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 3icx_1_B DATA FIRST_RESID 135 DATA SEQUENCE KRDLLAIQAV RAMDDIDKTI NLFSERLREW YSIHFPELDK LIEDHEEYAT DATA SEQUENCE IVSRFGDRGF LTIDSLKELG FNEQRINRIL DAAKKSIGAD ISEDDLSAMR DATA SEQUENCE MIANTILDLY NIRRNLNNYL EGVMKEVAPN VTALVGPALG ARLLSIAGSL DATA SEQUENCE DELAKMPAST IQVLXXXXXX XXXXXXXXXX XXXGIIFQYP AIHTSPRWQR DATA SEQUENCE GKIARALAAK LAIAARVDAF SGRFIGDQLN EQLKKRIDEI KEKF 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 135 K HA 0.000 nan 4.320 nan 0.000 0.191 135 K C 0.000 176.610 176.600 0.016 0.000 0.988 135 K CA 0.000 56.294 56.287 0.012 0.000 0.838 135 K CB 0.000 32.508 32.500 0.014 0.000 1.064 136 R N 1.248 121.754 120.500 0.010 0.000 2.148 136 R HA -0.088 4.252 4.340 -0.000 0.000 0.223 136 R C 1.313 177.617 176.300 0.007 0.000 1.088 136 R CA 2.206 58.312 56.100 0.010 0.000 0.985 136 R CB 0.351 30.648 30.300 -0.005 0.000 0.880 136 R HN 0.274 nan 8.270 nan 0.000 0.451 137 D N 0.179 120.582 120.400 0.005 0.000 2.149 137 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 137 D C 1.876 178.186 176.300 0.016 0.000 0.972 137 D CA 0.892 54.895 54.000 0.005 0.000 0.835 137 D CB -0.491 40.312 40.800 0.005 0.000 0.966 137 D HN 0.281 nan 8.370 nan 0.000 0.476 138 L N 0.128 121.364 121.223 0.021 0.000 1.989 138 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 138 L C 2.843 179.737 176.870 0.040 0.000 1.071 138 L CA 1.049 55.905 54.840 0.026 0.000 0.749 138 L CB -0.629 41.444 42.059 0.023 0.000 0.890 138 L HN -0.002 nan 8.230 nan 0.000 0.431 139 L N -0.348 120.908 121.223 0.056 0.000 2.127 139 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 139 L C 2.830 179.781 176.870 0.135 0.000 1.089 139 L CA 1.130 56.030 54.840 0.100 0.000 0.757 139 L CB -0.807 41.333 42.059 0.136 0.000 0.899 139 L HN 0.275 nan 8.230 nan 0.000 0.434 140 A N 0.208 123.074 122.820 0.077 0.000 1.929 140 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 140 A C 2.224 179.843 177.584 0.058 0.000 1.176 140 A CA 1.188 53.257 52.037 0.053 0.000 0.628 140 A CB -0.519 18.473 19.000 -0.014 0.000 0.816 140 A HN 0.314 nan 8.150 nan 0.000 0.444 141 I N -0.385 120.211 120.570 0.043 0.000 2.163 141 I HA -0.300 3.869 4.170 -0.000 0.000 0.243 141 I C 2.729 178.870 176.117 0.040 0.000 1.085 141 I CA 1.280 62.600 61.300 0.034 0.000 1.347 141 I CB -0.257 37.758 38.000 0.025 0.000 1.044 141 I HN 0.306 nan 8.210 nan 0.000 0.408 142 Q N 0.476 120.306 119.800 0.049 0.000 2.084 142 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 142 Q C 2.450 178.480 176.000 0.050 0.000 0.978 142 Q CA 1.869 57.697 55.803 0.042 0.000 0.844 142 Q CB -0.569 28.194 28.738 0.041 0.000 0.898 142 Q HN 0.594 nan 8.270 nan 0.000 0.426 143 A N 0.487 123.363 122.820 0.094 0.000 1.859 143 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 143 A C 2.362 179.988 177.584 0.069 0.000 1.198 143 A CA 1.938 54.043 52.037 0.113 0.000 0.629 143 A CB -1.166 17.983 19.000 0.248 0.000 0.830 143 A HN 0.244 nan 8.150 nan 0.000 0.446 144 V N 0.271 120.220 119.914 0.059 0.000 2.332 144 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 144 V C 2.651 178.757 176.094 0.019 0.000 1.055 144 V CA 2.486 64.807 62.300 0.035 0.000 1.038 144 V CB -0.693 31.147 31.823 0.028 0.000 0.651 144 V HN 0.597 nan 8.190 nan 0.000 0.450 145 R N -0.278 120.233 120.500 0.018 0.000 2.120 145 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 145 R C 2.336 178.634 176.300 -0.003 0.000 1.123 145 R CA 1.357 57.460 56.100 0.005 0.000 0.975 145 R CB -0.558 29.745 30.300 0.006 0.000 0.866 145 R HN 0.600 nan 8.270 nan 0.000 0.446 146 A N 1.035 123.856 122.820 0.002 0.000 1.930 146 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 146 A C 2.150 179.724 177.584 -0.018 0.000 1.175 146 A CA 1.156 53.187 52.037 -0.010 0.000 0.627 146 A CB -0.330 18.665 19.000 -0.008 0.000 0.815 146 A HN 0.172 nan 8.150 nan 0.000 0.443 147 M N -0.638 118.957 119.600 -0.007 0.000 2.117 147 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 147 M C 1.517 177.798 176.300 -0.032 0.000 1.065 147 M CA 1.715 57.005 55.300 -0.016 0.000 1.114 147 M CB -0.554 32.047 32.600 0.003 0.000 1.361 147 M HN 0.280 nan 8.290 nan 0.000 0.408 148 D N 0.669 121.054 120.400 -0.025 0.000 2.117 148 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 148 D C 1.609 177.880 176.300 -0.049 0.000 0.987 148 D CA 1.181 55.162 54.000 -0.032 0.000 0.829 148 D CB -0.306 40.481 40.800 -0.022 0.000 0.961 148 D HN 0.277 nan 8.370 nan 0.000 0.460 149 D N -0.086 120.285 120.400 -0.048 0.000 2.144 149 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 149 D C 2.234 178.480 176.300 -0.090 0.000 0.978 149 D CA 0.394 54.356 54.000 -0.063 0.000 0.833 149 D CB -0.160 40.610 40.800 -0.049 0.000 0.961 149 D HN 0.277 nan 8.370 nan 0.000 0.470 150 I N 1.393 121.913 120.570 -0.083 0.000 2.163 150 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 150 I C 1.980 178.011 176.117 -0.142 0.000 1.085 150 I CA 1.100 62.336 61.300 -0.107 0.000 1.347 150 I CB -0.117 37.828 38.000 -0.092 0.000 1.044 150 I HN -0.126 nan 8.210 nan 0.000 0.408 151 D N 0.888 121.216 120.400 -0.120 0.000 2.084 151 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 151 D C 2.121 178.357 176.300 -0.106 0.000 0.990 151 D CA 1.126 55.058 54.000 -0.112 0.000 0.826 151 D CB -0.328 40.430 40.800 -0.070 0.000 0.971 151 D HN 0.214 nan 8.370 nan 0.000 0.453 152 K N 0.282 120.621 120.400 -0.101 0.000 2.074 152 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 152 K C 2.064 178.556 176.600 -0.181 0.000 1.048 152 K CA 1.333 57.554 56.287 -0.111 0.000 0.926 152 K CB -0.210 32.231 32.500 -0.099 0.000 0.713 152 K HN 0.090 nan 8.250 nan 0.000 0.444 153 T N 1.539 115.949 114.554 -0.240 0.000 2.701 153 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 153 T C 1.958 176.402 174.700 -0.425 0.000 1.040 153 T CA 1.233 63.074 62.100 -0.432 0.000 1.147 153 T CB -0.138 68.481 68.868 -0.414 0.000 0.865 153 T HN 0.172 nan 8.240 nan 0.000 0.426 154 I N 1.630 122.057 120.570 -0.237 0.000 2.145 154 I HA -0.306 3.864 4.170 -0.000 0.000 0.244 154 I C 2.275 178.311 176.117 -0.134 0.000 1.075 154 I CA 1.613 62.834 61.300 -0.132 0.000 1.332 154 I CB -0.519 37.369 38.000 -0.186 0.000 1.033 154 I HN 0.381 nan 8.210 nan 0.000 0.410 155 N N 0.385 119.008 118.700 -0.128 0.000 2.084 155 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 155 N C 1.854 177.271 175.510 -0.155 0.000 1.030 155 N CA 0.890 53.859 53.050 -0.135 0.000 0.849 155 N CB -0.159 38.321 38.487 -0.011 0.000 1.012 155 N HN 0.163 nan 8.380 nan 0.000 0.423 156 L N 0.635 121.753 121.223 -0.175 0.000 2.012 156 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 156 L C 1.681 178.560 176.870 0.014 0.000 1.073 156 L CA 1.658 56.412 54.840 -0.142 0.000 0.748 156 L CB -0.541 41.351 42.059 -0.279 0.000 0.891 156 L HN 0.202 nan 8.230 nan 0.000 0.431 157 F N -1.659 118.265 119.950 -0.043 0.000 2.259 157 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 157 F C 2.442 178.224 175.800 -0.030 0.000 1.088 157 F CA 0.569 58.565 58.000 -0.008 0.000 1.358 157 F CB -0.225 38.779 39.000 0.007 0.000 1.040 157 F HN 0.050 nan 8.300 nan 0.000 0.505 158 S N -0.062 115.649 115.700 0.020 0.000 2.383 158 S HA -0.174 4.295 4.470 -0.000 0.000 0.227 158 S C 1.628 176.160 174.600 -0.114 0.000 1.026 158 S CA 1.071 59.166 58.200 -0.174 0.000 0.981 158 S CB -0.247 62.453 63.200 -0.833 0.000 0.818 158 S HN 0.273 nan 8.310 nan 0.000 0.472 159 E N 1.351 121.501 120.200 -0.082 0.000 2.033 159 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 159 E C 2.177 178.825 176.600 0.081 0.000 1.011 159 E CA 1.244 57.645 56.400 0.002 0.000 0.815 159 E CB -0.230 29.481 29.700 0.017 0.000 0.755 159 E HN 0.159 nan 8.360 nan 0.000 0.451 160 R N 0.618 121.199 120.500 0.136 0.000 2.112 160 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 160 R C 2.243 178.730 176.300 0.312 0.000 1.137 160 R CA 1.504 57.732 56.100 0.213 0.000 0.944 160 R CB -1.028 29.427 30.300 0.260 0.000 0.857 160 R HN 0.296 nan 8.270 nan 0.000 0.435 161 L N 0.301 121.693 121.223 0.282 0.000 2.017 161 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 