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 1ohp_1_D DATA FIRST_RESID 201 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVENPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFIVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.282 176.300 -0.030 0.000 1.140 201 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 201 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 202 N N 2.476 121.158 118.700 -0.029 0.000 2.479 202 N HA 0.475 5.218 4.740 0.004 0.000 0.261 202 N C -0.792 174.684 175.510 -0.058 0.000 0.979 202 N CA 0.055 53.074 53.050 -0.052 0.000 0.930 202 N CB 2.253 40.703 38.487 -0.061 0.000 1.172 202 N HN 0.746 nan 8.380 nan 0.000 0.499 203 T N 0.241 114.769 114.554 -0.044 0.000 2.926 203 T HA 0.203 4.556 4.350 0.004 0.000 0.307 203 T C -1.696 172.968 174.700 -0.061 0.000 1.059 203 T CA -0.997 61.082 62.100 -0.036 0.000 1.122 203 T CB 1.369 70.226 68.868 -0.018 0.000 0.972 203 T HN 0.173 nan 8.240 nan 0.000 0.545 204 P HA -0.053 nan 4.420 nan 0.000 0.218 204 P C 1.467 178.708 177.300 -0.098 0.000 1.149 204 P CA 0.765 63.812 63.100 -0.087 0.000 0.817 204 P CB 0.114 31.780 31.700 -0.058 0.000 0.785 205 E N -0.919 119.244 120.200 -0.062 0.000 2.110 205 E HA -0.241 4.111 4.350 0.004 0.000 0.193 205 E C 1.998 178.557 176.600 -0.068 0.000 0.988 205 E CA 1.411 57.777 56.400 -0.057 0.000 0.804 205 E CB -0.870 28.814 29.700 -0.027 0.000 0.745 205 E HN 0.284 nan 8.360 nan 0.000 0.458 206 H N -0.291 118.697 119.070 -0.136 0.000 2.326 206 H HA 0.006 4.564 4.556 0.004 0.000 0.301 206 H C 1.884 177.077 175.328 -0.225 0.000 1.081 206 H CA 2.348 58.306 56.048 -0.150 0.000 1.334 206 H CB -0.149 29.520 29.762 -0.155 0.000 1.385 206 H HN 0.179 nan 8.280 nan 0.000 0.504 207 M N -0.587 118.714 119.600 -0.498 0.000 2.159 207 M HA -0.150 4.333 4.480 0.004 0.000 0.263 207 M C 2.080 178.173 176.300 -0.345 0.000 1.063 207 M CA 1.934 56.810 55.300 -0.706 0.000 1.110 207 M CB -0.124 32.021 32.600 -0.759 0.000 1.374 207 M HN 0.305 nan 8.290 nan 0.000 0.411 208 T N 0.819 115.220 114.554 -0.254 0.000 2.777 208 T HA -0.038 4.315 4.350 0.004 0.000 0.266 208 T C 1.947 176.527 174.700 -0.199 0.000 1.040 208 T CA 1.420 63.400 62.100 -0.200 0.000 1.141 208 T CB -0.272 68.510 68.868 -0.143 0.000 0.868 208 T HN 0.488 nan 8.240 nan 0.000 0.444 209 A N 1.043 123.747 122.820 -0.193 0.000 1.902 209 A HA -0.052 4.271 4.320 0.004 0.000 0.217 209 A C 2.568 180.059 177.584 -0.155 0.000 1.181 209 A CA 1.306 53.252 52.037 -0.152 0.000 0.623 209 A CB -1.037 17.891 19.000 -0.119 0.000 0.818 209 A HN 0.348 nan 8.150 nan 0.000 0.443 210 V N -0.396 119.390 119.914 -0.213 0.000 2.343 210 V HA -0.225 3.897 4.120 0.004 0.000 0.247 210 V C 2.577 178.654 176.094 -0.028 0.000 1.051 210 V CA 1.932 64.181 62.300 -0.085 0.000 1.036 210 V CB -0.665 31.167 31.823 0.016 0.000 0.654 210 V HN 0.380 nan 8.190 nan 0.000 0.451 211 V N -0.439 119.381 119.914 -0.157 0.000 2.295 211 V HA -0.326 3.797 4.120 0.004 0.000 0.246 211 V C 2.463 178.366 176.094 -0.318 0.000 1.049 211 V CA 2.107 64.153 62.300 -0.423 0.000 1.024 211 V CB -0.693 30.648 31.823 -0.802 0.000 0.648 211 V HN 0.591 nan 8.190 nan 0.000 0.447 212 Q N -0.567 119.091 119.800 -0.236 0.000 2.124 212 Q HA -0.234 4.109 4.340 0.004 0.000 0.202 212 Q C 2.494 178.445 176.000 -0.081 0.000 0.977 212 Q CA 1.637 57.343 55.803 -0.161 0.000 0.850 212 Q CB -0.236 28.427 28.738 -0.123 0.000 0.901 212 Q HN 0.516 nan 8.270 nan 0.000 0.429 213 R N -0.279 120.196 120.500 -0.042 0.000 2.092 213 R HA -0.173 4.170 4.340 0.004 0.000 0.231 213 R C 2.140 178.466 176.300 0.043 0.000 1.119 213 R CA 1.035 57.135 56.100 -0.001 0.000 0.970 213 R CB -0.160 30.145 30.300 0.009 0.000 0.864 213 R HN 0.274 nan 8.270 nan 0.000 0.440 214 Y N 0.571 120.833 120.300 -0.062 0.000 2.145 214 Y HA -0.218 4.334 4.550 0.003 0.000 0.286 214 Y C 1.936 177.827 175.900 -0.015 0.000 1.145 214 Y CA 1.655 59.750 58.100 -0.009 0.000 1.148 214 Y CB -0.377 38.130 38.460 0.079 0.000 0.981 214 Y HN -0.178 nan 8.280 nan 0.000 0.507 215 V N 0.498 120.380 119.914 -0.052 0.000 2.343 215 V HA -0.317 3.805 4.120 0.004 0.000 0.247 215 V C 2.675 178.713 176.094 -0.093 0.000 1.051 215 V CA 1.801 64.028 62.300 -0.123 0.000 1.036 215 V CB -1.541 30.217 31.823 -0.108 0.000 0.654 215 V HN 0.582 nan 8.190 nan 0.000 0.451 216 A N -0.047 122.734 122.820 -0.064 0.000 1.902 216 A HA -0.105 4.217 