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 1idn_1_1 DATA FIRST_RESID 133 DATA SEQUENCE SDIAFLIDGS GSIIPHDFRR MKEFVSTVME QLKKSKTLFS LMQYSEEFRI DATA SEQUENCE HFTFKEFQNN PNPRSLVKPI TQLLGRTHTA TGIRKVVREL FNITNGARKN DATA SEQUENCE AFKILVVITD GEKFGDPLGY EDVIPEADRE GVIRYVIGVG DAFRSEKSRQ DATA SEQUENCE ELNTIASKPP RDHVFQVNNF EALKTIQNQL REKIFAIEG 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 133 S HA 0.000 nan 4.470 nan 0.000 0.327 133 S C 0.000 174.547 174.600 -0.088 0.000 1.055 133 S CA 0.000 58.228 58.200 0.048 0.000 1.107 133 S CB 0.000 63.249 63.200 0.081 0.000 0.593 134 D N 2.558 122.917 120.400 -0.068 0.000 2.441 134 D HA 0.383 5.071 4.640 0.081 0.000 0.221 134 D C -0.328 176.091 176.300 0.198 0.000 1.156 134 D CA 0.091 53.922 54.000 -0.283 0.000 0.896 134 D CB 0.229 40.727 40.800 -0.503 0.000 1.028 134 D HN 0.380 nan 8.370 nan 0.000 0.509 135 I N 1.539 122.234 120.570 0.209 0.000 2.321 135 I HA 0.526 4.744 4.170 0.081 0.000 0.291 135 I C 0.206 176.610 176.117 0.478 0.000 0.998 135 I CA -0.767 60.734 61.300 0.335 0.000 1.227 135 I CB 1.523 39.653 38.000 0.217 0.000 1.368 135 I HN 0.195 nan 8.210 nan 0.000 0.466 136 A N 6.413 129.443 122.820 0.350 0.000 2.386 136 A HA 0.839 5.208 4.320 0.081 0.000 0.311 136 A C -1.224 176.413 177.584 0.088 0.000 1.068 136 A CA -0.374 51.758 52.037 0.159 0.000 0.743 136 A CB 0.992 19.907 19.000 -0.142 0.000 1.258 136 A HN 0.499 nan 8.150 nan 0.000 0.429 137 F N 0.625 120.599 119.950 0.040 0.000 2.458 137 F HA 0.669 5.252 4.527 0.094 0.000 0.330 137 F C -0.108 175.731 175.800 0.066 0.000 1.082 137 F CA -0.737 57.302 58.000 0.065 0.000 0.995 137 F CB 2.088 41.110 39.000 0.037 0.000 1.170 137 F HN 0.376 nan 8.300 nan 0.000 0.478 138 L N 5.308 126.717 121.223 0.310 0.000 2.427 138 L HA 0.538 4.926 4.340 0.081 0.000 0.264 138 L C -0.824 176.276 176.870 0.384 0.000 0.989 138 L CA -0.509 54.520 54.840 0.316 0.000 0.865 138 L CB 0.893 43.103 42.059 0.252 0.000 1.209 138 L HN 0.494 nan 8.230 nan 0.000 0.430 139 I N 0.542 121.319 120.570 0.345 0.000 2.336 139 I HA 0.478 4.697 4.170 0.081 0.000 0.292 139 I C -0.170 176.037 176.117 0.150 0.000 0.991 139 I CA -0.585 60.872 61.300 0.262 0.000 1.227 139 I CB 1.316 39.421 38.000 0.175 0.000 1.366 139 I HN 0.488 nan 8.210 nan 0.000 0.466 140 D N 4.969 125.413 120.400 0.072 0.000 2.450 140 D HA 0.184 4.873 4.640 0.081 0.000 0.247 140 D C 0.809 177.067 176.300 -0.069 0.000 1.162 140 D CA 0.247 54.106 54.000 -0.236 0.000 0.879 140 D CB 1.593 42.367 40.800 -0.043 0.000 1.163 140 D HN 0.874 nan 8.370 nan 0.000 0.472 141 G N 1.973 110.645 108.800 -0.213 0.000 3.441 141 G HA2 0.077 4.086 3.960 0.081 0.000 0.263 141 G HA3 0.077 4.086 3.960 0.081 0.000 0.263 141 G C 0.448 175.214 174.900 -0.223 0.000 1.014 141 G CA 0.281 45.303 45.100 -0.131 0.000 0.833 141 G HN 0.594 nan 8.290 nan 0.000 0.514 142 S N -0.415 115.165 115.700 -0.201 0.000 2.549 142 S HA 0.260 4.778 4.470 0.081 0.000 0.278 142 S C 1.738 176.256 174.600 -0.137 0.000 1.344 142 S CA 0.474 58.584 58.200 -0.151 0.000 1.025 142 S CB 1.140 64.291 63.200 -0.080 0.000 0.851 142 S HN 0.435 nan 8.310 nan 0.000 0.530 143 G N 0.288 109.018 108.800 -0.116 0.000 2.625 143 G HA2 -0.057 3.952 3.960 0.081 0.000 0.214 143 G HA3 -0.057 3.952 3.960 0.081 0.000 0.214 143 G C 1.325 176.173 174.900 -0.085 0.000 1.132 143 G CA 0.530 45.565 45.100 -0.109 0.000 0.782 143 G HN 1.089 nan 8.290 nan 0.000 0.538 144 S N -0.538 115.125 115.700 -0.062 0.000 2.548 144 S HA 0.292 4.811 4.470 0.081 0.000 0.215 144 S C 0.776 175.353 174.600 -0.037 0.000 0.976 144 S CA -0.482 57.694 58.200 -0.039 0.000 0.908 144 S CB -0.000 63.191 63.200 -0.014 0.000 0.781 144 S HN 0.185 nan 8.310 nan 0.000 0.519 145 I N 3.920 124.448 120.570 -0.070 0.000 2.325 145 I HA 0.327 4.546 4.170 0.081 0.000 0.291 145 I C 0.442 176.454 176.117 -0.175 0.000 1.019 145 I CA -0.993 60.221 61.300 -0.143 0.000 1.302 145 I CB 1.064 38.966 38.000 -0.164 0.000 1.401 145 I HN 0.331 nan 8.210 nan 0.000 0.485 146 I N 5.218 125.665 120.570 -0.204 0.000 2.882 146 I HA 0.244 4.462 4.170 0.081 0.000 0.286 146 I C -1.633 174.387 176.117 -0.161 0.000 1.139 146 I CA -1.596 59.597 61.300 -0.178 0.000 1.379 146 I CB 0.126 38.012 38.000 -0.189 0.000 1.410 146 I HN 0.340 nan 8.210 nan 0.000 0.594 147 P HA -0.241 nan 4.420 nan 0.000 0.216 147 P C 1.314 178.654 177.300 0.066 0.000 1.150 147 P CA 1.960 65.064 63.100 0.006 0.000 0.843 147 P CB -0.465 31.241 31.700 0.010 0.000 0.787 148 H N -1.208 117.852 119.070 -0.018 0.000 2.403 148 H HA 0.026 4.631 4.556 0.081 0.000 0.298 148 H C 1.073 176.369 175.328 -0.053 0.000 1.059 148 H CA 0.967 57.003 56.048 -0.019 0.000 1.363 148 H CB -0.849 28.908 29.762 -0.009 0.000 1.410 148 H HN 0.053 nan 8.280 nan 0.000 0.528 149 D N 0.949 121.156 120.400 -0.322 0.000 2.149 149 D HA -0.115 4.573 4.640 0.081 0.000 0.201 149 D C 1.991 178.027 176.300 -0.440 0.000 0.972 149 D CA 0.589 54.341 54.000 -0.414 0.000 0.835 149 D CB -0.654 39.782 40.800 -0.606 0.000 0.966 149 D HN 0.303 nan 8.370 nan 0.000 0.476 150 F N 1.995 121.680 119.950 -0.443 0.000 2.202 150 F HA -0.150 4.425 4.527 0.081 0.000 0.301 150 F C 2.290 177.986 175.800 -0.173 0.000 1.082 150 F CA 1.212 59.018 58.000 -0.322 0.000 1.313 150 F CB 0.047 38.911 39.000 -0.226 0.000 1.024 150 F HN -0.201 nan 8.300 nan 0.000 0.495 151 R N 0.238 120.678 120.500 -0.099 0.000 2.090 151 R HA -0.064 4.324 4.340 0.081 0.000 0.228 151 R C 2.292 178.523 176.300 -0.115 0.000 1.110 151 R CA 1.161 57.198 56.100 -0.106 0.000 0.973 151 R CB -0.175 30.134 30.300 0.015 0.000 0.869 151 R HN 0.229 nan 8.270 nan 0.000 0.440 152 R N 0.047 120.508 120.500 -0.065 0.000 2.090 152 R HA -0.039 4.349 4.340 0.081 0.000 0.228 152 R C 2.386 178.692 176.300 0.010 0.000 1.110 152 R CA 1.544 57.651 56.100 0.011 0.000 0.973 152 R CB -0.327 30.028 30.300 0.092 0.000 0.869 152 R HN 0.288 nan 8.270 nan 0.000 0.440 153 M N 1.346 120.906 119.600 -0.066 0.000 2.108 153 M HA -0.215 4.313 4.480 0.081 0.000 0.261 153 M C 1.509 177.742 176.300 -0.111 0.000 1.066 153 M CA 1.824 57.097 55.300 -0.045 0.000 1.107 153 M CB 0.015 32.565 32.600 -0.084 0.000 1.356 153 M HN -0.036 nan 8.290 nan 0.000 0.406 154 K N -0.363 119.867 120.400 -0.282 0.000 2.209 154 K HA -0.211 4.158 4.320 0.081 0.000 0.204 154 K C 1.827 178.341 176.600 -0.143 0.000 1.048 154 K CA 1.504 57.628 56.287 -0.273 0.000 0.940 154 K CB -0.088 32.192 32.500 -0.367 0.000 0.729 154 K HN 0.339 nan 8.250 nan 0.000 0.451 155 E N 0.611 120.764 120.200 -0.078 0.000 2.076 155 E HA -0.116 4.282 4.350 0.081 0.000 0.190 155 E C 1.565 178.140 176.600 -0.041 0.000 0.979 155 E CA 0.690 57.057 56.400 -0.055 0.000 