.430 61.300 -0.045 0.000 1.357 95 I CB -0.402 37.582 38.000 -0.026 0.000 1.051 95 I HN -0.397 7.724 8.210 -0.027 0.073 0.409 96 R N -1.509 118.989 120.500 -0.003 0.000 2.105 96 R HA -0.434 nan 4.340 nan 0.000 0.239 96 R C 2.322 178.625 176.300 0.005 0.000 1.135 96 R CA 3.951 60.056 56.100 0.008 0.000 0.967 96 R CB -0.429 29.877 30.300 0.010 0.000 0.861 96 R HN 0.128 8.397 8.270 -0.002 0.000 0.442 97 E N 0.118 120.315 120.200 -0.004 0.000 2.031 97 E HA -0.270 nan 4.350 nan 0.000 0.193 97 E C 2.128 178.701 176.600 -0.044 0.000 0.994 97 E CA 2.699 59.091 56.400 -0.012 0.000 0.800 97 E CB -0.566 29.138 29.700 0.007 0.000 0.752 97 E HN -0.478 7.777 8.360 -0.004 0.103 0.447 98 M N -0.013 119.543 119.600 -0.073 0.000 2.229 98 M HA -0.288 nan 4.480 nan 0.000 0.264 98 M C 2.124 178.423 176.300 -0.003 0.000 1.063 98 M CA 3.588 58.811 55.300 -0.128 0.000 1.114 98 M CB -0.021 32.488 32.600 -0.152 0.000 1.387 98 M HN -0.548 7.697 8.290 -0.076 0.000 0.420 99 L N -1.793 119.484 121.223 0.090 0.000 2.017 99 L HA -0.405 nan 4.340 nan 0.000 0.208 99 L C 1.927 178.875 176.870 0.129 0.000 1.073 99 L CA 2.944 57.888 54.840 0.172 0.000 0.745 99 L CB -0.474 41.636 42.059 0.084 0.000 0.894 99 L HN 0.338 8.576 8.230 0.040 0.015 0.432 100 G N -1.587 107.243 108.800 0.050 0.000 2.442 100 G HA2 -0.375 nan 3.960 nan 0.000 0.219 100 G HA3 -0.375 nan 3.960 nan 0.000 0.219 100 G C 1.235 176.144 174.900 0.015 0.000 1.141 100 G CA 2.146 47.265 45.100 0.031 0.000 0.763 100 G HN 0.156 8.464 8.290 0.030 0.000 0.554 101 L N 0.945 122.137 121.223 -0.051 0.000 2.083 101 L HA -0.395 nan 4.340 nan 0.000 0.209 101 L C 2.246 179.061 176.870 -0.091 0.000 1.083 101 L CA 2.646 57.414 54.840 -0.121 0.000 0.752 101 L CB -0.251 41.655 42.059 -0.257 0.000 0.899 101 L HN -0.436 7.662 8.230 -0.069 0.091 0.433 102 F N -1.165 118.779 119.950 -0.011 0.000 2.146 102 F HA -0.423 nan 4.527 nan 0.000 0.298 102 F C 2.407 178.210 175.800 0.005 0.000 1.096 102 F CA 4.142 62.138 58.000 -0.007 0.000 1.275 102 F CB -0.664 38.320 39.000 -0.027 0.000 1.008 102 F HN -0.505 7.786 8.300 -0.014 0.000 0.480 103 Q N -1.733 118.184 119.800 0.195 0.000 2.167 103 Q HA -0.392 nan 4.340 nan 0.000 0.202 103 Q C 2.399 178.450 176.000 0.085 0.000 0.970 103 Q CA 3.215 59.085 55.803 0.112 0.000 0.855 103 Q CB -0.318 28.469 28.738 0.080 0.000 0.911 103 Q HN 0.082 8.472 8.270 0.201 0.000 0.438 104 Q N 0.151 119.995 119.800 0.074 0.000 2.119 104 Q HA -0.287 nan 4.340 nan 0.000 0.201 104 Q C 2.040 178.093 176.000 0.088 0.000 0.972 104 Q CA 2.887 58.728 55.803 0.063 0.000 0.847 104 Q CB -0.020 28.742 28.738 0.041 0.000 0.903 104 Q HN 0.209 8.338 8.270 0.069 0.182 0.433 105 A N -1.003 121.879 122.820 0.103 0.000 1.930 105 A HA -0.323 nan 4.320 nan 0.000 0.217 105 A C 2.078 179.723 177.584 0.101 0.000 1.175 105 A CA 3.097 55.211 52.037 0.128 0.000 0.627 105 A CB -0.892 18.190 19.000 0.137 0.000 0.815 105 A HN -0.066 8.061 8.150 0.096 0.080 0.443 106 N N -3.252 115.505 118.700 0.095 0.000 2.120 106 N HA -0.256 nan 4.740 nan 0.000 0.188 106 N C 1.716 177.256 175.510 0.050 0.000 1.024 106 N CA 2.774 55.863 53.050 0.066 0.000 0.852 106 N CB 0.217 38.743 38.487 0.065 0.000 1.003 106 N HN -0.263 8.185 8.380 0.113 0.000 0.424 107 T N 0.790 115.377 114.554 0.056 0.000 2.732 107 T HA -0.152 nan 4.350 nan 0.000 0.261 107 T C 0.995 175.727 174.700 0.053 0.000 1.040 107 T CA 3.101 65.229 62.100 0.047 0.000 1.145 107 T CB 0.016 68.911 68.868 0.046 0.000 0.866 107 T HN -0.411 7.868 8.240 0.064 0.000 0.427 108 K N -0.392 120.053 120.400 0.076 0.000 2.097 108 K HA -0.111 nan 4.320 nan 0.000 0.205 108 K C -0.091 176.557 176.600 0.080 0.000 1.050 108 K CA 2.131 58.477 56.287 0.099 0.000 0.938 108 K CB 1.241 33.836 32.500 0.158 0.000 0.718 108 K HN -0.186 8.114 8.250 0.084 0.000 0.442 109 c N -0.689 117.942 118.600 0.052 0.000 3.328 109 c HA 0.539 nan 4.570 nan 0.000 0.230 109 c C -1.357 172.721 174.090 -0.020 0.000 1.232 109 c CA -2.557 53.763 56.329 -0.017 0.000 1.431 109 c CB -1.676 40.773 42.510 -0.102 0.000 1.818 109 c HN -0.187 8.083 8.230 0.066 0.000 0.484 110 P