4.320 0.004 0.000 0.217 216 A C 2.431 179.986 177.584 -0.050 0.000 1.181 216 A CA 2.023 54.034 52.037 -0.043 0.000 0.623 216 A CB -0.782 18.199 19.000 -0.031 0.000 0.818 216 A HN 0.565 nan 8.150 nan 0.000 0.443 217 A N -0.277 122.503 122.820 -0.067 0.000 1.902 217 A HA -0.056 4.267 4.320 0.004 0.000 0.217 217 A C 2.177 179.706 177.584 -0.092 0.000 1.181 217 A CA 1.521 53.516 52.037 -0.070 0.000 0.623 217 A CB -0.605 18.353 19.000 -0.070 0.000 0.818 217 A HN 0.475 nan 8.150 nan 0.000 0.443 218 L N -0.290 120.842 121.223 -0.151 0.000 2.046 218 L HA -0.209 4.133 4.340 0.004 0.000 0.208 218 L C 2.402 179.252 176.870 -0.033 0.000 1.077 218 L CA 1.282 56.058 54.840 -0.107 0.000 0.747 218 L CB -0.618 41.355 42.059 -0.143 0.000 0.896 218 L HN 0.412 nan 8.230 nan 0.000 0.432 219 N N 0.162 118.846 118.700 -0.025 0.000 2.166 219 N HA -0.149 4.593 4.740 0.004 0.000 0.186 219 N C 1.644 177.154 175.510 0.000 0.000 1.019 219 N CA 1.604 54.655 53.050 0.002 0.000 0.856 219 N CB -0.075 38.414 38.487 0.004 0.000 0.993 219 N HN 0.320 nan 8.380 nan 0.000 0.426 220 A N 0.032 122.845 122.820 -0.011 0.000 2.251 220 A HA 0.343 4.665 4.320 0.004 0.000 0.209 220 A C 1.387 178.967 177.584 -0.006 0.000 1.187 220 A CA 0.745 52.778 52.037 -0.007 0.000 0.823 220 A CB -0.302 18.692 19.000 -0.010 0.000 0.846 220 A HN 0.302 nan 8.150 nan 0.000 0.486 221 G N 0.320 109.114 108.800 -0.009 0.000 2.249 221 G HA2 -0.279 3.684 3.960 0.004 0.000 0.273 221 G HA3 -0.279 3.684 3.960 0.004 0.000 0.273 221 G C -0.078 174.818 174.900 -0.007 0.000 1.036 221 G CA 0.510 45.607 45.100 -0.006 0.000 0.824 221 G HN 0.638 nan 8.290 nan 0.000 0.504 222 D N -0.026 120.365 120.400 -0.015 0.000 2.483 222 D HA 0.371 5.014 4.640 0.004 0.000 0.220 222 D C 1.625 177.917 176.300 -0.014 0.000 1.173 222 D CA -0.609 53.385 54.000 -0.011 0.000 0.964 222 D CB 0.209 41.002 40.800 -0.012 0.000 1.046 222 D HN 0.118 nan 8.370 nan 0.000 0.517 223 L N 3.363 124.585 121.223 -0.002 0.000 1.989 223 L HA -0.154 4.188 4.340 0.004 0.000 0.211 223 L C 1.296 178.169 176.870 0.005 0.000 1.071 223 L CA 1.980 56.825 54.840 0.007 0.000 0.749 223 L CB -0.462 41.612 42.059 0.025 0.000 0.890 223 L HN 0.271 nan 8.230 nan 0.000 0.431 224 D N -0.316 120.091 120.400 0.013 0.000 2.149 224 D HA -0.141 4.501 4.640 0.004 0.000 0.198 224 D C 2.127 178.442 176.300 0.024 0.000 0.990 224 D CA 1.410 55.423 54.000 0.021 0.000 0.839 224 D CB -0.615 40.197 40.800 0.020 0.000 0.948 224 D HN 0.558 nan 8.370 nan 0.000 0.460 225 G N 0.552 109.361 108.800 0.015 0.000 2.402 225 G HA2 -0.185 3.777 3.960 0.004 0.000 0.216 225 G HA3 -0.185 3.777 3.960 0.004 0.000 0.216 225 G C 1.789 176.707 174.900 0.031 0.000 1.162 225 G CA 0.323 45.435 45.100 0.020 0.000 0.777 225 G HN 0.268 nan 8.290 nan 0.000 0.539 226 I N 0.384 120.954 120.570 -0.000 0.000 2.142 226 I HA -0.154 4.018 4.170 0.004 0.000 0.240 226 I C 2.780 178.970 176.117 0.123 0.000 1.078 226 I CA 0.584 61.884 61.300 -0.001 0.000 1.343 226 I CB -0.411 37.437 38.000 -0.253 0.000 1.046 226 I HN 0.007 nan 8.210 nan 0.000 0.405 227 V N 1.310 121.264 119.914 0.067 0.000 2.392 227 V HA -0.317 3.806 4.120 0.004 0.000 0.249 227 V C 2.699 178.916 176.094 0.204 0.000 1.059 227 V CA 1.963 64.349 62.300 0.144 0.000 1.051 227 V CB -1.108 30.754 31.823 0.065 0.000 0.658 227 V HN 0.527 nan 8.190 nan 0.000 0.455 228 A N -0.373 122.521 122.820 0.123 0.000 2.070 228 A HA -0.111 4.211 4.320 0.004 0.000 0.220 228 A C 2.099 179.739 177.584 0.092 0.000 1.159 228 A CA 1.454 53.549 52.037 0.097 0.000 0.656 228 A CB -0.507 18.532 19.000 0.065 0.000 0.800 228 A HN 0.573 nan 8.150 nan 0.000 0.453 229 L N -2.004 119.270 121.223 0.085 0.000 2.478 229 L HA 0.117 4.459 4.340 0.004 0.000 0.223 229 L C 0.124 176.861 176.870 -0.222 0.000 1.140 229 L CA -0.135 54.669 54.840 -0.060 0.000 0.842 229 L CB -0.227 41.747 42.059 -0.142 0.000 0.953 229 L HN 0.274 nan 8.230 nan 0.000 0.452 230 F N 0.044 119.958 119.950 -0.060 0.000 2.399 230 F HA 0.525 5.054 4.527 0.002 0.000 0.328 230 F C 0.853 176.626 175.800 -0.045 0.000 1.084 230 F CA -0.897 57.050 58.000 -0.088 0.000 1.053 230 F CB 0.815 39.773 39.000 -0.071 0.000 1.209 230 F HN -0.210 nan 8.300 nan 0.000 0.502 231 A N 1.272 124.172 122.820 0.133 0.000 2.287 231 A HA 0.204 4.526 4.320 0.004 0.000 0.273 231 A C 0.917 178.557 177.584 0.094 0.000 1.091 231 A CA -0.522 51.564 52.037 0.082 0.000 