0.807 155 E CB -0.221 29.462 29.700 -0.028 0.000 0.761 155 E HN 0.195 nan 8.360 nan 0.000 0.454 156 F N 0.502 120.383 119.950 -0.115 0.000 2.043 156 F HA -0.291 4.282 4.527 0.076 0.000 0.297 156 F C 2.029 177.727 175.800 -0.171 0.000 1.118 156 F CA 1.940 59.875 58.000 -0.108 0.000 1.202 156 F CB -0.752 38.207 39.000 -0.068 0.000 0.965 156 F HN -0.055 nan 8.300 nan 0.000 0.482 157 V N -0.049 119.916 119.914 0.084 0.000 2.220 157 V HA -0.401 3.768 4.120 0.081 0.000 0.250 157 V C 2.542 178.416 176.094 -0.367 0.000 1.056 157 V CA 2.375 64.525 62.300 -0.250 0.000 1.016 157 V CB -1.263 30.363 31.823 -0.329 0.000 0.639 157 V HN 0.456 nan 8.190 nan 0.000 0.446 158 S N -0.543 115.007 115.700 -0.250 0.000 2.365 158 S HA -0.255 4.263 4.470 0.081 0.000 0.225 158 S C 2.035 176.494 174.600 -0.235 0.000 1.039 158 S CA 2.147 60.218 58.200 -0.214 0.000 1.033 158 S CB -0.562 62.553 63.200 -0.142 0.000 0.887 158 S HN 0.731 nan 8.310 nan 0.000 0.447 159 T N 1.867 116.270 114.554 -0.250 0.000 2.720 159 T HA -0.065 4.333 4.350 0.081 0.000 0.268 159 T C 1.891 176.408 174.700 -0.305 0.000 1.037 159 T CA 1.297 63.242 62.100 -0.258 0.000 1.144 159 T CB -0.398 68.318 68.868 -0.254 0.000 0.864 159 T HN 0.202 nan 8.240 nan 0.000 0.444 160 V N 1.399 121.055 119.914 -0.430 0.000 2.515 160 V HA -0.096 4.072 4.120 0.081 0.000 0.250 160 V C 2.312 178.217 176.094 -0.314 0.000 1.058 160 V CA 1.439 63.505 62.300 -0.390 0.000 1.064 160 V CB -0.603 30.944 31.823 -0.459 0.000 0.675 160 V HN 0.525 nan 8.190 nan 0.000 0.461 161 M N -0.855 118.480 119.600 -0.442 0.000 2.492 161 M HA -0.078 4.451 4.480 0.081 0.000 0.262 161 M C 1.979 178.083 176.300 -0.327 0.000 1.090 161 M CA 1.333 56.173 55.300 -0.765 0.000 1.110 161 M CB -0.260 31.794 32.600 -0.910 0.000 1.407 161 M HN 0.385 nan 8.290 nan 0.000 0.470 162 E N 0.450 120.548 120.200 -0.170 0.000 2.021 162 E HA -0.152 4.246 4.350 0.081 0.000 0.189 162 E C 2.016 178.639 176.600 0.038 0.000 0.980 162 E CA 0.908 57.293 56.400 -0.026 0.000 0.803 162 E CB -0.116 29.559 29.700 -0.042 0.000 0.766 162 E HN 0.522 nan 8.360 nan 0.000 0.449 163 Q N 0.512 120.306 119.800 -0.010 0.000 2.173 163 Q HA -0.168 4.221 4.340 0.081 0.000 0.208 163 Q C 2.017 178.153 176.000 0.227 0.000 0.989 163 Q CA 1.139 56.980 55.803 0.064 0.000 0.872 163 Q CB -0.147 28.573 28.738 -0.030 0.000 0.909 163 Q HN 0.297 nan 8.270 nan 0.000 0.420 164 L N 0.635 121.981 121.223 0.205 0.000 2.591 164 L HA 0.073 4.461 4.340 0.081 0.000 0.228 164 L C 0.562 177.776 176.870 0.573 0.000 1.133 164 L CA -0.214 54.867 54.840 0.402 0.000 0.880 164 L CB -0.013 42.227 42.059 0.303 0.000 1.033 164 L HN -0.042 nan 8.230 nan 0.000 0.450 165 K N 2.071 122.735 120.400 0.440 0.000 2.350 165 K HA 0.232 4.601 4.320 0.081 0.000 0.279 165 K C -0.489 176.281 176.600 0.284 0.000 1.027 165 K CA 0.405 56.946 56.287 0.424 0.000 0.969 165 K CB 0.590 33.279 32.500 0.315 0.000 0.954 165 K HN -0.079 nan 8.250 nan 0.000 0.474 166 K N 1.897 122.439 120.400 0.236 0.000 2.575 166 K HA 0.171 4.540 4.320 0.081 0.000 0.279 166 K C -0.109 176.562 176.600 0.118 0.000 0.969 166 K CA -0.493 55.872 56.287 0.130 0.000 0.868 166 K CB 1.604 34.160 32.500 0.094 0.000 1.457 166 K HN 0.483 nan 8.250 nan 0.000 0.426 167 S N 0.754 116.501 115.700 0.079 0.000 2.584 167 S HA -0.010 4.508 4.470 0.081 0.000 0.240 167 S C 0.594 175.236 174.600 0.070 0.000 0.975 167 S CA 1.223 59.466 58.200 0.072 0.000 0.949 167 S CB 0.048 63.276 63.200 0.046 0.000 0.761 167 S HN 0.311 nan 8.310 nan 0.000 0.536 168 K N 1.046 121.485 120.400 0.064 0.000 2.501 168 K HA 0.225 4.594 4.320 0.081 0.000 0.204 168 K C -0.109 176.506 176.600 0.026 0.000 1.067 168 K CA 0.060 56.376 56.287 0.047 0.000 1.060 168 K CB 1.004 33.525 32.500 0.034 0.000 0.873 168 K HN 0.193 nan 8.250 nan 0.000 0.540 169 T N 1.118 115.690 114.554 0.031 0.000 2.927 169 T HA 0.620 5.018 4.350 0.081 0.000 0.281 169 T C 0.065 174.717 174.700 -0.080 0.000 0.998 169 T CA -0.333 61.700 62.100 -0.111 0.000 1.019 169 T CB 1.405 70.133 68.868 -0.233 0.000 1.061 169 T HN -0.037 nan 8.240 nan 0.000 0.518 170 L N 1.262 122.276 121.223 -0.348 0.000 2.472 170 L HA 0.628 5.016 4.340 0.081 0.000 0.260 170 L C -1.478 175.088 176.870 -0.507 0.000 0.963 170 L CA -0.899 53.840 54.840 -0.169 0.000 0.829 170 L CB 1.826 43.929 42.059 0.075 0.000 1.348 170 L HN 0.549 nan 8.230 nan 0.000 0.408 171 F N 0.106 119.840 119.950 -0.360 0.000 2.611 171 F HA 0.757 5.331 4.527 0.079 0.000 0.324 171 F C 0.214 175.942 175.800 -0.119 0.000 1.061 171 F CA -0.724 57.160 58.000 -0.194 0.000 0.954 171 F CB 2.292 41.091 39.000 -0.335 0.000 1.301 171 F HN 0.312 nan 8.300 nan 0.000 0.482 172 S N 1.584 117.233 115.700 -0.085 0.000 2.537 172 S HA 0.772 5.291 4.470 0.081 0.000 0.270 172 S C -2.046 172.174 174.600 -0.633 0.000 1.142 172 S CA -0.567 57.263 58.200 -0.617 0.000 0.870 172 S CB 1.260 63.740 63.200 -1.199 0.000 1.112 172 S HN 0.713 nan 8.310 nan 0.000 0.466 173 L N 4.662 125.332 121.223 -0.922 0.000 2.422 173 L HA 0.781 5.169 4.340 0.081 0.000 0.264 173 L C -1.237 175.515 176.870 -0.196 0.000 0.984 173 L CA -0.601 53.929 54.840 -0.516 0.000 0.819 173 L CB 1.897 43.527 42.059 -0.714 0.000 1.330 173 L HN 0.905 nan 8.230 nan 0.000 0.410 174 M N 5.023 124.633 119.600 0.017 0.000 2.277 174 M HA 0.363 4.891 4.480 0.081 0.000 0.282 174 M C -1.764 174.692 176.300 0.261 0.000 1.074 174 M CA -0.422 54.950 55.300 0.120 0.000 0.954 174 M CB 2.080 34.729 32.600 0.081 0.000 1.672 174 M HN 0.692 nan 8.290 nan 0.000 0.471 175 Q N 3.897 123.877 119.800 0.301 0.000 2.257 175 Q HA 0.693 5.082 4.340 0.081 0.000 0.262 175 Q C -1.920 174.250 176.000 0.284 0.000 0.997 175 Q CA -0.745 55.240 55.803 0.302 0.000 0.873 175 Q CB 2.145 31.059 28.738 0.293 0.000 1.312 175 Q HN 0.701 nan 8.270 nan 0.000 0.450 176 Y N -0.759 119.608 120.300 0.113 0.000 2.581 176 Y HA 0.746 5.345 4.550 0.082 0.000 0.345 176 Y C -0.440 175.373 175.900 -0.145 0.000 1.036 176 Y CA -0.196 57.882 58.100 -0.037 0.000 1.042 176 Y CB 1.796 40.395 38.460 0.232 0.000 1.289 176 Y HN 0.921 nan 8.280 nan 0.000 0.471 177 S N 0.652 116.132 115.700 -0.367 0.000 4.848 177 S HA 0.316 4.834 4.470 0.081 0.000 0.151 177 S C 0.186 174.498 174.600 -0.479 0.000 1.055 177 S CA 0.171 58.166 58.200 -0.342 0.000 1.208 177 S CB 0.415 63.428 63.200 -0.311 0.000 2.035 177 S HN 0.696 nan 8.310 nan 0.000 0.792 178 E N 0.836 120.658 120.200 -0.630 0.000 2.541 178 E HA 0.367 4.766 4.350 0.081 0.000 0.219 178 E C -0.280 175.992 176.600 -0.547 0.000 0.922 178 E CA -0.031 55.956 56.400 -0.688 0.000 1.095 178 E CB 0.965 30.376 29.700 -0.481 0.000 1.112 178 E HN 0.556 nan 8.360 nan 0.000 0.516 179 E N 0.078 