161 L C 2.327 179.441 176.870 0.407 0.000 1.073 161 L CA 1.982 57.013 54.840 0.318 0.000 0.745 161 L CB -0.440 41.758 42.059 0.232 0.000 0.894 161 L HN 0.313 nan 8.230 nan 0.000 0.432 162 R N -0.385 120.261 120.500 0.245 0.000 2.073 162 R HA -0.212 4.127 4.340 -0.000 0.000 0.234 162 R C 2.169 178.615 176.300 0.243 0.000 1.134 162 R CA 1.655 57.837 56.100 0.137 0.000 0.952 162 R CB -0.211 29.978 30.300 -0.186 0.000 0.850 162 R HN 0.440 nan 8.270 nan 0.000 0.433 163 E N -0.370 119.955 120.200 0.208 0.000 2.077 163 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 163 E C 1.593 178.381 176.600 0.313 0.000 0.989 163 E CA 0.963 57.483 56.400 0.201 0.000 0.800 163 E CB -0.054 29.726 29.700 0.134 0.000 0.746 163 E HN 0.323 nan 8.360 nan 0.000 0.452 164 W N 0.508 121.901 121.300 0.156 0.000 2.381 164 W HA -0.235 4.425 4.660 0.000 0.000 0.323 164 W C 2.045 178.694 176.519 0.216 0.000 1.194 164 W CA 1.393 58.831 57.345 0.156 0.000 1.296 164 W CB -1.390 28.153 29.460 0.138 0.000 1.175 164 W HN 0.153 nan 8.180 nan 0.000 0.465 165 Y N 1.656 122.153 120.300 0.329 0.000 2.298 165 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 165 Y C 2.612 178.701 175.900 0.314 0.000 1.164 165 Y CA 2.377 60.600 58.100 0.205 0.000 1.229 165 Y CB -0.663 37.886 38.460 0.148 0.000 0.977 165 Y HN -0.160 nan 8.280 nan 0.000 0.538 166 S N 0.089 115.993 115.700 0.341 0.000 2.447 166 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 166 S C 1.906 176.594 174.600 0.146 0.000 1.006 166 S CA 1.293 59.626 58.200 0.222 0.000 0.957 166 S CB -0.446 62.885 63.200 0.218 0.000 0.773 166 S HN 0.529 nan 8.310 nan 0.000 0.507 167 I N 0.415 121.091 120.570 0.176 0.000 2.454 167 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 167 I C 2.263 178.445 176.117 0.107 0.000 1.156 167 I CA 1.458 62.843 61.300 0.142 0.000 1.433 167 I CB -0.288 37.817 38.000 0.176 0.000 1.082 167 I HN 0.369 nan 8.210 nan 0.000 0.432 168 H N 0.069 119.110 119.070 -0.048 0.000 2.388 168 H HA 0.114 4.670 4.556 -0.000 0.000 0.304 168 H C 0.521 175.793 175.328 -0.094 0.000 1.049 168 H CA 0.697 56.669 56.048 -0.127 0.000 1.371 168 H CB 0.461 30.067 29.762 -0.260 0.000 1.436 168 H HN 0.177 nan 8.280 nan 0.000 0.544 169 F N 1.592 121.313 119.950 -0.381 0.000 2.564 169 F HA 0.288 4.815 4.527 -0.000 0.000 0.361 169 F C -2.296 173.474 175.800 -0.049 0.000 1.161 169 F CA -2.799 55.034 58.000 -0.277 0.000 1.198 169 F CB 1.525 40.376 39.000 -0.248 0.000 1.424 169 F HN 0.121 nan 8.300 nan 0.000 0.517 170 P HA -0.117 nan 4.420 nan 0.000 0.221 170 P C 0.767 178.104 177.300 0.062 0.000 1.150 170 P CA 1.254 64.428 63.100 0.124 0.000 0.800 170 P CB 0.342 32.103 31.700 0.102 0.000 0.787 171 E N -0.789 119.453 120.200 0.070 0.000 2.158 171 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 171 E C 1.788 178.236 176.600 -0.253 0.000 0.982 171 E CA 0.362 56.750 56.400 -0.020 0.000 0.823 171 E CB -1.065 28.733 29.700 0.165 0.000 0.766 171 E HN 0.064 nan 8.360 nan 0.000 0.468 172 L N 1.456 122.213 121.223 -0.776 0.000 2.081 172 L HA -0.245 4.094 4.340 -0.000 0.000 0.212 172 L C 1.775 178.647 176.870 0.004 0.000 1.080 172 L CA 1.897 56.386 54.840 -0.585 0.000 0.754 172 L CB -0.508 41.041 42.059 -0.851 0.000 0.893 172 L HN 0.103 nan 8.230 nan 0.000 0.433 173 D N -0.199 120.267 120.400 0.109 0.000 2.160 173 D HA -0.287 4.353 4.640 -0.000 0.000 0.189 173 D C 2.010 178.289 176.300 -0.034 0.000 1.003 173 D CA 1.928 55.944 54.000 0.027 0.000 0.846 173 D CB -0.054 40.748 40.800 0.002 0.000 0.949 173 D HN 0.342 nan 8.370 nan 0.000 0.446 174 K N -1.044 119.339 120.400 -0.028 0.000 2.459 174 K HA 0.034 4.354 4.320 -0.000 0.000 0.193 174 K C 1.478 178.056 176.600 -0.036 0.000 1.030 174 K CA -0.129 56.140 56.287 -0.031 0.000 1.026 174 K CB 0.246 32.735 32.500 -0.020 0.000 0.809 174 K HN 0.143 nan 8.250 nan 0.000 0.504 175 L N 0.330 121.527 121.223 -0.044 0.000 2.341 175 L HA 0.104 4.443 4.340 -0.000 0.000 0.214 175 L C 0.067 176.895 176.870 -0.071 0.000 1.115 175 L CA 1.101 55.901 54.840 -0.066 0.000 0.820 175 L CB 0.256 42.259 42.059 -0.094 0.000 0.944 175 L HN -0.004 nan 8.230 nan 0.000 0.452 176 I N -1.560 119.000 120.570 -0.017 0.000 2.468 176 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 176 I C 0.918 177.038 176.117 0.004 0.000 1.038 176 I CA -0.006 61.301 61.300 0.013 0.000 1.083 176 I CB 1.836 39.909 38.000 0.122 0.000 1.223 176 I HN -0.089 nan 8.210 nan 0.000 0.443 177 E N 1.831 122.015 120.200 -0.028 0.000 2.112 177 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 177 E C 0.205 176.731 176.600 -0.123 0.000 0.979 177 E CA 0.727 57.083 56.400 -0.073 0.000 0.814 177 E CB 0.120 29.780 29.700 -0.067 0.000 0.762 177 E HN 0.580 nan 8.360 nan 0.000 0.460 178 D N -0.705 119.668 120.400 -0.045 0.000 2.383 178 D HA 0.003 4.643 4.640 -0.000 0.000 0.252 178 D C 0.342 176.676 176.300 0.057 0.000 1.166 178 D CA 0.357 54.335 54.000 -0.036 0.000 0.879 178 D CB 0.600 41.418 40.800 0.030 0.000 1.164 178 D HN 0.162 nan 8.370 nan 0.000 0.462 179 H N 2.034 121.182 119.070 0.130 0.000 2.389 179 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 179 H C 1.527 176.950 175.328 0.159 0.000 1.081 179 H CA 0.880 57.033 56.048 0.175 0.000 1.345 179 H CB 0.404 30.307 29.762 0.235 0.000 1.393 179 H HN 0.580 nan 8.280 nan 0.000 0.520 180 E N 0.986 121.236 120.200 0.083 0.000 2.118 180 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 180 E C 1.766 178.324 176.600 -0.069 0.000 0.992 180 E CA 1.163 57.392 56.400 -0.285 0.000 0.804 180 E CB 0.158 29.320 29.700 -0.897 0.000 0.741 180 E HN 0.553 nan 8.360 nan 0.000 0.458 181 E N -0.558 119.668 120.200 0.043 0.000 2.028 181 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 181 E C 1.855 178.568 176.600 0.188 0.000 0.988 181 E CA 1.103 57.590 56.400 0.145 0.000 0.799 181 E CB -0.240 29.634 29.700 0.290 0.000 0.755 181 E HN 0.285 nan 8.360 nan 0.000 0.447 182 Y N 1.068 121.422 120.300 0.091 0.000 2.069 182 Y HA -0.343 4.206 4.550 -0.000 0.000 0.278 182 Y C 2.190 178.080 175.900 -0.017 0.000 1.175 182 Y CA 1.863 59.995 58.100 0.053 0.000 1.134 182 Y CB -0.487 38.024 38.460 0.086 0.000 0.965 182 Y HN 0.057 nan 8.280 nan 0.000 0.498 183 A N -1.092 121.818 122.820 0.149 0.000 1.908 183 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 183 A C 2.239 179.773 177.584 -0.083 0.000 1.181 183 A CA 2.362 54.410 52.037 0.018 0.000 0.627 183 A CB -1.364 17.690 19.000 0.090 0.000 0.818 183 A HN 0.517 nan 8.150 nan 0.000 0.445 184 T N 0.242 114.769 114.554 -0.046 0.000 2.759 184 T HA -0.122 4.227 4.350 -0.000 0.000 0.269 184 T C 1.768 176.426 174.700 -0.070 0.000 1.042 184 T CA 1.578 63.635 62.100 -0.073 0.000 1.140 184 T CB -0.402 68.438 68.868 -0.047 0.000 0.864 184 T HN 0.442 nan 8.240 nan 0.000 0.455 185 I N 0.596 121.161 120.570 -0.008 0.000 2.110 185 I HA -0.138 4.031 4.170 -0.000 0.000 0.236 185 I C 2.468 178.520 176.117 -0.108 0.000 1.068 185 I CA 0.908 62.267 61.300 0.098 0.000 1.333 185 I CB -0.474 37.558 38.000 0.054 0.000 1.054 185 I HN 0.043 nan 8.210 nan 0.000 0.402 186 V N 0.148 119.801 119.914 -0.434 0.000 2.439 186 V HA -0.337 3.783 4.120 -0.000 0.000 0.253 186 V C 2.516 178.413 176.094 -0.328 0.000 1.074 186 V CA 2.276 64.210 62.300 -0.609 0.000 1.076 186 V CB -0.810 30.511 31.823 -0.836 0.000 0.664 186 V HN 0.493 nan 8.190 nan 0.000 0.461 187 S N -0.577 114.967 115.700 -0.259 0.000 2.325 187 S HA -0.105 4.365 4.470 -0.000 0.000 0.214 187 S C 2.191 176.632 174.600 -0.266 0.000 1.031 187 S CA 0.973 59.035 58.200 -0.229 0.000 0.972 187 S CB -0.174 62.914 63.200 -0.187 0.000 0.908 187 S HN 0.470 nan 8.310 nan 0.000 0.453 188 R N -1.078 119.198 120.500 -0.374 0.000 2.153 188 R HA 0.106 4.446 4.340 -0.000 0.000 0.218 188 R C 1.663 177.541 176.300 -0.704 0.000 1.072 188 R CA 1.111 56.842 56.100 -0.614 0.000 0.990 188 R CB -0.127 29.630 30.300 -0.904 0.000 0.889 188 R HN 0.502 nan 8.270 nan 0.000 0.452 189 F N -1.756 118.155 119.950 -0.066 0.000 2.480 189 F HA 0.241 4.767 4.527 -0.000 0.000 0.280 189 F C 1.851 177.599 175.800 -0.086 0.000 1.002 189 F CA 0.456 58.443 58.000 -0.023 0.000 