0.817 231 A CB 0.189 19.215 19.000 0.042 0.000 1.069 231 A HN 0.822 nan 8.150 nan 0.000 0.492 232 D N 0.122 120.558 120.400 0.060 0.000 2.264 232 D HA -0.110 4.532 4.640 0.004 0.000 0.208 232 D C 0.152 176.470 176.300 0.030 0.000 0.966 232 D CA 1.598 55.624 54.000 0.044 0.000 0.864 232 D CB 0.053 40.872 40.800 0.032 0.000 0.933 232 D HN 0.713 nan 8.370 nan 0.000 0.499 233 D N -0.196 120.222 120.400 0.029 0.000 2.559 233 D HA 0.249 4.891 4.640 0.004 0.000 0.234 233 D C 0.297 176.606 176.300 0.015 0.000 1.226 233 D CA -0.441 53.568 54.000 0.015 0.000 0.830 233 D CB -0.242 40.565 40.800 0.011 0.000 1.028 233 D HN -0.069 nan 8.370 nan 0.000 0.492 234 A N -0.049 122.792 122.820 0.036 0.000 2.346 234 A HA 0.590 4.912 4.320 0.004 0.000 0.252 234 A C 0.258 177.841 177.584 -0.001 0.000 1.089 234 A CA -0.132 51.937 52.037 0.053 0.000 0.797 234 A CB 0.477 19.598 19.000 0.201 0.000 1.047 234 A HN 0.164 nan 8.150 nan 0.000 0.494 235 T N 0.326 114.874 114.554 -0.010 0.000 2.886 235 T HA 0.522 4.875 4.350 0.004 0.000 0.292 235 T C -0.995 173.654 174.700 -0.085 0.000 1.012 235 T CA -0.297 61.765 62.100 -0.063 0.000 0.982 235 T CB 1.442 70.274 68.868 -0.060 0.000 1.018 235 T HN 0.469 nan 8.240 nan 0.000 0.451 236 V N 2.826 122.635 119.914 -0.175 0.000 2.448 236 V HA 0.504 4.626 4.120 0.004 0.000 0.295 236 V C -0.161 175.760 176.094 -0.288 0.000 1.025 236 V CA -0.631 61.513 62.300 -0.260 0.000 0.859 236 V CB 1.714 33.235 31.823 -0.504 0.000 0.988 236 V HN 0.891 nan 8.190 nan 0.000 0.431 237 E N 4.242 124.316 120.200 -0.211 0.000 2.331 237 E HA 0.396 4.748 4.350 0.004 0.000 0.243 237 E C -0.984 175.537 176.600 -0.131 0.000 0.925 237 E CA -0.367 55.932 56.400 -0.169 0.000 0.760 237 E CB 0.917 30.558 29.700 -0.098 0.000 1.254 237 E HN 0.725 nan 8.360 nan 0.000 0.419 238 N N 4.999 123.586 118.700 -0.187 0.000 2.540 238 N HA 0.344 5.086 4.740 0.004 0.000 0.275 238 N C -2.707 172.838 175.510 0.058 0.000 1.053 238 N CA -1.448 51.606 53.050 0.006 0.000 0.876 238 N CB 1.476 39.960 38.487 -0.005 0.000 1.284 238 N HN 0.216 nan 8.380 nan 0.000 0.518 239 P HA 0.207 nan 4.420 nan 0.000 0.284 239 P C -0.459 176.733 177.300 -0.181 0.000 1.292 239 P CA -0.510 62.440 63.100 -0.251 0.000 0.800 239 P CB 0.967 32.059 31.700 -1.012 0.000 1.188 240 V N 0.195 120.013 119.914 -0.159 0.000 2.694 240 V HA 0.255 4.377 4.120 0.004 0.000 0.306 240 V C 1.750 177.765 176.094 -0.131 0.000 1.054 240 V CA 2.197 64.433 62.300 -0.105 0.000 1.161 240 V CB -0.441 31.342 31.823 -0.067 0.000 0.916 240 V HN 1.121 nan 8.190 nan 0.000 0.490 241 G N 3.549 112.290 108.800 -0.099 0.000 2.232 241 G HA2 -0.218 3.745 3.960 0.004 0.000 0.226 241 G HA3 -0.218 3.745 3.960 0.004 0.000 0.226 241 G C 0.332 175.181 174.900 -0.086 0.000 0.996 241 G CA 0.230 45.275 45.100 -0.091 0.000 0.626 241 G HN 1.220 nan 8.290 nan 0.000 0.509 242 S N -0.147 115.496 115.700 -0.095 0.000 2.707 242 S HA 0.633 5.105 4.470 0.004 0.000 0.276 242 S C 0.167 174.723 174.600 -0.073 0.000 1.179 242 S CA 0.209 58.362 58.200 -0.079 0.000 0.992 242 S CB 1.925 65.079 63.200 -0.076 0.000 1.030 242 S HN 0.655 nan 8.310 nan 0.000 0.554 243 E N 1.369 121.532 120.200 -0.062 0.000 2.415 243 E HA 0.171 4.523 4.350 0.004 0.000 0.260 243 E C -2.326 174.224 176.600 -0.082 0.000 1.016 243 E CA -1.518 54.846 56.400 -0.060 0.000 0.924 243 E CB -0.060 29.613 29.700 -0.045 0.000 0.961 243 E HN 0.323 nan 8.360 nan 0.000 0.459 244 P HA 0.053 nan 4.420 nan 0.000 0.268 244 P C -1.238 175.998 177.300 -0.107 0.000 1.204 244 P CA 0.231 63.269 63.100 -0.103 0.000 0.768 244 P CB 0.548 32.200 31.700 -0.080 0.000 0.842 245 R N 1.809 122.218 120.500 -0.151 0.000 2.288 245 R HA 0.538 4.880 4.340 0.004 0.000 0.326 245 R C -0.465 175.759 176.300 -0.127 0.000 0.959 245 R CA -0.293 55.724 56.100 -0.137 0.000 0.834 245 R CB 0.999 31.182 30.300 -0.195 0.000 1.157 245 R HN 0.394 nan 8.270 nan 0.000 0.470 246 S N 1.095 116.746 115.700 -0.082 0.000 2.566 246 S HA 0.885 5.358 4.470 0.004 0.000 0.298 246 S C -0.272 174.300 174.600 -0.047 0.000 1.083 246 S CA -0.501 57.659 58.200 -0.066 0.000 0.978 246 S CB 2.149 65.319 63.200 -0.050 0.000 1.073 246 S HN 0.904 nan 8.310 nan 0.000 0.491 247 G N 1.100 109.878 108.800 -0.038 0.000 2.675 247 G HA2 -0.137 3.825 3.960 0.004 0.000 0.686 247 G HA3 -0.137 3.825 3.960 0.004 0.000 0.686 247 G C 0.369 175.253 174.900 -0.025 0.000 1.215 247 G CA -0.296 