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 3dnl_1_H DATA FIRST_RESID 198 DATA SEQUENCE TSVITQACPK VSFEPIPIHY cAPAGFAILK cNNKTFNGTG PcTNVSTVQc DATA SEQUENCE THGIRPVVST QLLLNGSLAE EEVVIRSVNF TDNAKTIIVQ LNTSVEINcT DATA SEQUENCE GAXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGHcNISRAK WNNTLKQIAS DATA SEQUENCE KLREQFGNNK TIIFKQSSGG DPEIVTHSFN CGGEFFYCNS TQLFNSTWF 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 198 T HA 0.000 nan 4.350 nan 0.000 0.228 198 T C 0.000 174.691 174.700 -0.014 0.000 1.109 198 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 198 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 199 S N 1.768 117.460 115.700 -0.014 0.000 2.481 199 S HA 0.469 4.939 4.470 0.000 0.000 0.282 199 S C 0.712 175.302 174.600 -0.017 0.000 1.243 199 S CA -0.729 57.463 58.200 -0.014 0.000 1.078 199 S CB 0.406 63.598 63.200 -0.013 0.000 0.916 199 S HN 0.907 nan 8.310 nan 0.000 0.495 200 V N 1.924 121.828 119.914 -0.017 0.000 2.547 200 V HA 0.756 4.876 4.120 0.000 0.000 0.299 200 V C -0.491 175.593 176.094 -0.017 0.000 1.040 200 V CA -1.052 61.236 62.300 -0.019 0.000 0.913 200 V CB 0.981 32.792 31.823 -0.019 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.449 201 I N 3.465 124.023 120.570 -0.019 0.000 2.478 201 I HA 0.386 4.556 4.170 0.000 0.000 0.287 201 I C -0.291 175.816 176.117 -0.017 0.000 1.042 201 I CA -0.300 60.990 61.300 -0.016 0.000 1.067 201 I CB 2.527 40.517 38.000 -0.015 0.000 1.233 201 I HN 0.690 nan 8.210 nan 0.000 0.431 202 T N 5.762 120.308 114.554 -0.014 0.000 3.016 202 T HA 0.343 4.693 4.350 0.000 0.000 0.335 202 T C -0.131 174.563 174.700 -0.010 0.000 1.176 202 T CA -0.482 61.610 62.100 -0.013 0.000 0.987 202 T CB 0.243 69.104 68.868 -0.012 0.000 1.073 202 T HN 0.484 nan 8.240 nan 0.000 0.547 203 Q N 1.232 121.026 119.800 -0.010 0.000 2.193 203 Q HA 0.672 5.012 4.340 0.000 0.000 0.246 203 Q C 0.190 176.188 176.000 -0.004 0.000 0.959 203 Q CA -0.993 54.807 55.803 -0.006 0.000 0.904 203 Q CB 1.083 29.818 28.738 -0.005 0.000 1.238 203 Q HN 0.660 nan 8.270 nan 0.000 0.469 204 A N 1.020 123.839 122.820 -0.001 0.000 2.899 204 A HA 0.098 4.418 4.320 0.000 0.000 0.287 204 A C -0.239 177.348 177.584 0.004 0.000 1.715 204 A CA -0.397 51.640 52.037 0.001 0.000 1.393 204 A CB -0.920 18.082 19.000 0.003 0.000 1.070 204 A HN 0.760 nan 8.150 nan 0.000 0.587 205 C N 4.870 124.171 119.300 0.002 0.000 2.421 205 C HA 0.234 4.694 4.460 0.000 0.000 0.401 205 C C -1.053 173.945 174.990 0.013 0.000 1.493 205 C CA -0.256 58.766 59.018 0.006 0.000 1.416 205 C CB -1.176 26.566 27.740 0.002 0.000 2.451 205 C HN 0.743 nan 8.230 nan 0.000 0.624 206 P HA 0.353 nan 4.420 nan 0.000 0.298 206 P C -1.160 176.159 177.300 0.032 0.000 1.334 206 P CA -0.648 62.466 63.100 0.022 0.000 0.942 206 P CB 1.098 32.811 31.700 0.021 0.000 1.162 207 K N 1.573 121.991 120.400 0.030 0.000 2.111 207 K HA 0.298 4.618 4.320 0.000 0.000 0.249 207 K C 0.103 176.726 176.600 0.039 0.000 1.157 207 K CA -0.353 55.956 56.287 0.036 0.000 1.048 207 K CB -0.271 32.247 32.500 0.029 0.000 1.498 207 K HN 0.260 nan 8.250 nan 0.000 0.344 208 V N 1.026 120.969 119.914 0.049 0.000 3.211 208 V HA 0.429 4.549 4.120 0.000 0.000 0.319 208 V C -0.423 175.712 176.094 0.069 0.000 1.096 208 V CA -0.657 61.676 62.300 0.055 0.000 1.029 208 V CB 1.984 33.845 31.823 0.063 0.000 1.137 208 V HN 0.706 nan 8.190 nan 0.000 0.453 209 S N 2.825 118.569 115.700 0.074 0.000 2.530 209 S HA 0.517 4.987 4.470 0.000 0.000 0.322 209 S C -0.877 173.798 174.600 0.126 0.000 1.085 209 S CA -0.374 57.873 58.200 0.077 0.000 1.096 209 S CB 0.999 64.221 63.200 0.036 0.000 0.988 209 S HN 0.601 nan 8.310 nan 0.000 0.466 210 F N 3.736 123.666 119.950 -0.032 0.000 2.424 210 F HA 0.426 4.953 4.527 0.000 0.000 0.356 210 F C 0.287 176.062 175.800 -0.041 0.000 1.110 210 F CA -1.041 56.937 58.000 -0.037 0.000 1.161 210 F CB 0.547 39.515 39.000 -0.054 0.000 1.115 210 F HN 0.796 nan 8.300 nan 0.000 0.507 211 E N 7.550 127.418 120.200 -0.552 0.000 2.248 211 E HA 0.555 4.905 4.350 0.000 0.000 0.267 211 E C -3.011 173.185 176.600 -0.674 0.000 0.877 211 E CA -2.322 53.778 56.400 -0.500 0.000 0.759 211 E CB 1.609 31.166 29.700 -0.239 0.000 1.182 211 E HN 0.364 nan 8.360 nan 0.000 0.418 212 P HA 0.266 nan 4.420 nan 0.000 0.287 212 P C -0.741 176.409 177.300 -0.250 0.000 1.294 212 P CA -0.428 62.435 63.100 -0.394 0.000 0.776 212 P CB 0.680 32.212 31.700 -0.280 0.000 0.889 213 I N 6.151 126.591 120.570 -0.216 0.000 2.321 