1.325 189 F CB -0.059 38.973 39.000 0.053 0.000 1.134 189 F HN 0.177 nan 8.300 nan 0.000 0.646 190 G N 0.196 109.044 108.800 0.081 0.000 3.675 190 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.275 190 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.275 190 G C -0.408 174.555 174.900 0.105 0.000 1.648 190 G CA 0.035 45.117 45.100 -0.030 0.000 1.093 190 G HN 0.306 nan 8.290 nan 0.000 0.617 191 D N 2.361 122.744 120.400 -0.028 0.000 2.348 191 D HA 0.334 4.974 4.640 -0.000 0.000 0.253 191 D C 2.086 178.612 176.300 0.375 0.000 1.161 191 D CA 0.215 54.286 54.000 0.118 0.000 0.876 191 D CB 0.817 41.651 40.800 0.056 0.000 1.160 191 D HN 0.671 nan 8.370 nan 0.000 0.459 192 R N 2.593 123.380 120.500 0.478 0.000 2.174 192 R HA -0.177 4.163 4.340 -0.000 0.000 0.253 192 R C 1.636 177.974 176.300 0.064 0.000 1.165 192 R CA 1.588 57.747 56.100 0.099 0.000 0.984 192 R CB -0.813 29.172 30.300 -0.526 0.000 0.873 192 R HN 0.397 nan 8.270 nan 0.000 0.456 193 G N -0.400 108.498 108.800 0.164 0.000 2.744 193 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.211 193 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.211 193 G C 0.534 175.477 174.900 0.070 0.000 1.143 193 G CA -0.143 45.008 45.100 0.085 0.000 0.788 193 G HN 0.291 nan 8.290 nan 0.000 0.534 194 F N 0.492 120.463 119.950 0.035 0.000 2.727 194 F HA 0.421 4.948 4.527 -0.000 0.000 0.302 194 F C 1.179 176.986 175.800 0.011 0.000 1.097 194 F CA -0.757 57.274 58.000 0.050 0.000 1.330 194 F CB 0.106 39.169 39.000 0.106 0.000 1.084 194 F HN -0.097 nan 8.300 nan 0.000 0.578 195 L N 0.361 121.648 121.223 0.106 0.000 2.452 195 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 195 L C 0.173 176.979 176.870 -0.107 0.000 1.188 195 L CA 0.194 54.982 54.840 -0.086 0.000 0.821 195 L CB 0.532 42.569 42.059 -0.036 0.000 1.102 195 L HN -0.017 nan 8.230 nan 0.000 0.470 196 T N 0.456 114.900 114.554 -0.184 0.000 2.889 196 T HA 0.353 4.703 4.350 -0.000 0.000 0.315 196 T C 1.156 175.800 174.700 -0.093 0.000 1.291 196 T CA -0.746 61.289 62.100 -0.107 0.000 1.028 196 T CB 1.792 70.615 68.868 -0.076 0.000 1.235 196 T HN 0.363 nan 8.240 nan 0.000 0.491 197 I N 0.873 121.416 120.570 -0.046 0.000 2.087 197 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 197 I C 1.979 178.085 176.117 -0.019 0.000 1.054 197 I CA 2.047 63.334 61.300 -0.021 0.000 1.311 197 I CB -0.449 37.546 38.000 -0.009 0.000 1.024 197 I HN 0.742 nan 8.210 nan 0.000 0.402 198 D N 0.649 121.038 120.400 -0.018 0.000 2.087 198 D HA -0.162 4.478 4.640 -0.000 0.000 0.192 198 D C 2.206 178.504 176.300 -0.004 0.000 0.993 198 D CA 1.642 55.641 54.000 -0.002 0.000 0.828 198 D CB -0.401 40.404 40.800 0.009 0.000 0.968 198 D HN 0.180 nan 8.370 nan 0.000 0.448 199 S N 0.144 115.823 115.700 -0.035 0.000 2.387 199 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 199 S C 1.973 176.500 174.600 -0.123 0.000 1.035 199 S CA 0.797 58.960 58.200 -0.060 0.000 1.014 199 S CB -0.338 62.672 63.200 -0.316 0.000 0.836 199 S HN 0.236 nan 8.310 nan 0.000 0.466 200 L N 0.734 121.867 121.223 -0.149 0.000 2.209 200 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 200 L C 2.264 179.141 176.870 0.011 0.000 1.094 200 L CA 0.779 55.596 54.840 -0.038 0.000 0.790 200 L CB -0.301 41.797 42.059 0.066 0.000 0.932 200 L HN 0.209 nan 8.230 nan 0.000 0.447 201 K N 0.273 120.681 120.400 0.013 0.000 2.280 201 K HA -0.210 4.110 4.320 -0.000 0.000 0.202 201 K C 1.520 178.109 176.600 -0.018 0.000 1.047 201 K CA 0.898 57.191 56.287 0.010 0.000 0.942 201 K CB -0.046 32.464 32.500 0.016 0.000 0.739 201 K HN 0.308 nan 8.250 nan 0.000 0.457 202 E N 0.679 120.877 120.200 -0.004 0.000 2.526 202 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 202 E C 0.814 177.386 176.600 -0.048 0.000 1.091 202 E CA 0.189 56.593 56.400 0.008 0.000 0.880 202 E CB 0.185 29.937 29.700 0.087 0.000 0.873 202 E HN 0.234 nan 8.360 nan 0.000 0.527 203 L N -1.685 119.442 121.223 -0.160 0.000 3.259 203 L HA 0.297 4.637 4.340 -0.000 0.000 0.292 203 L C 1.061 177.659 176.870 -0.454 0.000 1.219 203 L CA 0.230 54.858 54.840 -0.354 0.000 1.035 203 L CB 1.066 42.770 42.059 -0.591 0.000 1.424 203 L HN 0.233 nan 8.230 nan 0.000 0.603 204 G N 0.515 109.173 108.800 -0.237 0.000 2.148 204 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 204 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 204 G C 0.205 175.107 174.900 0.004 0.000 0.981 204 G CA -0.214 44.818 45.100 -0.112 0.000 0.670 204 G HN 0.264 nan 8.290 nan 0.000 0.528 205 F N 2.370 122.329 119.950 0.015 0.000 2.495 205 F HA 0.199 4.726 4.527 -0.000 0.000 0.365 205 F C 1.492 177.296 175.800 0.007 0.000 1.090 205 F CA -0.556 57.451 58.000 0.011 0.000 1.235 205 F CB 0.494 39.501 39.000 0.011 0.000 1.119 205 F HN 0.313 nan 8.300 nan 0.000 0.562 206 N N 2.506 121.330 118.700 0.206 0.000 2.467 206 N HA 0.002 4.742 4.740 -0.000 0.000 0.262 206 N C 0.294 175.853 175.510 0.080 0.000 1.234 206 N CA -0.491 52.623 53.050 0.107 0.000 0.952 206 N CB 1.045 39.575 38.487 0.072 0.000 1.158 206 N HN 0.570 nan 8.380 nan 0.000 0.463 207 E N 0.692 120.924 120.200 0.053 0.000 2.118 207 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 207 E C 1.907 178.521 176.600 0.023 0.000 0.992 207 E CA 1.810 58.233 56.400 0.037 0.000 0.804 207 E CB -0.140 29.576 29.700 0.027 0.000 0.741 207 E HN 0.673 nan 8.360 nan 0.000 0.458 208 Q N -0.201 119.610 119.800 0.018 0.000 2.135 208 Q HA -0.143 4.196 4.340 -0.000 0.000 0.204 208 Q C 2.233 178.229 176.000 -0.006 0.000 0.981 208 Q CA 1.265 57.071 55.803 0.006 0.000 0.856 208 Q CB -0.138 28.603 28.738 0.005 0.000 0.902 208 Q HN 0.109 nan 8.270 nan 0.000 0.425 209 R N 0.343 120.836 120.500 -0.013 0.000 2.140 209 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 209 R C 2.192 178.458 176.300 -0.056 0.000 1.059 209 R CA 0.325 56.388 56.100 -0.060 0.000 1.000 209 R CB 0.079 30.303 30.300 -0.126 0.000 0.910 209 R HN 0.273 nan 8.270 nan 0.000 0.455 210 I N 1.702 122.273 120.570 0.001 0.000 2.248 210 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 210 I C 1.278 177.403 176.117 0.013 0.000 1.107 210 I CA 1.410 62.727 61.300 0.028 0.000 1.373 210 I CB -0.330 37.708 38.000 0.063 0.000 1.055 210 I HN 0.207 nan 8.210 nan 0.000 0.418 211 N N 0.550 119.255 118.700 0.008 0.000 2.216 211 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 211 N C 1.860 177.376 175.510 0.011 0.000 1.017 211 N CA 0.879 53.933 53.050 0.008 0.000 0.861 211 N CB -0.252 38.239 38.487 0.006 0.000 0.986 211 N HN 0.218 nan 8.380 nan 0.000 0.428 212 R N 0.536 121.037 120.500 0.002 0.000 2.080 212 R HA -0.033 4.307 4.340 -0.000 0.000 0.236 212 R C 2.100 178.425 176.300 0.042 0.000 1.137 212 R CA 1.084 57.190 56.100 0.010 0.000 0.943 212 R CB -0.572 29.722 30.300 -0.011 0.000 0.846 212 R HN 0.269 nan 8.270 nan 0.000 0.431 213 I N 0.853 121.444 120.570 0.035 0.000 2.099 213 I HA -0.337 3.833 4.170 -0.000 0.000 0.239 213 I C 2.420 178.634 176.117 0.160 0.000 1.066 213 I CA 1.430 62.797 61.300 0.112 0.000 1.324 213 I CB -0.297 37.736 38.000 0.057 0.000 1.037 213 I HN 0.188 nan 8.210 nan 0.000 0.401 214 L N 0.036 121.304 121.223 0.075 0.000 2.191 214 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 214 L C 2.194 179.073 176.870 0.015 0.000 1.103 214 L CA 1.100 55.962 54.840 0.036 0.000 0.769 214 L CB -0.423 41.641 42.059 0.009 0.000 0.908 214 L HN 0.335 nan 8.230 nan 0.000 0.438 215 D N -0.222 120.196 120.400 0.029 0.000 2.120 215 D HA -0.081 4.558 4.640 -0.000 0.000 0.202 215 D C 2.114 178.429 176.300 0.025 0.000 0.972 215 D CA 1.224 55.234 54.000 0.016 0.000 0.837 215 D CB 0.279 41.090 40.800 0.019 0.000 0.989 215 D HN 0.243 nan 8.370 nan 0.000 0.469 216 A N 0.597 123.469 122.820 0.086 0.000 2.178 216 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 216 A C 2.149 179.767 177.584 0.057 0.000 1.157 216 A CA 1.750 53.877 52.037 0.149 0.000 0.689 216 A CB -0.365 18.799 19.000 0.273 0.000 0.787 216 A HN 0.281 nan 8.150 nan 0.000 0.465 217 A N -0.007 122.773 122.820 -0.066 0.000 1.874 217 A HA -0.056 4.263 4.320 -0.000 0.000 0.214 217 A C 2.124 179.553 177.584 -0.257 0.000 1.189 