44.791 45.100 -0.021 0.000 0.777 247 G HN 0.624 nan 8.290 nan 0.000 0.638 248 T N 1.290 115.839 114.554 -0.007 0.000 2.665 248 T HA -0.040 4.313 4.350 0.004 0.000 0.268 248 T C 2.943 177.642 174.700 -0.000 0.000 1.035 248 T CA 3.130 65.229 62.100 -0.002 0.000 1.151 248 T CB -0.495 68.383 68.868 0.016 0.000 0.862 248 T HN 1.717 nan 8.240 nan 0.000 0.438 249 A N 1.591 124.412 122.820 0.003 0.000 1.865 249 A HA 0.051 4.373 4.320 0.004 0.000 0.217 249 A C 2.682 180.272 177.584 0.010 0.000 1.191 249 A CA 2.121 54.163 52.037 0.008 0.000 0.623 249 A CB -1.248 17.755 19.000 0.005 0.000 0.826 249 A HN 0.539 nan 8.150 nan 0.000 0.444 250 A N -0.396 122.423 122.820 -0.002 0.000 1.930 250 A HA -0.041 4.282 4.320 0.004 0.000 0.217 250 A C 2.131 179.723 177.584 0.013 0.000 1.175 250 A CA 1.484 53.520 52.037 -0.001 0.000 0.627 250 A CB -0.575 18.410 19.000 -0.026 0.000 0.815 250 A HN 0.512 nan 8.150 nan 0.000 0.443 251 I N -1.221 119.338 120.570 -0.019 0.000 2.252 251 I HA -0.217 3.956 4.170 0.004 0.000 0.245 251 I C 2.712 178.915 176.117 0.143 0.000 1.102 251 I CA 1.451 62.745 61.300 -0.011 0.000 1.385 251 I CB -0.313 37.571 38.000 -0.192 0.000 1.064 251 I HN 0.363 nan 8.210 nan 0.000 0.414 252 R N 0.976 121.528 120.500 0.086 0.000 2.073 252 R HA -0.175 4.167 4.340 0.004 0.000 0.234 252 R C 2.230 178.590 176.300 0.100 0.000 1.134 252 R CA 1.419 57.582 56.100 0.105 0.000 0.952 252 R CB -0.018 30.315 30.300 0.055 0.000 0.850 252 R HN 0.287 nan 8.270 nan 0.000 0.433 253 E N 0.127 120.369 120.200 0.069 0.000 2.058 253 E HA -0.236 4.117 4.350 0.004 0.000 0.194 253 E C 1.748 178.367 176.600 0.033 0.000 0.997 253 E CA 1.225 57.651 56.400 0.043 0.000 0.801 253 E CB -0.470 29.252 29.700 0.037 0.000 0.746 253 E HN 0.325 nan 8.360 nan 0.000 0.450 254 F N 0.947 120.846 119.950 -0.085 0.000 2.069 254 F HA -0.271 4.257 4.527 0.003 0.000 0.298 254 F C 2.183 177.856 175.800 -0.212 0.000 1.113 254 F CA 1.582 59.472 58.000 -0.185 0.000 1.214 254 F CB -0.682 38.130 39.000 -0.314 0.000 0.978 254 F HN -0.023 nan 8.300 nan 0.000 0.474 255 Y N 0.001 120.208 120.300 -0.154 0.000 2.352 255 Y HA -0.035 4.518 4.550 0.005 0.000 0.292 255 Y C 2.540 178.323 175.900 -0.194 0.000 1.136 255 Y CA 0.927 58.890 58.100 -0.228 0.000 1.227 255 Y CB -0.911 37.548 38.460 -0.002 0.000 0.991 255 Y HN 0.198 nan 8.280 nan 0.000 0.545 256 A N 0.579 123.398 122.820 -0.001 0.000 1.873 256 A HA -0.217 4.105 4.320 0.004 0.000 0.215 256 A C 1.876 179.409 177.584 -0.085 0.000 1.186 256 A CA 2.093 54.118 52.037 -0.020 0.000 0.616 256 A CB -0.741 18.258 19.000 -0.002 0.000 0.823 256 A HN 0.448 nan 8.150 nan 0.000 0.442 257 N N 0.111 118.724 118.700 -0.144 0.000 2.244 257 N HA -0.057 4.685 4.740 0.004 0.000 0.183 257 N C 1.786 177.158 175.510 -0.229 0.000 1.016 257 N CA 1.436 54.389 53.050 -0.162 0.000 0.866 257 N CB -0.201 38.194 38.487 -0.154 0.000 0.980 257 N HN 0.392 nan 8.380 nan 0.000 0.430 258 S N 0.134 115.609 115.700 -0.374 0.000 2.423 258 S HA 0.081 4.553 4.470 0.004 0.000 0.231 258 S C 1.450 175.931 174.600 -0.198 0.000 1.014 258 S CA 0.577 58.547 58.200 -0.383 0.000 0.965 258 S CB -0.064 62.753 63.200 -0.638 0.000 0.785 258 S HN 0.278 nan 8.310 nan 0.000 0.495 259 L N 0.906 122.054 121.223 -0.126 0.000 2.612 259 L HA 0.149 4.491 4.340 0.004 0.000 0.230 259 L C 1.831 178.669 176.870 -0.054 0.000 1.140 259 L CA 0.069 54.874 54.840 -0.059 0.000 0.896 259 L CB -0.134 41.914 42.059 -0.018 0.000 1.065 259 L HN 0.068 nan 8.230 nan 0.000 0.447 260 K N 0.741 121.096 120.400 -0.076 0.000 2.063 260 K HA 0.007 4.329 4.320 0.004 0.000 0.208 260 K C 0.790 177.367 176.600 -0.038 0.000 1.048 260 K CA 1.047 57.303 56.287 -0.052 0.000 0.928 260 K CB -0.110 32.356 32.500 -0.056 0.000 0.713 260 K HN 0.284 nan 8.250 nan 0.000 0.442 261 L N 1.881 123.071 121.223 -0.055 0.000 2.322 261 L HA 0.282 4.624 4.340 0.004 0.000 0.279 261 L C -2.319 174.551 176.870 0.001 0.000 1.036 261 L CA -2.355 52.471 54.840 -0.025 0.000 0.807 261 L CB 1.276 43.303 42.059 -0.053 0.000 1.226 261 L HN -0.184 nan 8.230 nan 0.000 0.433 262 P HA 0.127 nan 4.420 nan 0.000 0.262 262 P C -1.035 176.323 177.300 0.097 0.000 1.199 262 P CA 0.277 63.409 63.100 0.053 0.000 0.763 262 P CB 0.344 32.075 31.700 0.052 0.000 0.790 263 L N 2.648 123.922 121.223 0.085 0.000 2.307 263 L HA 0.675 5.018 4.340 0.004 0.000 0.284 263 L C 0.350 177.283 176.870 0.106 0.000 