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 1qfw_1_I DATA FIRST_RESID 201 DATA SEQUENCE QVQLQESGGH LVKPGGSLKL ScAASGFAFS SFDMSWIRQT PEKRLEWVAS DATA SEQUENCE ITNVGTYTYY PGSVKGRFSI SRDNARNTLN LQMSSLRSED TALYFcARQG DATA SEQUENCE TAAQPYWYFD VWGAGTTVTV S 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.055 176.000 0.091 0.000 1.003 201 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 201 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 202 V N 0.576 120.555 119.914 0.107 0.000 2.743 202 V HA 0.331 4.451 4.120 0.000 0.000 0.356 202 V C 0.336 176.546 176.094 0.194 0.000 1.594 202 V CA -0.381 62.038 62.300 0.199 0.000 1.652 202 V CB -0.774 31.121 31.823 0.121 0.000 1.389 202 V HN 0.150 nan 8.190 nan 0.000 0.514 203 Q N 1.281 121.168 119.800 0.145 0.000 2.394 203 Q HA 0.387 4.727 4.340 0.000 0.000 0.303 203 Q C -0.600 175.502 176.000 0.171 0.000 1.117 203 Q CA 0.504 56.378 55.803 0.119 0.000 0.966 203 Q CB 0.739 29.520 28.738 0.072 0.000 1.275 203 Q HN 0.599 nan 8.270 nan 0.000 0.429 204 L N 2.326 123.627 121.223 0.129 0.000 2.673 204 L HA 0.167 4.507 4.340 0.000 0.000 0.255 204 L C -1.624 175.300 176.870 0.089 0.000 1.015 204 L CA 0.170 55.089 54.840 0.130 0.000 0.930 204 L CB 1.419 43.567 42.059 0.148 0.000 1.185 204 L HN 0.721 nan 8.230 nan 0.000 0.457 205 Q N 1.558 121.396 119.800 0.062 0.000 2.377 205 Q HA 0.853 5.193 4.340 0.000 0.000 0.271 205 Q C -1.164 174.870 176.000 0.056 0.000 1.077 205 Q CA -0.819 55.023 55.803 0.067 0.000 0.820 205 Q CB 2.688 31.462 28.738 0.060 0.000 1.347 205 Q HN 0.447 nan 8.270 nan 0.000 0.444 206 E N 0.950 121.200 120.200 0.082 0.000 2.232 206 E HA 0.717 5.067 4.350 0.000 0.000 0.265 206 E C -1.160 175.501 176.600 0.102 0.000 1.001 206 E CA -0.810 55.661 56.400 0.118 0.000 0.870 206 E CB 2.122 31.939 29.700 0.194 0.000 1.175 206 E HN 0.525 nan 8.360 nan 0.000 0.407 207 S N -0.287 115.480 115.700 0.111 0.000 2.537 207 S HA 0.648 5.118 4.470 0.000 0.000 0.271 207 S C -1.256 173.368 174.600 0.039 0.000 1.148 207 S CA -0.007 58.230 58.200 0.062 0.000 0.868 207 S CB 1.221 64.447 63.200 0.042 0.000 1.115 207 S HN 1.093 nan 8.310 nan 0.000 0.461 208 G N 1.697 110.493 108.800 -0.006 0.000 2.740 208 G HA2 0.402 4.362 3.960 0.000 0.000 0.267 208 G HA3 0.402 4.362 3.960 0.000 0.000 0.267 208 G C -0.080 174.739 174.900 -0.135 0.000 0.971 208 G CA -0.214 44.838 45.100 -0.080 0.000 1.288 208 G HN 1.340 nan 8.290 nan 0.000 0.615 209 G N 1.408 110.138 108.800 -0.117 0.000 2.659 209 G HA2 0.924 4.884 3.960 0.000 0.000 0.291 209 G HA3 0.924 4.884 3.960 0.000 0.000 0.291 209 G C -1.050 173.845 174.900 -0.008 0.000 1.379 209 G CA 0.428 45.460 45.100 -0.113 0.000 1.254 209 G HN 2.317 nan 8.290 nan 0.000 0.590 210 H N 0.228 119.272 119.070 -0.043 0.000 3.037 210 H HA 0.468 5.024 4.556 0.000 0.000 0.336 210 H C -1.123 174.189 175.328 -0.027 0.000 1.323 210 H CA -1.498 54.534 56.048 -0.027 0.000 1.159 210 H CB 0.546 30.293 29.762 -0.024 0.000 1.882 210 H HN 0.477 nan 8.280 nan 0.000 0.535 211 L N 2.511 123.873 121.223 0.232 0.000 2.825 211 L HA 0.138 4.478 4.340 0.000 0.000 0.278 211 L C 0.209 177.180 176.870 0.169 0.000 1.125 211 L CA 0.167 55.086 54.840 0.132 0.000 1.023 211 L CB -0.508 41.573 42.059 0.036 0.000 1.377 211 L HN 0.546 nan 8.230 nan 0.000 0.471 212 V N 1.526 121.520 119.914 0.133 0.000 2.973 212 V HA 0.587 4.707 4.120 0.000 0.000 0.314 212 V C -0.207 175.918 176.094 0.051 0.000 1.066 212 V CA -1.179 61.179 62.300 0.097 0.000 1.021 212 V CB 1.700 33.548 31.823 0.040 0.000 1.076 212 V HN 0.631 nan 8.190 nan 0.000 0.462 213 K N 1.207 121.630 120.400 0.038 0.000 2.123 213 K HA 0.661 4.981 4.320 0.000 0.000 0.259 213 K C -2.973 173.640 176.600 0.022 0.000 0.960 213 K CA -2.168 54.134 56.287 0.025 0.000 0.872 213 K CB 0.181 32.691 32.500 0.017 0.000 1.079 213 K HN 0.411 nan 8.250 nan 0.000 0.440 214 P HA 0.021 nan 4.420 nan 0.000 0.258 214 P C 0.477 177.788 177.300 0.018 0.000 1.187 214 P CA 1.119 64.233 63.100 0.023 0.000 0.767 214 P CB 0.346 32.059 31.700 0.022 0.000 0.770 215 G N 2.314 111.125 108.800 0.019 0.000 2.201 215 G HA2 -0.115 3.845 3.960 0.000 0.000 0.212 215 G HA3 -0.115 3.845 3.960 0.000 0.000 0.212 215 G C 0.531 175.435 174.900 0.007 0.000 0.994 215 G CA -0.326 44.782 