119.867 120.200 -0.685 0.000 2.281 179 E HA 0.525 4.924 4.350 0.081 0.000 0.257 179 E C -1.010 175.057 176.600 -0.888 0.000 0.971 179 E CA -0.750 55.364 56.400 -0.477 0.000 0.839 179 E CB 1.540 31.108 29.700 -0.220 0.000 1.238 179 E HN -0.136 nan 8.360 nan 0.000 0.412 180 F N 0.678 120.643 119.950 0.025 0.000 2.831 180 F HA 0.309 4.885 4.527 0.080 0.000 0.346 180 F C -0.324 175.463 175.800 -0.022 0.000 1.224 180 F CA -0.964 57.060 58.000 0.040 0.000 1.048 180 F CB 1.203 40.235 39.000 0.053 0.000 1.339 180 F HN -0.025 nan 8.300 nan 0.000 0.514 181 R N 3.998 124.524 120.500 0.043 0.000 2.207 181 R HA 0.487 4.876 4.340 0.081 0.000 0.334 181 R C -0.509 175.622 176.300 -0.281 0.000 1.013 181 R CA -0.400 55.592 56.100 -0.179 0.000 0.858 181 R CB 1.382 31.475 30.300 -0.345 0.000 1.094 181 R HN 0.685 nan 8.270 nan 0.000 0.457 182 I N 5.039 125.478 120.570 -0.218 0.000 2.282 182 I HA 0.077 4.295 4.170 0.081 0.000 0.290 182 I C 1.485 177.497 176.117 -0.174 0.000 1.090 182 I CA -0.394 60.810 61.300 -0.160 0.000 1.231 182 I CB 0.512 38.465 38.000 -0.078 0.000 1.434 182 I HN 0.466 nan 8.210 nan 0.000 0.487 183 H N 6.128 125.217 119.070 0.032 0.000 2.299 183 H HA -0.037 4.567 4.556 0.080 0.000 0.302 183 H C 0.071 175.556 175.328 0.262 0.000 1.078 183 H CA 1.538 57.666 56.048 0.133 0.000 1.323 183 H CB 0.086 29.943 29.762 0.158 0.000 1.381 183 H HN 0.537 nan 8.280 nan 0.000 0.498 184 F N -0.697 119.332 119.950 0.132 0.000 2.619 184 F HA 0.496 5.072 4.527 0.082 0.000 0.308 184 F C -0.174 175.629 175.800 0.004 0.000 1.097 184 F CA -1.361 56.695 58.000 0.094 0.000 0.953 184 F CB 1.109 40.201 39.000 0.153 0.000 1.287 184 F HN -0.123 nan 8.300 nan 0.000 0.446 185 T N -1.501 113.174 114.554 0.201 0.000 2.948 185 T HA 0.463 4.862 4.350 0.081 0.000 0.285 185 T C 0.366 175.171 174.700 0.174 0.000 1.019 185 T CA -0.460 61.645 62.100 0.008 0.000 1.013 185 T CB 0.983 69.873 68.868 0.037 0.000 1.117 185 T HN 0.485 nan 8.240 nan 0.000 0.533 186 F N 0.872 120.917 119.950 0.159 0.000 2.216 186 F HA 0.086 4.660 4.527 0.079 0.000 0.300 186 F C 2.448 178.396 175.800 0.247 0.000 1.085 186 F CA 1.245 59.363 58.000 0.195 0.000 1.326 186 F CB -0.593 38.455 39.000 0.080 0.000 1.027 186 F HN 0.635 nan 8.300 nan 0.000 0.497 187 K N 0.432 121.051 120.400 0.366 0.000 2.305 187 K HA -0.023 4.346 4.320 0.081 0.000 0.199 187 K C 1.329 178.054 176.600 0.208 0.000 1.047 187 K CA 1.286 57.721 56.287 0.247 0.000 0.976 187 K CB -0.544 32.068 32.500 0.186 0.000 0.765 187 K HN 0.214 nan 8.250 nan 0.000 0.474 188 E N -0.218 120.122 120.200 0.234 0.000 2.190 188 E HA -0.019 4.380 4.350 0.081 0.000 0.191 188 E C 1.432 178.153 176.600 0.202 0.000 0.978 188 E CA 0.390 56.904 56.400 0.190 0.000 0.839 188 E CB -0.194 29.627 29.700 0.200 0.000 0.787 188 E HN 0.300 nan 8.360 nan 0.000 0.473 189 F N 2.993 123.070 119.950 0.212 0.000 2.095 189 F HA -0.203 4.376 4.527 0.086 0.000 0.298 189 F C 2.101 177.976 175.800 0.125 0.000 1.104 189 F CA 1.750 59.871 58.000 0.201 0.000 1.232 189 F CB -0.095 39.141 39.000 0.393 0.000 0.987 189 F HN -0.095 nan 8.300 nan 0.000 0.475 190 Q N -0.512 119.342 119.800 0.090 0.000 2.344 190 Q HA 0.025 4.413 4.340 0.081 0.000 0.212 190 Q C 0.482 176.450 176.000 -0.052 0.000 0.943 190 Q CA 0.426 56.213 55.803 -0.027 0.000 0.955 190 Q CB -0.502 28.309 28.738 0.122 0.000 1.000 190 Q HN 0.403 nan 8.270 nan 0.000 0.488 191 N N 0.400 119.055 118.700 -0.075 0.000 2.257 191 N HA 0.040 4.828 4.740 0.081 0.000 0.200 191 N C -0.549 174.896 175.510 -0.107 0.000 1.163 191 N CA 0.219 53.236 53.050 -0.055 0.000 0.891 191 N CB 0.816 39.298 38.487 -0.007 0.000 1.067 191 N HN 0.228 nan 8.380 nan 0.000 0.497 192 N N 0.336 118.918 118.700 -0.196 0.000 3.029 192 N HA 0.091 4.879 4.740 0.081 0.000 0.198 192 N C -2.899 172.378 175.510 -0.388 0.000 1.444 192 N CA -0.771 52.147 53.050 -0.220 0.000 0.784 192 N CB 0.766 39.164 38.487 -0.148 0.000 1.539 192 N HN -0.152 nan 8.380 nan 0.000 0.582 193 P HA 0.065 nan 4.420 nan 0.000 0.251 193 P C -0.750 176.324 177.300 -0.378 0.000 1.624 193 P CA 0.282 62.881 63.100 -0.835 0.000 0.907 193 P CB -0.883 30.438 31.700 -0.633 0.000 1.867 194 N N 1.409 119.949 118.700 -0.267 0.000 2.706 194 N HA 0.210 4.999 4.740 0.081 0.000 0.240 194 N C -1.541 173.922 175.510 -0.079 0.000 1.039 194 N CA -2.388 50.592 53.050 -0.117 0.000 0.888 194 N CB 0.984 39.399 38.487 -0.120 0.000 1.128 194 N HN -0.134 nan 8.380 nan 0.000 0.512 195 P HA -0.317 nan 4.420 nan 0.000 0.216 195 P C 1.102 178.357 177.300 -0.075 0.000 1.151 195 P CA 1.544 64.648 63.100 0.007 0.000 0.953 195 P CB 0.244 31.934 31.700 -0.015 0.000 0.789 196 R N -0.149 120.307 120.500 -0.074 0.000 2.103 196 R HA -0.106 4.283 4.340 0.081 0.000 0.242 196 R C 2.506 178.759 176.300 -0.077 0.000 1.142 196 R CA 2.121 58.176 56.100 -0.076 0.000 0.960 196 R CB -1.775 28.488 30.300 -0.063 0.000 0.858 196 R HN 0.440 nan 8.270 nan 0.000 0.439 197 S N 0.525 116.173 115.700 -0.087 0.000 2.377 197 S HA 0.008 4.526 4.470 0.081 0.000 0.223 197 S C 2.248 176.789 174.600 -0.099 0.000 1.030 197 S CA 0.473 58.624 58.200 -0.082 0.000 0.970 197 S CB -0.469 62.685 63.200 -0.077 0.000 0.830 197 S HN 0.190 nan 8.310 nan 0.000 0.473 198 L N 1.193 122.318 121.223 -0.163 0.000 2.141 198 L HA 0.016 4.405 4.340 0.081 0.000 0.209 198 L C 2.423 179.236 176.870 -0.094 0.000 1.094 198 L CA 0.759 55.459 54.840 -0.235 0.000 0.763 198 L CB -0.478 41.206 42.059 -0.624 0.000 0.908 198 L HN 0.266 nan 8.230 nan 0.000 0.437 199 V N -0.706 119.170 119.914 -0.063 0.000 3.052 199 V HA -0.119 4.049 4.120 0.081 0.000 0.254 199 V C 2.467 178.529 176.094 -0.054 0.000 1.100 199 V CA 0.788 63.077 62.300 -0.019 0.000 1.112 199 V CB -0.343 31.453 31.823 -0.045 0.000 0.738 199 V HN 0.352 nan 8.190 nan 0.000 0.469 200 K N 1.743 122.112 120.400 -0.051 0.000 2.044 200 K HA -0.166 4.202 4.320 0.081 0.000 0.210 200 K C -0.248 176.340 176.600 -0.020 0.000 1.049 200 K CA 2.292 58.555 56.287 -0.040 0.000 0.927 200 K CB -1.394 31.083 32.500 -0.037 0.000 0.713 200 K HN 0.443 nan 8.250 nan 0.000 0.443 201 P HA 0.108 nan 4.420 nan 0.000 0.249 201 P C 0.336 177.652 177.300 0.027 0.000 1.229 201 P CA 0.068 63.177 63.100 0.015 0.000 0.788 201 P CB -0.081 31.634 31.700 0.025 0.000 1.072 202 I N 1.660 122.224 120.570 -0.011 0.000 2.664 202 I HA -0.013 4.205 4.170 0.081 0.000 0.284 202 I C 0.830 177.022 176.117 0.124 0.000 1.154 202 I CA 0.444 61.718 61.300 -0.044 0.000 1.402 202 I CB 0.012 37.855 38.000 -0.262 0.000 1.395 202 I HN 0.030 nan 8.210 nan 0.000 0.545 203 T N 2.860 117.486 114.554 0.121 0.000 2.902 203 T HA 0.276 4.674 4.350 0.081 0.000 0.283 203 T C -0.302 174.359 174.700 -0.066 0.000 1.009 203 T CA -0.896 61.246 62.100 0.070 0.000 1.051 203 T CB 1.766 70.645 68.868 0.018 0.000 0.999 203 T HN 0.584 nan 8.240 nan 0.000 0.474 204 Q N 1.449 120.987 119.800 -0.436 0.000 2.330 204 Q HA 0.184 4.573 4.340 0.081 0.000 0.279 204 Q C 0.525 176.292 176.000 -0.387 0.000 1.024 204 Q CA -0.242 55.058 55.803 -0.838 0.000 0.900 204 Q CB 0.476 28.460 28.738 -1.258 0.000 1.221 204 Q HN 0.790 nan 8.270 nan 0.000 0.396 205 L N 4.023 125.058 121.223 -0.312 0.000 2.131 205 L HA -0.034 4.355 4.340 0.081 0.000 0.206 205 L C 0.936 177.683 176.870 -0.206 0.000 1.087 205 L CA 0.408 55.125 54.840 -0.204 0.000 0.767 205 L CB -0.058 41.901 42.059 -0.166 0.000 0.917 205 L HN 0.866 nan 8.230 nan 0.000 0.441 206 L N -0.727 120.356 121.223 -0.233 0.000 4.089 206 L HA -0.237 4.151 4.340 0.081 0.000 0.408 206 L C 0.935 177.716 176.870 -0.148 0.000 1.184 206 L CA 0.028 54.756 54.840 -0.187 0.000 0.947 206 L CB -2.276 39.687 42.059 -0.161 0.000 2.066 206 L HN 0.431 nan 8.230 nan 0.000 0.851 207 G N -0.213 108.489 108.800 -0.163 0.000 3.329 207 G HA2 0.561 4.569 3.960 0.081 0.000 0.180 207 G HA3 0.561 4.569 3.960 0.081 0.000 0.180 207 G C 0.294 175.141 174.900 -0.089 0.000 1.640 207 G CA -0.291 44.726 45.100 -0.139 0.000 1.018 207 G HN 0.209 nan 8.290 nan 0.000 0.581 208 R N -1.253 119.193 120.500 -0.090 0.000 2.943 208 R HA 0.523 4.912 4.340 0.081 0.000 0.246 208 R C -1.074 175.292 176.300 0.110 0.000 1.201 208 R CA -0.629 55.511 56.100 0.067 0.000 1.056 208 R CB 0.992 31.434 30.300 0.237 0.000 1.243 208 R HN 0.305 nan 8.270 nan 0.000 0.498 209 T N 2.045 116.791 114.554 0.320 0.000 3.005 209 T HA 0.176 4.574 4.350 0.081 0.000 0.323 209 T C -0.776 174.312 174.700 0.648 0.000 1.131 209 T CA -0.376 61.985 62.100 0.434 0.000 0.977 209 T CB -0.298 68.791 68.868 0.368 0.000 1.055 209 T HN 0.312 nan 8.240 nan 0.000 0.562 210 H N 1.733 121.067 119.070 0.441 0.000 2.556 210 H HA 0.303 4.907 4.556 0.080 0.000 0.240 210 H C 1.349 176.837 175.328 0.266 0.000 1.543 210 H CA -0.922 55.332 56.048 0.343 0.000 1.287 210 H CB 0.260 30.240 29.762 0.364 0.000 1.529 210 H HN 0.400 nan 8.280 nan 0.000 0.553 211 T N -0.030 114.671 114.554 0.246 0.000 2.942 211 T HA -0.062 4.337 4.350 0.081 0.000 0.265 211 T C 2.219 176.884 174.700 -0.059 0.000 1.062 211 T CA 1.099 63.154 62.100 -0.075 0.000 1.139 211 T CB 0.242 69.282 68.868 0.288 0.000 0.883 211 T HN 0.604 nan 8.240 nan 0.000 0.468 212 A N 1.557 124.333 122.820 -0.074 0.000 1.872 212 A HA -0.058 4.311 4.320 0.081 0.000 0.214 212 A C 2.515 180.038 177.584 -0.101 0.000 1.187 212 A CA 1.687 53.644 52.037 -0.133 0.000 0.614 212 A CB -1.191 17.592 19.000 -0.362 0.000 0.826 212 A HN 0.423 nan 8.150 nan 0.000 0.442 213 T N -0.056 114.447 114.554 -0.085 0.000 2.881 213 T HA -0.030 4.368 4.350 0.081 0.000 0.270 213 T C 1.812 176.327 174.700 -0.308 0.000 1.068 213 T CA 1.270 63.267 62.100 -0.172 0.000 1.131 213 T CB -0.401 68.404 68.868 -0.105 0.000 0.871 213 T HN 0.579 nan 8.240 nan 0.000 0.479 214 G N 1.434 110.146 108.800 -0.146 0.000 2.404 214 G HA2 -0.072 3.937 3.960 0.081 0.000 0.214 214 G HA3 -0.072 3.937 3.960 0.081 0.000 0.214 214 G C 1.487 176.331 174.900 -0.092 0.000 1.189 214 G CA 0.251 45.285 45.100 -0.110 0.000 0.789 214 G HN 0.481 nan 8.290 nan 0.000 0.533 215 I N 0.524 121.050 120.570 -0.074 0.000 2.264 215 I HA -0.197 4.021 4.170 0.081 0.000 0.248 215 I C 2.835 178.951 176.117 -0.001 0.000 1.111 215 I CA 1.294 62.594 61.300 0.000 0.000 1.382 215 I CB -0.165 37.862 38.000 0.046 0.000 1.060 215 I HN 0.108 nan 8.210 nan 0.000 0.418 216 R N 1.696 122.163 120.500 -0.055 0.000 2.080 216 R HA -0.179 4.209 4.340 0.081 0.000 0.236 216 R C 2.149 178.415 176.300 -0.057 0.000 1.137 216 R CA 1.797 57.858 56.100 -0.064 0.000 0.943 216 R CB -0.232 29.997 30.300 -0.119 0.000 0.846 216 R HN 0.217 nan 8.270 nan 0.000 0.431 217 K N -0.574 119.760 120.400 -0.111 0.000 2.057 217 K HA -0.053 4.315 4.320 0.081 0.000 0.206 217 K C 1.990 178.577 176.600 -0.022 0.000 1.050 217 K CA 1.414 57.642 56.287 -0.098 0.000 0.935 217 K CB -0.098 32.283 32.500 -0.197 0.000 0.715 217 K HN 0.004 nan 8.250 nan 0.000 0.439 218 V N 1.110 121.034 119.914 0.017 0.000 2.252 218 V HA -0.270 3.898 4.120 0.081 0.000 0.249 218 V C 2.274 178.483 176.094 0.191 0.000 1.056 218 V CA 1.750 64.090 62.300 0.067 0.000 1.022 218 V CB -0.467 31.435 31.823 0.132 0.000 0.641 218 V HN 0.092 nan 8.190 nan 0.000 0.445 219 V N -0.186 119.860 119.914 0.221 0.000 2.343 219 V HA -0.231 3.938 4.120 0.081 0.000 0.247 219 V C 2.491 178.689 176.094 0.175 0.000 1.051 219 V CA 2.152 64.601 62.300 0.248 0.000 1.036 219 V CB -0.739 31.156 31.823 0.121 0.000 0.654 219 V HN 0.499 nan 8.190 nan 0.000 0.451 220 R N -0.862 119.689 120.500 0.086 0.000 2.223 220 R HA 0.068 4.457 4.340 0.081 0.000 0.198 220 R C 1.962 178.291 176.300 0.048 0.000 0.984 220 R CA 0.675 56.807 56.100 0.053 0.000 1.018 220 R CB 0.135 30.443 30.300 0.012 0.000 0.945 220 R HN 0.612 nan 8.270 nan 0.000 0.479 221 E N 0.440 120.660 120.200 0.032 0.000 2.192 221 E HA 0.075 4.473 4.350 0.081 0.000 0.196 221 E C 1.977 178.573 176.600 -0.005 0.000 0.922 221 E CA 0.072 56.476 56.400 0.008 0.000 0.924 221 E CB 0.106 29.792 29.700 -0.024 0.000 0.911 221 E HN 0.063 nan 8.360 nan 0.000 0.478 222 L N 0.484 121.658 121.223 -0.081 0.000 2.046 222 L HA -0.091 4.298 4.340 0.081 0.000 0.208 222 L C 1.525 178.343 176.870 -0.087 0.000 1.077 222 L CA 1.132 55.826 54.840 -0.244 0.000 0.747 222 L CB -0.265 41.492 42.059 -0.503 0.000 0.896 222 L HN 0.062 nan 8.230 nan 0.000 0.432 223 F N -0.146 119.930 119.950 0.211 0.000 2.757 223 F HA 0.134 4.721 4.527 0.100 0.000 0.292 223 F C 0.758 176.641 175.800 0.138 0.000 1.204 223 F CA -0.421 57.721 58.000 0.237 0.000 1.417 223 F CB -0.725 38.371 39.000 0.160 0.000 1.001 223 F HN 0.030 nan 8.300 nan 0.000 0.508 224 N N 1.452 120.287 118.700 0.226 0.000 2.421 224 N HA 0.139 4.927 4.740 0.081 0.000 0.285 224 N C 1.295 176.890 175.510 0.143 0.000 1.027 224 N CA -0.197 52.941 53.050 0.147 0.000 0.918 224 N CB 0.921 39.466 38.487 0.096 0.000 1.152 224 N HN 0.313 nan 8.380 nan 0.000 0.485 225 I N 2.675 123.310 120.570 0.108 0.000 2.185 225 I HA -0.350 3.868 4.170 0.081 0.000 0.246 225 I C 1.627 177.795 176.117 0.085 0.000 1.088 225 I CA 2.060 63.411 61.300 0.085 0.000 1.347 225 I CB -0.148 37.886 38.000 0.057 0.000 1.041 225 I HN 0.745 nan 8.210 nan 0.000 0.415 226 T N -1.132 113.468 114.554 0.076 0.000 2.833 226 T HA -0.118 4.280 4.350 0.081 0.000 0.269 226 T C 1.372 176.123 174.700 0.086 0.000 1.054 226 T CA 1.213 63.354 62.100 0.068 0.000 1.135 226 T CB -0.583 68.316 68.868 0.052 0.000 0.869 226 T HN 