1.023 263 L CA -0.937 53.981 54.840 0.129 0.000 0.810 263 L CB 1.786 43.913 42.059 0.113 0.000 1.231 263 L HN 0.275 nan 8.230 nan 0.000 0.423 264 A N 4.103 126.995 122.820 0.120 0.000 2.322 264 A HA 0.674 4.996 4.320 0.004 0.000 0.327 264 A C -0.541 177.109 177.584 0.110 0.000 1.394 264 A CA -0.435 51.654 52.037 0.088 0.000 0.921 264 A CB 0.602 19.642 19.000 0.065 0.000 1.153 264 A HN 0.412 nan 8.150 nan 0.000 0.523 265 V N 2.833 122.817 119.914 0.115 0.000 2.459 265 V HA 0.525 4.647 4.120 0.004 0.000 0.295 265 V C -0.131 176.052 176.094 0.148 0.000 1.029 265 V CA -0.422 61.984 62.300 0.177 0.000 0.874 265 V CB 1.352 33.284 31.823 0.182 0.000 0.985 265 V HN 0.930 nan 8.190 nan 0.000 0.438 266 E N 3.855 124.175 120.200 0.200 0.000 2.308 266 E HA 0.497 4.850 4.350 0.004 0.000 0.275 266 E C -1.355 175.375 176.600 0.216 0.000 0.890 266 E CA -0.821 55.669 56.400 0.149 0.000 0.754 266 E CB 2.789 32.545 29.700 0.094 0.000 1.207 266 E HN 0.505 nan 8.360 nan 0.000 0.426 267 L N 1.826 123.139 121.223 0.151 0.000 2.426 267 L HA 0.146 4.488 4.340 0.004 0.000 0.271 267 L C 1.369 178.325 176.870 0.143 0.000 1.169 267 L CA 0.338 55.285 54.840 0.179 0.000 0.836 267 L CB 0.468 42.563 42.059 0.061 0.000 1.112 267 L HN 0.785 nan 8.230 nan 0.000 0.465 268 T N -1.551 113.102 114.554 0.164 0.000 3.010 268 T HA 0.267 4.619 4.350 0.004 0.000 0.257 268 T C 0.467 175.213 174.700 0.076 0.000 1.020 268 T CA -0.174 61.986 62.100 0.100 0.000 0.938 268 T CB 0.490 69.410 68.868 0.086 0.000 1.049 268 T HN 0.616 nan 8.240 nan 0.000 0.522 269 Q N 0.711 120.565 119.800 0.090 0.000 2.685 269 Q HA 0.295 4.637 4.340 0.004 0.000 0.301 269 Q C -1.331 174.703 176.000 0.056 0.000 0.924 269 Q CA -1.112 54.729 55.803 0.063 0.000 0.755 269 Q CB 2.009 30.786 28.738 0.065 0.000 1.470 269 Q HN 0.569 nan 8.270 nan 0.000 0.434 270 E N 0.244 120.464 120.200 0.033 0.000 2.418 270 E HA 0.187 4.540 4.350 0.004 0.000 0.261 270 E C -0.541 176.074 176.600 0.025 0.000 1.070 270 E CA -0.242 56.167 56.400 0.015 0.000 0.931 270 E CB 0.551 30.254 29.700 0.005 0.000 0.954 270 E HN 0.161 nan 8.360 nan 0.000 0.439 271 V N 2.464 122.375 119.914 -0.005 0.000 2.686 271 V HA 0.148 4.271 4.120 0.004 0.000 0.295 271 V C 0.238 176.330 176.094 -0.003 0.000 1.055 271 V CA -0.324 61.974 62.300 -0.003 0.000 1.050 271 V CB 0.819 32.588 31.823 -0.090 0.000 0.984 271 V HN 0.577 nan 8.190 nan 0.000 0.482 272 R N 3.116 123.624 120.500 0.013 0.000 2.265 272 R HA 0.726 5.068 4.340 0.004 0.000 0.328 272 R C -0.391 175.900 176.300 -0.016 0.000 0.969 272 R CA 0.006 56.102 56.100 -0.007 0.000 0.832 272 R CB 1.525 31.819 30.300 -0.010 0.000 1.139 272 R HN 0.898 nan 8.270 nan 0.000 0.457 273 A N 2.073 124.877 122.820 -0.027 0.000 2.359 273 A HA 0.777 5.099 4.320 0.004 0.000 0.303 273 A C -1.368 176.200 177.584 -0.026 0.000 1.066 273 A CA -0.782 51.234 52.037 -0.034 0.000 0.730 273 A CB 1.658 20.613 19.000 -0.076 0.000 1.211 273 A HN 0.492 nan 8.150 nan 0.000 0.439 274 V N 1.847 121.756 119.914 -0.008 0.000 3.167 274 V HA 0.686 4.809 4.120 0.004 0.000 0.293 274 V C 0.546 176.654 176.094 0.023 0.000 1.379 274 V CA 0.897 63.198 62.300 0.001 0.000 1.019 274 V CB 1.342 33.169 31.823 0.008 0.000 1.115 274 V HN 3.022 nan 8.190 nan 0.000 0.442 275 A N 4.813 127.645 122.820 0.019 0.000 5.382 275 A HA -0.235 4.088 4.320 0.004 0.000 0.307 275 A C 0.592 178.201 177.584 0.043 0.000 1.937 275 A CA 1.606 53.664 52.037 0.035 0.000 0.715 275 A CB -1.657 17.377 19.000 0.056 0.000 1.293 275 A HN 1.446 nan 8.150 nan 0.000 0.374 276 N N 2.058 120.813 118.700 0.091 0.000 2.401 276 N HA 0.324 5.067 4.740 0.004 0.000 0.264 276 N C -0.521 175.152 175.510 0.272 0.000 1.238 276 N CA 0.500 53.634 53.050 0.140 0.000 0.889 276 N CB 0.742 39.319 38.487 0.151 0.000 1.196 276 N HN 0.667 nan 8.380 nan 0.000 0.511 277 E N 0.153 120.490 120.200 0.229 0.000 2.393 277 E HA 0.795 5.147 4.350 0.004 0.000 0.273 277 E C -1.135 175.603 176.600 0.229 0.000 0.918 277 E CA -1.027 55.575 56.400 0.337 0.000 0.773 277 E CB 2.537 32.441 29.700 0.340 0.000 1.275 277 E HN 0.114 nan 8.360 nan 0.000 0.451 278 A N 0.805 123.799 122.820 0.290 0.000 2.520 278 A HA 0.845 5.167 4.320 0.004 0.000 0.298 278 A C -1.620 175.988 177.584 0.040 0.000 1.051 278 A CA -0.411 51.711 52.037 0.141 0.000 0.690 278 A CB 1.778 20.889 19.000 0.185 0.000 1.281 278 A HN 0.567 nan 8.150 nan 0.000 0.402 279 A