45.100 0.013 0.000 0.644 215 G HN 0.843 nan 8.290 nan 0.000 0.508 216 G N -0.102 108.701 108.800 0.005 0.000 2.504 216 G HA2 0.591 4.551 3.960 0.000 0.000 0.288 216 G HA3 0.591 4.551 3.960 0.000 0.000 0.288 216 G C -0.102 174.780 174.900 -0.030 0.000 1.182 216 G CA 0.619 45.716 45.100 -0.005 0.000 0.894 216 G HN 0.898 nan 8.290 nan 0.000 0.521 217 S N -0.100 115.570 115.700 -0.050 0.000 2.473 217 S HA 0.602 5.072 4.470 0.000 0.000 0.307 217 S C -0.320 174.193 174.600 -0.145 0.000 1.094 217 S CA -0.519 57.622 58.200 -0.097 0.000 1.070 217 S CB 1.542 64.693 63.200 -0.082 0.000 1.019 217 S HN 0.436 nan 8.310 nan 0.000 0.480 218 L N 1.920 123.005 121.223 -0.231 0.000 2.260 218 L HA 0.684 5.024 4.340 0.000 0.000 0.265 218 L C -0.380 176.298 176.870 -0.320 0.000 1.015 218 L CA -0.832 53.831 54.840 -0.296 0.000 0.826 218 L CB 1.893 43.727 42.059 -0.375 0.000 1.373 218 L HN 0.558 nan 8.230 nan 0.000 0.450 219 K N 1.841 122.052 120.400 -0.314 0.000 2.761 219 K HA 0.346 4.666 4.320 0.000 0.000 0.257 219 K C -1.833 174.610 176.600 -0.262 0.000 1.053 219 K CA -0.620 55.497 56.287 -0.283 0.000 1.035 219 K CB 0.918 33.311 32.500 -0.179 0.000 1.267 219 K HN 0.228 nan 8.250 nan 0.000 0.505 220 L N 1.679 122.682 121.223 -0.367 0.000 2.397 220 L HA 0.377 4.717 4.340 0.000 0.000 0.271 220 L C 0.465 177.346 176.870 0.018 0.000 1.148 220 L CA 0.253 54.949 54.840 -0.240 0.000 0.825 220 L CB 1.535 43.308 42.059 -0.477 0.000 1.117 220 L HN 0.456 nan 8.230 nan 0.000 0.456 221 S N 0.967 116.767 115.700 0.167 0.000 2.513 221 S HA 0.625 5.095 4.470 0.000 0.000 0.299 221 S C -1.126 173.644 174.600 0.284 0.000 1.087 221 S CA -0.615 57.718 58.200 0.222 0.000 1.012 221 S CB 1.095 64.349 63.200 0.089 0.000 1.044 221 S HN 0.762 nan 8.310 nan 0.000 0.485 222 c N 4.890 123.619 118.600 0.215 0.000 2.407 222 c HA 0.845 5.415 4.570 0.000 0.000 0.328 222 c C 0.009 174.091 174.090 -0.012 0.000 1.137 222 c CA -0.477 55.878 56.329 0.043 0.000 1.390 222 c CB -0.857 41.526 42.510 -0.211 0.000 1.989 222 c HN 0.939 nan 8.230 nan 0.000 0.432 223 A N 4.875 127.676 122.820 -0.031 0.000 2.274 223 A HA 0.837 5.157 4.320 0.000 0.000 0.309 223 A C 0.335 177.855 177.584 -0.107 0.000 1.226 223 A CA 0.202 52.176 52.037 -0.105 0.000 0.853 223 A CB 0.743 19.696 19.000 -0.078 0.000 1.146 223 A HN 1.727 nan 8.150 nan 0.000 0.518 224 A N 1.982 124.660 122.820 -0.236 0.000 2.248 224 A HA 0.952 5.272 4.320 0.000 0.000 0.316 224 A C 0.318 177.769 177.584 -0.223 0.000 1.101 224 A CA 0.151 52.084 52.037 -0.173 0.000 0.875 224 A CB 0.694 19.530 19.000 -0.274 0.000 1.207 224 A HN 2.443 nan 8.150 nan 0.000 0.504 225 S N -2.585 113.014 115.700 -0.168 0.000 2.614 225 S HA 0.538 5.008 4.470 0.000 0.000 0.280 225 S C 0.277 174.886 174.600 0.015 0.000 1.111 225 S CA 0.225 58.345 58.200 -0.133 0.000 0.847 225 S CB 0.553 63.726 63.200 -0.046 0.000 1.079 225 S HN 2.725 nan 8.310 nan 0.000 0.452 226 G N 0.483 109.289 108.800 0.010 0.000 2.225 226 G HA2 -0.100 3.860 3.960 0.000 0.000 0.254 226 G HA3 -0.100 3.860 3.960 0.000 0.000 0.254 226 G C -0.131 174.916 174.900 0.245 0.000 0.988 226 G CA 0.777 45.957 45.100 0.135 0.000 0.625 226 G HN 2.093 nan 8.290 nan 0.000 0.527 227 F N -1.759 118.237 119.950 0.076 0.000 2.629 227 F HA 0.860 5.387 4.527 0.000 0.000 0.316 227 F C 0.042 175.962 175.800 0.201 0.000 1.081 227 F CA -1.675 56.402 58.000 0.129 0.000 0.954 227 F CB 1.157 40.211 39.000 0.089 0.000 1.337 227 F HN 0.591 nan 8.300 nan 0.000 0.474 228 A N 2.256 125.306 122.820 0.385 0.000 2.906 228 A HA 0.209 4.529 4.320 0.000 0.000 0.289 228 A C 0.790 178.595 177.584 0.368 0.000 1.675 228 A CA -0.330 51.854 52.037 0.244 0.000 1.372 228 A CB -1.611 17.500 19.000 0.184 0.000 1.091 228 A HN 0.891 nan 8.150 nan 0.000 0.579 229 F N 3.227 123.110 119.950 -0.112 0.000 2.115 229 F HA -0.314 4.213 4.527 0.000 0.000 0.300 229 F C 2.535 178.410 175.800 0.125 0.000 1.092 229 F CA 2.651 60.629 58.000 -0.037 0.000 1.245 229 F CB -0.134 38.694 39.000 -0.285 0.000 0.995 229 F HN 0.565 nan 8.300 nan 0.000 0.481 230 S N -0.957 114.842 115.700 0.164 0.000 2.465 230 S HA -0.164 4.306 4.470 0.000 0.000 0.241 230 S C 1.714 176.280 174.600 -0.056 0.000 1.000 230 S CA 1.072 59.294 58.200 0.036 0.000 0.964 230 S CB -1.020 62.218 