HA -0.177 nan 4.420 nan 0.000 0.221 110 P C -0.086 177.200 177.300 -0.024 0.000 1.145 110 P CA 2.247 65.343 63.100 -0.008 0.000 0.795 110 P CB -0.020 31.678 31.700 -0.003 0.000 0.775 111 D N -2.534 117.839 120.400 -0.044 0.000 2.349 111 D HA 0.031 nan 4.640 nan 0.000 0.214 111 D C -0.787 175.467 176.300 -0.077 0.000 1.063 111 D CA -0.169 53.798 54.000 -0.055 0.000 0.847 111 D CB -0.376 40.389 40.800 -0.058 0.000 0.933 111 D HN 0.235 8.539 8.370 -0.052 0.035 0.513 112 A N -0.134 122.631 122.820 -0.091 0.000 2.407 112 A HA 0.190 nan 4.320 nan 0.000 0.248 112 A C 0.015 177.555 177.584 -0.073 0.000 1.082 112 A CA 0.147 52.112 52.037 -0.119 0.000 0.785 112 A CB 0.568 19.474 19.000 -0.156 0.000 1.020 112 A HN -0.692 7.358 8.150 -0.081 0.051 0.489 113 T N 3.624 118.124 114.554 -0.091 0.000 2.845 113 T HA 0.331 nan 4.350 nan 0.000 0.288 113 T C -0.945 173.751 174.700 -0.007 0.000 0.980 113 T CA 0.507 62.575 62.100 -0.052 0.000 1.071 113 T CB 0.849 69.663 68.868 -0.089 0.000 0.941 113 T HN 0.338 8.495 8.240 -0.138 0.000 0.487 114 L N 4.403 125.661 121.223 0.059 0.000 2.331 114 L HA 1.033 nan 4.340 nan 0.000 0.275 114 L C -1.460 175.520 176.870 0.182 0.000 1.022 114 L CA -1.128 53.797 54.840 0.143 0.000 0.812 114 L CB 1.718 43.899 42.059 0.203 0.000 1.257 114 L HN 0.333 8.594 8.230 0.052 0.000 0.435 115 I N -5.825 114.909 120.570 0.274 0.000 2.802 115 I HA 0.936 nan 4.170 nan 0.000 0.298 115 I C -2.323 174.072 176.117 0.462 0.000 1.176 115 I CA -1.732 59.781 61.300 0.356 0.000 1.025 115 I CB 3.801 42.018 38.000 0.360 0.000 1.243 115 I HN 0.239 8.627 8.210 0.296 0.000 0.424 116 A N 0.904 123.987 122.820 0.438 0.000 2.552 116 A HA 1.005 nan 4.320 nan 0.000 0.288 116 A C -2.132 175.684 177.584 0.386 0.000 1.193 116 A CA -1.670 50.538 52.037 0.286 0.000 0.713 116 A CB 3.588 22.742 19.000 0.257 0.000 1.305 116 A HN 0.440 8.840 8.150 0.418 0.000 0.424 117 G N -4.133 104.789 108.800 0.204 0.000 2.523 117 G HA2 0.544 nan 3.960 nan 0.000 0.291 117 G HA3 0.544 nan 3.960 nan 0.000 0.291 117 G C -2.713 172.174 174.900 -0.021 0.000 1.450 117 G CA 0.451 45.738 45.100 0.311 0.000 0.790 117 G HN -0.382 7.902 8.290 -0.010 0.000 0.496 118 G N -2.887 105.932 108.800 0.031 0.000 2.632 118 G HA2 0.648 nan 3.960 nan 0.000 0.292 118 G HA3 0.648 nan 3.960 nan 0.000 0.292 118 G C -3.595 171.452 174.900 0.244 0.000 1.465 118 G CA 0.169 45.157 45.100 -0.186 0.000 0.824 118 G HN -0.117 8.307 8.290 0.223 0.000 0.509 119 Y N 1.877 122.215 120.300 0.063 0.000 2.373 119 Y HA 0.656 nan 4.550 nan 0.000 0.336 119 Y C -0.958 175.044 175.900 0.170 0.000 0.979 119 Y CA -2.461 55.766 58.100 0.211 0.000 1.080 119 Y CB 2.074 40.659 38.460 0.208 0.000 1.190 119 Y HN -0.362 7.950 8.280 0.053 0.000 0.446 120 S N 8.141 123.752 115.700 -0.150 0.000 4.139 120 S HA -0.524 nan 4.470 nan 0.000 0.603 120 S C 0.671 175.267 174.600 -0.006 0.000 1.897 120 S CA 2.914 61.025 58.200 -0.149 0.000 4.241 120 S CB -0.833 62.091 63.200 -0.461 0.000 0.221 120 S HN 0.622 9.012 8.310 0.133 0.000 0.488 121 Q N 4.975 124.768 119.800 -0.012 0.000 2.181 121 Q HA -0.281 nan 4.340 nan 0.000 0.205 121 Q C 1.738 177.762 176.000 0.040 0.000 0.980 121 Q CA 2.686 58.521 55.803 0.053 0.000 0.862 121 Q CB -0.448 28.357 28.738 0.110 0.000 0.905 121 Q HN 0.420 8.658 8.270 -0.053 0.000 0.429 122 G N -2.973 105.848 108.800 0.035 0.000 2.471 122 G HA2 -0.230 nan 3.960 nan 0.000 0.219 122 G HA3 -0.230 nan 3.960 nan 0.000 0.219 122 G C 0.304 175.136 174.900 -0.113 0.000 1.125 122 G CA 1.202 46.251 45.100 -0.085 0.000 0.775 122 G HN 0.051 8.354 8.290 0.047 0.016 0.548 123 A N 1.814 124.626 122.820 -0.013 0.000 1.929 123 A HA -0.098 nan 4.320 nan 0.000 0.216 123 A C 1.656 179.248 177.584 0.015 0.000 1.176 123 A CA 2.689 54.714 52.037 -0.021 0.000 0.628 123 A CB -0.704 18.346 19.000 0.082 0.000 0.816 123 A HN -0.187 7.820 8.150 0.031 0.162 0.444 124 A N -0.836 122.054 122.820 0.117 0.000 1.898 124 A HA -0.218 nan 4.320 nan 0.000 0.216 124 A C 1.672 179.266 177.584 0.017 0.000 1.181 124 A CA 2.866 54.989 52.037 0.143 0.000 0.620 124 A CB -0.659 18.400 19.000 