N 0.953 123.754 122.820 -0.031 0.000 2.414 279 A HA 0.974 5.296 4.320 0.004 0.000 0.306 279 A C -0.980 176.657 177.584 0.088 0.000 1.054 279 A CA -0.517 51.454 52.037 -0.109 0.000 0.724 279 A CB 0.842 19.687 19.000 -0.257 0.000 1.267 279 A HN 1.977 nan 8.150 nan 0.000 0.418 280 F N -0.704 119.196 119.950 -0.082 0.000 2.641 280 F HA 0.832 5.361 4.527 0.004 0.000 0.308 280 F C -0.213 175.696 175.800 0.182 0.000 1.105 280 F CA -1.054 56.938 58.000 -0.013 0.000 0.964 280 F CB 1.240 40.168 39.000 -0.120 0.000 1.294 280 F HN 0.805 nan 8.300 nan 0.000 0.442 281 A N 3.025 126.048 122.820 0.339 0.000 2.305 281 A HA 0.923 5.245 4.320 0.004 0.000 0.322 281 A C -1.092 176.801 177.584 0.515 0.000 1.187 281 A CA -0.502 51.720 52.037 0.308 0.000 0.825 281 A CB 0.362 19.454 19.000 0.154 0.000 1.164 281 A HN 1.316 nan 8.150 nan 0.000 0.498 282 F N 0.891 120.916 119.950 0.125 0.000 2.877 282 F HA 0.781 5.311 4.527 0.005 0.000 0.319 282 F C -1.178 174.675 175.800 0.088 0.000 1.174 282 F CA -1.401 56.686 58.000 0.145 0.000 0.903 282 F CB 1.199 40.359 39.000 0.268 0.000 1.357 282 F HN 0.551 nan 8.300 nan 0.000 0.472 283 I N 0.735 121.354 120.570 0.081 0.000 2.730 283 I HA 0.815 4.987 4.170 0.004 0.000 0.298 283 I C -1.675 174.483 176.117 0.067 0.000 1.089 283 I CA -1.321 59.935 61.300 -0.074 0.000 1.041 283 I CB 1.442 39.426 38.000 -0.026 0.000 1.235 283 I HN 0.560 nan 8.210 nan 0.000 0.423 284 V N 3.594 123.501 119.914 -0.012 0.000 2.443 284 V HA 0.513 4.636 4.120 0.004 0.000 0.293 284 V C 0.054 176.169 176.094 0.036 0.000 1.021 284 V CA -0.196 62.169 62.300 0.108 0.000 0.848 284 V CB 1.552 33.466 31.823 0.152 0.000 0.998 284 V HN 0.900 nan 8.190 nan 0.000 0.424 285 S N 5.446 121.174 115.700 0.048 0.000 2.503 285 S HA 0.945 5.417 4.470 0.004 0.000 0.301 285 S C -0.743 173.886 174.600 0.047 0.000 1.087 285 S CA -0.517 57.632 58.200 -0.086 0.000 1.042 285 S CB 1.511 64.675 63.200 -0.060 0.000 1.043 285 S HN 0.692 nan 8.310 nan 0.000 0.489 286 F N -0.447 119.521 119.950 0.030 0.000 2.779 286 F HA 0.763 5.293 4.527 0.004 0.000 0.316 286 F C -0.945 174.890 175.800 0.057 0.000 1.164 286 F CA -1.148 56.877 58.000 0.042 0.000 0.924 286 F CB 1.138 40.166 39.000 0.047 0.000 1.348 286 F HN 0.504 nan 8.300 nan 0.000 0.467 287 E N 0.371 120.806 120.200 0.392 0.000 2.248 287 E HA 0.495 4.848 4.350 0.004 0.000 0.267 287 E C -2.435 174.387 176.600 0.370 0.000 0.877 287 E CA -0.891 55.674 56.400 0.275 0.000 0.759 287 E CB 2.561 32.340 29.700 0.131 0.000 1.182 287 E HN 0.728 nan 8.360 nan 0.000 0.418 288 Y N 4.075 124.490 120.300 0.192 0.000 2.307 288 Y HA 0.149 4.701 4.550 0.004 0.000 0.323 288 Y C -0.900 175.051 175.900 0.085 0.000 1.100 288 Y CA -0.459 57.722 58.100 0.135 0.000 1.140 288 Y CB 1.058 39.618 38.460 0.167 0.000 1.159 288 Y HN 0.616 nan 8.280 nan 0.000 0.436 289 Q N 4.161 123.886 119.800 -0.126 0.000 2.478 289 Q HA -0.193 4.150 4.340 0.004 0.000 0.286 289 Q C 1.061 177.082 176.000 0.035 0.000 1.299 289 Q CA 1.495 57.269 55.803 -0.049 0.000 0.826 289 Q CB -1.708 27.069 28.738 0.064 0.000 1.199 289 Q HN 1.610 nan 8.270 nan 0.000 0.451 290 G N 0.095 108.912 108.800 0.029 0.000 2.189 290 G HA2 -0.389 3.573 3.960 0.004 0.000 0.267 290 G HA3 -0.389 3.573 3.960 0.004 0.000 0.267 290 G C 0.118 175.051 174.900 0.055 0.000 0.975 290 G CA 0.682 45.803 45.100 0.035 0.000 0.644 290 G HN 0.422 nan 8.290 nan 0.000 0.537 291 R N 0.730 121.286 120.500 0.094 0.000 2.255 291 R HA 0.535 4.877 4.340 0.004 0.000 0.326 291 R C 0.026 176.373 176.300 0.079 0.000 0.986 291 R CA -0.666 55.487 56.100 0.088 0.000 0.847 291 R CB 0.440 30.811 30.300 0.119 0.000 1.111 291 R HN 0.195 nan 8.270 nan 0.000 0.452 292 K N 2.561 122.971 120.400 0.017 0.000 2.172 292 K HA 0.281 4.604 4.320 0.004 0.000 0.276 292 K C -0.715 175.803 176.600 -0.137 0.000 1.013 292 K CA -0.370 55.888 56.287 -0.048 0.000 0.913 292 K CB 1.984 34.457 32.500 -0.045 0.000 1.055 292 K HN 0.510 nan 8.250 nan 0.000 0.461 293 T N 1.034 115.376 114.554 -0.353 0.000 2.893 293 T HA 0.376 4.728 4.350 0.004 0.000 0.291 293 T C -0.983 173.402 174.700 -0.526 0.000 1.028 293 T CA -0.685 61.132 62.100 -0.472 0.000 0.995 293 T CB 1.746 70.189 68.868 -0.709 0.000 1.051 293 T HN 0.175 nan 8.240 nan 0.000 0.470 294 V N 3.012 122.762 119.914 -0.273 0.000 2.380 294 V HA 0.393 4.516 4.120 0.004 0.000 0.286 294 V C -0.335 175.725 176.094 -0.058 0.000 1.015 