63.200 0.063 0.000 0.763 230 S HN 0.508 nan 8.310 nan 0.000 0.512 231 S N -0.701 114.947 115.700 -0.086 0.000 2.539 231 S HA 0.436 4.906 4.470 0.000 0.000 0.221 231 S C -0.157 174.182 174.600 -0.435 0.000 0.987 231 S CA -0.775 57.262 58.200 -0.271 0.000 0.929 231 S CB -0.296 62.680 63.200 -0.373 0.000 0.832 231 S HN 0.378 nan 8.310 nan 0.000 0.492 232 F N 2.363 122.266 119.950 -0.078 0.000 2.480 232 F HA 0.514 5.041 4.527 0.000 0.000 0.329 232 F C -0.355 175.333 175.800 -0.187 0.000 1.091 232 F CA -1.394 56.539 58.000 -0.112 0.000 0.972 232 F CB 0.978 39.945 39.000 -0.055 0.000 1.150 232 F HN -0.105 nan 8.300 nan 0.000 0.467 233 D N 3.289 123.713 120.400 0.040 0.000 2.343 233 D HA 0.231 4.871 4.640 0.000 0.000 0.255 233 D C 0.021 176.270 176.300 -0.086 0.000 1.187 233 D CA 0.107 54.090 54.000 -0.029 0.000 0.875 233 D CB 0.651 41.451 40.800 -0.001 0.000 1.136 233 D HN 0.117 nan 8.370 nan 0.000 0.469 234 M N 1.157 120.691 119.600 -0.110 0.000 2.314 234 M HA 0.372 4.852 4.480 0.000 0.000 0.342 234 M C 0.251 176.522 176.300 -0.048 0.000 1.171 234 M CA -0.418 54.802 55.300 -0.134 0.000 1.098 234 M CB 1.400 33.913 32.600 -0.145 0.000 1.559 234 M HN 0.262 nan 8.290 nan 0.000 0.459 235 S N 1.309 116.946 115.700 -0.104 0.000 2.564 235 S HA 0.700 5.170 4.470 0.000 0.000 0.274 235 S C -2.301 172.323 174.600 0.040 0.000 1.124 235 S CA -0.608 57.654 58.200 0.103 0.000 0.869 235 S CB 1.067 64.470 63.200 0.339 0.000 1.105 235 S HN 0.590 nan 8.310 nan 0.000 0.472 236 W N 3.402 124.768 121.300 0.110 0.000 2.417 236 W HA 0.662 5.322 4.660 0.000 0.000 0.315 236 W C -0.463 176.149 176.519 0.155 0.000 1.045 236 W CA -0.490 56.934 57.345 0.132 0.000 1.221 236 W CB 1.147 30.687 29.460 0.133 0.000 1.309 236 W HN 0.427 nan 8.180 nan 0.000 0.453 237 I N 4.476 125.309 120.570 0.438 0.000 2.474 237 I HA 0.531 4.701 4.170 0.000 0.000 0.294 237 I C -0.051 176.300 176.117 0.391 0.000 1.005 237 I CA -1.490 60.034 61.300 0.372 0.000 1.113 237 I CB 1.838 40.002 38.000 0.274 0.000 1.289 237 I HN 0.395 nan 8.210 nan 0.000 0.436 238 R N 4.121 124.733 120.500 0.188 0.000 2.732 238 R HA 0.614 4.954 4.340 0.000 0.000 0.278 238 R C -0.918 175.437 176.300 0.091 0.000 0.976 238 R CA -0.901 55.131 56.100 -0.114 0.000 0.963 238 R CB 1.676 31.628 30.300 -0.580 0.000 1.150 238 R HN 0.573 nan 8.270 nan 0.000 0.478 239 Q N 2.118 121.971 119.800 0.089 0.000 2.357 239 Q HA 0.216 4.556 4.340 0.000 0.000 0.266 239 Q C -0.794 175.241 176.000 0.058 0.000 1.021 239 Q CA -0.712 55.188 55.803 0.162 0.000 0.784 239 Q CB 1.741 30.676 28.738 0.329 0.000 1.243 239 Q HN 0.863 nan 8.270 nan 0.000 0.465 240 T N 1.185 115.770 114.554 0.052 0.000 2.802 240 T HA 0.180 4.530 4.350 0.000 0.000 0.305 240 T C -1.849 172.880 174.700 0.049 0.000 1.053 240 T CA -1.152 60.972 62.100 0.041 0.000 1.058 240 T CB 0.442 69.336 68.868 0.044 0.000 0.988 240 T HN 0.453 nan 8.240 nan 0.000 0.539 241 P HA -0.017 nan 4.420 nan 0.000 0.222 241 P C 0.481 177.806 177.300 0.041 0.000 1.147 241 P CA 0.820 63.947 63.100 0.045 0.000 0.790 241 P CB -0.087 31.639 31.700 0.043 0.000 0.780 242 E N 0.485 120.709 120.200 0.039 0.000 2.320 242 E HA 0.016 4.366 4.350 0.000 0.000 0.189 242 E C 0.203 176.824 176.600 0.036 0.000 1.100 242 E CA -0.145 56.275 56.400 0.034 0.000 1.009 242 E CB -0.808 28.910 29.700 0.031 0.000 1.145 242 E HN 0.257 nan 8.360 nan 0.000 0.454 243 K N 0.483 120.909 120.400 0.044 0.000 3.071 243 K HA -0.335 3.985 4.320 0.000 0.000 0.262 243 K C -0.545 176.081 176.600 0.044 0.000 0.977 243 K CA 0.768 57.083 56.287 0.047 0.000 0.721 243 K CB -1.687 30.834 32.500 0.035 0.000 1.293 243 K HN 0.241 nan 8.250 nan 0.000 0.475 244 R N 0.759 121.291 120.500 0.053 0.000 2.740 244 R HA 0.535 4.875 4.340 0.000 0.000 0.282 244 R C -0.662 175.687 176.300 0.082 0.000 0.969 244 R CA -0.985 55.147 56.100 0.053 0.000 0.918 244 R CB 1.131 31.458 30.300 0.045 0.000 1.175 244 R HN 0.273 nan 8.270 nan 0.000 0.464 245 L N 2.669 123.948 121.223 0.094 0.000 2.357 245 L HA 0.432 4.772 4.340 0.000 0.000 0.273 245 L C -0.183 176.772 176.870 0.141 0.000 1.080 245 L CA -0.153 54.777 54.840 0.151 0.000 0.803 245 L CB 1.478 43.647 42.059 0.184 0.000 1.174 245 L HN 0.621 nan 8.230 nan 0.000 0.443 246 E N 1.432 121.734 120.200 0.170 