0.098 0.000 0.819 124 A HN -0.523 7.609 8.150 0.105 0.081 0.442 125 L N -1.134 120.041 121.223 -0.079 0.000 2.046 125 L HA -0.321 nan 4.340 nan 0.000 0.208 125 L C 1.631 178.420 176.870 -0.134 0.000 1.077 125 L CA 2.683 57.424 54.840 -0.165 0.000 0.747 125 L CB -0.670 41.158 42.059 -0.385 0.000 0.896 125 L HN -0.098 8.082 8.230 -0.083 0.000 0.432 126 A N -1.650 121.087 122.820 -0.138 0.000 1.902 126 A HA -0.379 nan 4.320 nan 0.000 0.217 126 A C 1.845 179.372 177.584 -0.095 0.000 1.181 126 A CA 3.182 55.160 52.037 -0.099 0.000 0.623 126 A CB -1.131 17.796 19.000 -0.122 0.000 0.818 126 A HN 0.100 8.051 8.150 -0.156 0.105 0.443 127 A N -1.927 120.838 122.820 -0.093 0.000 1.877 127 A HA -0.290 nan 4.320 nan 0.000 0.216 127 A C 1.945 179.508 177.584 -0.035 0.000 1.186 127 A CA 2.845 54.845 52.037 -0.062 0.000 0.620 127 A CB -0.665 18.368 19.000 0.055 0.000 0.822 127 A HN -0.249 7.851 8.150 -0.083 0.000 0.443 128 A N -2.145 120.665 122.820 -0.017 0.000 1.898 128 A HA -0.298 nan 4.320 nan 0.000 0.216 128 A C 2.200 179.764 177.584 -0.034 0.000 1.181 128 A CA 3.027 55.053 52.037 -0.017 0.000 0.620 128 A CB -0.683 18.308 19.000 -0.015 0.000 0.819 128 A HN 0.164 8.307 8.150 -0.012 0.000 0.442 129 S N -0.304 115.377 115.700 -0.032 0.000 2.356 129 S HA -0.321 nan 4.470 nan 0.000 0.223 129 S C 2.081 176.630 174.600 -0.084 0.000 1.032 129 S CA 4.546 62.746 58.200 -0.001 0.000 1.005 129 S CB -0.119 63.147 63.200 0.110 0.000 0.867 129 S HN -0.166 8.121 8.310 -0.037 0.000 0.449 130 I N 1.372 121.843 120.570 -0.165 0.000 2.286 130 I HA -0.543 nan 4.170 nan 0.000 0.248 130 I C 1.156 177.143 176.117 -0.218 0.000 1.115 130 I CA 4.054 65.150 61.300 -0.341 0.000 1.392 130 I CB -0.222 37.489 38.000 -0.482 0.000 1.065 130 I HN -0.052 8.087 8.210 -0.119 0.000 0.418 131 E N 0.724 120.852 120.200 -0.121 0.000 2.051 131 E HA -0.404 nan 4.350 nan 0.000 0.192 131 E C 2.413 178.981 176.600 -0.054 0.000 0.991 131 E CA 3.731 60.096 56.400 -0.059 0.000 0.799 131 E CB -0.245 29.441 29.700 -0.023 0.000 0.748 131 E HN -0.299 7.988 8.360 -0.107 0.009 0.449 132 D N -1.000 119.368 120.400 -0.053 0.000 2.317 132 D HA -0.130 nan 4.640 nan 0.000 0.211 132 D C 0.922 177.191 176.300 -0.051 0.000 0.966 132 D CA 1.618 55.595 54.000 -0.038 0.000 0.876 132 D CB 0.115 40.902 40.800 -0.022 0.000 0.927 132 D HN -0.544 7.793 8.370 -0.055 0.000 0.519 133 L N 0.739 121.904 121.223 -0.096 0.000 2.514 133 L HA -0.218 nan 4.340 nan 0.000 0.280 133 L C -0.493 176.327 176.870 -0.083 0.000 1.223 133 L CA 0.497 55.264 54.840 -0.121 0.000 0.864 133 L CB 0.759 42.656 42.059 -0.271 0.000 1.118 133 L HN -0.566 7.441 8.230 -0.125 0.148 0.494 134 D N 2.183 122.548 120.400 -0.059 0.000 2.417 134 D HA -0.000 nan 4.640 nan 0.000 0.250 134 D C 1.542 177.816 176.300 -0.044 0.000 1.166 134 D CA 0.755 54.733 54.000 -0.037 0.000 0.881 134 D CB 1.022 41.809 40.800 -0.020 0.000 1.164 134 D HN -0.006 8.333 8.370 -0.051 0.000 0.467 135 S N 6.686 122.368 115.700 -0.029 0.000 2.392 135 S HA -0.375 nan 4.470 nan 0.000 0.232 135 S C 1.502 176.091 174.600 -0.018 0.000 1.041 135 S CA 2.946 61.134 58.200 -0.021 0.000 1.026 135 S CB -0.134 63.061 63.200 -0.008 0.000 0.845 135 S HN 0.389 8.685 8.310 -0.022 0.000 0.465 136 A N 1.557 124.368 122.820 -0.016 0.000 1.940 136 A HA -0.209 nan 4.320 nan 0.000 0.219 136 A C 1.503 179.079 177.584 -0.015 0.000 1.176 136 A CA 2.599 54.629 52.037 -0.011 0.000 0.631 136 A CB -0.609 18.387 19.000 -0.007 0.000 0.814 136 A HN -0.550 7.759 8.150 -0.015 -0.168 0.446 137 I N -3.287 117.267 120.570 -0.027 0.000 2.480 137 I HA -0.247 nan 4.170 nan 0.000 0.251 137 I C 2.228 178.301 176.117 -0.073 0.000 1.124 137 I CA 2.417 63.696 61.300 -0.034 0.000 1.444 137 I CB 0.107 38.088 38.000 -0.031 0.000 1.098 137 I HN -0.466 7.619 8.210 -0.031 0.106 0.428 138 R N 0.920 121.361 120.500 -0.098 0.000 2.127 138 R HA -0.379 nan 4.340 nan 0.000 0.238 138 R C 2.391 178.697 176.300 0.009 0.000 1.134 138 R CA 3.765 59.800 56.100 -0.108 0.000 0.975 138 R CB -0.324 29.928 30.300 -0.080 0.000 0.865 138 R HN 0.211 8.361 8.270 -0.084 0.069 0.447 