294 V CA -0.771 61.427 62.300 -0.170 0.000 0.834 294 V CB 1.537 33.307 31.823 -0.089 0.000 1.009 294 V HN 0.734 nan 8.190 nan 0.000 0.428 295 V N 3.793 123.632 119.914 -0.125 0.000 2.439 295 V HA 0.728 4.850 4.120 0.004 0.000 0.282 295 V C 0.600 176.587 176.094 -0.180 0.000 1.039 295 V CA -0.273 61.950 62.300 -0.129 0.000 0.913 295 V CB 1.680 33.361 31.823 -0.237 0.000 0.983 295 V HN 0.942 nan 8.190 nan 0.000 0.460 296 A N 7.578 130.334 122.820 -0.108 0.000 2.644 296 A HA 0.826 5.148 4.320 0.004 0.000 0.343 296 A C -2.695 174.761 177.584 -0.214 0.000 1.324 296 A CA -1.377 50.557 52.037 -0.171 0.000 0.846 296 A CB 0.438 19.433 19.000 -0.010 0.000 1.128 296 A HN 0.646 nan 8.150 nan 0.000 0.484 297 P HA 0.699 nan 4.420 nan 0.000 0.289 297 P C -0.668 176.502 177.300 -0.216 0.000 1.300 297 P CA -0.744 62.195 63.100 -0.268 0.000 0.828 297 P CB 1.206 32.721 31.700 -0.308 0.000 1.235 298 I N 0.512 121.095 120.570 0.021 0.000 2.447 298 I HA 0.307 4.480 4.170 0.004 0.000 0.287 298 I C -0.706 175.446 176.117 0.059 0.000 1.023 298 I CA -0.526 60.802 61.300 0.048 0.000 1.083 298 I CB 1.704 39.724 38.000 0.034 0.000 1.245 298 I HN 0.109 nan 8.210 nan 0.000 0.434 299 D N 4.028 124.329 120.400 -0.164 0.000 2.193 299 D HA 0.329 4.971 4.640 0.004 0.000 0.249 299 D C -0.645 175.521 176.300 -0.224 0.000 1.034 299 D CA 0.096 53.950 54.000 -0.245 0.000 0.902 299 D CB 1.159 41.514 40.800 -0.741 0.000 1.182 299 D HN 0.307 nan 8.370 nan 0.000 0.436 300 H N 2.669 121.754 119.070 0.025 0.000 2.727 300 H HA 0.303 4.861 4.556 0.004 0.000 0.330 300 H C -1.275 174.263 175.328 0.349 0.000 0.986 300 H CA -0.505 55.613 56.048 0.117 0.000 1.251 300 H CB 0.068 29.883 29.762 0.089 0.000 1.493 300 H HN 0.138 nan 8.280 nan 0.000 0.515 301 F N 3.170 123.309 119.950 0.315 0.000 2.450 301 F HA 0.485 5.015 4.527 0.004 0.000 0.332 301 F C 0.646 176.553 175.800 0.179 0.000 1.093 301 F CA -0.837 57.225 58.000 0.104 0.000 1.003 301 F CB 1.324 40.317 39.000 -0.012 0.000 1.151 301 F HN 0.420 nan 8.300 nan 0.000 0.474 302 R N 2.539 123.099 120.500 0.101 0.000 2.534 302 R HA 0.638 4.980 4.340 0.004 0.000 0.301 302 R C -1.914 174.354 176.300 -0.052 0.000 0.961 302 R CA -0.384 55.799 56.100 0.138 0.000 0.871 302 R CB 1.039 31.371 30.300 0.053 0.000 1.170 302 R HN 0.427 nan 8.270 nan 0.000 0.446 303 F N 2.189 122.181 119.950 0.070 0.000 2.507 303 F HA 0.393 4.921 4.527 0.002 0.000 0.327 303 F C 0.767 176.589 175.800 0.038 0.000 1.068 303 F CA -0.658 57.368 58.000 0.045 0.000 0.965 303 F CB 1.614 40.663 39.000 0.081 0.000 1.192 303 F HN 0.611 nan 8.300 nan 0.000 0.476 304 N N -0.416 118.409 118.700 0.208 0.000 2.643 304 N HA 0.405 5.148 4.740 0.004 0.000 0.305 304 N C 0.992 176.576 175.510 0.123 0.000 1.283 304 N CA -0.481 52.643 53.050 0.125 0.000 0.946 304 N CB 0.982 39.512 38.487 0.071 0.000 1.149 304 N HN 0.666 nan 8.380 nan 0.000 0.600 305 G N -0.991 107.851 108.800 0.071 0.000 2.448 305 G HA2 -0.156 3.806 3.960 0.004 0.000 0.219 305 G HA3 -0.156 3.806 3.960 0.004 0.000 0.219 305 G C 1.161 176.076 174.900 0.026 0.000 1.127 305 G CA 0.694 45.820 45.100 0.043 0.000 0.766 305 G HN 0.703 nan 8.290 nan 0.000 0.552 306 A N -0.252 122.593 122.820 0.040 0.000 2.259 306 A HA 0.478 4.800 4.320 0.004 0.000 0.208 306 A C 1.990 179.597 177.584 0.039 0.000 1.201 306 A CA 1.169 53.220 52.037 0.023 0.000 0.824 306 A CB -0.495 18.524 19.000 0.032 0.000 0.838 306 A HN 1.508 nan 8.150 nan 0.000 0.485 307 G N -0.700 108.164 108.800 0.106 0.000 2.148 307 G HA2 -0.231 3.731 3.960 0.004 0.000 0.254 307 G HA3 -0.231 3.731 3.960 0.004 0.000 0.254 307 G C 0.106 175.303 174.900 0.493 0.000 0.981 307 G CA 0.509 45.769 45.100 0.268 0.000 0.670 307 G HN 0.395 nan 8.290 nan 0.000 0.528 308 K N 0.167 120.724 120.400 0.262 0.000 2.110 308 K HA 0.606 4.928 4.320 0.004 0.000 0.263 308 K C 0.568 177.101 176.600 -0.111 0.000 0.975 308 K CA -0.763 55.580 56.287 0.094 0.000 0.895 308 K CB 1.980 34.505 32.500 0.041 0.000 1.060 308 K HN 0.085 nan 8.250 nan 0.000 0.448 309 V N 3.012 122.639 119.914 -0.479 0.000 2.508 309 V HA 0.008 4.130 4.120 0.004 0.000 0.281 309 V C 1.406 177.267 176.094 -0.388 0.000 1.041 309 V CA -0.141 61.661 62.300 -0.831 0.000 1.016 309 V CB 0.864 31.828 31.823 -1.431 0.000 0.984 309 V HN 0.658 nan 8.190 nan 0.000 0.478 310 V N 1.327 121.082 119.914 -0.265 0.000 3.621 310 V HA 0.389 4.512 4.120 0.004 0.000 