0.000 2.290 246 E HA 0.137 4.487 4.350 0.000 0.000 0.274 246 E C -1.736 175.013 176.600 0.249 0.000 0.889 246 E CA -0.726 55.777 56.400 0.172 0.000 0.760 246 E CB 2.400 32.172 29.700 0.119 0.000 1.206 246 E HN 0.432 nan 8.360 nan 0.000 0.419 247 W N 3.923 125.262 121.300 0.066 0.000 2.251 247 W HA 0.306 4.966 4.660 0.000 0.000 0.329 247 W C 0.337 176.948 176.519 0.154 0.000 1.234 247 W CA -0.129 57.276 57.345 0.101 0.000 1.228 247 W CB 0.881 30.365 29.460 0.040 0.000 1.135 247 W HN 0.308 nan 8.180 nan 0.000 0.576 248 V N 1.823 121.381 119.914 -0.593 0.000 3.392 248 V HA 0.736 4.856 4.120 0.000 0.000 0.294 248 V C -0.084 175.580 176.094 -0.716 0.000 1.561 248 V CA 0.196 62.162 62.300 -0.557 0.000 1.056 248 V CB -0.792 31.042 31.823 0.019 0.000 0.882 248 V HN 1.161 nan 8.190 nan 0.000 0.440 249 A N -0.250 121.912 122.820 -1.096 0.000 2.583 249 A HA 0.825 5.145 4.320 0.000 0.000 0.292 249 A C -0.707 176.908 177.584 0.053 0.000 1.045 249 A CA 0.279 52.002 52.037 -0.523 0.000 0.672 249 A CB 1.178 20.108 19.000 -0.116 0.000 1.283 249 A HN 1.248 nan 8.150 nan 0.000 0.419 250 S N 0.626 116.403 115.700 0.127 0.000 2.536 250 S HA 0.506 4.976 4.470 0.000 0.000 0.246 250 S C -1.600 173.115 174.600 0.191 0.000 1.077 250 S CA -0.306 58.108 58.200 0.356 0.000 1.091 250 S CB 0.255 63.862 63.200 0.679 0.000 1.148 250 S HN 1.657 nan 8.310 nan 0.000 0.447 251 I N 4.582 125.226 120.570 0.122 0.000 2.359 251 I HA 0.565 4.735 4.170 0.000 0.000 0.294 251 I C 0.029 176.194 176.117 0.080 0.000 0.987 251 I CA 0.385 61.728 61.300 0.072 0.000 1.225 251 I CB 1.781 39.819 38.000 0.063 0.000 1.366 251 I HN 0.591 nan 8.210 nan 0.000 0.466 252 T N 6.842 121.455 114.554 0.098 0.000 2.795 252 T HA 0.268 4.618 4.350 0.000 0.000 0.282 252 T C -0.218 174.500 174.700 0.030 0.000 0.980 252 T CA -0.574 61.585 62.100 0.099 0.000 1.012 252 T CB 0.047 69.039 68.868 0.207 0.000 0.936 252 T HN 0.748 nan 8.240 nan 0.000 0.457 253 N N 2.113 120.799 118.700 -0.024 0.000 2.236 253 N HA 0.028 4.768 4.740 0.000 0.000 0.274 253 N C 0.383 175.882 175.510 -0.019 0.000 1.339 253 N CA -0.539 52.475 53.050 -0.059 0.000 0.845 253 N CB -0.098 38.336 38.487 -0.088 0.000 1.091 253 N HN 0.407 nan 8.380 nan 0.000 0.489 254 V N 0.441 120.348 119.914 -0.012 0.000 3.774 254 V HA -0.238 3.882 4.120 0.000 0.000 0.216 254 V C 1.212 177.303 176.094 -0.005 0.000 0.441 254 V CA 1.391 63.691 62.300 0.001 0.000 0.985 254 V CB -2.083 29.739 31.823 -0.003 0.000 1.085 254 V HN 1.020 nan 8.190 nan 0.000 1.240 255 G N 0.774 109.578 108.800 0.006 0.000 2.372 255 G HA2 0.427 4.387 3.960 0.000 0.000 0.286 255 G HA3 0.427 4.387 3.960 0.000 0.000 0.286 255 G C 0.876 175.778 174.900 0.003 0.000 1.153 255 G CA 0.518 45.629 45.100 0.018 0.000 0.985 255 G HN 0.882 nan 8.290 nan 0.000 0.429 256 T N -0.473 114.052 114.554 -0.048 0.000 3.054 256 T HA 0.138 4.488 4.350 0.000 0.000 0.255 256 T C 0.227 174.882 174.700 -0.075 0.000 1.035 256 T CA -0.256 61.806 62.100 -0.063 0.000 0.941 256 T CB -0.074 68.744 68.868 -0.084 0.000 1.026 256 T HN 0.240 nan 8.240 nan 0.000 0.533 257 Y N 3.024 123.281 120.300 -0.072 0.000 2.531 257 Y HA 0.446 4.996 4.550 0.000 0.000 0.347 257 Y C 0.456 176.087 175.900 -0.448 0.000 1.024 257 Y CA -0.436 57.555 58.100 -0.182 0.000 1.306 257 Y CB 0.169 38.595 38.460 -0.057 0.000 1.149 257 Y HN 0.113 nan 8.280 nan 0.000 0.527 258 T N 4.887 119.245 114.554 -0.326 0.000 2.848 258 T HA 0.432 4.782 4.350 0.000 0.000 0.285 258 T C -1.306 173.123 174.700 -0.451 0.000 0.995 258 T CA -0.690 61.175 62.100 -0.391 0.000 0.970 258 T CB 0.459 69.307 68.868 -0.033 0.000 0.976 258 T HN 0.163 nan 8.240 nan 0.000 0.441 259 Y N 1.992 122.374 120.300 0.137 0.000 2.331 259 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 259 Y C -0.471 175.507 175.900 0.130 0.000 0.992 259 Y CA -1.156 57.095 58.100 0.252 0.000 1.121 259 Y CB 0.789 39.443 38.460 0.324 0.000 1.184 259 Y HN 0.566 nan 8.280 nan 0.000 0.469 260 Y N 2.907 123.405 120.300 0.329 0.000 2.576 260 Y HA 0.562 5.112 4.550 0.000 0.000 0.346 260 Y C -2.508 173.470 175.900 0.130 0.000 1.018 260 Y CA -2.919 55.205 58.100 0.039 0.000 1.050 260 Y CB 2.076 40.529 38.460 -0.012 0.000 1.280 260 Y HN 0.378 nan 8.280 nan 0.000 0.474 261 P HA 0.152 nan 4.420 nan 