0.340 nan 8.240 nan 0.000 0.466 227 N N 1.601 120.364 118.700 0.106 0.000 2.375 227 N HA 0.265 5.054 4.740 0.081 0.000 0.220 227 N C 1.391 177.033 175.510 0.219 0.000 1.170 227 N CA 0.643 53.770 53.050 0.127 0.000 0.833 227 N CB -0.093 38.442 38.487 0.080 0.000 1.069 227 N HN 0.749 nan 8.380 nan 0.000 0.479 228 G N -0.211 108.700 108.800 0.186 0.000 2.162 228 G HA2 -0.307 3.701 3.960 0.081 0.000 0.260 228 G HA3 -0.307 3.701 3.960 0.081 0.000 0.260 228 G C 0.367 175.355 174.900 0.147 0.000 0.976 228 G CA 0.258 45.469 45.100 0.185 0.000 0.655 228 G HN 0.638 nan 8.290 nan 0.000 0.533 229 A N -0.008 122.908 122.820 0.160 0.000 2.511 229 A HA 0.621 4.990 4.320 0.081 0.000 0.242 229 A C 0.807 178.372 177.584 -0.031 0.000 1.069 229 A CA 0.381 52.410 52.037 -0.014 0.000 0.763 229 A CB 0.209 19.302 19.000 0.155 0.000 1.001 229 A HN 0.560 nan 8.150 nan 0.000 0.498 230 R N 1.763 122.197 120.500 -0.110 0.000 2.265 230 R HA 0.225 4.614 4.340 0.081 0.000 0.319 230 R C 1.138 177.405 176.300 -0.055 0.000 1.006 230 R CA -0.510 55.550 56.100 -0.067 0.000 0.880 230 R CB 1.471 31.724 30.300 -0.080 0.000 1.077 230 R HN 0.937 nan 8.270 nan 0.000 0.454 231 K N 2.493 122.871 120.400 -0.037 0.000 2.001 231 K HA -0.206 4.163 4.320 0.081 0.000 0.214 231 K C 0.633 177.189 176.600 -0.074 0.000 1.050 231 K CA 1.652 57.914 56.287 -0.042 0.000 0.934 231 K CB 0.093 32.576 32.500 -0.030 0.000 0.718 231 K HN 0.485 nan 8.250 nan 0.000 0.443 232 N N 0.591 119.246 118.700 -0.075 0.000 2.434 232 N HA 0.044 4.832 4.740 0.081 0.000 0.196 232 N C -0.360 175.061 175.510 -0.148 0.000 1.183 232 N CA 0.350 53.334 53.050 -0.108 0.000 0.849 232 N CB 0.456 38.897 38.487 -0.076 0.000 0.992 232 N HN 0.236 nan 8.380 nan 0.000 0.460 233 A N 0.241 122.984 122.820 -0.128 0.000 2.286 233 A HA 0.517 4.885 4.320 0.081 0.000 0.286 233 A C 0.052 177.535 177.584 -0.168 0.000 1.097 233 A CA -0.447 51.529 52.037 -0.101 0.000 0.821 233 A CB 0.345 19.300 19.000 -0.074 0.000 1.076 233 A HN 0.050 nan 8.150 nan 0.000 0.490 234 F N 0.542 120.473 119.950 -0.033 0.000 2.435 234 F HA 0.361 4.892 4.527 0.006 0.000 0.316 234 F C 0.858 176.642 175.800 -0.028 0.000 1.220 234 F CA 0.807 58.793 58.000 -0.024 0.000 1.241 234 F CB 0.793 39.797 39.000 0.007 0.000 1.234 234 F HN 0.258 nan 8.300 nan 0.000 0.569 235 K N 2.458 122.943 120.400 0.142 0.000 2.637 235 K HA 0.453 4.822 4.320 0.081 0.000 0.248 235 K C -1.608 175.029 176.600 0.062 0.000 0.971 235 K CA -0.392 55.890 56.287 -0.008 0.000 0.858 235 K CB 1.835 34.054 32.500 -0.468 0.000 1.170 235 K HN 0.299 nan 8.250 nan 0.000 0.443 236 I N 2.726 123.433 120.570 0.228 0.000 2.474 236 I HA 0.415 4.634 4.170 0.081 0.000 0.294 236 I C -0.800 175.486 176.117 0.281 0.000 1.005 236 I CA -0.848 60.590 61.300 0.229 0.000 1.113 236 I CB 1.770 39.906 38.000 0.226 0.000 1.289 236 I HN 0.405 nan 8.210 nan 0.000 0.436 237 L N 7.514 128.870 121.223 0.221 0.000 2.356 237 L HA 0.734 5.123 4.340 0.081 0.000 0.277 237 L C -1.212 175.708 176.870 0.084 0.000 0.996 237 L CA -0.438 54.512 54.840 0.182 0.000 0.822 237 L CB 1.822 44.007 42.059 0.209 0.000 1.256 237 L HN 0.324 nan 8.230 nan 0.000 0.413 238 V N 5.823 125.660 119.914 -0.127 0.000 2.347 238 V HA 0.501 4.669 4.120 0.081 0.000 0.280 238 V C -0.281 175.800 176.094 -0.023 0.000 1.021 238 V CA -0.642 61.560 62.300 -0.164 0.000 0.847 238 V CB 1.467 32.905 31.823 -0.642 0.000 0.990 238 V HN 0.543 nan 8.190 nan 0.000 0.444 239 V N 6.788 126.747 119.914 0.076 0.000 2.398 239 V HA 0.548 4.716 4.120 0.081 0.000 0.286 239 V C -0.192 175.973 176.094 0.120 0.000 1.026 239 V CA -0.383 61.991 62.300 0.124 0.000 0.868 239 V CB 1.663 33.550 31.823 0.107 0.000 0.982 239 V HN 0.702 nan 8.190 nan 0.000 0.443 240 I N 3.879 124.552 120.570 0.172 0.000 2.436 240 I HA 0.640 4.859 4.170 0.081 0.000 0.289 240 I C -0.232 175.995 176.117 0.184 0.000 1.010 240 I CA -0.181 61.187 61.300 0.115 0.000 1.098 240 I CB 2.192 40.249 38.000 0.095 0.000 1.266 240 I HN 0.631 nan 8.210 nan 0.000 0.434 241 T N 2.809 117.447 114.554 0.141 0.000 2.956 241 T HA 0.215 4.613 4.350 0.081 0.000 0.312 241 T C -0.639 174.219 174.700 0.264 0.000 1.151 241 T CA -0.608 61.635 62.100 0.238 0.000 1.024 241 T CB 1.361 70.431 68.868 0.337 0.000 1.140 241 T HN 0.769 nan 8.240 nan 0.000 0.473 242 D N 1.988 122.590 120.400 0.336 0.000 2.427 242 D HA 0.393 5.081 4.640 0.081 0.000 0.224 242 D C 0.532 177.050 176.300 0.364 0.000 1.157 242 D CA -0.250 53.970 54.000 0.365 0.000 0.828 242 D CB 0.071 41.105 40.800 0.390 0.000 0.974 242 D HN 0.810 nan 8.370 nan 0.000 0.498 243 G N -0.461 108.629 108.800 0.484 0.000 2.547 243 G HA2 0.271 4.280 3.960 0.081 0.000 0.291 243 G HA3 0.271 4.280 3.960 0.081 0.000 0.291 243 G C -1.190 173.941 174.900 0.385 0.000 1.471 243 G CA -0.922 44.316 45.100 0.231 0.000 0.798 243 G HN 0.036 nan 8.290 nan 0.000 0.504 244 E N 0.396 120.632 120.200 0.059 0.000 2.418 244 E HA 0.134 4.532 4.350 0.081 0.000 0.261 244 E C 0.323 177.097 176.600 0.290 0.000 1.070 244 E CA -0.034 56.469 56.400 0.170 0.000 0.931 244 E CB 1.135 30.835 29.700 0.001 0.000 0.954 244 E HN 0.466 nan 8.360 nan 0.000 0.439 245 K N 1.923 122.530 120.400 0.344 0.000 2.382 245 K HA 0.132 4.501 4.320 0.081 0.000 0.275 245 K C -1.175 175.627 176.600 0.337 0.000 1.009 245 K CA 0.109 56.588 56.287 0.320 0.000 0.970 245 K CB 0.355 32.987 32.500 0.220 0.000 0.934 245 K HN 0.391 nan 8.250 nan 0.000 0.479 246 F N 2.264 122.282 119.950 0.113 0.000 2.630 246 F HA 0.329 4.904 4.527 0.080 0.000 0.325 246 F C 0.109 175.934 175.800 0.041 0.000 1.184 246 F CA 0.219 58.265 58.000 0.076 0.000 1.011 246 F CB 1.665 40.726 39.000 0.102 0.000 1.268 246 F HN 0.750 nan 8.300 nan 0.000 0.480 247 G N 3.766 112.186 108.800 -0.634 0.000 2.273 247 G HA2 -0.249 3.759 3.960 0.081 0.000 0.280 247 G HA3 -0.249 3.759 3.960 0.081 0.000 0.280 247 G C -0.780 173.769 174.900 -0.585 0.000 1.047 247 G CA 0.447 45.210 45.100 -0.563 0.000 0.869 247 G HN 0.840 nan 8.290 nan 0.000 0.502 248 D N -0.363 119.714 120.400 -0.539 0.000 2.280 248 D HA 0.525 5.214 4.640 0.081 0.000 0.236 248 D C -0.280 175.835 176.300 -0.308 0.000 1.082 248 D CA -2.321 51.331 54.000 -0.581 0.000 0.834 248 D CB 1.361 41.900 40.800 -0.435 0.000 1.100 248 D HN 0.041 nan 8.370 nan 0.000 0.486 249 P HA -0.063 nan 4.420 nan 0.000 0.217 249 P C -0.107 177.111 177.300 -0.137 0.000 1.148 249 P CA 0.690 63.704 63.100 -0.143 0.000 0.828 249 P CB 0.228 31.874 31.700 -0.089 0.000 0.783 250 L N -1.282 119.845 121.223 -0.160 0.000 2.375 250 L HA 0.586 4.974 4.340 0.081 0.000 0.268 250 L C 1.088 177.820 176.870 -0.230 0.000 1.058 250 L CA -0.355 54.387 54.840 -0.162 0.000 0.803 250 L