0.263 310 V C 0.648 176.703 176.094 -0.066 0.000 1.272 310 V CA 0.522 62.772 62.300 -0.084 0.000 1.080 310 V CB 0.698 32.497 31.823 -0.040 0.000 0.816 310 V HN 0.696 nan 8.190 nan 0.000 0.451 311 S N 1.094 116.707 115.700 -0.145 0.000 2.614 311 S HA 0.703 5.175 4.470 0.004 0.000 0.275 311 S C -1.188 173.313 174.600 -0.164 0.000 1.161 311 S CA -0.436 57.704 58.200 -0.100 0.000 0.969 311 S CB 1.654 64.807 63.200 -0.077 0.000 1.059 311 S HN 0.300 nan 8.310 nan 0.000 0.482 312 M N 5.347 124.896 119.600 -0.086 0.000 2.053 312 M HA 0.482 4.964 4.480 0.004 0.000 0.297 312 M C -1.536 174.797 176.300 0.055 0.000 0.921 312 M CA -0.163 55.089 55.300 -0.080 0.000 0.918 312 M CB 0.912 33.498 32.600 -0.023 0.000 1.499 312 M HN 0.752 nan 8.290 nan 0.000 0.422 313 R N 2.866 123.445 120.500 0.132 0.000 2.393 313 R HA 0.747 5.089 4.340 0.004 0.000 0.315 313 R C -0.523 175.895 176.300 0.197 0.000 0.952 313 R CA -0.527 55.638 56.100 0.108 0.000 0.842 313 R CB 1.747 32.072 30.300 0.041 0.000 1.163 313 R HN 0.728 nan 8.270 nan 0.000 0.450 314 A N 4.621 127.576 122.820 0.225 0.000 2.260 314 A HA 0.317 4.639 4.320 0.004 0.000 0.312 314 A C -0.453 177.318 177.584 0.312 0.000 1.321 314 A CA -0.534 51.716 52.037 0.355 0.000 0.928 314 A CB 0.337 19.656 19.000 0.532 0.000 1.158 314 A HN 0.728 nan 8.150 nan 0.000 0.542 315 L N 4.766 126.143 121.223 0.257 0.000 2.255 315 L HA 0.712 5.054 4.340 0.004 0.000 0.289 315 L C -1.285 175.737 176.870 0.253 0.000 1.046 315 L CA -0.469 54.462 54.840 0.153 0.000 0.816 315 L CB 0.077 42.196 42.059 0.100 0.000 1.197 315 L HN 0.732 nan 8.230 nan 0.000 0.427 316 F N 2.543 122.496 119.950 0.005 0.000 2.635 316 F HA 0.814 5.343 4.527 0.004 0.000 0.314 316 F C -0.307 175.483 175.800 -0.016 0.000 1.119 316 F CA -0.775 57.216 58.000 -0.015 0.000 1.000 316 F CB 0.523 39.507 39.000 -0.027 0.000 1.278 316 F HN 0.336 nan 8.300 nan 0.000 0.446 317 G N 1.328 110.142 108.800 0.024 0.000 2.820 317 G HA2 0.449 4.411 3.960 0.004 0.000 0.291 317 G HA3 0.449 4.411 3.960 0.004 0.000 0.291 317 G C 0.166 175.072 174.900 0.009 0.000 1.323 317 G CA -0.320 44.743 45.100 -0.061 0.000 1.055 317 G HN 0.956 nan 8.290 nan 0.000 0.520 318 E N -0.282 119.901 120.200 -0.027 0.000 2.118 318 E HA -0.168 4.184 4.350 0.004 0.000 0.195 318 E C 1.489 178.045 176.600 -0.075 0.000 0.992 318 E CA 0.909 57.293 56.400 -0.026 0.000 0.804 318 E CB -0.045 29.635 29.700 -0.032 0.000 0.741 318 E HN 0.192 nan 8.360 nan 0.000 0.458 319 K N 0.698 121.057 120.400 -0.069 0.000 2.442 319 K HA -0.040 4.282 4.320 0.004 0.000 0.198 319 K C 0.622 177.093 176.600 -0.214 0.000 1.042 319 K CA 0.878 57.104 56.287 -0.102 0.000 0.958 319 K CB -0.191 32.292 32.500 -0.029 0.000 0.766 319 K HN 0.328 nan 8.250 nan 0.000 0.474 320 N N -0.103 118.506 118.700 -0.152 0.000 2.230 320 N HA 0.147 4.890 4.740 0.004 0.000 0.202 320 N C -0.303 175.041 175.510 -0.276 0.000 1.119 320 N CA -0.027 52.948 53.050 -0.125 0.000 0.851 320 N CB 0.594 39.142 38.487 0.102 0.000 0.990 320 N HN 0.004 nan 8.380 nan 0.000 0.497 321 I N 1.455 121.803 120.570 -0.369 0.000 2.359 321 I HA 0.214 4.386 4.170 0.004 0.000 0.284 321 I C -0.689 175.200 176.117 -0.379 0.000 1.018 321 I CA -0.616 60.551 61.300 -0.221 0.000 1.173 321 I CB 0.391 38.375 38.000 -0.026 0.000 1.326 321 I HN 0.092 nan 8.210 nan 0.000 0.462 322 H N 3.922 122.961 119.070 -0.052 0.000 2.533 322 H HA 0.672 5.230 4.556 0.004 0.000 0.343 322 H C 0.065 175.345 175.328 -0.080 0.000 1.160 322 H CA -0.760 55.255 56.048 -0.055 0.000 1.218 322 H CB 1.363 31.091 29.762 -0.057 0.000 1.566 322 H HN 0.631 nan 8.280 nan 0.000 0.522 323 A N 1.279 124.138 122.820 0.065 0.000 2.366 323 A HA 0.440 4.762 4.320 0.004 0.000 0.272 323 A C 1.481 179.065 177.584 -0.001 0.000 1.135 323 A CA 0.174 52.216 52.037 0.009 0.000 0.804 323 A CB -0.052 18.956 19.000 0.014 0.000 1.064 323 A HN 0.969 nan 8.150 nan 0.000 0.499 324 G N 1.546 110.322 108.800 -0.039 0.000 2.437 324 G HA2 0.468 4.431 3.960 0.004 0.000 0.212 324 G HA3 0.468 4.431 3.960 0.004 0.000 0.212 324 G C 0.962 175.847 174.900 -0.026 0.000 1.174 324 G CA 1.025 46.098 45.100 -0.045 0.000 0.811 324 G HN 2.374 nan 8.290 nan 0.000 0.537 325 A N 0.000 122.810 122.820 -0.017 0.000 2.254 325 A HA 0.000 4.322 4.320 0.004 0.000 0.244 325 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 325 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486