217 A CA 1.617 53.433 52.037 -0.369 0.000 0.615 217 A CB -0.361 18.505 19.000 -0.224 0.000 0.830 217 A HN 0.489 nan 8.150 nan 0.000 0.443 218 K N -0.013 120.310 120.400 -0.129 0.000 1.984 218 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 218 K C 1.776 178.323 176.600 -0.089 0.000 1.046 218 K CA 1.694 57.922 56.287 -0.098 0.000 0.934 218 K CB -0.241 32.223 32.500 -0.060 0.000 0.717 218 K HN 0.301 nan 8.250 nan 0.000 0.438 219 K N 1.554 121.919 120.400 -0.059 0.000 2.611 219 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 219 K C -0.069 176.505 176.600 -0.043 0.000 1.026 219 K CA -0.131 56.133 56.287 -0.038 0.000 1.063 219 K CB -0.005 32.488 32.500 -0.011 0.000 0.839 219 K HN 0.042 nan 8.250 nan 0.000 0.505 220 S N 0.742 116.387 115.700 -0.091 0.000 2.525 220 S HA 0.028 4.498 4.470 -0.000 0.000 0.285 220 S C 1.206 175.764 174.600 -0.070 0.000 1.283 220 S CA -0.324 57.818 58.200 -0.097 0.000 1.072 220 S CB 0.284 63.318 63.200 -0.276 0.000 0.867 220 S HN 0.250 nan 8.310 nan 0.000 0.492 221 I N 4.387 124.948 120.570 -0.016 0.000 2.830 221 I HA 0.053 4.223 4.170 -0.000 0.000 0.263 221 I C 1.745 177.847 176.117 -0.024 0.000 1.230 221 I CA 0.257 61.552 61.300 -0.008 0.000 1.480 221 I CB -0.690 37.322 38.000 0.020 0.000 1.095 221 I HN 0.693 nan 8.210 nan 0.000 0.455 222 G N 0.507 109.276 108.800 -0.052 0.000 2.653 222 G HA2 0.487 4.447 3.960 -0.000 0.000 0.265 222 G HA3 0.487 4.447 3.960 -0.000 0.000 0.265 222 G C -0.041 174.802 174.900 -0.096 0.000 1.237 222 G CA 0.024 45.080 45.100 -0.074 0.000 0.946 222 G HN 0.311 nan 8.290 nan 0.000 0.522 223 A N -0.655 122.132 122.820 -0.054 0.000 2.240 223 A HA 0.601 4.921 4.320 -0.000 0.000 0.292 223 A C -0.194 177.407 177.584 0.028 0.000 1.121 223 A CA -0.493 51.543 52.037 -0.001 0.000 0.851 223 A CB 0.567 19.596 19.000 0.049 0.000 1.167 223 A HN 0.545 nan 8.150 nan 0.000 0.503 224 D N -0.284 120.159 120.400 0.072 0.000 2.229 224 D HA 0.594 5.234 4.640 -0.000 0.000 0.249 224 D C -0.857 175.529 176.300 0.143 0.000 1.027 224 D CA 0.288 54.361 54.000 0.122 0.000 0.923 224 D CB 1.567 42.410 40.800 0.071 0.000 1.174 224 D HN 0.349 nan 8.370 nan 0.000 0.443 225 I N 0.911 121.566 120.570 0.141 0.000 2.582 225 I HA 0.108 4.277 4.170 -0.000 0.000 0.292 225 I C 0.193 176.322 176.117 0.021 0.000 1.066 225 I CA -0.598 60.739 61.300 0.063 0.000 1.053 225 I CB 1.883 39.855 38.000 -0.046 0.000 1.241 225 I HN 0.340 nan 8.210 nan 0.000 0.421 226 S N 4.234 119.944 115.700 0.018 0.000 2.603 226 S HA 0.167 4.637 4.470 -0.000 0.000 0.268 226 S C 0.854 175.436 174.600 -0.029 0.000 1.317 226 S CA -0.322 57.881 58.200 0.006 0.000 1.012 226 S CB 1.571 64.781 63.200 0.018 0.000 0.926 226 S HN 0.779 nan 8.310 nan 0.000 0.539 227 E N 0.578 120.756 120.200 -0.036 0.000 2.265 227 E HA -0.178 4.171 4.350 -0.000 0.000 0.196 227 E C 0.613 177.175 176.600 -0.062 0.000 0.996 227 E CA 1.299 57.658 56.400 -0.069 0.000 0.832 227 E CB -0.187 29.477 29.700 -0.060 0.000 0.756 227 E HN 0.789 nan 8.360 nan 0.000 0.491 228 D N 0.546 120.928 120.400 -0.031 0.000 2.149 228 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 228 D C 1.378 177.670 176.300 -0.013 0.000 0.972 228 D CA 1.091 55.080 54.000 -0.018 0.000 0.835 228 D CB -0.039 40.764 40.800 0.006 0.000 0.966 228 D HN 0.168 nan 8.370 nan 0.000 0.476 229 D N 0.372 120.770 120.400 -0.004 0.000 2.097 229 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 229 D C 2.248 178.487 176.300 -0.102 0.000 0.989 229 D CA 0.401 54.409 54.000 0.013 0.000 0.827 229 D CB -0.381 40.444 40.800 0.043 0.000 0.966 229 D HN 0.199 nan 8.370 nan 0.000 0.456 230 L N 1.196 122.338 121.223 -0.135 0.000 1.989 230 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 230 L C 2.588 179.332 176.870 -0.210 0.000 1.071 230 L CA 1.889 56.614 54.840 -0.192 0.000 0.749 230 L CB -0.615 41.328 42.059 -0.194 0.000 0.890 230 L HN 0.145 nan 8.230 nan 0.000 0.431 231 S N -0.578 115.027 115.700 -0.158 0.000 2.423 231 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 231 S C 2.003 176.510 174.600 -0.155 0.000 1.014 231 S CA 0.771 58.883 58.200 -0.147 0.000 0.965 231 S CB -0.204 62.934 63.200 -0.103 0.000 0.785 231 S HN 0.385 nan 8.310 nan 0.000 0.495 232 A N 2.032 124.763 122.820 -0.148 0.000 1.897 232 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 232 A C 2.307 179.632 177.584 -0.432 0.000 1.181 232 A CA 1.321 53.279 52.037 -0.132 0.000 0.620 232 A CB -0.712 18.326 19.000 0.064 0.000 0.821 232 A HN 0.544 nan 8.150 nan 0.000 0.443 233 M N -1.011 118.136 119.600 -0.756 0.000 2.080 233 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 233 M C 2.307 178.278 176.300 -0.548 0.000 1.068 233 M CA 1.758 56.400 55.300 -1.096 0.000 1.109 233 M CB -0.307 31.768 32.600 -0.876 0.000 1.342 233 M HN 0.282 nan 8.290 nan 0.000 0.405 234 R N -0.126 120.154 120.500 -0.366 0.000 2.152 234 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 234 R C 2.155 178.335 176.300 -0.201 0.000 1.117 234 R CA 1.198 57.144 56.100 -0.256 0.000 0.981 234 R CB -0.253 29.919 30.300 -0.214 0.000 0.870 234 R HN 0.431 nan 8.270 nan 0.000 0.451 235 M N -0.184 119.300 119.600 -0.192 0.000 2.108 235 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 235 M C 2.153 178.357 176.300 -0.161 0.000 1.066 235 M CA 1.819 57.035 55.300 -0.141 0.000 1.107 235 M CB -0.479 32.060 32.600 -0.101 0.000 1.356 235 M HN 0.158 nan 8.290 nan 0.000 0.406 236 I N 0.362 120.817 120.570 -0.192 0.000 2.202 236 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 236 I C 2.829 178.863 176.117 -0.138 0.000 1.091 236 I CA 1.030 62.203 61.300 -0.213 0.000 1.368 236 I CB -0.518 37.400 38.000 -0.136 0.000 1.058 236 I HN 0.246 nan 8.210 nan 0.000 0.410 237 A N 1.185 123.926 122.820 -0.131 0.000 1.873 237 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 237 A C 2.055 179.609 177.584 -0.050 0.000 1.193 237 A CA 2.152 54.138 52.037 -0.085 0.000 0.629 237 A CB -0.786 18.119 19.000 -0.158 0.000 0.826 237 A HN 0.445 nan 8.150 nan 0.000 0.447 238 N N -0.509 118.143 118.700 -0.081 0.000 2.244 238 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 238 N C 1.713 177.215 175.510 -0.013 0.000 1.016 238 N CA 1.707 54.725 53.050 -0.053 0.000 0.866 238 N CB -0.701 37.742 38.487 -0.075 0.000 0.980 238 N HN 0.523 nan 8.380 nan 0.000 0.430 239 T N 2.191 116.726 114.554 -0.031 0.000 2.684 239 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 239 T C 2.137 176.901 174.700 0.106 0.000 1.036 239 T CA 0.843 62.948 62.100 0.008 0.000 1.148 239 T CB -0.218 68.594 68.868 -0.093 0.000 0.863 239 T HN 0.196 nan 8.240 nan 0.000 0.436 240 I N 0.735 121.385 120.570 0.133 0.000 2.208 240 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 240 I C 2.351 178.632 176.117 0.275 0.000 1.097 240 I CA 1.217 62.654 61.300 0.227 0.000 1.363 240 I CB -0.480 37.663 38.000 0.239 0.000 1.051 240 I HN 0.204 nan 8.210 nan 0.000 0.413 241 L N 0.175 121.505 121.223 0.179 0.000 2.046 241 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 241 L C 2.222 179.184 176.870 0.153 0.000 1.077 241 L CA 1.341 56.275 54.840 0.156 0.000 0.747 241 L CB -0.747 41.337 42.059 0.041 0.000 0.896 241 L HN 0.293 nan 8.230 nan 0.000 0.432 242 D N 0.229 120.690 120.400 0.101 0.000 2.117 242 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 242 D C 2.368 178.721 176.300 0.088 0.000 0.987 242 D CA 1.165 55.210 54.000 0.075 0.000 0.829 242 D CB -0.189 40.639 40.800 0.048 0.000 0.961 242 D HN 0.241 nan 8.370 nan 0.000 0.460 243 L N -0.363 120.918 121.223 0.097 0.000 2.079 243 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 243 L C 2.383 179.255 176.870 0.003 0.000 1.081 243 L CA 1.005 55.868 54.840 0.038 0.000 0.752 243 L CB -0.464 41.604 42.059 0.016 0.000 0.896 243 L HN 0.072 nan 8.230 nan 0.000 0.433 244 Y N 0.050 120.378 120.300 0.046 0.000 2.224 244 Y HA -0.243 4.307 4.550 -0.000 0.000 0.289 244 Y C 2.517 178.435 175.900 0.030 0.000 1.146 244 Y CA 1.500 59.624 58.100 0.041 0.000 1.182 244 Y CB -0.176 38.310 38.460 0.044 0.000 0.983 244 Y HN 0.240 nan 8.280 nan 0.000 0.524 245 N N 0.020 118.823 118.700 0.172 0.000 2.188 245 