CB 0.685 42.658 42.059 -0.143 0.000 1.212 250 L HN -0.156 nan 8.230 nan 0.000 0.451 251 G N -0.717 107.958 108.800 -0.209 0.000 2.489 251 G HA2 0.387 4.395 3.960 0.081 0.000 0.327 251 G HA3 0.387 4.395 3.960 0.081 0.000 0.327 251 G C -0.234 174.513 174.900 -0.255 0.000 1.189 251 G CA -0.251 44.701 45.100 -0.247 0.000 0.962 251 G HN 0.507 nan 8.290 nan 0.000 0.486 252 Y N -0.229 120.065 120.300 -0.010 0.000 2.569 252 Y HA -0.034 4.566 4.550 0.083 0.000 0.293 252 Y C 2.496 178.384 175.900 -0.020 0.000 1.144 252 Y CA 1.038 59.130 58.100 -0.013 0.000 1.321 252 Y CB 0.046 38.504 38.460 -0.004 0.000 0.982 252 Y HN 0.541 nan 8.280 nan 0.000 0.558 253 E N -0.475 119.771 120.200 0.075 0.000 2.285 253 E HA -0.106 4.293 4.350 0.081 0.000 0.194 253 E C 1.229 177.833 176.600 0.008 0.000 0.997 253 E CA 1.091 57.514 56.400 0.038 0.000 0.845 253 E CB -0.113 29.597 29.700 0.018 0.000 0.782 253 E HN 0.396 nan 8.360 nan 0.000 0.491 254 D N -0.600 119.792 120.400 -0.014 0.000 2.346 254 D HA -0.030 4.658 4.640 0.081 0.000 0.206 254 D C 1.753 178.041 176.300 -0.021 0.000 1.001 254 D CA 0.796 54.779 54.000 -0.028 0.000 0.871 254 D CB 0.673 41.442 40.800 -0.053 0.000 0.943 254 D HN 0.267 nan 8.370 nan 0.000 0.518 255 V N -2.077 117.836 119.914 -0.002 0.000 3.013 255 V HA 0.049 4.217 4.120 0.081 0.000 0.238 255 V C 2.116 178.225 176.094 0.025 0.000 1.161 255 V CA -0.063 62.243 62.300 0.010 0.000 1.170 255 V CB -0.103 31.727 31.823 0.012 0.000 0.917 255 V HN -0.142 nan 8.190 nan 0.000 0.478 256 I N 1.482 122.081 120.570 0.048 0.000 2.113 256 I HA -0.126 4.092 4.170 0.081 0.000 0.242 256 I C 0.312 176.423 176.117 -0.010 0.000 1.064 256 I CA 2.093 63.405 61.300 0.020 0.000 1.320 256 I CB -2.795 35.216 38.000 0.018 0.000 1.028 256 I HN 0.324 nan 8.210 nan 0.000 0.406 257 P HA -0.178 nan 4.420 nan 0.000 0.216 257 P C 1.593 178.879 177.300 -0.024 0.000 1.153 257 P CA 1.559 64.648 63.100 -0.019 0.000 0.858 257 P CB -0.063 31.629 31.700 -0.014 0.000 0.789 258 E N -0.673 119.516 120.200 -0.018 0.000 2.106 258 E HA -0.140 4.259 4.350 0.081 0.000 0.192 258 E C 2.103 178.685 176.600 -0.031 0.000 0.984 258 E CA 1.111 57.499 56.400 -0.020 0.000 0.806 258 E CB -0.521 29.172 29.700 -0.012 0.000 0.750 258 E HN 0.164 nan 8.360 nan 0.000 0.458 259 A N 1.932 124.733 122.820 -0.031 0.000 1.877 259 A HA -0.226 4.143 4.320 0.081 0.000 0.216 259 A C 1.772 179.308 177.584 -0.081 0.000 1.186 259 A CA 1.759 53.764 52.037 -0.053 0.000 0.620 259 A CB -0.339 18.640 19.000 -0.036 0.000 0.822 259 A HN 0.124 nan 8.150 nan 0.000 0.443 260 D N -0.070 120.289 120.400 -0.068 0.000 2.097 260 D HA -0.165 4.523 4.640 0.081 0.000 0.197 260 D C 2.194 178.452 176.300 -0.071 0.000 0.984 260 D CA 1.673 55.629 54.000 -0.075 0.000 0.826 260 D CB -0.457 40.304 40.800 -0.065 0.000 0.973 260 D HN 0.716 nan 8.370 nan 0.000 0.460 261 R N 1.204 121.670 120.500 -0.057 0.000 2.105 261 R HA -0.076 4.312 4.340 0.081 0.000 0.239 261 R C 1.580 177.841 176.300 -0.065 0.000 1.135 261 R CA 1.028 57.097 56.100 -0.053 0.000 0.967 261 R CB -0.395 29.881 30.300 -0.039 0.000 0.861 261 R HN 0.017 nan 8.270 nan 0.000 0.442 262 E N 0.681 120.835 120.200 -0.078 0.000 2.511 262 E HA 0.036 4.435 4.350 0.081 0.000 0.196 262 E C 0.645 177.158 176.600 -0.146 0.000 1.066 262 E CA 0.778 57.118 56.400 -0.100 0.000 0.871 262 E CB 0.213 29.859 29.700 -0.090 0.000 0.863 262 E HN 0.647 nan 8.360 nan 0.000 0.520 263 G N 1.363 110.084 108.800 -0.131 0.000 2.333 263 G HA2 -0.261 3.747 3.960 0.081 0.000 0.296 263 G HA3 -0.261 3.747 3.960 0.081 0.000 0.296 263 G C 0.107 174.906 174.900 -0.169 0.000 1.059 263 G CA 0.347 45.368 45.100 -0.130 0.000 1.050 263 G HN 0.132 nan 8.290 nan 0.000 0.508 264 V N 1.625 121.420 119.914 -0.199 0.000 2.407 264 V HA 0.473 4.641 4.120 0.081 0.000 0.278 264 V C 0.971 176.984 176.094 -0.135 0.000 1.037 264 V CA -0.629 61.523 62.300 -0.246 0.000 0.900 264 V CB 1.576 33.189 31.823 -0.349 0.000 0.983 264 V HN 0.386 nan 8.190 nan 0.000 0.459 265 I N 6.198 126.728 120.570 -0.067 0.000 2.312 265 I HA 0.416 4.634 4.170 0.081 0.000 0.291 265 I C 0.343 176.451 176.117 -0.016 0.000 1.031 265 I CA -0.249 61.024 61.300 -0.044 0.000 1.293 265 I CB 0.585 38.629 38.000 0.074 0.000 1.403 265 I HN 0.506 nan 8.210 nan 0.000 0.484 266 R N 5.907 126.326 120.500 -0.135 0.000 2.346 266 R HA 0.581 4.969 4.340 0.081 0.000 0.311 266 R C -1.467 174.741 176.300 -0.154 0.000 0.983 266 R CA -0.622 55.431 56.100 -0.078 0.000 0.880 266 R CB 1.290 31.526 30.300 -0.107 0.000 1.100 266 R HN 0.389 nan 8.270 nan 0.000 0.453 267 Y N 0.711 121.069 120.300 0.097 0.000 2.446 267 Y HA 0.507 5.112 4.550 0.092 0.000 0.345 267 Y C -0.184 175.766 175.900 0.084 0.000 0.984 267 Y CA -0.979 57.216 58.100 0.159 0.000 1.058 267 Y CB 2.115 40.684 38.460 0.182 0.000 1.220 267 Y HN 0.176 nan 8.280 nan 0.000 0.455 268 V N 4.701 124.762 119.914 0.246 0.000 2.638 268 V HA 0.480 4.648 4.120 0.081 0.000 0.306 268 V C -0.603 175.564 176.094 0.122 0.000 1.052 268 V CA -0.900 61.462 62.300 0.104 0.000 0.885 268 V CB 1.930 33.742 31.823 -0.018 0.000 0.999 268 V HN 0.575 nan 8.190 nan 0.000 0.424 269 I N 3.598 124.186 120.570 0.030 0.000 2.410 269 I HA 0.583 4.802 4.170 0.081 0.000 0.286 269 I C 0.595 176.617 176.117 -0.158 0.000 1.009 269 I CA -0.388 60.897 61.300 -0.025 0.000 1.111 269 I CB 1.943 39.895 38.000 -0.081 0.000 1.262 269 I HN 0.747 nan 8.210 nan 0.000 0.443 270 G N 6.442 115.106 108.800 -0.227 0.000 2.655 270 G HA2 0.527 4.535 3.960 0.081 0.000 0.334 270 G HA3 0.527 4.535 3.960 0.081 0.000 0.334 270 G C -0.512 174.295 174.900 -0.156 0.000 1.099 270 G CA -0.271 44.587 45.100 -0.403 0.000 1.075 270 G HN 0.338 nan 8.290 nan 0.000 0.463 271 V N 2.318 122.144 119.914 -0.146 0.000 2.465 271 V HA 0.864 5.032 4.120 0.081 0.000 0.279 271 V C 1.008 177.025 176.094 -0.128 0.000 1.045 271 V CA 0.747 62.875 62.300 -0.287 0.000 0.938 271 V CB 0.337 31.708 31.823 -0.754 0.000 0.986 271 V HN 1.461 nan 8.190 nan 0.000 0.467 272 G N 4.130 112.855 108.800 -0.126 0.000 2.710 272 G HA2 -0.143 3.866 3.960 0.081 0.000 0.668 272 G HA3 -0.143 3.866 3.960 0.081 0.000 0.668 272 G C -0.273 174.653 174.900 0.043 0.000 1.320 272 G CA -0.291 44.797 45.100 -0.021 0.000 0.860 272 G HN 0.634 nan 8.290 nan 0.000 0.538 273 D N 0.770 121.180 120.400 0.017 0.000 2.395 273 D HA 0.337 5.026 4.640 0.081 0.000 0.250 273 D C 1.854 178.126 176.300 -0.047 0.000 1.203 273 D CA 1.027 55.027 54.000 0.001 0.000 0.872 273 D CB 0.053 40.851 40.800 -0.003 0.000 0.941 273 D HN 0.761 nan 8.370 nan 0.000 0.504 274 A N -0.284 122.483 122.820 -0.088 0.000 1.887 274 A HA 0.000 4.369 4.320 0.081 0.000 0.212 274 A C 1.124 178.416 