0.000 0.293 261 P C 0.614 177.983 177.300 0.115 0.000 1.300 261 P CA -0.126 63.117 63.100 0.237 0.000 0.792 261 P CB 1.725 33.506 31.700 0.134 0.000 0.925 262 G N 3.720 112.597 108.800 0.128 0.000 2.661 262 G HA2 -0.334 3.626 3.960 0.000 0.000 0.224 262 G HA3 -0.334 3.626 3.960 0.000 0.000 0.224 262 G C 1.050 175.945 174.900 -0.009 0.000 1.114 262 G CA 1.272 46.405 45.100 0.055 0.000 0.751 262 G HN 0.642 nan 8.290 nan 0.000 0.609 263 S N -0.643 115.041 115.700 -0.026 0.000 2.677 263 S HA 0.505 4.975 4.470 0.000 0.000 0.246 263 S C 0.766 175.256 174.600 -0.184 0.000 1.005 263 S CA 0.181 58.335 58.200 -0.077 0.000 1.062 263 S CB 0.949 64.121 63.200 -0.046 0.000 0.778 263 S HN 0.141 nan 8.310 nan 0.000 0.461 264 V N -0.828 118.952 119.914 -0.224 0.000 3.157 264 V HA 0.180 4.300 4.120 0.000 0.000 0.253 264 V C 0.362 176.266 176.094 -0.317 0.000 1.637 264 V CA -0.198 61.832 62.300 -0.450 0.000 1.058 264 V CB 0.101 31.630 31.823 -0.489 0.000 0.917 264 V HN 0.319 nan 8.190 nan 0.000 0.417 265 K N 1.317 121.605 120.400 -0.186 0.000 2.561 265 K HA 0.300 4.620 4.320 0.000 0.000 0.280 265 K C 1.296 177.781 176.600 -0.193 0.000 0.975 265 K CA 1.208 57.364 56.287 -0.218 0.000 1.024 265 K CB 0.047 32.473 32.500 -0.124 0.000 0.883 265 K HN 0.526 nan 8.250 nan 0.000 0.496 266 G N 2.053 110.720 108.800 -0.221 0.000 2.199 266 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 266 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 266 G C 0.809 175.664 174.900 -0.074 0.000 0.982 266 G CA 0.515 45.536 45.100 -0.132 0.000 0.632 266 G HN 0.689 nan 8.290 nan 0.000 0.529 267 R N -1.660 118.817 120.500 -0.039 0.000 2.428 267 R HA 0.347 4.687 4.340 0.000 0.000 0.193 267 R C -0.047 176.453 176.300 0.334 0.000 0.852 267 R CA 0.025 56.198 56.100 0.122 0.000 1.055 267 R CB 0.410 30.800 30.300 0.151 0.000 1.343 267 R HN 0.210 nan 8.270 nan 0.000 0.655 268 F N 1.297 121.185 119.950 -0.104 0.000 2.410 268 F HA 0.455 4.983 4.527 0.000 0.000 0.349 268 F C 0.086 175.901 175.800 0.025 0.000 1.117 268 F CA -1.334 56.638 58.000 -0.047 0.000 1.104 268 F CB 1.886 40.889 39.000 0.004 0.000 1.122 268 F HN -0.242 nan 8.300 nan 0.000 0.483 269 S N 4.410 120.227 115.700 0.195 0.000 2.659 269 S HA 0.506 4.976 4.470 0.000 0.000 0.312 269 S C -0.378 174.346 174.600 0.208 0.000 1.114 269 S CA -0.539 57.807 58.200 0.243 0.000 1.063 269 S CB 0.987 64.239 63.200 0.085 0.000 0.996 269 S HN 0.538 nan 8.310 nan 0.000 0.478 270 I N 3.164 123.911 120.570 0.295 0.000 2.581 270 I HA 0.409 4.579 4.170 0.000 0.000 0.288 270 I C 0.116 176.322 176.117 0.149 0.000 1.047 270 I CA 0.411 61.806 61.300 0.159 0.000 1.374 270 I CB 1.095 39.150 38.000 0.091 0.000 1.423 270 I HN 0.569 nan 8.210 nan 0.000 0.549 271 S N 6.174 121.966 115.700 0.155 0.000 2.851 271 S HA 0.704 5.174 4.470 0.000 0.000 0.317 271 S C -0.961 173.738 174.600 0.165 0.000 1.144 271 S CA -0.818 57.461 58.200 0.130 0.000 0.862 271 S CB 2.140 65.400 63.200 0.099 0.000 1.259 271 S HN 0.615 nan 8.310 nan 0.000 0.564 272 R N 1.157 121.746 120.500 0.150 0.000 2.868 272 R HA 0.163 4.503 4.340 0.000 0.000 0.262 272 R C -2.700 173.713 176.300 0.188 0.000 1.163 272 R CA -0.247 55.978 56.100 0.208 0.000 1.105 272 R CB 1.271 31.683 30.300 0.186 0.000 1.270 272 R HN 0.678 nan 8.270 nan 0.000 0.437 273 D N 2.826 123.345 120.400 0.199 0.000 2.473 273 D HA 0.202 4.842 4.640 0.000 0.000 0.226 273 D C 0.295 176.684 176.300 0.148 0.000 1.089 273 D CA -0.308 53.762 54.000 0.117 0.000 0.883 273 D CB 0.986 41.807 40.800 0.035 0.000 1.029 273 D HN 0.396 nan 8.370 nan 0.000 0.517 274 N N 1.527 120.342 118.700 0.193 0.000 2.550 274 N HA -0.039 4.701 4.740 0.000 0.000 0.186 274 N C 1.253 176.813 175.510 0.083 0.000 1.110 274 N CA 0.311 53.497 53.050 0.228 0.000 0.912 274 N CB 0.358 38.952 38.487 0.178 0.000 0.968 274 N HN 0.445 nan 8.380 nan 0.000 0.448 275 A N 0.086 122.925 122.820 0.031 0.000 1.956 275 A HA 0.131 4.451 4.320 0.000 0.000 0.212 275 A C 2.024 179.579 177.584 -0.048 0.000 1.188 275 A CA 0.544 52.578 52.037 -0.006 0.000 0.675 275 A CB 0.152 19.152 19.000 0.000 0.000 0.845 275 A HN 0.121 nan 8.150 nan 0.000 0.455 276 R N -0.986 119.471 120.500 -0.072 0.000 2.312 276 R HA 0.110 4.450 4.340 0.000 0.000 0.205 276 R C -0.489 175.680 