213 I HA 0.252 4.422 4.170 0.000 0.000 0.291 213 I C -2.163 173.837 176.117 -0.196 0.000 0.998 213 I CA -2.944 58.247 61.300 -0.181 0.000 1.227 213 I CB 1.380 39.288 38.000 -0.154 0.000 1.368 213 I HN 0.123 nan 8.210 nan 0.000 0.466 214 P HA 0.098 nan 4.420 nan 0.000 0.260 214 P C -0.392 176.673 177.300 -0.392 0.000 1.185 214 P CA 0.201 63.136 63.100 -0.276 0.000 0.763 214 P CB 0.076 31.606 31.700 -0.284 0.000 0.776 215 I N 0.832 121.203 120.570 -0.331 0.000 2.336 215 I HA 0.422 4.592 4.170 0.000 0.000 0.292 215 I C -0.211 175.684 176.117 -0.370 0.000 0.991 215 I CA -0.705 60.368 61.300 -0.379 0.000 1.227 215 I CB 0.935 38.747 38.000 -0.313 0.000 1.366 215 I HN 0.240 nan 8.210 nan 0.000 0.466 216 H N 5.517 124.422 119.070 -0.275 0.000 2.489 216 H HA 0.398 4.954 4.556 0.000 0.000 0.322 216 H C -1.382 173.768 175.328 -0.296 0.000 1.091 216 H CA -0.427 55.510 56.048 -0.185 0.000 1.291 216 H CB 1.228 30.931 29.762 -0.098 0.000 1.436 216 H HN 0.560 nan 8.280 nan 0.000 0.480 217 Y N 1.666 122.055 120.300 0.149 0.000 2.356 217 Y HA 0.210 4.760 4.550 0.000 0.000 0.334 217 Y C 0.319 176.266 175.900 0.078 0.000 0.958 217 Y CA -0.266 57.888 58.100 0.089 0.000 1.196 217 Y CB 0.848 39.349 38.460 0.067 0.000 1.137 217 Y HN 0.573 nan 8.280 nan 0.000 0.485 218 c N 1.411 120.136 118.600 0.209 0.000 2.464 218 c HA 0.808 5.378 4.570 0.000 0.000 0.398 218 c C 0.650 174.821 174.090 0.134 0.000 1.451 218 c CA -1.178 55.233 56.329 0.136 0.000 1.986 218 c CB 0.625 43.187 42.510 0.088 0.000 2.004 218 c HN 0.900 nan 8.230 nan 0.000 0.530 219 A N 2.553 125.436 122.820 0.105 0.000 2.524 219 A HA 0.417 4.737 4.320 0.000 0.000 0.250 219 A C -1.971 175.679 177.584 0.110 0.000 1.078 219 A CA -0.218 51.885 52.037 0.110 0.000 0.761 219 A CB -0.592 18.473 19.000 0.108 0.000 1.012 219 A HN 0.750 nan 8.150 nan 0.000 0.500 220 P HA 0.489 nan 4.420 nan 0.000 0.291 220 P C 0.421 177.829 177.300 0.180 0.000 1.378 220 P CA 0.852 63.991 63.100 0.064 0.000 0.853 220 P CB 0.822 32.467 31.700 -0.091 0.000 1.002 221 A N 4.269 127.190 122.820 0.169 0.000 5.695 221 A HA -0.180 4.140 4.320 0.000 0.000 0.297 221 A C 1.167 178.891 177.584 0.235 0.000 1.947 221 A CA 0.958 53.117 52.037 0.204 0.000 0.717 221 A CB -2.206 16.936 19.000 0.238 0.000 1.252 221 A HN 0.659 nan 8.150 nan 0.000 0.378 222 G N -1.545 107.375 108.800 0.201 0.000 3.263 222 G HA2 0.455 4.415 3.960 0.000 0.000 0.246 222 G HA3 0.455 4.415 3.960 0.000 0.000 0.246 222 G C -0.213 174.587 174.900 -0.166 0.000 0.982 222 G CA 0.650 45.758 45.100 0.013 0.000 1.897 222 G HN 0.652 nan 8.290 nan 0.000 0.624 223 F N -0.644 119.316 119.950 0.017 0.000 2.650 223 F HA 0.769 5.296 4.527 0.000 0.000 0.320 223 F C 0.152 175.964 175.800 0.020 0.000 1.091 223 F CA -1.018 56.993 58.000 0.017 0.000 0.962 223 F CB 2.189 41.200 39.000 0.019 0.000 1.363 223 F HN 0.204 nan 8.300 nan 0.000 0.482 224 A N 1.271 124.222 122.820 0.219 0.000 2.486 224 A HA 0.779 5.099 4.320 0.000 0.000 0.300 224 A C -1.290 176.366 177.584 0.121 0.000 1.048 224 A CA -0.580 51.534 52.037 0.129 0.000 0.696 224 A CB 1.003 20.045 19.000 0.070 0.000 1.278 224 A HN 0.638 nan 8.150 nan 0.000 0.405 225 I N 1.774 122.400 120.570 0.094 0.000 2.395 225 I HA 0.232 4.402 4.170 0.000 0.000 0.289 225 I C -0.914 175.238 176.117 0.058 0.000 1.023 225 I CA -0.408 60.939 61.300 0.080 0.000 1.350 225 I CB 1.202 39.249 38.000 0.080 0.000 1.409 225 I HN 0.422 nan 8.210 nan 0.000 0.507 226 L N 7.622 128.878 121.223 0.054 0.000 2.324 226 L HA 0.307 4.647 4.340 0.000 0.000 0.274 226 L C 0.092 176.979 176.870 0.028 0.000 1.012 226 L CA -0.159 54.701 54.840 0.033 0.000 0.859 226 L CB 0.983 43.060 42.059 0.031 0.000 1.224 226 L HN 0.439 nan 8.230 nan 0.000 0.429 227 K N 2.780 123.188 120.400 0.013 0.000 2.297 227 K HA 0.221 4.541 4.320 0.000 0.000 0.286 227 K C -0.455 176.132 176.600 -0.023 0.000 1.053 227 K CA -0.405 55.884 56.287 0.004 0.000 0.940 227 K CB 0.805 33.298 32.500 -0.012 0.000 1.019 227 K HN 0.624 nan 8.250 nan 0.000 0.475 228 c N 5.048 123.636 118.600 -0.020 0.000 2.415 228 c HA 0.268 4.838 4.570 0.000 0.000 0.369 228 c C 0.647 174.691 174.090 -0.077 0.000 1.279 228 c CA -0.544 55.714 56.329 -0.119 0.000 1.886 228 c CB -1.151 41.196 42.510 -0.272 0.000 2.468 228 c HN 0.996 nan 8.230 nan 0.000 0.553 229 N N 2.818 121.461 118.700 -0.096 0.000 2.336 229 N HA 0.028 4.768 4.740 0.000 0.000 0.189 229 N C 0.085 175.566 175.510 -0.049 0.000 1.113 229 N CA -0.036 52.980 53.050 -0.057 0.000 0.858 229 N