177.584 -0.487 0.000 1.198 274 A CA 0.321 52.160 52.037 -0.331 0.000 0.628 274 A CB -0.312 18.401 19.000 -0.480 0.000 0.847 274 A HN 0.142 nan 8.150 nan 0.000 0.449 275 F N 1.082 121.033 119.950 0.002 0.000 2.873 275 F HA 0.201 4.779 4.527 0.086 0.000 0.289 275 F C 1.781 177.578 175.800 -0.004 0.000 1.206 275 F CA 0.052 58.053 58.000 0.002 0.000 1.401 275 F CB -0.022 38.979 39.000 0.001 0.000 0.996 275 F HN 0.330 nan 8.300 nan 0.000 0.511 276 R N -0.457 120.072 120.500 0.048 0.000 2.313 276 R HA 0.125 4.513 4.340 0.081 0.000 0.199 276 R C 0.262 176.576 176.300 0.024 0.000 0.958 276 R CA 0.397 56.516 56.100 0.033 0.000 1.047 276 R CB -0.239 30.060 30.300 -0.003 0.000 0.955 276 R HN 0.276 nan 8.270 nan 0.000 0.481 277 S N -0.495 115.221 115.700 0.026 0.000 2.600 277 S HA 0.151 4.669 4.470 0.081 0.000 0.300 277 S C 0.202 174.822 174.600 0.034 0.000 1.087 277 S CA -1.022 57.190 58.200 0.020 0.000 0.965 277 S CB 1.999 65.200 63.200 0.001 0.000 1.089 277 S HN 0.266 nan 8.310 nan 0.000 0.496 278 E N 0.158 120.372 120.200 0.024 0.000 2.482 278 E HA -0.009 4.390 4.350 0.081 0.000 0.200 278 E C 0.678 177.294 176.600 0.027 0.000 1.147 278 E CA 0.563 56.978 56.400 0.024 0.000 0.912 278 E CB -0.171 29.538 29.700 0.015 0.000 0.938 278 E HN 0.602 nan 8.360 nan 0.000 0.519 279 K N -1.317 119.103 120.400 0.033 0.000 2.509 279 K HA 0.029 4.397 4.320 0.081 0.000 0.205 279 K C 2.123 178.758 176.600 0.058 0.000 1.336 279 K CA 0.681 56.990 56.287 0.036 0.000 0.912 279 K CB 0.075 32.588 32.500 0.021 0.000 1.568 279 K HN 0.033 nan 8.250 nan 0.000 0.475 280 S N 2.665 118.395 115.700 0.050 0.000 2.402 280 S HA -0.165 4.353 4.470 0.081 0.000 0.229 280 S C 2.074 176.845 174.600 0.286 0.000 1.021 280 S CA 0.994 59.240 58.200 0.076 0.000 0.974 280 S CB -0.489 62.626 63.200 -0.141 0.000 0.800 280 S HN 0.292 nan 8.310 nan 0.000 0.484 281 R N 1.104 121.751 120.500 0.245 0.000 2.159 281 R HA -0.091 4.298 4.340 0.081 0.000 0.237 281 R C 2.158 178.530 176.300 0.121 0.000 1.131 281 R CA 1.541 57.776 56.100 0.225 0.000 0.982 281 R CB -0.689 29.688 30.300 0.128 0.000 0.868 281 R HN 0.427 nan 8.270 nan 0.000 0.453 282 Q N 1.560 121.418 119.800 0.097 0.000 2.443 282 Q HA -0.165 4.224 4.340 0.081 0.000 0.213 282 Q C 1.642 177.669 176.000 0.046 0.000 0.982 282 Q CA 1.754 57.588 55.803 0.052 0.000 0.894 282 Q CB 0.006 28.771 28.738 0.045 0.000 0.947 282 Q HN 0.699 nan 8.270 nan 0.000 0.480 283 E N -0.962 119.301 120.200 0.104 0.000 2.060 283 E HA -0.077 4.322 4.350 0.081 0.000 0.189 283 E C 1.705 178.253 176.600 -0.086 0.000 0.974 283 E CA 0.542 56.980 56.400 0.064 0.000 0.808 283 E CB -0.074 29.767 29.700 0.235 0.000 0.768 283 E HN 0.441 nan 8.360 nan 0.000 0.453 284 L N 1.506 122.690 121.223 -0.066 0.000 2.021 284 L HA -0.276 4.113 4.340 0.081 0.000 0.215 284 L C 2.287 179.068 176.870 -0.149 0.000 1.074 284 L CA 1.389 56.128 54.840 -0.169 0.000 0.760 284 L CB -0.760 41.188 42.059 -0.184 0.000 0.889 284 L HN 0.248 nan 8.230 nan 0.000 0.433 285 N N -0.775 117.861 118.700 -0.106 0.000 2.142 285 N HA -0.137 4.651 4.740 0.081 0.000 0.186 285 N C 1.798 177.231 175.510 -0.128 0.000 1.023 285 N CA 1.914 54.904 53.050 -0.099 0.000 0.852 285 N CB -0.440 38.009 38.487 -0.063 0.000 0.998 285 N HN 0.360 nan 8.380 nan 0.000 0.424 286 T N 2.112 116.579 114.554 -0.146 0.000 2.788 286 T HA 0.027 4.426 4.350 0.081 0.000 0.268 286 T C 2.150 176.686 174.700 -0.272 0.000 1.044 286 T CA 0.633 62.626 62.100 -0.178 0.000 1.139 286 T CB -0.038 68.737 68.868 -0.155 0.000 0.867 286 T HN 0.185 nan 8.240 nan 0.000 0.454 287 I N 0.959 121.310 120.570 -0.365 0.000 2.233 287 I HA 0.033 4.252 4.170 0.081 0.000 0.243 287 I C 1.560 177.557 176.117 -0.200 0.000 1.093 287 I CA 0.110 61.200 61.300 -0.350 0.000 1.380 287 I CB -0.435 37.362 38.000 -0.338 0.000 1.067 287 I HN 0.130 nan 8.210 nan 0.000 0.413 288 A N 0.759 123.469 122.820 -0.184 0.000 2.371 288 A HA 0.313 4.681 4.320 0.081 0.000 0.257 288 A C 0.640 178.060 177.584 -0.273 0.000 1.089 288 A CA -0.192 51.731 52.037 -0.190 0.000 0.794 288 A CB 0.204 19.124 19.000 -0.134 0.000 1.029 288 A HN 0.232 nan 8.150 nan 0.000 0.488 289 S N 0.567 115.989 115.700 -0.463 0.000 2.572 289 S HA 0.112 4.631 4.470 0.081 0.000 0.262 289 S C 0.354 174.646 174.600 -0.514 0.000 1.375 289 S CA 0.277 58.098 58.200 -0.632 0.000 0.996 289 S CB 0.145 62.658 63.200 -1.145 0.000 0.892 289 S HN 0.622 nan 8.310 nan 0.000 0.562 290 K N 1.575 121.760 120.400 -0.359 0.000 2.208 290 K HA 0.477 4.845 4.320 0.081 0.000 0.247 290 K C -2.523 174.040 176.600 -0.063 0.000 0.953 290 K CA -1.869 54.326 56.287 -0.153 0.000 0.837 290 K CB 0.668 33.103 32.500 -0.108 0.000 1.131 290 K HN 0.379 nan 8.250 nan 0.000 0.431 291 P HA 0.099 nan 4.420 nan 0.000 0.275 291 P C -2.218 175.105 177.300 0.039 0.000 1.228 291 P CA -1.373 61.729 63.100 0.004 0.000 0.786 291 P CB 0.415 32.116 31.700 0.002 0.000 0.927 292 P HA -0.166 nan 4.420 nan 0.000 0.216 292 P C 1.480 178.758 177.300 -0.036 0.000 1.153 292 P CA 1.471 64.555 63.100 -0.026 0.000 0.858 292 P CB 0.111 31.780 31.700 -0.051 0.000 0.789 293 R N 0.085 120.551 120.500 -0.056 0.000 2.168 293 R HA -0.187 4.201 4.340 0.081 0.000 0.242 293 R C 2.035 178.222 176.300 -0.189 0.000 1.123 293 R CA 2.184 58.220 56.100 -0.106 0.000 0.928 293 R CB -0.971 29.280 30.300 -0.082 0.000 0.873 293 R HN 0.279 nan 8.270 nan 0.000 0.434 294 D N -0.982 119.313 120.400 -0.175 0.000 2.310 294 D HA -0.090 4.599 4.640 0.081 0.000 0.212 294 D C 1.205 177.205 176.300 -0.500 0.000 0.965 294 D CA 1.219 55.031 54.000 -0.314 0.000 0.879 294 D CB 0.004 40.621 40.800 -0.305 0.000 0.921 294 D HN 0.498 nan 8.370 nan 0.000 0.510 295 H N -1.104 117.841 119.070 -0.208 0.000 2.705 295 H HA 0.194 4.773 4.556 0.039 0.000 0.269 295 H C 0.190 175.453 175.328 -0.108 0.000 0.998 295 H CA -0.068 55.867 56.048 -0.188 0.000 1.193 295 H CB 0.807 30.335 29.762 -0.391 0.000 1.485 295 H HN -0.144 nan 8.280 nan 0.000 0.521 296 V N 0.961 120.752 119.914 -0.204 0.000 2.581 296 V HA 0.355 4.524 4.120 0.081 0.000 0.303 296 V C -0.910 174.907 176.094 -0.461 0.000 1.041 296 V CA -0.763 61.427 62.300 -0.182 0.000 0.907 296 V CB 1.587 33.336 31.823 -0.124 0.000 0.994 296 V HN 0.051 nan 8.190 nan 0.000 0.442 297 F N 2.326 122.259 119.950 -0.028 0.000 2.573 297 F HA 0.612 5.184 4.527 0.074 0.000 0.316 297 F C -0.164 175.581 175.800 -0.091 0.000 1.148 297 F CA -0.624 57.350 58.000 -0.044 0.000 0.940 297 F CB 2.037 41.016 39.000 -0.035 0.000 1.214 297 F HN 0.576 nan 8.300 nan 0.000 0.448 298 Q N 1.800 121.656 119.800 0.094 0.000 2.347 298 Q HA 0.864 5.252 4.340 0.081 0.000 0.271 298 Q C -2.089 173.919 176.000 0.012 0.000 