139 D N -0.780 119.627 120.400 0.012 0.000 2.221 139 D HA -0.152 nan 4.640 nan 0.000 0.204 139 D C 2.117 178.434 176.300 0.028 0.000 0.982 139 D CA 2.973 56.988 54.000 0.026 0.000 0.857 139 D CB -0.677 40.126 40.800 0.005 0.000 0.934 139 D HN 0.151 8.505 8.370 -0.006 0.013 0.475 140 K N -0.952 119.459 120.400 0.018 0.000 2.432 140 K HA -0.089 nan 4.320 nan 0.000 0.196 140 K C -0.044 176.587 176.600 0.052 0.000 1.038 140 K CA 0.940 57.241 56.287 0.023 0.000 0.986 140 K CB 0.524 33.035 32.500 0.019 0.000 0.782 140 K HN -0.414 7.672 8.250 0.001 0.165 0.485 141 I N 0.799 121.414 120.570 0.075 0.000 2.311 141 I HA -0.090 nan 4.170 nan 0.000 0.297 141 I C 0.142 176.379 176.117 0.201 0.000 1.131 141 I CA -0.272 61.108 61.300 0.133 0.000 1.289 141 I CB -1.046 36.985 38.000 0.052 0.000 1.446 141 I HN -0.317 7.761 8.210 0.060 0.168 0.524 142 A N 8.455 131.352 122.820 0.127 0.000 2.019 142 A HA -0.143 nan 4.320 nan 0.000 0.219 142 A C -1.040 176.592 177.584 0.080 0.000 1.164 142 A CA 2.351 54.429 52.037 0.069 0.000 0.644 142 A CB 0.303 19.310 19.000 0.011 0.000 0.805 142 A HN 0.742 8.955 8.150 0.105 0.000 0.449 143 G N -7.529 101.388 108.800 0.194 0.000 2.616 143 G HA2 0.178 nan 3.960 nan 0.000 0.294 143 G HA3 0.178 nan 3.960 nan 0.000 0.294 143 G C -2.813 172.330 174.900 0.404 0.000 1.489 143 G CA 0.026 45.280 45.100 0.258 0.000 0.836 143 G HN -0.861 7.543 8.290 0.231 0.024 0.527 144 T N 2.424 117.286 114.554 0.513 0.000 2.921 144 T HA 0.754 nan 4.350 nan 0.000 0.297 144 T C -1.521 173.357 174.700 0.297 0.000 1.013 144 T CA -0.328 61.988 62.100 0.359 0.000 0.990 144 T CB 2.806 71.785 68.868 0.185 0.000 1.023 144 T HN 0.525 9.146 8.240 0.634 0.000 0.447 145 V N 0.683 120.735 119.914 0.230 0.000 2.555 145 V HA 1.118 nan 4.120 nan 0.000 0.302 145 V C -2.043 173.966 176.094 -0.142 0.000 1.038 145 V CA -2.751 59.563 62.300 0.024 0.000 0.887 145 V CB 1.411 33.292 31.823 0.098 0.000 0.991 145 V HN 0.249 8.626 8.190 0.312 0.000 0.434 146 L N 2.596 123.625 121.223 -0.323 0.000 2.385 146 L HA 0.823 nan 4.340 nan 0.000 0.273 146 L C -1.382 175.307 176.870 -0.302 0.000 0.990 146 L CA -1.156 53.514 54.840 -0.283 0.000 0.821 146 L CB 3.296 45.105 42.059 -0.418 0.000 1.279 146 L HN 0.514 8.540 8.230 -0.339 0.000 0.412 147 F N 0.012 120.009 119.950 0.080 0.000 2.495 147 F HA 0.558 nan 4.527 nan 0.000 0.327 147 F C 0.459 176.223 175.800 -0.060 0.000 1.103 147 F CA -1.700 56.214 58.000 -0.143 0.000 0.949 147 F CB 1.697 40.534 39.000 -0.272 0.000 1.142 147 F HN 0.623 9.109 8.300 0.311 0.000 0.457 148 G N 3.249 112.024 108.800 -0.040 0.000 2.393 148 G HA2 -0.545 nan 3.960 nan 0.000 0.299 148 G HA3 -0.545 nan 3.960 nan 0.000 0.299 148 G C -0.967 174.146 174.900 0.356 0.000 0.990 148 G CA 0.747 46.071 45.100 0.372 0.000 1.118 148 G HN 0.595 8.677 8.290 -0.346 0.000 0.513 149 Y N 1.416 121.787 120.300 0.119 0.000 2.784 149 Y HA -0.187 nan 4.550 nan 0.000 0.355 149 Y C 0.348 176.280 175.900 0.053 0.000 1.198 149 Y CA -2.412 55.727 58.100 0.065 0.000 1.588 149 Y CB -0.385 38.091 38.460 0.028 0.000 1.220 149 Y HN -0.559 7.926 8.280 0.342 0.000 0.517 150 T N 4.011 118.647 114.554 0.136 0.000 2.977 150 T HA -0.235 nan 4.350 nan 0.000 0.271 150 T C 0.124 174.701 174.700 -0.204 0.000 1.105 150 T CA 1.860 63.940 62.100 -0.034 0.000 1.116 150 T CB -0.401 68.466 68.868 -0.001 0.000 0.878 150 T HN -0.048 8.339 8.240 0.246 0.000 0.509 151 K N -1.784 118.309 120.400 -0.511 0.000 2.593 151 K HA 0.229 nan 4.320 nan 0.000 0.208 151 K C -0.305 175.729 176.600 -0.943 0.000 1.051 151 K CA -1.312 54.617 56.287 -0.597 0.000 1.111 151 K CB -0.987 31.280 32.500 -0.389 0.000 0.849 151 K HN -0.337 7.477 8.250 -0.633 0.056 0.479 152 N N 2.097 120.273 118.700 -0.873 0.000 2.058 152 N HA -0.332 nan 4.740 nan 0.000 0.191 152 N C 1.258 176.624 175.510 -0.240 0.000 1.037 152 N CA 4.064 56.800 53.050 -0.524 0.000 0.848 152 N CB 0.112 38.503 38.487 -0.159 0.000 1.021 152 N HN -0.305 7.623 8.380 -0.627 0.075 0.422 153 L N -1.164 119.956 121.223 -0.172 0.000 1.976 153 L HA -0.345 nan 4.340 nan 0.000 0.209 153 L C 2.149 178.959 