CB -0.142 38.315 38.487 -0.050 0.000 0.970 229 N HN 0.693 nan 8.380 nan 0.000 0.471 230 N N 2.525 121.173 118.700 -0.086 0.000 2.418 230 N HA -0.089 4.651 4.740 0.000 0.000 0.277 230 N C 0.998 176.529 175.510 0.036 0.000 1.317 230 N CA 0.233 53.256 53.050 -0.046 0.000 0.922 230 N CB 0.527 38.950 38.487 -0.107 0.000 1.194 230 N HN 0.345 nan 8.380 nan 0.000 0.485 231 K N 1.448 121.864 120.400 0.027 0.000 2.189 231 K HA -0.155 4.165 4.320 0.000 0.000 0.207 231 K C 0.108 176.750 176.600 0.069 0.000 1.046 231 K CA 1.531 57.842 56.287 0.040 0.000 0.928 231 K CB -0.190 32.325 32.500 0.025 0.000 0.720 231 K HN 0.354 nan 8.250 nan 0.000 0.458 232 T N 1.113 115.722 114.554 0.092 0.000 3.483 232 T HA 0.179 4.529 4.350 0.000 0.000 0.258 232 T C -0.945 173.872 174.700 0.194 0.000 1.013 232 T CA -0.743 61.424 62.100 0.113 0.000 1.078 232 T CB -0.238 68.680 68.868 0.084 0.000 1.111 232 T HN 0.143 nan 8.240 nan 0.000 0.538 233 F N 3.778 123.738 119.950 0.016 0.000 2.538 233 F HA 0.360 4.887 4.527 0.000 0.000 0.371 233 F C 0.452 176.273 175.800 0.035 0.000 1.087 233 F CA -1.447 56.565 58.000 0.020 0.000 1.250 233 F CB 0.228 39.235 39.000 0.012 0.000 1.110 233 F HN 0.195 nan 8.300 nan 0.000 0.570 234 N N 4.705 123.385 118.700 -0.034 0.000 2.898 234 N HA 0.437 5.177 4.740 0.000 0.000 0.245 234 N C 0.451 175.754 175.510 -0.344 0.000 1.185 234 N CA 0.548 53.508 53.050 -0.150 0.000 0.879 234 N CB 0.370 38.877 38.487 0.032 0.000 1.157 234 N HN 0.955 nan 8.380 nan 0.000 0.503 235 G N 1.628 110.095 108.800 -0.555 0.000 2.602 235 G HA2 -0.339 3.621 3.960 0.000 0.000 0.310 235 G HA3 -0.339 3.621 3.960 0.000 0.000 0.310 235 G C -0.095 174.505 174.900 -0.500 0.000 1.183 235 G CA 0.639 45.469 45.100 -0.450 0.000 0.979 235 G HN 0.580 nan 8.290 nan 0.000 0.545 236 T N 1.689 116.131 114.554 -0.187 0.000 2.910 236 T HA 0.653 5.003 4.350 0.000 0.000 0.293 236 T C 0.618 175.361 174.700 0.071 0.000 1.015 236 T CA 1.306 63.383 62.100 -0.039 0.000 1.094 236 T CB 1.089 69.959 68.868 0.004 0.000 0.968 236 T HN 2.404 nan 8.240 nan 0.000 0.521 237 G N 2.354 111.263 108.800 0.181 0.000 2.339 237 G HA2 0.285 4.245 3.960 0.000 0.000 0.381 237 G HA3 0.285 4.245 3.960 0.000 0.000 0.381 237 G C -3.157 171.896 174.900 0.255 0.000 1.400 237 G CA -1.209 44.027 45.100 0.227 0.000 1.002 237 G HN 0.633 nan 8.290 nan 0.000 0.633 238 P HA 0.386 nan 4.420 nan 0.000 0.274 238 P C 0.436 177.713 177.300 -0.039 0.000 1.470 238 P CA -0.167 62.964 63.100 0.053 0.000 1.001 238 P CB 0.520 32.239 31.700 0.032 0.000 1.332 239 c N 4.552 123.043 118.600 -0.182 0.000 2.633 239 c HA 0.088 4.658 4.570 0.000 0.000 0.415 239 c C 2.189 176.130 174.090 -0.248 0.000 1.393 239 c CA 0.655 56.700 56.329 -0.475 0.000 1.700 239 c CB -0.902 41.148 42.510 -0.768 0.000 2.541 239 c HN 0.781 nan 8.230 nan 0.000 0.603 240 T N 3.173 117.602 114.554 -0.208 0.000 2.673 240 T HA -0.057 4.293 4.350 0.000 0.000 0.248 240 T C 0.872 175.498 174.700 -0.123 0.000 1.080 240 T CA 0.597 62.623 62.100 -0.123 0.000 1.203 240 T CB -0.567 68.250 68.868 -0.086 0.000 0.893 240 T HN 0.738 nan 8.240 nan 0.000 0.404 241 N N 2.098 120.721 118.700 -0.128 0.000 2.416 241 N HA 0.314 5.054 4.740 0.000 0.000 0.265 241 N C -1.113 174.321 175.510 -0.128 0.000 1.195 241 N CA -0.048 52.940 53.050 -0.103 0.000 0.943 241 N CB 0.656 39.093 38.487 -0.082 0.000 1.115 241 N HN 0.417 nan 8.380 nan 0.000 0.481 242 V N 2.183 122.039 119.914 -0.097 0.000 3.120 242 V HA 0.776 4.896 4.120 0.000 0.000 0.303 242 V C -1.408 174.654 176.094 -0.053 0.000 1.238 242 V CA -0.448 61.798 62.300 -0.090 0.000 1.008 242 V CB 2.119 33.879 31.823 -0.105 0.000 1.064 242 V HN 0.844 nan 8.190 nan 0.000 0.434 243 S N 2.189 117.866 115.700 -0.038 0.000 2.550 243 S HA 0.605 5.075 4.470 0.000 0.000 0.270 243 S C -0.679 173.915 174.600 -0.009 0.000 1.145 243 S CA -0.660 57.527 58.200 -0.022 0.000 0.852 243 S CB 1.646 64.833 63.200 -0.022 0.000 1.119 243 S HN 0.923 nan 8.310 nan 0.000 0.465 244 T N 1.996 116.549 114.554 -0.002 0.000 2.919 244 T HA 0.576 4.926 4.350 0.000 0.000 0.302 244 T C 0.207 174.913 174.700 0.011 0.000 1.031 244 T CA -0.182 61.924 62.100 0.010 0.000 1.127 244 T CB 0.509 69.385 68.868 0.012 0.000 0.952 244 T HN 1.294 nan 8.240 nan 0.000 0.540 245 V N 1.647 121.574 119.914 0.021 0.000 3.078 245 V HA 0.554 4.674 4.120 0.000 0.000 0.311 245 V C 0.627 176.739 176.094 0.030 0.000 1.138 245 V CA -1.013 61.299 62.300 0.019 0.000 1.007 245 V CB 2.038 33.871 31.823 0.018 0.000 1.045 245 V