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 245 N C 1.740 177.288 175.510 0.064 0.000 1.018 245 N CA 1.207 54.317 53.050 0.100 0.000 0.858 245 N CB -0.378 38.150 38.487 0.069 0.000 0.989 245 N HN 0.306 nan 8.380 nan 0.000 0.426 246 I N 0.406 121.004 120.570 0.047 0.000 2.286 246 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 246 I C 2.524 178.652 176.117 0.018 0.000 1.115 246 I CA 0.826 62.139 61.300 0.021 0.000 1.392 246 I CB -0.074 37.931 38.000 0.009 0.000 1.065 246 I HN 0.122 nan 8.210 nan 0.000 0.418 247 R N 0.723 121.231 120.500 0.013 0.000 2.070 247 R HA -0.156 4.184 4.340 -0.000 0.000 0.233 247 R C 2.505 178.830 176.300 0.041 0.000 1.137 247 R CA 1.573 57.678 56.100 0.009 0.000 0.945 247 R CB -0.145 30.139 30.300 -0.027 0.000 0.845 247 R HN 0.303 nan 8.270 nan 0.000 0.430 248 R N 0.027 120.565 120.500 0.063 0.000 2.083 248 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 248 R C 2.064 178.400 176.300 0.059 0.000 1.137 248 R CA 1.701 57.841 56.100 0.066 0.000 0.951 248 R CB -0.362 29.983 30.300 0.074 0.000 0.851 248 R HN 0.253 nan 8.270 nan 0.000 0.434 249 N N 0.722 119.454 118.700 0.054 0.000 2.084 249 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 249 N C 1.821 177.379 175.510 0.080 0.000 1.030 249 N CA 1.123 54.206 53.050 0.055 0.000 0.849 249 N CB -0.272 38.236 38.487 0.034 0.000 1.012 249 N HN 0.161 nan 8.380 nan 0.000 0.423 250 L N 0.747 122.010 121.223 0.068 0.000 2.131 250 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 250 L C 2.126 179.079 176.870 0.138 0.000 1.092 250 L CA 0.777 55.679 54.840 0.104 0.000 0.759 250 L CB -0.450 41.643 42.059 0.058 0.000 0.903 250 L HN 0.325 nan 8.230 nan 0.000 0.435 251 N N 0.407 119.160 118.700 0.088 0.000 2.166 251 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 251 N C 1.444 176.995 175.510 0.068 0.000 1.019 251 N CA 1.248 54.340 53.050 0.071 0.000 0.856 251 N CB 0.064 38.583 38.487 0.054 0.000 0.993 251 N HN 0.442 nan 8.380 nan 0.000 0.426 252 N N 0.230 118.977 118.700 0.078 0.000 2.188 252 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 252 N C 1.679 177.237 175.510 0.079 0.000 1.018 252 N CA 0.667 53.756 53.050 0.065 0.000 0.858 252 N CB -0.700 37.825 38.487 0.063 0.000 0.989 252 N HN 0.429 nan 8.380 nan 0.000 0.426 253 Y N 2.010 122.313 120.300 0.005 0.000 2.165 253 Y HA -0.116 4.434 4.550 -0.000 0.000 0.286 253 Y C 2.384 178.286 175.900 0.003 0.000 1.155 253 Y CA 1.166 59.267 58.100 0.003 0.000 1.164 253 Y CB -0.284 38.178 38.460 0.002 0.000 0.978 253 Y HN -0.025 nan 8.280 nan 0.000 0.513 254 L N 0.658 121.877 121.223 -0.007 0.000 2.083 254 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 254 L C 2.296 179.094 176.870 -0.120 0.000 1.083 254 L CA 2.283 57.076 54.840 -0.078 0.000 0.752 254 L CB -0.729 41.347 42.059 0.027 0.000 0.899 254 L HN 0.482 nan 8.230 nan 0.000 0.433 255 E N -0.627 119.527 120.200 -0.076 0.000 2.046 255 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 255 E C 2.019 178.561 176.600 -0.097 0.000 0.982 255 E CA 1.036 57.399 56.400 -0.061 0.000 0.800 255 E CB -0.118 29.567 29.700 -0.025 0.000 0.756 255 E HN 0.520 nan 8.360 nan 0.000 0.449 256 G N 0.872 109.598 108.800 -0.123 0.000 2.476 256 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 256 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 256 G C 1.652 176.444 174.900 -0.180 0.000 1.164 256 G CA 1.228 46.246 45.100 -0.135 0.000 0.768 256 G HN 0.234 nan 8.290 nan 0.000 0.560 257 V N 0.437 120.172 119.914 -0.298 0.000 2.270 257 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 257 V C 2.681 178.680 176.094 -0.157 0.000 1.043 257 V CA 2.136 64.267 62.300 -0.282 0.000 1.014 257 V CB -0.455 31.101 31.823 -0.445 0.000 0.645 257 V HN 0.348 nan 8.190 nan 0.000 0.447 258 M N 0.043 119.564 119.600 -0.132 0.000 2.149 258 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 258 M C 1.994 178.267 176.300 -0.046 0.000 1.064 258 M CA 1.789 57.049 55.300 -0.068 0.000 1.102 258 M CB -0.595 31.978 32.600 -0.045 0.000 1.369 258 M HN 0.147 nan 8.290 nan 0.000 0.408 259 K N -0.824 119.541 120.400 -0.058 0.000 2.442 259 K HA -0.175 4.145 4.320 -0.000 0.000 0.198 259 K C 1.834 178.399 176.600 -0.058 0.000 1.044 259 K CA 1.143 57.399 56.287 -0.051 0.000 0.948 259 K CB -0.072 32.389 32.500 -0.065 0.000 0.762 259 K HN 0.565 nan 8.250 nan 0.000 0.472 260 E N 0.062 120.224 120.200 -0.063 0.000 2.206 260 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 260 E C 1.731 178.309 176.600 -0.037 0.000 0.935 260 E CA 0.126 56.492 56.400 -0.055 0.000 0.875 260 E CB 0.512 30.172 29.700 -0.066 0.000 0.841 260 E HN -0.003 nan 8.360 nan 0.000 0.477 261 V N 0.123 120.014 119.914 -0.037 0.000 2.878 261 V HA 0.237 4.357 4.120 -0.000 0.000 0.250 261 V C 0.448 176.539 176.094 -0.004 0.000 1.075 261 V CA 1.345 63.631 62.300 -0.023 0.000 1.096 261 V CB 0.791 32.597 31.823 -0.028 0.000 0.724 261 V HN 0.289 nan 8.190 nan 0.000 0.467 262 A N 0.259 123.080 122.820 0.003 0.000 3.453 262 A HA 0.530 4.850 4.320 -0.000 0.000 0.262 262 A C -1.655 175.958 177.584 0.048 0.000 1.026 262 A CA -0.379 51.672 52.037 0.024 0.000 0.938 262 A CB 0.345 19.354 19.000 0.015 0.000 1.246 262 A HN 0.324 nan 8.150 nan 0.000 0.546 263 P HA -0.150 nan 4.420 nan 0.000 0.217 263 P C 0.864 178.303 177.300 0.232 0.000 1.150 263 P CA 1.114 64.294 63.100 0.133 0.000 0.832 263 P CB 0.212 31.997 31.700 0.141 0.000 0.787 264 N N -0.179 118.637 118.700 0.194 0.000 2.270 264 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 264 N C 1.878 177.409 175.510 0.035 0.000 1.016 264 N CA 0.907 54.010 53.050 0.089 0.000 0.870 264 N CB -0.691 37.797 38.487 0.001 0.000 0.979 264 N HN 0.070 nan 8.380 nan 0.000 0.431 265 V N 1.230 121.165 119.914 0.034 0.000 2.358 265 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 265 V C 2.247 178.355 176.094 0.023 0.000 1.047 265 V CA 1.723 64.030 62.300 0.010 0.000 1.035 265 V CB -1.080 30.747 31.823 0.007 0.000 0.658 265 V HN 0.298 nan 8.190 nan 0.000 0.452 266 T N 0.678 115.260 114.554 0.047 0.000 2.821 266 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 266 T C 2.095 176.841 174.700 0.076 0.000 1.046 266 T CA 1.451 63.582 62.100 0.052 0.000 1.139 266 T CB -0.443 68.452 68.868 0.045 0.000 0.871 266 T HN 0.558 nan 8.240 nan 0.000 0.454 267 A N 0.945 123.834 122.820 0.115 0.000 1.978 267 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 267 A C 2.249 179.877 177.584 0.074 0.000 1.170 267 A CA 1.200 53.318 52.037 0.134 0.000 0.636 267 A CB -0.705 18.410 19.000 0.193 0.000 0.810 267 A HN 0.464 nan 8.150 nan 0.000 0.448 268 L N -0.954 120.286 121.223 0.028 0.000 2.071 268 L HA -0.058 4.282 4.340 -0.000 0.000 0.201 268 L C 2.362 179.244 176.870 0.020 0.000 1.076 268 L CA 1.527 56.354 54.840 -0.021 0.000 0.755 268 L CB -0.127 41.871 42.059 -0.102 0.000 0.915 268 L HN 0.406 nan 8.230 nan 0.000 0.445 269 V N -4.240 115.687 119.914 0.022 0.000 3.645 269 V HA 0.599 4.718 4.120 -0.000 0.000 0.275 269 V C 0.718 176.876 176.094 0.108 0.000 1.356 269 V CA 0.153 62.501 62.300 0.080 0.000 1.051 269 V CB -0.266 31.562 31.823 0.007 0.000 0.828 269 V HN 0.465 nan 8.190 nan 0.000 0.441 270 G N 0.528 109.373 108.800 0.075 0.000 2.603 270 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 270 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 270 G C -1.940 172.984 174.900 0.040 0.000 1.286 270 G CA -0.240 44.897 45.100 0.062 0.000 0.871 270 G HN 0.222 nan 8.290 nan 0.000 0.568 271 P HA -0.015 nan 4.420 nan 0.000 0.213 271 P C 2.343 179.653 177.300 0.017 0.000 1.170 271 P CA 3.125 66.233 63.100 0.013 0.000 0.898 271 P CB -0.083 31.620 31.700 0.005 0.000 0.787 272 A N -0.494 122.340 122.820 0.024 0.000 1.841 272 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 272 A C 2.229 179.828 177.584 0.026 0.000 1.199 272 A CA 1.786 53.839 52.037 0.025 0.000 0.621 272 A CB -1.802 17.215 19.000 0.028 0.000 0.835 272 A HN 0.144 nan 8.150 nan 0.000 0.445 273 L N 0.217 121.460 121.223 0.033 0.000 2.043 273 L HA -0.139 4.200 4.340 -0.000 0.000 0.212 273 L C 2.442 179.327 176.870 0.024 0.000 1.075 273 L CA 2.395 57.255 54.840 0.034 0.000 