176.870 -0.100 0.000 1.071 153 L CA 3.749 58.530 54.840 -0.098 0.000 0.746 153 L CB -0.355 41.661 42.059 -0.072 0.000 0.890 153 L HN -0.228 7.894 8.230 -0.180 0.000 0.432 154 Q N -1.231 118.495 119.800 -0.123 0.000 2.152 154 Q HA -0.373 nan 4.340 nan 0.000 0.206 154 Q C 1.262 177.214 176.000 -0.079 0.000 0.985 154 Q CA 3.133 58.879 55.803 -0.094 0.000 0.863 154 Q CB -0.498 28.180 28.738 -0.099 0.000 0.904 154 Q HN 0.290 8.470 8.270 -0.150 0.000 0.422 155 N N -3.784 114.848 118.700 -0.114 0.000 2.270 155 N HA 0.126 nan 4.740 nan 0.000 0.198 155 N C -1.348 174.159 175.510 -0.004 0.000 1.117 155 N CA -0.476 52.550 53.050 -0.041 0.000 0.845 155 N CB 0.280 38.768 38.487 0.002 0.000 0.980 155 N HN -0.277 7.968 8.380 -0.203 0.013 0.486 156 R N -3.801 116.682 120.500 -0.028 0.000 3.525 156 R HA -0.417 nan 4.340 nan 0.000 0.276 156 R C 0.289 176.607 176.300 0.029 0.000 1.116 156 R CA 0.584 56.682 56.100 -0.003 0.000 0.745 156 R CB -3.134 27.169 30.300 0.005 0.000 1.185 156 R HN 0.410 8.447 8.270 -0.059 0.198 0.454 157 G N -5.261 103.571 108.800 0.053 0.000 2.179 157 G HA2 -0.430 nan 3.960 nan 0.000 0.257 157 G HA3 -0.430 nan 3.960 nan 0.000 0.257 157 G C -0.628 174.384 174.900 0.187 0.000 1.010 157 G CA 0.427 45.615 45.100 0.147 0.000 0.736 157 G HN 0.419 8.589 8.290 -0.009 0.115 0.513 158 R N -1.828 118.793 120.500 0.201 0.000 2.919 158 R HA 0.501 nan 4.340 nan 0.000 0.260 158 R C -1.548 174.879 176.300 0.212 0.000 1.067 158 R CA -2.566 53.630 56.100 0.160 0.000 1.003 158 R CB 2.906 33.264 30.300 0.097 0.000 1.192 158 R HN -0.476 7.758 8.270 0.180 0.144 0.488 159 I N 2.083 122.749 120.570 0.161 0.000 2.355 159 I HA 0.317 nan 4.170 nan 0.000 0.288 159 I C -1.878 174.320 176.117 0.135 0.000 0.999 159 I CA -3.345 58.036 61.300 0.135 0.000 1.163 159 I CB 1.775 39.833 38.000 0.096 0.000 1.316 159 I HN 0.370 8.675 8.210 0.160 0.000 0.454 160 P HA -0.146 nan 4.420 nan 0.000 0.264 160 P C -1.561 175.786 177.300 0.078 0.000 1.183 160 P CA 1.088 64.230 63.100 0.071 0.000 0.763 160 P CB 0.164 31.891 31.700 0.046 0.000 0.807 161 N N -4.307 114.435 118.700 0.071 0.000 2.863 161 N HA -0.460 nan 4.740 nan 0.000 0.245 161 N C -1.932 173.659 175.510 0.135 0.000 1.001 161 N CA 1.362 54.455 53.050 0.070 0.000 0.901 161 N CB -1.506 37.007 38.487 0.043 0.000 1.124 161 N HN 0.251 8.666 8.380 0.057 0.000 0.582 162 Y N 1.246 121.535 120.300 -0.019 0.000 2.364 162 Y HA 0.254 nan 4.550 nan 0.000 0.340 162 Y C -2.652 173.244 175.900 -0.006 0.000 0.975 162 Y CA -2.994 55.093 58.100 -0.021 0.000 1.089 162 Y CB 1.997 40.439 38.460 -0.029 0.000 1.192 162 Y HN -0.680 7.648 8.280 0.192 0.067 0.454 163 P HA -0.087 nan 4.420 nan 0.000 0.264 163 P C -0.430 176.710 177.300 -0.266 0.000 1.183 163 P CA 0.182 63.097 63.100 -0.308 0.000 0.763 163 P CB 0.533 32.025 31.700 -0.346 0.000 0.807 164 A N 6.110 128.861 122.820 -0.115 0.000 1.933 164 A HA -0.251 nan 4.320 nan 0.000 0.218 164 A C 1.843 179.402 177.584 -0.042 0.000 1.175 164 A CA 2.745 54.748 52.037 -0.057 0.000 0.628 164 A CB -0.813 18.168 19.000 -0.032 0.000 0.814 164 A HN 0.447 8.543 8.150 -0.090 0.000 0.444 165 D N -4.366 116.005 120.400 -0.049 0.000 2.350 165 D HA -0.228 nan 4.640 nan 0.000 0.216 165 D C 1.409 177.759 176.300 0.083 0.000 0.968 165 D CA 2.466 56.474 54.000 0.014 0.000 0.894 165 D CB -0.888 39.904 40.800 -0.013 0.000 0.909 165 D HN 0.473 8.797 8.370 -0.077 0.000 0.520 166 R N -2.638 117.845 120.500 -0.029 0.000 2.334 166 R HA 0.198 nan 4.340 nan 0.000 0.216 166 R C -0.891 175.608 176.300 0.331 0.000 0.905 166 R CA -0.055 56.067 56.100 0.038 0.000 1.064 166 R CB 0.960 31.046 30.300 -0.357 0.000 1.046 166 R HN -0.556 7.447 8.270 -0.168 0.167 0.508 167 T N 0.776 115.456 114.554 0.209 0.000 2.824 167 T HA 0.489 nan 4.350 nan 0.000 0.280 167 T C -1.406 173.184 174.700 -0.184 0.000 0.995 167 T CA -0.690 61.489 62.100 0.133 0.000 1.009 167 T CB 1.334 70.249 68.868 0.080 0.000 0.955 167 T HN -0.618 7.492 8.240 0.088 0.183 0.452 168 K N 6.110 126.251 120.400 -0.432 0.000 2.578 168 K HA 0.319 nan 4.320 nan 0.000 0.250 168 K C -2.172 174.043 176.600 -0.641 0.000 0.955 168 K CA -0.709 55.096 56.287 -0.804 0.000 0.825 168 K CB 2.841 34.435 32.500 -1.511 0.000 1.151 168 K HN 0.195 8.298 8.250 -0.245 0.000 0.432 169 V N 5.876 125.449 119.914 -0.570 0.000 2.483 169 V HA 0.642 nan 4.120 nan 0.000 0.295 169 V C -0.718 175.043 176.094 -0.555 0.000 1.035 169 V CA -0.984 61.073 62.300 -0.404 0.000 0.896 169 V CB 1.190 32.939 31.823 -0.122 0.000 0.986 169 V HN 0.068 7.931 8.190 -0.545 0.000 0.447 170 F N 6.330 126.175 119.950 -0.176 0.000 2.382 170 F HA 0.313 nan 4.527 nan 0.000 0.361 170 F C -1.593 174.267 175.800 0.101 0.000 1.109 170 F CA -1.457 56.529 58.000 -0.023 0.000 1.031 170 F CB 1.947 40.934 39.000 -0.023 0.000 1.234 170 F HN 0.954 9.197 8.300 -0.095 0.000 0.445 171 c N 5.752 124.560 118.600 0.348 0.000 2.407 171 c HA 0.306 nan 4.570 nan 0.000 0.328 171 c C -1.155 173.167 174.090 0.387 0.000 1.137 171 c CA -1.388 55.183 56.329 0.403 0.000 1.390 171 c CB 1.028 43.679 42.510 0.234 0.000 1.989 171 c HN 0.467 8.845 8.230 0.246 0.000 0.432 172 N N 6.540 125.518 118.700 0.463 0.000 2.508 172 N HA 0.052 nan 4.740 nan 0.000 0.264 172 N C 0.295 175.898 175.510 0.155 0.000 1.216 172 N CA 0.051 53.233 53.050 0.219 0.000 0.943 172 N CB 1.262 39.763 38.487 0.023 0.000 1.113 172 N HN 0.383 9.199 8.380 0.727 0.000 0.447 173 T N 1.346 115.962 114.554 0.102 0.000 2.902 173 T HA -0.107 nan 4.350 nan 0.000 0.301 173 T C 0.973 175.713 174.700 0.066 0.000 1.012 173 T CA 2.384 64.529 62.100 0.076 0.000 1.151 173 T CB 0.043 68.943 68.868 0.054 0.000 0.946 173 T HN 0.362 8.657 8.240 0.093 0.000 0.542 174 G N 6.891 115.730 108.800 0.065 0.000 2.195 174 G HA2 -0.344 nan 3.960 nan 0.000 0.246 174 G HA3 -0.344 nan 3.960 nan 0.000 0.246 174 G C -1.116 173.830 174.900 0.078 0.000 0.984 174 G CA -0.257 44.877 45.100 0.057 0.000 0.633 174 G HN 0.322 8.651 8.290 0.064 0.000 0.525 175 D N 2.109 122.580 120.400 0.119 0.000 2.402 175 D HA 0.146 nan 4.640 nan 0.000 0.235 175 D C 1.062 177.433 176.300 0.118 0.000 1.226 175 D CA -1.399 52.705 54.000 0.173 0.000 0.918 175 D CB -0.422 40.572 40.800 0.324 0.000 1.043 175 D HN -0.336 7.943 8.370 0.126 0.167 0.506 176 L N 5.073 126.333 121.223 0.061 0.000 2.189 176 L HA -0.389 nan 4.340 nan 0.000 0.214 176 L C 1.452 178.320 176.870 -0.004 0.000 1.097 176 L CA 2.472 57.324 54.840 0.020 0.000 0.764 176 L CB -0.483 41.577 42.059 0.000 0.000 0.900 176 L HN -0.101 8.166 8.230 0.062 0.000 0.436 177 V N -5.708 114.189 119.914 -0.028 0.000 2.809 177 V HA -0.179 nan 4.120 nan 0.000 0.256 177 V C 1.876 177.969 176.094 -0.000 0.000 1.080 177 V CA 2.637 64.907 62.300 -0.051 0.000 1.102 177 V CB -1.272 30.468 31.823 -0.138 0.000 0.705 177 V HN -0.456 7.870 8.190 -0.034 -0.156 0.475 178 c N -1.458 117.179 118.600 0.061 0.000 2.514 178 c HA -0.002 nan 4.570 nan 0.000 0.271 178 c C 0.593 174.692 174.090 0.014 0.000 1.399 178 c CA 2.085 58.451 56.329 0.061 0.000 1.765 178 c CB -1.447 41.148 42.510 0.141 0.000 1.893 178 c HN -0.232 8.022 8.230 0.096 0.033 0.531 179 T N -1.122 113.440 114.554 0.012 0.000 3.176 179 T HA 0.235 nan 4.350 nan 0.000 0.263 179 T C 0.485 175.173 174.700 -0.019 0.000 1.021 179 T CA -0.109 61.991 62.100 0.000 0.000 0.905 179 T CB -0.587 68.290 68.868 0.016 0.000 1.057 179 T HN -0.508 7.566 8.240 0.020 0.178 0.558 180 G N 0.591 109.368 108.800 -0.037 0.000 2.141 180 G HA2 -0.338 nan 3.960 nan 0.000 0.231 180 G HA3 -0.338 nan 3.960 nan 0.000 0.231 180 G C -1.028 173.849 174.900 -0.039 0.000 0.984 180 G CA -0.147 44.926 45.100 -0.045 0.000 0.660 180 G HN -0.428 7.763 8.290 -0.043 0.074 0.525 181 S N -0.445 115.234 115.700 -0.037 0.000 2.689 181 S HA 0.322 nan 4.470 nan 0.000 0.306 181 S C -0.376 174.193 174.600 -0.052 0.000 1.104 181 S CA -1.973 56.205 58.200 -0.036 0.000 0.973 181 S CB 1.264 64.448 63.200 -0.026 0.000 1.121 181 S HN -0.318 7.972 8.310 -0.034 0.000 0.523 182 L N 2.067 123.260 121.223 -0.050 0.000 3.154 182 L HA 0.245 nan 4.340 nan 0.000 0.266 182 L C -0.896 175.935 176.870 -0.065 0.000 1.300 182 L CA -0.679 54.123 54.840 -0.065 0.000 1.028 182 L CB 0.176 42.207 42.059 -0.047 0.000 