HN 0.610 nan 8.190 nan 0.000 0.432 246 Q N 0.809 120.622 119.800 0.022 0.000 2.137 246 Q HA 0.260 4.600 4.340 0.000 0.000 0.198 246 Q C 0.304 176.328 176.000 0.041 0.000 0.960 246 Q CA 1.615 57.435 55.803 0.029 0.000 0.847 246 Q CB 0.067 28.813 28.738 0.014 0.000 0.915 246 Q HN 0.972 nan 8.270 nan 0.000 0.448 247 c N -1.509 117.109 118.600 0.030 0.000 3.086 247 c HA 0.423 4.993 4.570 0.000 0.000 0.311 247 c C 1.424 175.554 174.090 0.067 0.000 1.260 247 c CA -0.410 55.949 56.329 0.050 0.000 1.426 247 c CB 1.156 43.662 42.510 -0.005 0.000 1.826 247 c HN 0.611 nan 8.230 nan 0.000 0.474 248 T N -0.128 114.513 114.554 0.145 0.000 2.472 248 T HA -0.011 4.339 4.350 0.000 0.000 0.249 248 T C 0.454 175.315 174.700 0.268 0.000 1.205 248 T CA 2.208 64.437 62.100 0.214 0.000 1.268 248 T CB -0.395 68.678 68.868 0.340 0.000 0.872 248 T HN 1.096 nan 8.240 nan 0.000 0.393 249 H N -0.878 118.242 119.070 0.084 0.000 2.849 249 H HA 0.423 4.979 4.556 0.000 0.000 0.271 249 H C -0.193 175.298 175.328 0.271 0.000 1.461 249 H CA -0.849 55.246 56.048 0.079 0.000 1.146 249 H CB 0.789 30.592 29.762 0.067 0.000 1.834 249 H HN 0.621 nan 8.280 nan 0.000 0.555 250 G N 1.440 110.326 108.800 0.144 0.000 2.605 250 G HA2 0.455 4.415 3.960 0.000 0.000 0.301 250 G HA3 0.455 4.415 3.960 0.000 0.000 0.301 250 G C -0.008 174.733 174.900 -0.264 0.000 0.881 250 G CA -0.470 44.680 45.100 0.083 0.000 1.553 250 G HN 0.452 nan 8.290 nan 0.000 0.483 251 I N 1.931 122.328 120.570 -0.288 0.000 2.312 251 I HA 0.250 4.420 4.170 0.000 0.000 0.291 251 I C 0.752 176.780 176.117 -0.148 0.000 1.031 251 I CA -0.481 60.666 61.300 -0.255 0.000 1.293 251 I CB 1.166 39.094 38.000 -0.120 0.000 1.403 251 I HN 0.183 nan 8.210 nan 0.000 0.484 252 R N 7.918 128.350 120.500 -0.112 0.000 2.205 252 R HA 0.277 4.617 4.340 0.000 0.000 0.342 252 R C -2.154 174.124 176.300 -0.038 0.000 1.058 252 R CA -1.558 54.490 56.100 -0.087 0.000 0.904 252 R CB 0.828 31.079 30.300 -0.081 0.000 1.089 252 R HN 0.392 nan 8.270 nan 0.000 0.471 253 P HA 0.045 nan 4.420 nan 0.000 0.263 253 P C -0.625 176.709 177.300 0.057 0.000 1.601 253 P CA -0.036 63.087 63.100 0.038 0.000 1.161 253 P CB 0.543 32.284 31.700 0.067 0.000 1.730 254 V N 4.850 124.795 119.914 0.051 0.000 2.370 254 V HA 0.165 4.285 4.120 0.000 0.000 0.279 254 V C 0.626 176.779 176.094 0.097 0.000 1.029 254 V CA -0.745 61.596 62.300 0.068 0.000 0.870 254 V CB 2.014 33.856 31.823 0.032 0.000 0.984 254 V HN 0.198 nan 8.190 nan 0.000 0.451 255 V N 5.689 125.684 119.914 0.135 0.000 2.432 255 V HA 0.757 4.877 4.120 0.000 0.000 0.275 255 V C 0.203 176.368 176.094 0.119 0.000 1.043 255 V CA 0.243 62.614 62.300 0.119 0.000 0.925 255 V CB 1.256 33.153 31.823 0.123 0.000 0.985 255 V HN 1.161 nan 8.190 nan 0.000 0.466 256 S N 2.615 118.381 115.700 0.111 0.000 2.645 256 S HA 0.580 5.050 4.470 0.000 0.000 0.268 256 S C -0.649 174.027 174.600 0.127 0.000 1.110 256 S CA -0.552 57.724 58.200 0.127 0.000 0.823 256 S CB 1.799 65.106 63.200 0.179 0.000 1.091 256 S HN 0.877 nan 8.310 nan 0.000 0.466 257 T N -1.352 113.292 114.554 0.149 0.000 2.950 257 T HA 0.628 4.978 4.350 0.000 0.000 0.288 257 T C 0.829 175.677 174.700 0.247 0.000 1.035 257 T CA -0.023 62.168 62.100 0.151 0.000 1.028 257 T CB 1.285 70.205 68.868 0.086 0.000 1.109 257 T HN 1.640 nan 8.240 nan 0.000 0.514 258 Q N -0.447 119.430 119.800 0.130 0.000 2.069 258 Q HA -0.264 4.076 4.340 0.000 0.000 0.180 258 Q C -0.519 175.548 176.000 0.112 0.000 0.651 258 Q CA 1.587 57.438 55.803 0.080 0.000 1.519 258 Q CB -1.971 26.773 28.738 0.010 0.000 1.838 258 Q HN 0.704 nan 8.270 nan 0.000 0.709 259 L N 0.866 122.168 121.223 0.132 0.000 2.491 259 L HA 0.541 4.881 4.340 0.000 0.000 0.267 259 L C -0.517 176.389 176.870 0.061 0.000 0.971 259 L CA -0.822 54.033 54.840 0.025 0.000 0.857 259 L CB 1.628 43.494 42.059 -0.322 0.000 1.226 259 L HN 0.044 nan 8.230 nan 0.000 0.408 260 L N 4.694 125.948 121.223 0.052 0.000 2.367 260 L HA 0.479 4.819 4.340 0.000 0.000 0.275 260 L C -0.329 176.553 176.870 0.019 0.000 1.129 260 L CA -0.008 54.861 54.840 0.047 0.000 0.839 260 L CB 0.777 42.862 42.059 0.043 0.000 1.133 260 L HN 0.447 nan 8.230 nan 0.000 0.453 261 L N 2.784 124.015 121.223 0.013 0.000 2.309 261 L HA 0.507 4.847 4.340 0.000 0.000 0.261 261 L C 0.248 177.107 176.870 -0.019 0.000 1.021 261 L CA -1.119 53.708 54.840 -0.021 0.000 0.823 261 L CB 1.411 43.437 42.059 -0.056 0.000 1.366 261 L HN 0.478 nan 8.230 nan 0.000 0.423 262 N N 0.285 118.965 118.700 -0.033 0.000 2.710 262 N HA -0.166 4.574 4.740 0.000 0.000 0.249 262 N C -0.161 175.337 175.510 -0.019 0.000 1.059 262 N CA 1.121 54.152 53.050 -0.033 0.000 0.720 262 N CB -0.775 37.683 38.487 -0.049 0.000 0.983 262 N HN 0.970 nan 8.380 nan 0.000 0.544 263 G N -1.930 106.869 108.800 -0.001 0.000 3.209 263 G HA2 0.582 4.542 3.960 0.000 0.000 0.236 263 G HA3 0.582 4.542 3.960 0.000 0.000 0.236 263 G C -0.799 174.123 174.900 0.037 0.000 1.329 263 G CA -0.121 44.988 45.100 0.016 0.000 1.015 263 G HN 0.203 nan 8.290 nan 0.000 0.571 264 S N -0.794 114.948 115.700 0.070 0.000 2.523 264 S HA 0.504 4.974 4.470 0.000 0.000 0.275 264 S C 0.192 174.830 174.600 0.063 0.000 1.281 264 S CA -0.597 57.660 58.200 0.094 0.000 1.050 264 S CB -0.225 63.081 63.200 0.176 0.000 0.937 264 S HN 0.366 nan 8.310 nan 0.000 0.492 265 L N 3.286 124.538 121.223 0.049 0.000 2.400 265 L HA 0.684 5.024 4.340 0.000 0.000 0.264 265 L C 0.612 177.501 176.870 0.032 0.000 1.061 265 L CA -1.057 53.801 54.840 0.031 0.000 0.799 265 L CB 0.891 42.962 42.059 0.019 0.000 1.240 265 L HN 0.722 nan 8.230 nan 0.000 0.461 266 A N 0.104 122.937 122.820 0.022 0.000 2.331 266 A HA 0.268 4.588 4.320 0.000 0.000 0.283 266 A C 0.731 178.327 177.584 0.021 0.000 1.142 266 A CA -0.440 51.611 52.037 0.024 0.000 0.812 266 A CB 0.275 19.287 19.000 0.020 0.000 1.074 266 A HN 0.888 nan 8.150 nan 0.000 0.497 267 E N 1.157 121.371 120.200 0.024 0.000 2.442 267 E HA -0.020 4.330 4.350 0.000 0.000 0.195 267 E C 0.449 177.060 176.600 0.018 0.000 1.030 267 E CA 0.475 56.887 56.400 0.020 0.000 0.869 267 E CB 0.282 29.994 29.700 0.020 0.000 0.857 267 E HN 0.683 nan 8.360 nan 0.000 0.505 268 E N 0.943 121.157 120.200 0.023 0.000 2.184 268 E HA 0.217 4.567 4.350 0.000 0.000 0.194 268 E C 0.221 176.834 176.600 0.022 0.000 0.978 268 E CA 0.517 56.931 56.400 0.024 0.000 0.998 268 E CB 0.528 30.247 29.700 0.032 0.000 1.240 268 E HN 0.154 nan 8.360 nan 0.000 0.492 269 E N -0.248 119.970 120.200 0.030 0.000 2.431 269 E HA 0.379 4.729 4.350 0.000 0.000 0.268 269 E C -0.964 175.645 176.600 0.014 0.000 0.953 269 E CA -0.756 55.659 56.400 0.025 0.000 0.810 269 E CB 2.432 32.167 29.700 0.058 0.000 1.369 269 E HN -0.158 nan 8.360 nan 0.000 0.440 270 V N 1.806 121.713 119.914 -0.012 0.000 2.529 270 V HA 0.099 4.219 4.120 0.000 0.000 0.292 270 V C -0.275 175.821 176.094 0.002 0.000 1.028 270 V CA -0.021 62.261 62.300 -0.030 0.000 1.074 270 V CB 0.371 32.143 31.823 -0.085 0.000 0.958 270 V HN 0.292 nan 8.190 nan 0.000 0.481 271 V N 6.706 126.631 119.914 0.019 0.000 2.495 271 V HA 0.562 4.682 4.120 0.000 0.000 0.298 271 V C -0.032 176.093 176.094 0.052 0.000 1.031 271 V CA -0.535 61.794 62.300 0.047 0.000 0.871 271 V CB 1.712 33.566 31.823 0.052 0.000 0.988 271 V HN 0.801 nan 8.190 nan 0.000 0.432 272 I N 2.199 122.823 120.570 0.090 0.000 2.750 272 I HA 0.856 5.026 4.170 0.000 0.000 0.308 272 I C -0.436 175.804 176.117 0.206 0.000 1.016 272 I CA -0.949 60.433 61.300 0.137 0.000 1.098 272 I CB 2.142 40.254 38.000 0.186 0.000 1.279 272 I HN 0.524 nan 8.210 nan 0.000 0.454 273 R N 1.938 122.526 120.500 0.146 0.000 2.604 273 R HA 0.647 4.987 4.340 0.000 0.000 0.270 273 R C -1.429 174.723 176.300 -0.246 0.000 1.052 273 R CA -0.591 55.539 56.100 0.050 0.000 0.902 273 R CB 2.276 32.564 30.300 -0.020 0.000 1.233 273 R HN 0.870 nan 8.270 nan 0.000 0.455 274 S N 0.643 115.992 115.700 -0.584 0.000 2.547 274 S HA 0.239 4.710 4.470 0.000 0.000 0.270 274 S C 0.423 174.707 174.600 -0.528 0.000 1.150 274 S CA -0.710 57.060 58.200 -0.716 0.000 0.850 274 S CB 1.863 64.320 63.200 -1.240 0.000 1.118 274 S HN 0.239 nan 8.310 nan 0.000 0.461 275 V N 2.259 121.982 119.914 -0.318 0.000 2.358 275 V HA 0.154 4.274 4.120 0.000 0.000 0.246 275 V C 0.870 176.874 176.094 -0.150 0.000 1.047 275 V CA 1.427 63.621 62.300 -0.177 0.000 1.035 275 V CB -0.630 31.124 31.823 -0.115 0.000 0.658 275 V HN 0.782 nan 8.190 nan 0.000 0.452 276 N N -1.160 117.419 118.700 -0.201 0.000 2.599 276 N HA 0.245 4.985 4.740 0.000 0.000 0.283 276 N C -0.240 175.212 175.510 -0.097 0.000 1.160 276 N CA -0.425 52.579 53.050 -0.078 0.000 0.869 276 N CB 1.212 39.680 38.487 -0.031 0.000 1.448 276 N HN 0.073 nan 8.380 nan 0.000 0.535 277 F N 0.721 120.671 119.950 0.001 0.000 2.546 277 F HA -0.021 4.506 4.527 0.000 0.000 0.298 277 F C 2.132 177.935 175.800 0.004 0.000 1.120 277 F CA 0.849 58.850 58.000 0.003 0.000 1.456 277 F CB 0.235 39.239 39.000 0.007 0.000 1.088 277 F HN 0.370 nan 8.300 nan 0.000 