0.752 273 L CB -1.036 41.054 42.059 0.053 0.000 0.891 273 L HN 0.372 nan 8.230 nan 0.000 0.432 274 G N -1.555 107.258 108.800 0.021 0.000 2.418 274 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 274 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 274 G C 1.594 176.500 174.900 0.010 0.000 1.158 274 G CA 0.752 45.860 45.100 0.012 0.000 0.771 274 G HN 0.622 nan 8.290 nan 0.000 0.545 275 A N 0.347 123.174 122.820 0.011 0.000 1.969 275 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 275 A C 2.342 179.934 177.584 0.014 0.000 1.169 275 A CA 1.689 53.733 52.037 0.011 0.000 0.635 275 A CB -0.370 18.638 19.000 0.013 0.000 0.810 275 A HN 0.343 nan 8.150 nan 0.000 0.445 276 R N -0.612 119.898 120.500 0.016 0.000 2.075 276 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 276 R C 1.996 178.304 176.300 0.015 0.000 1.126 276 R CA 1.181 57.291 56.100 0.016 0.000 0.963 276 R CB -0.346 29.964 30.300 0.018 0.000 0.858 276 R HN 0.544 nan 8.270 nan 0.000 0.435 277 L N 0.382 121.614 121.223 0.014 0.000 2.017 277 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 277 L C 2.278 179.154 176.870 0.010 0.000 1.073 277 L CA 1.287 56.134 54.840 0.012 0.000 0.745 277 L CB -0.447 41.616 42.059 0.007 0.000 0.894 277 L HN 0.250 nan 8.230 nan 0.000 0.432 278 L N -0.998 120.231 121.223 0.010 0.000 2.012 278 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 278 L C 2.860 179.737 176.870 0.011 0.000 1.073 278 L CA 1.489 56.335 54.840 0.010 0.000 0.748 278 L CB -0.736 41.328 42.059 0.010 0.000 0.891 278 L HN 0.256 nan 8.230 nan 0.000 0.431 279 S N 0.312 116.020 115.700 0.012 0.000 2.365 279 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 279 S C 1.942 176.548 174.600 0.010 0.000 1.039 279 S CA 1.635 59.842 58.200 0.012 0.000 1.033 279 S CB -0.300 62.907 63.200 0.012 0.000 0.887 279 S HN 0.336 nan 8.310 nan 0.000 0.447 280 I N 1.346 121.922 120.570 0.010 0.000 2.353 280 I HA -0.023 4.147 4.170 -0.000 0.000 0.248 280 I C 2.753 178.875 176.117 0.009 0.000 1.119 280 I CA 0.916 62.222 61.300 0.009 0.000 1.417 280 I CB -0.456 37.550 38.000 0.011 0.000 1.078 280 I HN 0.365 nan 8.210 nan 0.000 0.421 281 A N 0.250 123.076 122.820 0.009 0.000 1.969 281 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 281 A C 2.140 179.729 177.584 0.009 0.000 1.169 281 A CA 1.781 53.824 52.037 0.009 0.000 0.635 281 A CB -0.737 18.268 19.000 0.009 0.000 0.810 281 A HN 0.562 nan 8.150 nan 0.000 0.445 282 G N -1.851 106.954 108.800 0.009 0.000 2.475 282 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.209 282 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.209 282 G C 0.484 175.390 174.900 0.010 0.000 1.127 282 G CA 0.620 45.725 45.100 0.009 0.000 0.681 282 G HN 2.112 nan 8.290 nan 0.000 0.517 283 S N -1.069 114.637 115.700 0.010 0.000 2.587 283 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 283 S C 0.492 175.099 174.600 0.012 0.000 1.154 283 S CA 0.298 58.505 58.200 0.011 0.000 0.824 283 S CB 1.424 64.631 63.200 0.012 0.000 1.118 283 S HN 1.390 nan 8.310 nan 0.000 0.462 284 L N 1.423 122.653 121.223 0.012 0.000 2.042 284 L HA 0.044 4.384 4.340 -0.000 0.000 0.210 284 L C 1.697 178.577 176.870 0.018 0.000 1.076 284 L CA 2.311 57.159 54.840 0.014 0.000 0.749 284 L CB -1.317 40.750 42.059 0.014 0.000 0.893 284 L HN 0.848 nan 8.230 nan 0.000 0.432 285 D N -0.497 119.915 120.400 0.019 0.000 2.123 285 D HA -0.232 4.408 4.640 -0.000 0.000 0.196 285 D C 2.144 178.454 176.300 0.017 0.000 0.992 285 D CA 1.463 55.477 54.000 0.022 0.000 0.833 285 D CB 0.006 40.820 40.800 0.022 0.000 0.954 285 D HN 0.523 nan 8.370 nan 0.000 0.455 286 E N -0.549 119.659 120.200 0.014 0.000 2.152 286 E HA -0.099 4.250 4.350 -0.000 0.000 0.192 286 E C 1.925 178.530 176.600 0.009 0.000 0.983 286 E CA 0.168 56.575 56.400 0.011 0.000 0.818 286 E CB 0.014 29.720 29.700 0.010 0.000 0.758 286 E HN 0.074 nan 8.360 nan 0.000 0.467 287 L N 0.381 121.610 121.223 0.010 0.000 2.027 287 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 287 L C 2.078 178.952 176.870 0.006 0.000 1.074 287 L CA 2.008 56.853 54.840 0.007 0.000 0.745 287 L CB -0.555 41.508 42.059 0.007 0.000 0.898 287 L HN 0.109 nan 8.230 nan 0.000 0.433 288 A N -1.319 121.507 122.820 0.011 0.000 2.216 288 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 288 A C 2.140 179.729 177.584 0.007 0.000 1.160 288 A CA 1.339 53.383 52.037 0.011 0.000 0.725 288 A CB -0.495 18.519 19.000 0.024 0.000 0.784 288 A HN 0.497 nan 8.150 nan 0.000 0.472 289 K N -1.090 119.315 120.400 0.007 0.000 2.367 289 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 289 K C 0.033 176.633 176.600 0.001 0.000 1.027 289 K CA -0.093 56.196 56.287 0.004 0.000 1.075 289 K CB 0.169 32.673 32.500 0.006 0.000 0.845 289 K HN 0.488 nan 8.250 nan 0.000 0.529 290 M N 2.480 122.081 119.600 0.001 0.000 2.217 290 M HA 0.155 4.635 4.480 -0.000 0.000 0.354 290 M C -2.123 174.175 176.300 -0.003 0.000 1.225 290 M CA -1.932 53.369 55.300 0.000 0.000 1.137 290 M CB 0.510 33.112 32.600 0.002 0.000 1.576 290 M HN -0.143 nan 8.290 nan 0.000 0.461 291 P HA 0.158 nan 4.420 nan 0.000 0.274 291 P C -0.108 177.188 177.300 -0.006 0.000 1.246 291 P CA -0.202 62.895 63.100 -0.006 0.000 0.795 291 P CB 0.573 32.271 31.700 -0.003 0.000 1.006 292 A N 1.966 124.780 122.820 -0.011 0.000 1.903 292 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 292 A C 2.267 179.850 177.584 -0.001 0.000 1.191 292 A CA 2.869 54.898 52.037 -0.014 0.000 0.638 292 A CB -1.987 17.000 19.000 -0.022 0.000 0.823 292 A HN 0.694 nan 8.150 nan 0.000 0.451 293 S N -1.501 114.202 115.700 0.005 0.000 2.440 293 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 293 S C 1.692 176.307 174.600 0.025 0.000 1.010 293 S CA 1.961 60.171 58.200 0.018 0.000 0.972 293 S CB -0.895 62.315 63.200 0.016 0.000 0.774 293 S HN 0.523 nan 8.310 nan 0.000 0.501 294 T N 2.183 116.748 114.554 0.017 0.000 2.939 294 T HA 0.305 4.655 4.350 -0.000 0.000 0.254 294 T C 1.684 176.399 174.700 0.024 0.000 1.041 294 T CA 0.908 63.020 62.100 0.019 0.000 1.142 294 T CB -0.330 68.545 68.868 0.012 0.000 0.874 294 T HN 0.409 nan 8.240 nan 0.000 0.452 295 I N 1.367 121.947 120.570 0.016 0.000 2.286 295 I HA -0.192 3.977 4.170 -0.000 0.000 0.248 295 I C 2.717 178.855 176.117 0.036 0.000 1.115 295 I CA 1.254 62.563 61.300 0.015 0.000 1.392 295 I CB -0.420 37.577 38.000 -0.006 0.000 1.065 295 I HN 0.255 nan 8.210 nan 0.000 0.418 296 Q N 0.659 120.486 119.800 0.045 0.000 2.297 296 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 296 Q C 2.079 178.194 176.000 0.193 0.000 0.981 296 Q CA 1.881 57.742 55.803 0.097 0.000 0.876 296 Q CB 0.158 28.948 28.738 0.086 0.000 0.921 296 Q HN 0.633 nan 8.270 nan 0.000 0.446 297 V N -3.085 116.899 119.914 0.116 0.000 3.621 297 V HA 0.198 4.318 4.120 -0.000 0.000 0.263 297 V C 1.152 177.284 176.094 0.062 0.000 1.272 297 V CA -0.092 62.263 62.300 0.092 0.000 1.080 297 V CB -0.276 31.577 31.823 0.050 0.000 0.816 297 V HN 0.074 nan 8.190 nan 0.000 0.451 319 I N 1.037 121.697 120.570 0.150 0.000 2.394 319 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 319 I C 2.635 178.844 176.117 0.153 0.000 1.136 319 I CA 1.200 62.571 61.300 0.117 0.000 1.425 319 I CB 0.042 38.077 38.000 0.060 0.000 1.079 319 I HN 0.646 nan 8.210 nan 0.000 0.425 320 I N -2.890 117.783 120.570 0.172 0.000 3.083 320 I HA -0.181 3.989 4.170 -0.000 0.000 0.273 320 I C 1.610 177.784 176.117 0.096 0.000 1.297 320 I CA 1.109 62.460 61.300 0.085 0.000 1.452 320 I CB -0.602 37.383 38.000 -0.025 0.000 1.078 320 I HN -0.057 nan 8.210 nan 0.000 0.484 321 F N 1.782 121.753 119.950 0.035 0.000 2.722 321 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 321 F C 2.215 178.039 175.800 0.040 0.000 1.175 321 F CA 0.999 59.028 58.000 0.049 0.000 1.462 321 F CB -0.557 38.459 39.000 0.026 0.000 1.111 321 F HN 0.235 nan 8.300 nan 0.000 0.592 322 Q N -1.427 118.468 119.800 0.159 0.000 2.398 322 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 322 Q C 0.241 176.305 176.000 0.106 0.000 0.932 322 Q CA 0.028 55.858 55.803 0.046 0.000 0.916 322 Q CB -0.139 28.603 28.738 0.007 0.000 