1.064 298 Q CA -1.139 54.668 55.803 0.008 0.000 0.800 298 Q CB 3.256 31.989 28.738 -0.007 0.000 1.304 298 Q HN 0.552 nan 8.270 nan 0.000 0.438 299 V N 2.711 122.600 119.914 -0.041 0.000 2.760 299 V HA 0.256 4.424 4.120 0.081 0.000 0.309 299 V C 0.009 176.052 176.094 -0.086 0.000 1.077 299 V CA -0.728 61.538 62.300 -0.056 0.000 0.910 299 V CB 2.085 33.864 31.823 -0.072 0.000 1.008 299 V HN 0.957 nan 8.190 nan 0.000 0.424 300 N N 3.967 122.637 118.700 -0.050 0.000 2.184 300 N HA -0.146 4.642 4.740 0.081 0.000 0.190 300 N C 0.242 175.711 175.510 -0.069 0.000 1.011 300 N CA 2.108 55.134 53.050 -0.039 0.000 0.867 300 N CB -0.268 38.212 38.487 -0.011 0.000 0.993 300 N HN 0.955 nan 8.380 nan 0.000 0.433 301 N N -2.436 116.199 118.700 -0.108 0.000 2.927 301 N HA 0.184 4.972 4.740 0.081 0.000 0.248 301 N C -0.229 175.172 175.510 -0.181 0.000 1.443 301 N CA -0.710 52.278 53.050 -0.103 0.000 0.870 301 N CB -0.077 38.427 38.487 0.029 0.000 1.444 301 N HN -0.290 nan 8.380 nan 0.000 0.519 302 F N -0.513 119.428 119.950 -0.015 0.000 2.293 302 F HA 0.074 4.650 4.527 0.081 0.000 0.300 302 F C 2.136 177.930 175.800 -0.010 0.000 1.086 302 F CA 0.950 58.931 58.000 -0.031 0.000 1.375 302 F CB 0.041 39.018 39.000 -0.038 0.000 1.045 302 F HN 0.740 nan 8.300 nan 0.000 0.516 303 E N 0.137 120.434 120.200 0.161 0.000 2.482 303 E HA 0.013 4.412 4.350 0.081 0.000 0.196 303 E C 1.734 178.377 176.600 0.072 0.000 1.047 303 E CA 0.535 57.007 56.400 0.119 0.000 0.869 303 E CB 0.039 29.812 29.700 0.122 0.000 0.836 303 E HN 0.309 nan 8.360 nan 0.000 0.520 304 A N 0.109 122.948 122.820 0.033 0.000 2.390 304 A HA 0.199 4.567 4.320 0.081 0.000 0.232 304 A C 1.684 179.270 177.584 0.003 0.000 1.233 304 A CA -0.338 51.708 52.037 0.015 0.000 0.907 304 A CB 0.004 19.004 19.000 -0.001 0.000 0.967 304 A HN 0.239 nan 8.150 nan 0.000 0.512 305 L N -0.646 120.568 121.223 -0.015 0.000 2.265 305 L HA -0.195 4.193 4.340 0.081 0.000 0.215 305 L C 2.093 179.076 176.870 0.190 0.000 1.117 305 L CA 1.053 55.855 54.840 -0.063 0.000 0.782 305 L CB -0.323 41.571 42.059 -0.275 0.000 0.914 305 L HN 0.198 nan 8.230 nan 0.000 0.441 306 K N -0.155 120.357 120.400 0.187 0.000 2.147 306 K HA -0.145 4.224 4.320 0.081 0.000 0.205 306 K C 2.147 178.802 176.600 0.091 0.000 1.049 306 K CA 1.743 58.123 56.287 0.154 0.000 0.936 306 K CB -1.111 31.444 32.500 0.091 0.000 0.722 306 K HN 0.470 nan 8.250 nan 0.000 0.446 307 T N -0.256 114.339 114.554 0.067 0.000 2.777 307 T HA -0.139 4.259 4.350 0.081 0.000 0.266 307 T C 1.738 176.459 174.700 0.036 0.000 1.040 307 T CA 1.338 63.464 62.100 0.043 0.000 1.141 307 T CB -0.425 68.464 68.868 0.035 0.000 0.868 307 T HN 0.246 nan 8.240 nan 0.000 0.444 308 I N 0.036 120.621 120.570 0.025 0.000 3.684 308 I HA 0.278 4.497 4.170 0.081 0.000 0.304 308 I C 2.269 178.334 176.117 -0.086 0.000 1.278 308 I CA -0.023 61.239 61.300 -0.063 0.000 1.272 308 I CB -0.994 36.905 38.000 -0.168 0.000 1.029 308 I HN 0.247 nan 8.210 nan 0.000 0.458 309 Q N 1.681 121.520 119.800 0.065 0.000 1.998 309 Q HA -0.298 4.091 4.340 0.081 0.000 0.209 309 Q C 1.891 177.815 176.000 -0.128 0.000 1.002 309 Q CA 2.483 58.274 55.803 -0.019 0.000 0.858 309 Q CB -0.160 28.508 28.738 -0.117 0.000 0.932 309 Q HN 0.642 nan 8.270 nan 0.000 0.416 310 N N 0.064 118.713 118.700 -0.086 0.000 2.104 310 N HA -0.189 4.600 4.740 0.081 0.000 0.190 310 N C 1.840 177.309 175.510 -0.068 0.000 1.024 310 N CA 1.687 54.693 53.050 -0.073 0.000 0.853 310 N CB -0.316 38.152 38.487 -0.031 0.000 1.008 310 N HN 0.506 nan 8.380 nan 0.000 0.424 311 Q N 0.601 120.375 119.800 -0.043 0.000 2.230 311 Q HA -0.071 4.318 4.340 0.081 0.000 0.202 311 Q C 2.084 178.069 176.000 -0.025 0.000 0.963 311 Q CA 0.713 56.526 55.803 0.017 0.000 0.866 311 Q CB -0.764 28.051 28.738 0.128 0.000 0.931 311 Q HN 0.326 nan 8.270 nan 0.000 0.452 312 L N 1.461 122.566 121.223 -0.197 0.000 1.993 312 L HA -0.031 4.357 4.340 0.081 0.000 0.206 312 L C 2.848 179.536 176.870 -0.304 0.000 1.074 312 L CA 1.967 56.619 54.840 -0.313 0.000 0.746 312 L CB -0.693 41.088 42.059 -0.464 0.000 0.896 312 L HN 0.170 nan 8.230 nan 0.000 0.435 313 R N -0.612 119.706 120.500 -0.302 0.000 2.196 313 R HA -0.259 4.129 4.340 0.081 0.000 0.259 313 R C 1.986 177.936 176.300 -0.584 0.000 1.154 313 R CA 2.231 58.078 56.100 -0.422 0.000 0.976 313 R CB -0.281 29.840 30.300 -0.298 0.000 0.888 313 R HN 0.510 nan 8.270 nan 0.000 0.453 314 E N 0.492 120.522 120.200 -0.283 0.000 2.033 314 E HA -0.122 4.276 4.350 0.081 0.000 0.189 314 E C 1.933 178.468 176.600 -0.108 0.000 0.979 314 E CA 1.071 57.392 56.400 -0.131 0.000 0.802 314 E CB -0.225 29.482 29.700 0.011 0.000 0.763 314 E HN 0.226 nan 8.360 nan 0.000 0.449 315 K N 1.184 121.525 120.400 -0.098 0.000 2.107 315 K HA -0.125 4.244 4.320 0.081 0.000 0.211 315 K C 2.088 178.638 176.600 -0.083 0.000 1.049 315 K CA 1.005 57.261 56.287 -0.052 0.000 0.927 315 K CB -0.573 31.913 32.500 -0.023 0.000 0.714 315 K HN 0.174 nan 8.250 nan 0.000 0.452 316 I N -0.326 120.094 120.570 -0.249 0.000 2.756 316 I HA -0.184 4.034 4.170 0.081 0.000 0.262 316 I C 1.066 177.140 176.117 -0.072 0.000 1.225 316 I CA 0.679 61.849 61.300 -0.216 0.000 1.472 316 I CB -0.122 37.679 38.000 -0.333 0.000 1.094 316 I HN 0.021 nan 8.210 nan 0.000 0.454 317 F N 0.525 120.454 119.950 -0.034 0.000 2.530 317 F HA 0.204 4.776 4.527 0.075 0.000 0.292 317 F C 2.465 178.235 175.800 -0.050 0.000 1.109 317 F CA 0.218 58.199 58.000 -0.032 0.000 1.450 317 F CB -0.938 38.053 39.000 -0.016 0.000 1.114 317 F HN -0.086 nan 8.300 nan 0.000 0.560 318 A N 0.048 122.949 122.820 0.135 0.000 2.248 318 A HA -0.008 4.360 4.320 0.081 0.000 0.210 318 A C 1.873 179.448 177.584 -0.014 0.000 1.174 318 A CA 0.899 52.970 52.037 0.056 0.000 0.750 318 A CB -0.946 18.084 19.000 0.050 0.000 0.780 318 A HN 0.235 nan 8.150 nan 0.000 0.478 319 I N -0.912 119.620 120.570 -0.063 0.000 3.603 319 I HA 0.031 4.250 4.170 0.081 0.000 0.297 319 I C 1.571 177.439 176.117 -0.415 0.000 1.269 319 I CA 0.913 62.059 61.300 -0.255 0.000 1.361 319 I CB -0.745 37.094 38.000 -0.270 0.000 1.063 319 I HN 0.460 nan 8.210 nan 0.000 0.448 320 E N 0.092 120.183 120.200 -0.182 0.000 2.940 320 E HA 0.421 4.819 4.350 0.081 0.000 0.203 320 E C 0.804 177.375 176.600 -0.048 0.000 0.995 320 E CA 0.411 56.734 56.400 -0.128 0.000 1.396 320 E CB 1.379 31.043 29.700 -0.059 0.000 1.310 320 E HN 0.294 nan 8.360 nan 0.000 0.613 321 G N 0.000 108.785 108.800 -0.025 0.000 5.446 321 G HA2 0.000 4.008 3.960 0.081 0.000 0.244 321 G HA3 0.000 4.008 3.960 0.081 0.000 0.244 321 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 321 G HN 0.000 nan 8.290 nan 0.000 0.925