0.572 278 T N -2.070 112.580 114.554 0.159 0.000 2.894 278 T HA -0.113 4.237 4.350 0.000 0.000 0.258 278 T C 0.604 175.337 174.700 0.054 0.000 1.043 278 T CA 0.562 62.720 62.100 0.096 0.000 1.141 278 T CB -0.254 68.659 68.868 0.075 0.000 0.873 278 T HN -0.024 nan 8.240 nan 0.000 0.449 279 D N 2.685 123.103 120.400 0.031 0.000 2.342 279 D HA 0.044 4.684 4.640 0.000 0.000 0.260 279 D C 1.041 177.344 176.300 0.005 0.000 1.278 279 D CA -0.404 53.603 54.000 0.011 0.000 0.910 279 D CB 0.248 41.046 40.800 -0.003 0.000 1.079 279 D HN 0.174 nan 8.370 nan 0.000 0.496 280 N N 3.636 122.344 118.700 0.013 0.000 2.430 280 N HA -0.214 4.526 4.740 0.000 0.000 0.186 280 N C 1.392 176.901 175.510 -0.001 0.000 1.032 280 N CA 1.275 54.332 53.050 0.011 0.000 0.893 280 N CB -0.422 38.075 38.487 0.016 0.000 0.957 280 N HN 0.313 nan 8.380 nan 0.000 0.442 281 A N -0.147 122.669 122.820 -0.007 0.000 2.119 281 A HA -0.011 4.309 4.320 0.000 0.000 0.217 281 A C 0.760 178.329 177.584 -0.025 0.000 1.153 281 A CA 0.371 52.401 52.037 -0.012 0.000 0.692 281 A CB -0.248 18.745 19.000 -0.010 0.000 0.799 281 A HN 0.295 nan 8.150 nan 0.000 0.458 282 K N 1.292 121.669 120.400 -0.039 0.000 2.234 282 K HA 0.335 4.655 4.320 0.000 0.000 0.282 282 K C -0.480 176.072 176.600 -0.079 0.000 1.039 282 K CA -0.284 55.965 56.287 -0.065 0.000 0.928 282 K CB 0.883 33.328 32.500 -0.090 0.000 1.039 282 K HN 0.119 nan 8.250 nan 0.000 0.470 283 T N 3.115 117.625 114.554 -0.074 0.000 2.946 283 T HA 0.072 4.422 4.350 0.000 0.000 0.311 283 T C 0.478 175.112 174.700 -0.110 0.000 1.063 283 T CA 0.238 62.296 62.100 -0.069 0.000 1.139 283 T CB 0.137 68.973 68.868 -0.053 0.000 0.994 283 T HN 0.341 nan 8.240 nan 0.000 0.547 284 I N 3.602 124.124 120.570 -0.079 0.000 2.410 284 I HA 0.401 4.571 4.170 0.000 0.000 0.286 284 I C -0.011 176.087 176.117 -0.032 0.000 1.009 284 I CA -0.675 60.572 61.300 -0.089 0.000 1.111 284 I CB 1.289 39.282 38.000 -0.011 0.000 1.262 284 I HN 0.450 nan 8.210 nan 0.000 0.443 285 I N 6.383 126.930 120.570 -0.038 0.000 2.499 285 I HA 0.427 4.597 4.170 0.000 0.000 0.296 285 I C -0.399 175.732 176.117 0.022 0.000 0.992 285 I CA -0.885 60.411 61.300 -0.006 0.000 1.297 285 I CB 1.792 39.782 38.000 -0.017 0.000 1.410 285 I HN 0.181 nan 8.210 nan 0.000 0.507 286 V N 5.183 125.114 119.914 0.028 0.000 2.531 286 V HA 0.286 4.406 4.120 0.000 0.000 0.301 286 V C -0.334 175.770 176.094 0.017 0.000 1.034 286 V CA -0.633 61.683 62.300 0.027 0.000 0.865 286 V CB 1.605 33.442 31.823 0.023 0.000 0.995 286 V HN 0.736 nan 8.190 nan 0.000 0.424 287 Q N 4.242 124.051 119.800 0.014 0.000 2.314 287 Q HA 0.604 4.944 4.340 0.000 0.000 0.259 287 Q C -1.153 174.843 176.000 -0.006 0.000 0.951 287 Q CA -0.503 55.307 55.803 0.012 0.000 0.909 287 Q CB 1.420 30.170 28.738 0.021 0.000 1.236 287 Q HN 0.699 nan 8.270 nan 0.000 0.444 288 L N 3.328 124.542 121.223 -0.014 0.000 2.439 288 L HA 0.181 4.521 4.340 0.000 0.000 0.261 288 L C 1.156 178.009 176.870 -0.029 0.000 1.153 288 L CA -0.567 54.249 54.840 -0.039 0.000 0.808 288 L CB 0.637 42.667 42.059 -0.049 0.000 1.126 288 L HN 0.780 nan 8.230 nan 0.000 0.460 289 N N 0.099 118.771 118.700 -0.046 0.000 2.148 289 N HA -0.023 4.717 4.740 0.000 0.000 0.186 289 N C 0.062 175.557 175.510 -0.025 0.000 1.031 289 N CA 0.901 53.931 53.050 -0.032 0.000 0.848 289 N CB 0.326 38.785 38.487 -0.045 0.000 1.005 289 N HN 0.587 nan 8.380 nan 0.000 0.427 290 T N -0.183 114.349 114.554 -0.037 0.000 2.887 290 T HA 0.407 4.757 4.350 0.000 0.000 0.288 290 T C -0.210 174.477 174.700 -0.022 0.000 1.021 290 T CA -0.660 61.425 62.100 -0.026 0.000 1.000 290 T CB 2.220 71.071 68.868 -0.028 0.000 1.034 290 T HN -0.128 nan 8.240 nan 0.000 0.467 291 S N 1.317 117.012 115.700 -0.008 0.000 2.585 291 S HA 0.502 4.972 4.470 0.000 0.000 0.273 291 S C 0.044 174.650 174.600 0.011 0.000 1.339 291 S CA -0.681 57.519 58.200 0.000 0.000 1.028 291 S CB 0.449 63.648 63.200 -0.001 0.000 0.906 291 S HN 0.496 nan 8.310 nan 0.000 0.528 292 V N 1.939 121.872 119.914 0.031 0.000 3.001 292 V HA 0.497 4.617 4.120 0.000 0.000 0.314 292 V C -0.397 175.711 176.094 0.024 0.000 1.099 292 V CA -0.942 61.397 62.300 0.065 0.000 0.989 292 V CB 2.053 33.994 31.823 0.197 0.000 1.040 292 V HN 0.829 nan 8.190 nan 0.000 0.434 293 E N 1.941 122.146 120.200 0.008 0.000 2.207 293 E HA 0.686 5.036 4.350 0.000 0.000 0.270 293 E C -1.040 175.521 176.600 -0.066 0.000 0.927 293 E CA -0.595 55.786 56.400 -0.032 0.000 0.799 293 E CB 3.009 32.695 29.700 -0.024 0.000 1.172 293 E HN 0.645 nan 8.360 nan 0.000 0.404 294 I N 2.593 123.103 120.570 -0.100 0.000 2.517 294 I HA 0.297 4.467 4.170 0.000 0.000 0.280 294 I C -1.718 174.335 176.117 -0.108 0.000 1.061 294 I CA -0.725 60.496 61.300 -0.131 0.000 1.091 294 I CB 0.693 38.565 38.000 -0.214 0.000 1.205 294 I HN 0.413 nan 8.210 nan 0.000 0.459 295 N N 6.751 125.417 118.700 -0.056 0.000 2.426 295 N HA 0.555 5.295 4.740 0.000 0.000 0.275 295 N C -1.266 174.255 175.510 0.018 0.000 1.019 295 N CA -0.254 52.781 53.050 -0.025 0.000 0.941 295 N CB 1.502 39.990 38.487 0.003 0.000 1.123 295 N HN 0.438 nan 8.380 nan 0.000 0.486 296 c N 0.334 118.937 118.600 0.005 0.000 2.994 296 c HA 0.855 5.425 4.570 0.000 0.000 0.304 296 c C -0.154 173.970 174.090 0.057 0.000 1.273 296 c CA -0.734 55.632 56.329 0.062 0.000 1.537 296 c CB 1.593 44.115 42.510 0.019 0.000 2.001 296 c HN 0.849 nan 8.230 nan 0.000 0.471 297 T N -1.643 112.990 114.554 0.133 0.000 2.883 297 T HA 0.540 4.890 4.350 0.000 0.000 0.301 297 T C 0.902 175.784 174.700 0.303 0.000 1.158 297 T CA 0.133 62.315 62.100 0.136 0.000 1.007 297 T CB 1.444 70.313 68.868 0.002 0.000 1.186 297 T HN 0.925 nan 8.240 nan 0.000 0.499 298 G N 0.184 109.143 108.800 0.265 0.000 2.470 298 G HA2 0.260 4.220 3.960 0.000 0.000 0.220 298 G HA3 0.260 4.220 3.960 0.000 0.000 0.220 298 G C 0.803 175.648 174.900 -0.093 0.000 1.121 298 G CA 0.444 45.598 45.100 0.090 0.000 0.766 298 G HN 1.195 nan 8.290 nan 0.000 0.553 330 H N -1.903 117.261 119.070 0.156 0.000 2.946 330 H HA 0.822 5.378 4.556 0.000 0.000 0.365 330 H C -1.225 174.207 175.328 0.175 0.000 1.197 330 H CA -1.419 54.716 56.048 0.145 0.000 1.131 330 H CB 1.398 31.210 29.762 0.084 0.000 1.849 330 H HN 0.080 nan 8.280 nan 0.000 0.555 331 c N 2.242 121.032 118.600 0.317 0.000 2.446 331 c HA 0.515 5.085 4.570 0.000 0.000 0.329 331 c C -0.662 173.491 174.090 0.104 0.000 1.166 331 c CA -0.797 55.653 56.329 0.201 0.000 1.341 331 c CB -0.251 42.366 42.510 0.179 0.000 1.970 331 c HN 1.027 nan 8.230 nan 0.000 0.452 332 N N 2.878 121.617 118.700 0.065 0.000 2.321 332 N HA 0.782 5.522 4.740 0.000 0.000 0.299 332 N C -0.989 174.493 175.510 -0.046 0.000 1.048 332 N CA -0.635 52.411 53.050 -0.007 0.000 0.836 332 N CB 1.416 39.894 38.487 -0.015 0.000 1.269 332 N HN 0.815 nan 8.380 nan 0.000 0.486 333 I N 0.761 121.279 120.570 -0.087 0.000 2.582 333 I HA 0.464 4.634 4.170 0.000 0.000 0.292 333 I C -0.916 175.166 176.117 -0.057 0.000 1.066 333 I CA -0.755 60.484 61.300 -0.101 0.000 1.053 333 I CB 2.116 39.984 38.000 -0.220 0.000 1.241 333 I HN 0.604 nan 8.210 nan 0.000 0.421 334 S N 6.654 122.347 115.700 -0.012 0.000 2.575 334 S HA 0.011 4.481 4.470 0.000 0.000 0.295 334 S C 1.150 175.780 174.600 0.050 0.000 1.267 334 S CA -0.098 58.113 58.200 0.018 0.000 1.074 334 S CB 0.657 63.876 63.200 0.031 0.000 0.829 334 S HN 0.782 nan 8.310 nan 0.000 0.497 335 R N 2.908 123.431 120.500 0.039 0.000 2.081 335 R HA -0.148 4.192 4.340 0.000 0.000 0.235 335 R C 2.146 178.506 176.300 0.100 0.000 1.131 335 R CA 1.560 57.699 56.100 0.064 0.000 0.960 335 R CB -0.511 29.810 30.300 0.036 0.000 0.856 335 R HN 0.742 nan 8.270 nan 0.000 0.436 336 A N 1.169 124.034 122.820 0.075 0.000 1.872 336 A HA -0.099 4.221 4.320 0.000 0.000 0.214 336 A C 2.013 179.643 177.584 0.077 0.000 1.187 336 A CA 1.336 53.417 52.037 0.072 0.000 0.614 336 A CB -0.341 18.688 19.000 0.048 0.000 0.826 336 A HN 0.318 nan 8.150 nan 0.000 0.442 337 K N -1.902 118.543 120.400 0.075 0.000 2.044 337 K HA -0.242 4.078 4.320 0.000 0.000 0.210 337 K C 1.800 178.449 176.600 0.082 0.000 1.049 337 K CA 1.881 58.208 56.287 0.066 0.000 0.927 337 K CB -0.269 32.275 32.500 0.073 0.000 0.713 337 K HN 0.684 nan 8.250 nan 0.000 0.443 338 W N 1.663 122.931 121.300 -0.053 0.000 2.476 338 W HA -0.002 4.658 4.660 0.000 0.000 0.281 338 W C 1.832 178.319 176.519 -0.053 0.000 1.230 338 W CA 0.790 58.085 57.345 -0.083 0.000 1.287 338 W CB -0.130 29.255 29.460 -0.123 0.000 1.108 338 W HN 0.126 nan 8.180 nan 0.000 0.567 339 N N 0.223 119.020 118.700 0.162 0.000 2.309 339 N HA -0.209 4.531 4.740 0.000 0.000 0.182 339 N C 1.629 177.180 175.510 0.068 0.000 1.018 339 N CA 0.999 54.168 53.050 0.198 0.000 0.876 339 N CB -0.524 38.117 38.487 0.257 0.000 0.972 339 N HN 0.288 nan 8.380 nan 0.000 0.434 340 N N 0.603 119.286 118.700 -0.027 0.000 2.106 340 N HA -0.134 4.606 4.740 0.000 0.000 0.188 340 N C 1.656 177.014 175.510 -0.254 0.000 1.029 340 N CA 1.902 54.897 53.050 -0.092 