1.412 182 L HN 0.274 8.481 8.230 -0.038 0.000 0.564 183 I N 1.150 121.683 120.570 -0.062 0.000 2.336 183 I HA 0.041 nan 4.170 nan 0.000 0.292 183 I C -0.954 175.124 176.117 -0.064 0.000 0.991 183 I CA -1.327 59.946 61.300 -0.044 0.000 1.227 183 I CB 0.973 38.960 38.000 -0.021 0.000 1.366 183 I HN -0.852 7.249 8.210 -0.060 0.073 0.466 184 V N 7.350 127.239 119.914 -0.042 0.000 2.385 184 V HA 0.089 nan 4.120 nan 0.000 0.269 184 V C -1.100 175.024 176.094 0.050 0.000 1.043 184 V CA -0.017 62.276 62.300 -0.012 0.000 0.906 184 V CB -0.116 31.739 31.823 0.054 0.000 0.995 184 V HN 0.323 8.500 8.190 -0.022 0.000 0.467 185 A N 7.556 130.425 122.820 0.081 0.000 2.344 185 A HA 0.414 nan 4.320 nan 0.000 0.307 185 A C -0.241 177.405 177.584 0.104 0.000 1.151 185 A CA -1.155 50.927 52.037 0.075 0.000 0.842 185 A CB 2.022 21.056 19.000 0.056 0.000 1.350 185 A HN 0.041 8.251 8.150 0.101 0.000 0.459 186 A N -1.035 121.823 122.820 0.064 0.000 1.927 186 A HA -0.177 nan 4.320 nan 0.000 0.220 186 A C -0.467 177.134 177.584 0.029 0.000 1.185 186 A CA 4.047 56.111 52.037 0.046 0.000 0.639 186 A CB -2.362 16.650 19.000 0.021 0.000 0.820 186 A HN 0.689 8.868 8.150 0.049 0.000 0.451 187 P HA -0.194 nan 4.420 nan 0.000 0.222 187 P C 1.301 178.558 177.300 -0.072 0.000 1.147 187 P CA 2.500 65.580 63.100 -0.034 0.000 0.790 187 P CB -0.302 31.405 31.700 0.013 0.000 0.780 188 H N -0.889 118.188 119.070 0.011 0.000 2.521 188 H HA -0.121 nan 4.556 nan 0.000 0.286 188 H C 0.481 175.924 175.328 0.193 0.000 1.034 188 H CA 2.785 58.938 56.048 0.175 0.000 1.278 188 H CB 0.065 29.957 29.762 0.217 0.000 1.386 188 H HN -0.230 8.043 8.280 0.220 0.138 0.567 189 L N -4.622 116.597 121.223 -0.006 0.000 2.818 189 L HA 0.257 nan 4.340 nan 0.000 0.243 189 L C -0.392 176.387 176.870 -0.150 0.000 1.185 189 L CA -0.968 53.847 54.840 -0.041 0.000 0.988 189 L CB -0.435 41.643 42.059 0.031 0.000 1.292 189 L HN -0.434 7.650 8.230 0.023 0.160 0.519 190 A N -1.466 121.170 122.820 -0.307 0.000 2.708 190 A HA 0.257 nan 4.320 nan 0.000 0.293 190 A C 0.024 177.382 177.584 -0.376 0.000 1.303 190 A CA -0.075 51.782 52.037 -0.299 0.000 0.949 190 A CB -0.027 18.828 19.000 -0.242 0.000 1.121 190 A HN -0.705 7.018 8.150 -0.430 0.169 0.542 191 Y N -2.722 117.488 120.300 -0.150 0.000 2.490 191 Y HA -0.062 nan 4.550 nan 0.000 0.281 191 Y C 1.369 177.086 175.900 -0.305 0.000 1.174 191 Y CA -0.168 57.812 58.100 -0.200 0.000 1.295 191 Y CB -0.475 37.821 38.460 -0.275 0.000 1.062 191 Y HN -0.052 8.006 8.280 -0.259 0.067 0.522 192 G N 0.734 109.435 108.800 -0.165 0.000 2.491 192 G HA2 -0.335 nan 3.960 nan 0.000 0.218 192 G HA3 -0.335 nan 3.960 nan 0.000 0.218 192 G C -1.278 173.536 174.900 -0.143 0.000 1.180 192 G CA 2.425 47.416 45.100 -0.182 0.000 0.774 192 G HN 0.591 8.724 8.290 -0.166 0.057 0.562 193 P HA -0.195 nan 4.420 nan 0.000 0.216 193 P C 1.045 178.306 177.300 -0.065 0.000 1.150 193 P CA 2.706 65.769 63.100 -0.062 0.000 0.837 193 P CB -0.224 31.457 31.700 -0.033 0.000 0.786 194 D N -2.218 118.138 120.400 -0.073 0.000 2.117 194 D HA -0.235 nan 4.640 nan 0.000 0.198 194 D C 1.838 178.029 176.300 -0.182 0.000 0.982 194 D CA 3.049 56.953 54.000 -0.160 0.000 0.828 194 D CB -0.629 40.020 40.800 -0.250 0.000 0.967 194 D HN -0.645 7.682 8.370 -0.046 0.016 0.464 195 A N -1.501 121.196 122.820 -0.205 0.000 2.067 195 A HA -0.185 nan 4.320 nan 0.000 0.219 195 A C 0.990 178.497 177.584 -0.128 0.000 1.158 195 A CA 2.298 54.207 52.037 -0.213 0.000 0.661 195 A CB -0.430 18.294 19.000 -0.460 0.000 0.801 195 A HN -0.351 7.649 8.150 -0.249 0.000 0.452 196 R N -3.885 116.546 120.500 -0.115 0.000 2.254 196 R HA 0.011 nan 4.340 nan 0.000 0.195 196 R C 0.673 176.942 176.300 -0.052 0.000 0.957 196 R CA 1.282 57.332 56.100 -0.084 0.000 1.024 196 R CB 0.688 30.940 30.300 -0.081 0.000 0.952 196 R HN -0.521 7.530 8.270 -0.124 0.145 0.484 197 G N -1.322 107.457 108.800 -0.035 0.000 2.446 197 G HA2 0.459 nan 3.960 nan 0.000 0.202 197 G HA3 0.459 nan 3.960 nan 0.000 0.202 197 G C -1.876 173.047 174.900 0.038 0.000 1.842 197 G CA 0.172 45.271 45.100 -0.002 