1.024 322 Q HN 0.407 nan 8.270 nan 0.000 0.504 323 Y N 2.605 122.911 120.300 0.011 0.000 2.721 323 Y HA -0.047 4.503 4.550 -0.000 0.000 0.329 323 Y C -1.864 174.055 175.900 0.032 0.000 1.211 323 Y CA -1.853 56.250 58.100 0.004 0.000 1.512 323 Y CB 0.659 39.100 38.460 -0.032 0.000 1.249 323 Y HN -0.025 nan 8.280 nan 0.000 0.549 324 P HA -0.281 nan 4.420 nan 0.000 0.214 324 P C 1.321 178.436 177.300 -0.308 0.000 1.163 324 P CA 3.046 65.972 63.100 -0.291 0.000 0.889 324 P CB -0.073 31.448 31.700 -0.298 0.000 0.790 325 A N -1.293 121.183 122.820 -0.573 0.000 2.042 325 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 325 A C 2.162 179.717 177.584 -0.047 0.000 1.167 325 A CA 1.737 53.635 52.037 -0.232 0.000 0.649 325 A CB -1.659 17.278 19.000 -0.105 0.000 0.809 325 A HN 0.170 nan 8.150 nan 0.000 0.457 326 I N -2.583 118.002 120.570 0.025 0.000 2.270 326 I HA -0.120 4.050 4.170 -0.000 0.000 0.239 326 I C 2.435 178.602 176.117 0.084 0.000 1.080 326 I CA 1.376 62.712 61.300 0.060 0.000 1.383 326 I CB -0.468 37.565 38.000 0.054 0.000 1.097 326 I HN 0.421 nan 8.210 nan 0.000 0.420 327 H N 0.786 119.853 119.070 -0.006 0.000 2.457 327 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 327 H C 2.124 177.428 175.328 -0.040 0.000 1.092 327 H CA 1.853 57.900 56.048 -0.001 0.000 1.309 327 H CB -0.229 29.535 29.762 0.004 0.000 1.382 327 H HN 0.143 nan 8.280 nan 0.000 0.535 328 T N -0.407 114.083 114.554 -0.105 0.000 2.857 328 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 328 T C 0.883 175.490 174.700 -0.154 0.000 1.048 328 T CA 0.894 62.897 62.100 -0.162 0.000 1.139 328 T CB -0.134 68.666 68.868 -0.113 0.000 0.874 328 T HN 0.216 nan 8.240 nan 0.000 0.455 329 S N 2.593 118.223 115.700 -0.116 0.000 2.576 329 S HA 0.239 4.708 4.470 -0.000 0.000 0.276 329 S C -2.332 172.129 174.600 -0.233 0.000 1.339 329 S CA -1.134 56.986 58.200 -0.133 0.000 1.039 329 S CB 0.624 63.775 63.200 -0.081 0.000 0.902 329 S HN 0.252 nan 8.310 nan 0.000 0.516 330 P HA 0.054 nan 4.420 nan 0.000 0.265 330 P C 0.563 177.385 177.300 -0.797 0.000 1.187 330 P CA -0.044 62.618 63.100 -0.730 0.000 0.766 330 P CB 0.453 31.512 31.700 -1.069 0.000 0.820 331 R N 1.998 122.093 120.500 -0.675 0.000 2.153 331 R HA -0.201 4.139 4.340 -0.000 0.000 0.252 331 R C 2.125 178.343 176.300 -0.138 0.000 1.158 331 R CA 2.541 58.468 56.100 -0.289 0.000 0.975 331 R CB -0.748 29.469 30.300 -0.138 0.000 0.871 331 R HN 0.652 nan 8.270 nan 0.000 0.450 332 W N 0.944 122.282 121.300 0.063 0.000 2.374 332 W HA -0.087 4.573 4.660 -0.000 0.000 0.288 332 W C 1.559 178.118 176.519 0.065 0.000 1.218 332 W CA 0.390 57.772 57.345 0.062 0.000 1.245 332 W CB -0.612 28.879 29.460 0.052 0.000 1.126 332 W HN 0.023 nan 8.180 nan 0.000 0.545 333 Q N 0.623 120.488 119.800 0.107 0.000 2.331 333 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 333 Q C 2.212 178.256 176.000 0.074 0.000 0.944 333 Q CA 0.839 56.717 55.803 0.125 0.000 0.892 333 Q CB -0.210 28.570 28.738 0.069 0.000 0.983 333 Q HN 0.418 nan 8.270 nan 0.000 0.482 334 R N 0.170 120.709 120.500 0.065 0.000 2.096 334 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 334 R C 2.315 178.667 176.300 0.088 0.000 1.127 334 R CA 1.141 57.290 56.100 0.081 0.000 0.968 334 R CB -0.509 29.910 30.300 0.198 0.000 0.861 334 R HN 0.288 nan 8.270 nan 0.000 0.440 335 G N 2.150 111.053 108.800 0.171 0.000 2.553 335 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 335 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 335 G C 1.193 176.129 174.900 0.060 0.000 1.195 335 G CA 0.917 46.114 45.100 0.163 0.000 0.779 335 G HN 0.266 nan 8.290 nan 0.000 0.577 336 K N 0.067 120.498 120.400 0.051 0.000 2.148 336 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 336 K C 2.506 179.094 176.600 -0.019 0.000 1.050 336 K CA 0.843 57.142 56.287 0.020 0.000 0.942 336 K CB -0.190 32.331 32.500 0.035 0.000 0.724 336 K HN 0.394 nan 8.250 nan 0.000 0.446 337 I N 1.457 122.008 120.570 -0.032 0.000 2.163 337 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 337 I C 2.611 178.645 176.117 -0.139 0.000 1.081 337 I CA 1.040 62.307 61.300 -0.056 0.000 1.353 337 I CB -0.508 37.476 38.000 -0.026 0.000 1.054 337 I HN 0.080 nan 8.210 nan 0.000 0.407 338 A N 0.674 123.332 122.820 -0.271 0.000 1.978 338 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 338 A C 2.441 179.887 177.584 -0.230 0.000 1.170 338 A CA 1.743 53.516 52.037 -0.441 0.000 0.636 338 A CB -0.723 17.658 19.000 -1.032 0.000 0.810 338 A HN 0.369 nan 8.150 nan 0.000 0.448 339 R N -0.596 119.829 120.500 -0.126 0.000 2.075 339 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 339 R C 2.318 178.573 176.300 -0.074 0.000 1.126 339 R CA 1.269 57.329 56.100 -0.066 0.000 0.963 339 R CB -0.342 29.943 30.300 -0.025 0.000 0.858 339 R HN 0.457 nan 8.270 nan 0.000 0.435 340 A N 1.217 123.989 122.820 -0.080 0.000 1.898 340 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 340 A C 2.155 179.672 177.584 -0.112 0.000 1.181 340 A CA 0.906 52.896 52.037 -0.077 0.000 0.620 340 A CB -0.585 18.380 19.000 -0.059 0.000 0.819 340 A HN 0.386 nan 8.150 nan 0.000 0.442 341 L N -0.663 120.464 121.223 -0.161 0.000 1.994 341 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 341 L C 3.018 179.782 176.870 -0.177 0.000 1.071 341 L CA 1.487 56.188 54.840 -0.232 0.000 0.745 341 L CB -0.567 41.284 42.059 -0.348 0.000 0.892 341 L HN 0.449 nan 8.230 nan 0.000 0.431 342 A N -0.161 122.573 122.820 -0.144 0.000 1.917 342 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 342 A C 2.427 179.965 177.584 -0.077 0.000 1.182 342 A CA 2.070 54.050 52.037 -0.095 0.000 0.633 342 A CB -0.883 18.079 19.000 -0.064 0.000 0.819 342 A HN 0.572 nan 8.150 nan 0.000 0.448 343 A N -0.573 122.203 122.820 -0.074 0.000 1.908 343 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 343 A C 2.083 179.628 177.584 -0.066 0.000 1.181 343 A CA 1.890 53.892 52.037 -0.060 0.000 0.627 343 A CB -0.332 18.636 19.000 -0.053 0.000 0.818 343 A HN 0.391 nan 8.150 nan 0.000 0.445 344 K N -0.231 120.118 120.400 -0.085 0.000 2.103 344 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 344 K C 1.875 178.423 176.600 -0.087 0.000 1.052 344 K CA 0.812 57.045 56.287 -0.089 0.000 0.945 344 K CB -0.661 31.774 32.500 -0.108 0.000 0.722 344 K HN 0.532 nan 8.250 nan 0.000 0.443 345 L N 0.772 121.938 121.223 -0.095 0.000 2.093 345 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 345 L C 2.531 179.370 176.870 -0.051 0.000 1.085 345 L CA 1.114 55.907 54.840 -0.078 0.000 0.755 345 L CB -0.603 41.404 42.059 -0.086 0.000 0.904 345 L HN 0.094 nan 8.230 nan 0.000 0.435 346 A N 0.462 123.253 122.820 -0.048 0.000 1.892 346 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 346 A C 2.184 179.750 177.584 -0.030 0.000 1.188 346 A CA 1.928 53.945 52.037 -0.033 0.000 0.631 346 A CB -0.744 18.237 19.000 -0.032 0.000 0.822 346 A HN 0.363 nan 8.150 nan 0.000 0.447 347 I N -0.386 120.161 120.570 -0.039 0.000 2.202 347 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 347 I C 2.961 179.060 176.117 -0.030 0.000 1.091 347 I CA 1.056 62.334 61.300 -0.037 0.000 1.368 347 I CB -0.314 37.657 38.000 -0.047 0.000 1.058 347 I HN 0.346 nan 8.210 nan 0.000 0.410 348 A N 0.635 123.431 122.820 -0.041 0.000 1.933 348 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 348 A C 2.488 180.067 177.584 -0.008 0.000 1.175 348 A CA 1.880 53.896 52.037 -0.035 0.000 0.628 348 A CB -0.848 18.122 19.000 -0.049 0.000 0.814 348 A HN 0.434 nan 8.150 nan 0.000 0.444 349 A N -0.740 122.076 122.820 -0.007 0.000 2.014 349 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 349 A C 2.218 179.816 177.584 0.023 0.000 1.163 349 A CA 1.371 53.412 52.037 0.007 0.000 0.652 349 A CB -0.316 18.684 19.000 0.000 0.000 0.808 349 A HN 0.549 nan 8.150 nan 0.000 0.449 350 R N -1.341 119.171 120.500 0.020 0.000 2.066 350 R HA 0.013 4.353 4.340 -0.000 0.000 0.224 350 R C 2.060 178.409 176.300 0.082 0.000 1.122 350 R CA 1.122 57.244 56.100 0.037 0.000 0.974 350 R CB -0.511 29.794 30.300 0.008 0.000 0.871 350 R HN 0.340 nan 8.270 nan 0.000 0.435 351 V N 1.553 121.508 