176.300 -0.218 0.000 0.904 276 R CA 0.157 56.190 56.100 -0.111 0.000 1.052 276 R CB 0.159 30.411 30.300 -0.080 0.000 1.014 276 R HN 0.422 nan 8.270 nan 0.000 0.503 277 N N 1.338 119.840 118.700 -0.330 0.000 2.708 277 N HA -0.137 4.603 4.740 0.000 0.000 0.255 277 N C -1.121 173.879 175.510 -0.850 0.000 1.046 277 N CA 1.562 54.164 53.050 -0.748 0.000 0.715 277 N CB -1.014 37.146 38.487 -0.545 0.000 0.895 277 N HN 0.500 nan 8.380 nan 0.000 0.545 278 T N -2.970 111.180 114.554 -0.674 0.000 2.883 278 T HA 0.782 5.132 4.350 0.000 0.000 0.296 278 T C -0.881 173.797 174.700 -0.037 0.000 1.117 278 T CA -1.011 60.889 62.100 -0.333 0.000 1.006 278 T CB 2.517 71.312 68.868 -0.122 0.000 1.191 278 T HN 0.244 nan 8.240 nan 0.000 0.508 279 L N 1.894 123.199 121.223 0.138 0.000 2.470 279 L HA 0.716 5.056 4.340 0.000 0.000 0.268 279 L C -1.459 175.632 176.870 0.369 0.000 0.964 279 L CA -0.382 54.649 54.840 0.318 0.000 0.839 279 L CB 1.684 43.940 42.059 0.328 0.000 1.276 279 L HN 1.090 nan 8.230 nan 0.000 0.403 280 N N 3.787 122.706 118.700 0.366 0.000 2.405 280 N HA 0.805 5.545 4.740 0.000 0.000 0.285 280 N C -1.715 173.916 175.510 0.201 0.000 1.262 280 N CA -1.038 52.212 53.050 0.333 0.000 0.773 280 N CB 2.301 40.870 38.487 0.138 0.000 1.490 280 N HN 0.523 nan 8.380 nan 0.000 0.486 281 L N 0.471 121.618 121.223 -0.127 0.000 2.439 281 L HA 0.394 4.734 4.340 0.000 0.000 0.270 281 L C -1.370 175.260 176.870 -0.399 0.000 0.972 281 L CA -0.458 54.157 54.840 -0.375 0.000 0.836 281 L CB 2.018 43.476 42.059 -1.001 0.000 1.255 281 L HN 0.687 nan 8.230 nan 0.000 0.404 282 Q N 5.352 124.994 119.800 -0.263 0.000 2.490 282 Q HA 0.435 4.775 4.340 0.000 0.000 0.226 282 Q C -1.031 174.758 176.000 -0.351 0.000 1.132 282 Q CA 0.125 55.772 55.803 -0.259 0.000 0.928 282 Q CB 0.387 29.046 28.738 -0.132 0.000 1.299 282 Q HN 0.692 nan 8.270 nan 0.000 0.528 283 M N 1.923 121.166 119.600 -0.595 0.000 2.217 283 M HA 0.095 4.575 4.480 0.000 0.000 0.352 283 M C 0.736 176.838 176.300 -0.330 0.000 1.376 283 M CA 0.114 54.915 55.300 -0.831 0.000 1.107 283 M CB 1.103 33.012 32.600 -1.152 0.000 1.723 283 M HN 0.690 nan 8.290 nan 0.000 0.461 284 S N 1.181 116.827 115.700 -0.089 0.000 2.696 284 S HA 0.066 4.536 4.470 0.000 0.000 0.172 284 S C 1.101 175.715 174.600 0.024 0.000 0.767 284 S CA 0.179 58.366 58.200 -0.022 0.000 0.856 284 S CB 0.187 63.392 63.200 0.009 0.000 0.782 284 S HN 0.707 nan 8.310 nan 0.000 0.582 285 S N 2.858 118.603 115.700 0.075 0.000 3.456 285 S HA 0.261 4.732 4.470 0.000 0.000 0.229 285 S C -0.126 174.531 174.600 0.095 0.000 1.416 285 S CA -0.691 57.545 58.200 0.060 0.000 1.197 285 S CB -1.725 61.498 63.200 0.039 0.000 1.201 285 S HN 0.436 nan 8.310 nan 0.000 0.479 286 L N 1.793 123.081 121.223 0.110 0.000 2.477 286 L HA 0.425 4.765 4.340 0.000 0.000 0.272 286 L C 0.502 177.424 176.870 0.088 0.000 1.157 286 L CA -0.177 54.748 54.840 0.140 0.000 0.889 286 L CB -0.424 41.703 42.059 0.115 0.000 1.158 286 L HN 0.264 nan 8.230 nan 0.000 0.473 287 R N 2.152 122.705 120.500 0.088 0.000 2.584 287 R HA 0.462 4.802 4.340 0.000 0.000 0.253 287 R C 1.037 177.377 176.300 0.067 0.000 1.251 287 R CA -0.309 55.827 56.100 0.059 0.000 1.129 287 R CB -0.232 30.093 30.300 0.042 0.000 1.239 287 R HN 0.663 nan 8.270 nan 0.000 0.595 288 S N 0.511 116.243 115.700 0.053 0.000 2.489 288 S HA -0.058 4.412 4.470 0.000 0.000 0.228 288 S C 1.218 175.857 174.600 0.065 0.000 0.995 288 S CA 0.810 59.043 58.200 0.055 0.000 0.934 288 S CB -0.129 63.096 63.200 0.041 0.000 0.771 288 S HN 0.492 nan 8.310 nan 0.000 0.522 289 E N 1.361 121.599 120.200 0.064 0.000 2.274 289 E HA -0.077 4.273 4.350 0.000 0.000 0.194 289 E C 0.741 177.400 176.600 0.099 0.000 0.996 289 E CA 0.691 57.130 56.400 0.065 0.000 0.840 289 E CB -0.073 29.653 29.700 0.044 0.000 0.772 289 E HN 0.381 nan 8.360 nan 0.000 0.491 290 D N 1.039 121.523 120.400 0.139 0.000 2.363 290 D HA -0.070 4.570 4.640 0.000 0.000 0.220 290 D C 0.684 177.139 176.300 0.259 0.000 0.994 290 D CA 0.675 54.819 54.000 0.241 0.000 0.890 290 D CB -0.254 40.740 40.800 0.323 0.000 0.906 290 D HN 0.147 nan 8.370 nan 0.000 0.530 291 T N -0.526 114.129 114.554 0.167 0.000 2.751 291 T HA 0.438 4.788 4.350 0.000 0.000 0.279 291 T C 0.031 174.816 174.700 