0.000 0.703 197 G HN -0.465 7.687 8.290 -0.050 0.108 0.731 198 P HA -0.230 nan 4.420 nan 0.000 0.216 198 P C 1.157 178.620 177.300 0.273 0.000 1.150 198 P CA 2.597 65.809 63.100 0.187 0.000 0.843 198 P CB -0.208 31.655 31.700 0.273 0.000 0.787 199 A N -1.855 121.049 122.820 0.140 0.000 1.845 199 A HA -0.105 nan 4.320 nan 0.000 0.215 199 A C -0.801 176.929 177.584 0.243 0.000 1.195 199 A CA 4.754 56.931 52.037 0.233 0.000 0.616 199 A CB -2.614 16.457 19.000 0.118 0.000 0.832 199 A HN 0.176 8.301 8.150 -0.043 0.000 0.443 200 P HA -0.203 nan 4.420 nan 0.000 0.218 200 P C 1.950 179.286 177.300 0.060 0.000 1.149 200 P CA 2.634 65.758 63.100 0.039 0.000 0.817 200 P CB -0.516 31.155 31.700 -0.048 0.000 0.785 201 E N -0.615 119.642 120.200 0.095 0.000 2.077 201 E HA -0.358 nan 4.350 nan 0.000 0.193 201 E C 2.236 178.922 176.600 0.144 0.000 0.989 201 E CA 3.109 59.562 56.400 0.088 0.000 0.800 201 E CB -0.400 29.362 29.700 0.104 0.000 0.746 201 E HN -0.516 7.892 8.360 0.103 0.014 0.452 202 F N 1.116 121.116 119.950 0.083 0.000 2.069 202 F HA -0.382 nan 4.527 nan 0.000 0.298 202 F C 1.306 177.158 175.800 0.086 0.000 1.113 202 F CA 3.430 61.483 58.000 0.089 0.000 1.214 202 F CB 0.132 39.206 39.000 0.124 0.000 0.978 202 F HN -0.286 8.251 8.300 0.395 0.000 0.474 203 L N -1.472 119.811 121.223 0.099 0.000 2.012 203 L HA -0.516 nan 4.340 nan 0.000 0.210 203 L C 2.218 179.092 176.870 0.006 0.000 1.073 203 L CA 3.574 58.421 54.840 0.013 0.000 0.748 203 L CB -0.323 41.802 42.059 0.110 0.000 0.891 203 L HN -0.395 8.027 8.230 0.321 0.000 0.431 204 I N -2.036 118.556 120.570 0.037 0.000 2.286 204 I HA -0.596 nan 4.170 nan 0.000 0.248 204 I C 1.963 178.107 176.117 0.044 0.000 1.115 204 I CA 4.181 65.527 61.300 0.078 0.000 1.392 204 I CB -0.402 37.544 38.000 -0.090 0.000 1.065 204 I HN 0.248 8.474 8.210 0.027 0.000 0.418 205 E N 0.378 120.553 120.200 -0.042 0.000 2.072 205 E HA -0.377 nan 4.350 nan 0.000 0.191 205 E C 2.434 178.965 176.600 -0.115 0.000 0.985 205 E CA 3.470 59.830 56.400 -0.066 0.000 0.801 205 E CB -0.145 29.512 29.700 -0.072 0.000 0.750 205 E HN -0.144 8.109 8.360 -0.049 0.078 0.452 206 K N -1.340 118.918 120.400 -0.238 0.000 2.057 206 K HA -0.246 nan 4.320 nan 0.000 0.207 206 K C 2.578 179.117 176.600 -0.101 0.000 1.049 206 K CA 2.727 58.871 56.287 -0.240 0.000 0.931 206 K CB -0.273 31.985 32.500 -0.404 0.000 0.714 206 K HN -0.235 7.816 8.250 -0.332 0.000 0.440 207 V N -0.452 119.439 119.914 -0.038 0.000 2.358 207 V HA -0.383 nan 4.120 nan 0.000 0.246 207 V C 2.132 178.224 176.094 -0.004 0.000 1.047 207 V CA 4.459 66.751 62.300 -0.013 0.000 1.035 207 V CB -0.804 31.026 31.823 0.011 0.000 0.658 207 V HN -0.073 8.103 8.190 -0.023 0.000 0.452 208 R N -1.350 119.173 120.500 0.038 0.000 2.148 208 R HA -0.296 nan 4.340 nan 0.000 0.227 208 R C 1.900 178.198 176.300 -0.003 0.000 1.103 208 R CA 2.875 58.995 56.100 0.034 0.000 0.983 208 R CB -0.343 29.989 30.300 0.053 0.000 0.874 208 R HN -0.194 8.113 8.270 0.061 0.000 0.451 209 A N -0.559 122.247 122.820 -0.024 0.000 1.874 209 A HA -0.099 nan 4.320 nan 0.000 0.214 209 A C 1.705 179.269 177.584 -0.032 0.000 1.189 209 A CA 2.408 54.426 52.037 -0.032 0.000 0.615 209 A CB 0.028 18.998 19.000 -0.049 0.000 0.830 209 A HN -0.318 7.691 8.150 -0.033 0.121 0.443 210 V N -6.016 113.875 119.914 -0.039 0.000 2.427 210 V HA -0.179 nan 4.120 nan 0.000 0.248 210 V C 1.298 177.372 176.094 -0.033 0.000 1.051 210 V CA 2.145 64.424 62.300 -0.036 0.000 1.048 210 V CB -0.183 31.618 31.823 -0.036 0.000 0.666 210 V HN -0.435 7.728 8.190 -0.045 0.000 0.456 211 R N 2.013 122.492 120.500 -0.034 0.000 2.893 211 R HA -0.031 nan 4.340 nan 0.000 0.243 211 R C -0.355 175.930 176.300 -0.023 0.000 1.481 211 R CA 0.092 56.172 56.100 -0.034 0.000 1.250 211 R CB -1.649 28.624 30.300 -0.044 0.000 1.213 211 R HN -0.175 8.075 8.270 -0.034 0.000 0.609 212 G N 0.000 108.787 108.800 -0.022 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 nan 3.960 nan 0.000 0.244 212 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 212 G HN 0.000 8.247 8.290 -0.024 0.029 0.925