119.914 0.069 0.000 2.594 351 V HA -0.212 3.907 4.120 -0.000 0.000 0.253 351 V C 1.051 177.219 176.094 0.123 0.000 1.069 351 V CA 2.006 64.377 62.300 0.118 0.000 1.082 351 V CB -0.189 31.674 31.823 0.066 0.000 0.680 351 V HN 0.260 nan 8.190 nan 0.000 0.469 352 D N 0.448 120.895 120.400 0.079 0.000 2.103 352 D HA -0.038 4.602 4.640 -0.000 0.000 0.199 352 D C 2.268 178.602 176.300 0.058 0.000 0.978 352 D CA 1.624 55.661 54.000 0.062 0.000 0.829 352 D CB -0.393 40.434 40.800 0.045 0.000 0.981 352 D HN 0.532 nan 8.370 nan 0.000 0.464 353 A N 0.760 123.624 122.820 0.073 0.000 1.865 353 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 353 A C 2.069 179.719 177.584 0.110 0.000 1.191 353 A CA 1.219 53.302 52.037 0.076 0.000 0.623 353 A CB -1.126 17.920 19.000 0.076 0.000 0.826 353 A HN 0.294 nan 8.150 nan 0.000 0.444 354 F N 0.829 120.780 119.950 0.002 0.000 2.546 354 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 354 F C 1.241 177.045 175.800 0.006 0.000 1.120 354 F CA 0.882 58.884 58.000 0.003 0.000 1.456 354 F CB -0.164 38.836 39.000 0.000 0.000 1.088 354 F HN 0.313 nan 8.300 nan 0.000 0.572 355 S N -0.090 115.563 115.700 -0.080 0.000 3.797 355 S HA -0.126 4.344 4.470 -0.000 0.000 0.374 355 S C 0.544 175.037 174.600 -0.177 0.000 0.970 355 S CA 0.175 58.291 58.200 -0.141 0.000 1.177 355 S CB -1.827 61.257 63.200 -0.193 0.000 0.891 355 S HN 0.928 nan 8.310 nan 0.000 0.491 356 G N 1.475 110.288 108.800 0.022 0.000 2.509 356 G HA2 0.574 4.534 3.960 -0.000 0.000 0.269 356 G HA3 0.574 4.534 3.960 -0.000 0.000 0.269 356 G C 0.007 174.961 174.900 0.091 0.000 1.416 356 G CA -0.470 44.704 45.100 0.123 0.000 1.052 356 G HN 0.933 nan 8.290 nan 0.000 0.542 357 R N -1.535 119.031 120.500 0.109 0.000 2.539 357 R HA 0.319 4.659 4.340 -0.000 0.000 0.275 357 R C -0.786 175.593 176.300 0.131 0.000 1.077 357 R CA -0.662 55.504 56.100 0.109 0.000 1.097 357 R CB 0.670 31.023 30.300 0.089 0.000 1.018 357 R HN 0.230 nan 8.270 nan 0.000 0.483 358 F N 4.927 124.884 119.950 0.011 0.000 2.519 358 F HA 0.122 4.649 4.527 -0.000 0.000 0.375 358 F C 0.616 176.421 175.800 0.008 0.000 1.084 358 F CA -0.733 57.272 58.000 0.007 0.000 1.147 358 F CB 0.361 39.361 39.000 0.001 0.000 1.088 358 F HN 0.601 nan 8.300 nan 0.000 0.555 359 I N 3.523 123.766 120.570 -0.545 0.000 3.762 359 I HA 0.412 4.582 4.170 -0.000 0.000 0.333 359 I C 1.426 177.125 176.117 -0.696 0.000 1.566 359 I CA -0.043 60.961 61.300 -0.494 0.000 1.129 359 I CB 0.015 37.881 38.000 -0.223 0.000 1.218 359 I HN 0.627 nan 8.210 nan 0.000 0.456 360 G N 1.269 109.181 108.800 -1.481 0.000 2.418 360 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.217 360 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.217 360 G C 1.050 175.724 174.900 -0.377 0.000 1.158 360 G CA 1.087 45.651 45.100 -0.894 0.000 0.771 360 G HN 0.369 nan 8.290 nan 0.000 0.545 361 D N 0.651 120.862 120.400 -0.315 0.000 2.084 361 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 361 D C 2.887 179.137 176.300 -0.084 0.000 0.990 361 D CA 1.417 55.376 54.000 -0.069 0.000 0.826 361 D CB -0.258 40.554 40.800 0.019 0.000 0.971 361 D HN 0.442 nan 8.370 nan 0.000 0.453 362 Q N 0.122 119.849 119.800 -0.122 0.000 2.079 362 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 362 Q C 2.238 178.184 176.000 -0.090 0.000 0.974 362 Q CA 0.633 56.383 55.803 -0.088 0.000 0.840 362 Q CB -0.740 27.947 28.738 -0.085 0.000 0.898 362 Q HN 0.233 nan 8.270 nan 0.000 0.430 363 L N 2.125 123.271 121.223 -0.128 0.000 2.042 363 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 363 L C 1.993 178.817 176.870 -0.076 0.000 1.076 363 L CA 1.720 56.495 54.840 -0.109 0.000 0.749 363 L CB -1.246 40.729 42.059 -0.140 0.000 0.893 363 L HN 0.219 nan 8.230 nan 0.000 0.432 364 N N -0.609 118.054 118.700 -0.063 0.000 2.142 364 N HA -0.195 4.544 4.740 -0.000 0.000 0.186 364 N C 1.850 177.356 175.510 -0.007 0.000 1.023 364 N CA 1.165 54.204 53.050 -0.019 0.000 0.852 364 N CB -0.005 38.487 38.487 0.009 0.000 0.998 364 N HN 0.465 nan 8.380 nan 0.000 0.424 365 E N 0.797 120.988 120.200 -0.016 0.000 2.077 365 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 365 E C 1.666 178.257 176.600 -0.014 0.000 0.989 365 E CA 1.097 57.491 56.400 -0.010 0.000 0.800 365 E CB 0.030 29.723 29.700 -0.013 0.000 0.746 365 E HN 0.388 nan 8.360 nan 0.000 0.452 366 Q N -0.208 119.576 119.800 -0.027 0.000 2.224 366 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 366 Q C 2.209 178.194 176.000 -0.026 0.000 0.970 366 Q CA 0.951 56.736 55.803 -0.029 0.000 0.865 366 Q CB -0.014 28.700 28.738 -0.040 0.000 0.922 366 Q HN 0.300 nan 8.270 nan 0.000 0.445 367 L N 1.048 122.256 121.223 -0.025 0.000 2.072 367 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 367 L C 2.240 179.115 176.870 0.009 0.000 1.079 367 L CA 1.721 56.550 54.840 -0.019 0.000 0.752 367 L CB -0.293 41.749 42.059 -0.028 0.000 0.906 367 L HN -0.023 nan 8.230 nan 0.000 0.436 368 K N -0.543 119.868 120.400 0.019 0.000 2.057 368 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 368 K C 2.220 178.826 176.600 0.010 0.000 1.049 368 K CA 1.424 57.726 56.287 0.024 0.000 0.931 368 K CB -0.028 32.486 32.500 0.024 0.000 0.714 368 K HN 0.257 nan 8.250 nan 0.000 0.440 369 K N 0.347 120.747 120.400 0.000 0.000 2.009 369 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 369 K C 2.370 178.964 176.600 -0.009 0.000 1.049 369 K CA 1.576 57.860 56.287 -0.006 0.000 0.929 369 K CB -0.156 32.337 32.500 -0.011 0.000 0.714 369 K HN 0.107 nan 8.250 nan 0.000 0.440 370 R N 0.829 121.323 120.500 -0.011 0.000 2.096 370 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 370 R C 2.266 178.561 176.300 -0.009 0.000 1.127 370 R CA 1.117 57.208 56.100 -0.015 0.000 0.968 370 R CB -0.155 30.133 30.300 -0.020 0.000 0.861 370 R HN 0.160 nan 8.270 nan 0.000 0.440 371 I N 0.763 121.334 120.570 0.002 0.000 2.286 371 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 371 I C 1.506 177.626 176.117 0.006 0.000 1.115 371 I CA 1.201 62.508 61.300 0.011 0.000 1.392 371 I CB -0.279 37.741 38.000 0.034 0.000 1.065 371 I HN 0.170 nan 8.210 nan 0.000 0.418 372 D N 0.918 121.319 120.400 0.002 0.000 2.097 372 D HA -0.184 4.455 4.640 -0.000 0.000 0.195 372 D C 2.106 178.395 176.300 -0.019 0.000 0.989 372 D CA 1.291 55.288 54.000 -0.004 0.000 0.827 372 D CB -0.266 40.532 40.800 -0.003 0.000 0.966 372 D HN 0.381 nan 8.370 nan 0.000 0.456 373 E N 0.177 120.363 120.200 -0.025 0.000 2.085 373 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 373 E C 2.322 178.892 176.600 -0.052 0.000 0.994 373 E CA 0.537 56.911 56.400 -0.042 0.000 0.801 373 E CB -0.093 29.586 29.700 -0.036 0.000 0.743 373 E HN 0.299 nan 8.360 nan 0.000 0.453 374 I N 1.086 121.639 120.570 -0.028 0.000 2.163 374 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 374 I C 2.323 178.432 176.117 -0.013 0.000 1.085 374 I CA 1.306 62.596 61.300 -0.016 0.000 1.347 374 I CB -0.162 37.841 38.000 0.005 0.000 1.044 374 I HN 0.039 nan 8.210 nan 0.000 0.408 375 K N 0.507 120.904 120.400 -0.004 0.000 2.062 375 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 375 K C 1.533 178.124 176.600 -0.017 0.000 1.051 375 K CA 1.066 57.363 56.287 0.017 0.000 0.941 375 K CB -0.120 32.396 32.500 0.027 0.000 0.719 375 K HN 0.334 nan 8.250 nan 0.000 0.440 376 E N 0.838 120.999 120.200 -0.065 0.000 2.438 376 E HA -0.048 4.301 4.350 -0.000 0.000 0.192 376 E C 0.173 176.548 176.600 -0.375 0.000 1.110 376 E CA 0.337 56.656 56.400 -0.135 0.000 0.893 376 E CB 0.185 29.833 29.700 -0.086 0.000 0.990 376 E HN 0.099 nan 8.360 nan 0.000 0.490 377 K N 0.600 120.785 120.400 -0.359 0.000 2.699 377 K HA 0.140 4.460 4.320 -0.000 0.000 0.210 377 K C -0.701 175.629 176.600 -0.450 0.000 1.076 377 K CA -0.266 55.688 56.287 -0.555 0.000 1.109 377 K CB 0.016 32.361 32.500 -0.257 0.000 0.862 377 K HN 0.019 nan 8.250 nan 0.000 0.470 378 F N 0.000 119.978 119.950 0.046 0.000 2.286 378 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 378 F CA 0.000 58.033 58.000 0.055 0.000 1.383 378 F CB 0.000 39.008 39.000 0.013 0.000 1.145 378 F HN 0.000 nan 8.300 nan 0.000 0.574