0.142 0.000 0.941 291 T CA -0.343 61.848 62.100 0.153 0.000 1.192 291 T CB 0.430 69.357 68.868 0.098 0.000 0.883 291 T HN 0.105 nan 8.240 nan 0.000 0.534 292 A N 4.169 127.101 122.820 0.187 0.000 2.540 292 A HA 0.624 4.944 4.320 0.000 0.000 0.291 292 A C -1.092 176.505 177.584 0.021 0.000 1.083 292 A CA -1.049 51.014 52.037 0.045 0.000 0.650 292 A CB 0.883 19.825 19.000 -0.097 0.000 1.292 292 A HN 0.852 nan 8.150 nan 0.000 0.435 293 L N 0.678 121.847 121.223 -0.091 0.000 2.326 293 L HA 0.490 4.830 4.340 0.000 0.000 0.278 293 L C -1.450 175.244 176.870 -0.292 0.000 1.092 293 L CA -0.301 54.457 54.840 -0.136 0.000 0.810 293 L CB 0.686 42.639 42.059 -0.177 0.000 1.153 293 L HN 0.725 nan 8.230 nan 0.000 0.439 294 Y N 4.089 124.321 120.300 -0.113 0.000 2.464 294 Y HA 0.354 4.904 4.550 0.000 0.000 0.326 294 Y C -0.456 175.533 175.900 0.148 0.000 0.969 294 Y CA -0.435 57.737 58.100 0.120 0.000 1.270 294 Y CB 0.854 39.422 38.460 0.180 0.000 1.103 294 Y HN 0.296 nan 8.280 nan 0.000 0.491 295 F N 2.213 122.422 119.950 0.431 0.000 2.399 295 F HA 0.508 5.035 4.527 0.000 0.000 0.334 295 F C 0.238 176.101 175.800 0.104 0.000 1.097 295 F CA -1.207 56.981 58.000 0.313 0.000 1.076 295 F CB 1.013 40.285 39.000 0.452 0.000 1.162 295 F HN 0.442 nan 8.300 nan 0.000 0.495 296 c N 1.829 120.421 118.600 -0.015 0.000 2.271 296 c HA 0.938 5.508 4.570 0.000 0.000 0.323 296 c C -0.060 173.852 174.090 -0.296 0.000 1.245 296 c CA -0.742 55.281 56.329 -0.511 0.000 1.548 296 c CB -0.751 41.112 42.510 -1.077 0.000 2.214 296 c HN 0.973 nan 8.230 nan 0.000 0.477 297 A N 4.619 127.199 122.820 -0.401 0.000 2.299 297 A HA 0.976 5.296 4.320 0.000 0.000 0.332 297 A C 0.156 177.420 177.584 -0.535 0.000 1.131 297 A CA -0.912 50.793 52.037 -0.554 0.000 0.844 297 A CB 0.973 19.315 19.000 -1.098 0.000 1.251 297 A HN 1.072 nan 8.150 nan 0.000 0.486 298 R N 0.075 120.253 120.500 -0.536 0.000 2.730 298 R HA 0.773 5.113 4.340 0.000 0.000 0.228 298 R C -0.400 175.508 176.300 -0.652 0.000 1.312 298 R CA -0.674 55.119 56.100 -0.512 0.000 1.093 298 R CB 0.611 30.595 30.300 -0.526 0.000 1.583 298 R HN 0.671 nan 8.270 nan 0.000 0.535 299 Q N -1.626 117.906 119.800 -0.446 0.000 2.544 299 Q HA 0.303 4.643 4.340 0.000 0.000 0.291 299 Q C 0.321 176.163 176.000 -0.264 0.000 1.068 299 Q CA -0.527 55.014 55.803 -0.437 0.000 0.785 299 Q CB 2.108 30.634 28.738 -0.353 0.000 1.481 299 Q HN 0.849 nan 8.270 nan 0.000 0.430 300 G N 1.156 109.788 108.800 -0.279 0.000 3.271 300 G HA2 -0.379 3.581 3.960 0.000 0.000 0.325 300 G HA3 -0.379 3.581 3.960 0.000 0.000 0.325 300 G C 0.205 174.769 174.900 -0.560 0.000 0.911 300 G CA 1.600 46.467 45.100 -0.388 0.000 0.762 300 G HN 0.817 nan 8.290 nan 0.000 1.141 301 T N -4.350 110.069 114.554 -0.225 0.000 3.032 301 T HA 0.721 5.071 4.350 0.000 0.000 0.312 301 T C 0.987 175.651 174.700 -0.060 0.000 1.078 301 T CA 0.431 62.489 62.100 -0.071 0.000 1.028 301 T CB 1.634 70.454 68.868 -0.079 0.000 1.091 301 T HN 1.735 nan 8.240 nan 0.000 0.457 302 A N 2.701 125.475 122.820 -0.077 0.000 2.023 302 A HA -0.006 4.314 4.320 0.000 0.000 0.223 302 A C 2.454 179.909 177.584 -0.215 0.000 1.180 302 A CA 2.791 54.617 52.037 -0.353 0.000 0.659 302 A CB -1.368 17.247 19.000 -0.642 0.000 0.817 302 A HN 1.497 nan 8.150 nan 0.000 0.466 303 A N -1.178 121.554 122.820 -0.147 0.000 1.840 303 A HA 0.002 4.322 4.320 0.000 0.000 0.214 303 A C 1.351 178.837 177.584 -0.163 0.000 1.198 303 A CA 1.220 53.191 52.037 -0.110 0.000 0.608 303 A CB -0.199 18.771 19.000 -0.051 0.000 0.839 303 A HN 0.630 nan 8.150 nan 0.000 0.443 304 Q N 0.233 119.890 119.800 -0.240 0.000 2.571 304 Q HA 0.250 4.590 4.340 0.000 0.000 0.243 304 Q C -2.392 173.126 176.000 -0.802 0.000 1.055 304 Q CA -2.016 53.372 55.803 -0.693 0.000 0.815 304 Q CB 1.511 29.847 28.738 -0.670 0.000 1.151 304 Q HN 0.388 nan 8.270 nan 0.000 0.519 305 P HA -0.122 nan 4.420 nan 0.000 0.279 305 P C -0.617 176.516 177.300 -0.279 0.000 1.451 305 P CA 0.639 63.542 63.100 -0.328 0.000 0.783 305 P CB -0.274 31.325 31.700 -0.168 0.000 1.490 306 Y N -5.528 114.686 120.300 -0.144 0.000 2.612 306 Y HA 0.453 5.003 4.550 0.000 0.000 0.250 306 Y C 1.145 176.934 175.900 -0.184 0.000 1.175 306 Y CA -1.899 56.079 58.100 -0.203 0.000 1.205 306 Y CB -1.122 37.146 38.460 -0.319 0.000 1.201 306 Y HN -0.189 nan 8.280 nan 0.000 0.532 307 W N 0.674 121.926 121.300 -0.080 0.000 1.763 307 W HA 0.299 4.959 4.660 0.000 0.000 0.645 307 W C 0.478 177.014 176.519 0.029 0.000 1.367 307 W CA -0.675 56.647 57.345 -0.038 0.000 1.064 307 W CB -0.506 28.822 29.460 -0.221 0.000 3.517 307 W HN -0.013 nan 8.180 nan 0.000 0.762 308 Y N -0.326 120.219 120.300 0.408 0.000 2.457 308 Y HA 0.286 4.836 4.550 0.000 0.000 0.341 308 Y C -0.675 175.405 175.900 0.300 0.000 1.240 308 Y CA -1.665 56.614 58.100 0.299 0.000 1.437 308 Y CB -0.496 38.070 38.460 0.177 0.000 1.328 308 Y HN -0.034 nan 8.280 nan 0.000 0.588 309 F N 3.080 123.211 119.950 0.301 0.000 2.371 309 F HA 0.251 4.778 4.527 0.000 0.000 0.363 309 F C 0.468 176.423 175.800 0.258 0.000 1.122 309 F CA -0.814 57.281 58.000 0.158 0.000 1.129 309 F CB 0.282 39.355 39.000 0.120 0.000 1.173 309 F HN 0.720 nan 8.300 nan 0.000 0.489 310 D N 1.433 121.893 120.400 0.100 0.000 2.446 310 D HA 0.174 4.814 4.640 0.000 0.000 0.288 310 D C -0.201 176.151 176.300 0.087 0.000 1.195 310 D CA -0.188 53.880 54.000 0.114 0.000 1.095 310 D CB 1.071 41.869 40.800 -0.003 0.000 1.153 310 D HN 0.051 nan 8.370 nan 0.000 0.568 311 V N 2.270 122.170 119.914 -0.023 0.000 2.969 311 V HA -0.219 3.901 4.120 0.000 0.000 0.276 311 V C 0.343 176.463 176.094 0.044 0.000 0.993 311 V CA 0.641 62.942 62.300 0.002 0.000 1.180 311 V CB -1.361 30.368 31.823 -0.157 0.000 0.804 311 V HN 0.297 nan 8.190 nan 0.000 0.445 312 W N 3.244 124.502 121.300 -0.070 0.000 1.673 312 W HA 0.502 5.162 4.660 0.000 0.000 0.369 312 W C 1.343 177.888 176.519 0.044 0.000 1.661 312 W CA 0.839 58.170 57.345 -0.023 0.000 1.821 312 W CB -0.105 29.295 29.460 -0.100 0.000 1.427 312 W HN 0.583 nan 8.180 nan 0.000 0.755 313 G N -0.774 108.286 108.800 0.434 0.000 3.022 313 G HA2 0.483 4.443 3.960 0.000 0.000 0.157 313 G HA3 0.483 4.443 3.960 0.000 0.000 0.157 313 G C -0.005 175.163 174.900 0.446 0.000 1.468 313 G CA 0.212 45.517 45.100 0.341 0.000 1.058 313 G HN 0.624 nan 8.290 nan 0.000 0.581 314 A N -2.627 120.427 122.820 0.390 0.000 2.140 314 A HA 0.640 4.960 4.320 0.000 0.000 0.199 314 A C 0.989 178.700 177.584 0.211 0.000 1.416 314 A CA 1.297 53.532 52.037 0.329 0.000 1.018 314 A CB 0.124 19.231 19.000 0.178 0.000 1.117 314 A HN 2.447 nan 8.150 nan 0.000 0.480 315 G N -1.360 107.452 108.800 0.021 0.000 2.784 315 G HA2 0.263 4.223 3.960 0.000 0.000 0.686 315 G HA3 0.263 4.223 3.960 0.000 0.000 0.686 315 G C -0.643 174.207 174.900 -0.084 0.000 1.156 315 G CA -0.247 44.639 45.100 -0.356 0.000 0.757 315 G HN 0.688 nan 8.290 nan 0.000 0.642 316 T N 1.967 116.514 114.554 -0.012 0.000 2.890 316 T HA 0.651 5.001 4.350 0.000 0.000 0.295 316 T C 0.525 175.273 174.700 0.080 0.000 0.993 316 T CA 0.165 62.301 62.100 0.059 0.000 0.979 316 T CB 1.234 70.168 68.868 0.110 0.000 0.967 316 T HN 1.306 nan 8.240 nan 0.000 0.441 317 T N 1.092 115.677 114.554 0.052 0.000 2.870 317 T HA 0.515 4.865 4.350 0.000 0.000 0.300 317 T C 0.050 174.799 174.700 0.082 0.000 0.989 317 T CA -0.641 61.504 62.100 0.075 0.000 1.139 317 T CB 0.432 69.330 68.868 0.050 0.000 0.920 317 T HN 0.295 nan 8.240 nan 0.000 0.537 318 V N 4.335 124.329 119.914 0.133 0.000 2.407 318 V HA 0.608 4.728 4.120 0.000 0.000 0.291 318 V C 0.380 176.537 176.094 0.105 0.000 1.018 318 V CA -0.854 61.494 62.300 0.079 0.000 0.842 318 V CB 1.520 33.354 31.823 0.019 0.000 0.996 318 V HN 1.233 nan 8.190 nan 0.000 0.426 319 T N 1.509 116.109 114.554 0.077 0.000 2.908 319 T HA 0.840 5.190 4.350 0.000 0.000 0.290 319 T C -0.815 173.924 174.700 0.064 0.000 1.034 319 T CA -0.866 61.278 62.100 0.074 0.000 1.010 319 T CB 2.083 70.989 68.868 0.062 0.000 1.068 319 T HN 0.342 nan 8.240 nan 0.000 0.481 320 V N 0.693 120.643 119.914 0.059 0.000 2.445 320 V HA 0.873 4.993 4.120 0.000 0.000 0.283 320 V C 0.171 176.290 176.094 0.041 0.000 1.014 320 V CA 0.017 62.347 62.300 0.050 0.000 0.852 320 V CB 0.020 31.875 31.823 0.053 0.000 1.021 320 V HN 1.585 nan 8.190 nan 0.000 0.435 321 S N 0.000 115.720 115.700 0.033 0.000 2.498 321 S HA 0.000 4.470 4.470 0.000 0.000 0.327 321 S CA 0.000 nan 58.200 nan 0.000 1.107 321 S CB 0.000 nan 63.200 nan 0.000 0.593 321 S HN 0.000 nan 8.310 nan 0.000 0.517