0.000 0.848 340 N CB -0.173 38.282 38.487 -0.054 0.000 1.007 340 N HN 0.313 nan 8.380 nan 0.000 0.423 341 T N -0.484 113.856 114.554 -0.356 0.000 2.881 341 T HA -0.055 4.295 4.350 0.000 0.000 0.270 341 T C 2.259 176.593 174.700 -0.610 0.000 1.068 341 T CA 0.654 62.473 62.100 -0.469 0.000 1.131 341 T CB -0.401 68.115 68.868 -0.586 0.000 0.871 341 T HN 0.133 nan 8.240 nan 0.000 0.479 342 L N 1.195 121.977 121.223 -0.735 0.000 2.027 342 L HA -0.024 4.316 4.340 0.000 0.000 0.206 342 L C 2.915 179.212 176.870 -0.955 0.000 1.074 342 L CA 1.936 56.281 54.840 -0.825 0.000 0.745 342 L CB -0.427 41.282 42.059 -0.585 0.000 0.898 342 L HN 0.443 nan 8.230 nan 0.000 0.433 343 K N -0.494 119.227 120.400 -1.130 0.000 2.288 343 K HA -0.160 4.160 4.320 0.000 0.000 0.201 343 K C 1.842 178.137 176.600 -0.509 0.000 1.048 343 K CA 1.023 56.704 56.287 -1.010 0.000 0.956 343 K CB -0.154 32.011 32.500 -0.558 0.000 0.746 343 K HN 0.364 nan 8.250 nan 0.000 0.461 344 Q N 0.963 120.516 119.800 -0.412 0.000 2.020 344 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 344 Q C 2.215 178.036 176.000 -0.298 0.000 0.974 344 Q CA 1.518 57.144 55.803 -0.294 0.000 0.829 344 Q CB -0.164 28.429 28.738 -0.242 0.000 0.894 344 Q HN 0.356 nan 8.270 nan 0.000 0.433 345 I N 0.875 121.267 120.570 -0.297 0.000 2.361 345 I HA -0.251 3.919 4.170 0.000 0.000 0.251 345 I C 2.329 178.340 176.117 -0.176 0.000 1.133 345 I CA 0.863 62.047 61.300 -0.192 0.000 1.413 345 I CB -0.375 37.546 38.000 -0.132 0.000 1.073 345 I HN 0.151 nan 8.210 nan 0.000 0.424 346 A N -0.124 122.533 122.820 -0.271 0.000 2.015 346 A HA -0.105 4.215 4.320 0.000 0.000 0.219 346 A C 2.120 179.535 177.584 -0.281 0.000 1.163 346 A CA 1.244 53.087 52.037 -0.324 0.000 0.646 346 A CB -0.466 18.198 19.000 -0.561 0.000 0.806 346 A HN 0.352 nan 8.150 nan 0.000 0.448 347 S N -0.031 115.479 115.700 -0.317 0.000 2.906 347 S HA 0.111 4.581 4.470 0.000 0.000 0.234 347 S C 0.777 175.005 174.600 -0.620 0.000 0.973 347 S CA 0.881 58.861 58.200 -0.367 0.000 1.036 347 S CB -0.457 62.538 63.200 -0.341 0.000 0.798 347 S HN 0.824 nan 8.310 nan 0.000 0.498 348 K N -0.888 119.242 120.400 -0.450 0.000 2.430 348 K HA 0.133 4.453 4.320 0.000 0.000 0.158 348 K C -0.318 176.165 176.600 -0.195 0.000 1.655 348 K CA -0.287 55.727 56.287 -0.455 0.000 1.051 348 K CB -0.699 31.423 32.500 -0.630 0.000 1.547 348 K HN 0.132 nan 8.250 nan 0.000 0.505 349 L N 2.310 123.446 121.223 -0.145 0.000 2.492 349 L HA 0.143 4.483 4.340 0.000 0.000 0.280 349 L C 1.942 178.791 176.870 -0.035 0.000 1.240 349 L CA -0.197 54.604 54.840 -0.065 0.000 0.831 349 L CB 0.253 42.260 42.059 -0.088 0.000 1.100 349 L HN 0.280 nan 8.230 nan 0.000 0.505 350 R N 1.468 121.990 120.500 0.038 0.000 2.586 350 R HA -0.387 3.953 4.340 0.000 0.000 0.190 350 R C 1.729 178.025 176.300 -0.007 0.000 0.775 350 R CA 2.774 58.917 56.100 0.071 0.000 0.624 350 R CB -0.923 29.435 30.300 0.097 0.000 0.780 350 R HN 0.844 nan 8.270 nan 0.000 0.363 351 E N 0.060 120.251 120.200 -0.015 0.000 2.253 351 E HA -0.218 4.132 4.350 0.000 0.000 0.202 351 E C -0.277 176.295 176.600 -0.048 0.000 1.014 351 E CA 1.453 57.843 56.400 -0.016 0.000 0.823 351 E CB 0.088 29.784 29.700 -0.006 0.000 0.736 351 E HN 0.359 nan 8.360 nan 0.000 0.478 352 Q N -2.138 117.606 119.800 -0.092 0.000 2.199 352 Q HA -0.182 4.158 4.340 0.000 0.000 0.282 352 Q C -0.591 175.429 176.000 0.035 0.000 1.163 352 Q CA 0.819 56.528 55.803 -0.156 0.000 0.581 352 Q CB -2.160 26.439 28.738 -0.232 0.000 0.911 352 Q HN 0.513 nan 8.270 nan 0.000 0.335 353 F N -1.414 118.454 119.950 -0.137 0.000 3.084 353 F HA -0.246 4.281 4.527 0.000 0.000 0.286 353 F C 0.980 176.740 175.800 -0.068 0.000 0.855 353 F CA 1.514 59.459 58.000 -0.091 0.000 1.091 353 F CB -0.882 38.064 39.000 -0.090 0.000 1.177 353 F HN 0.558 nan 8.300 nan 0.000 0.542 354 G N 1.695 110.563 108.800 0.113 0.000 2.257 354 G HA2 -0.128 3.832 3.960 0.000 0.000 0.235 354 G HA3 -0.128 3.832 3.960 0.000 0.000 0.235 354 G C 1.014 175.979 174.900 0.109 0.000 1.225 354 G CA 0.189 45.336 45.100 0.079 0.000 0.878 354 G HN 0.715 nan 8.290 nan 0.000 0.505 355 N N 1.119 119.872 118.700 0.089 0.000 2.137 355 N HA -0.138 4.602 4.740 0.000 0.000 0.190 355 N C 0.592 176.147 175.510 0.074 0.000 1.017 355 N CA 1.178 54.278 53.050 0.084 0.000 0.859 355 N CB 0.013 38.530 38.487 0.049 0.000 1.002 355 N HN 0.481 nan 8.380 nan 0.000 0.428 356 N N -0.920 117.818 118.700 0.062 0.000 4.851 356 N HA 0.067 4.807 4.740 0.000 0.000 0.190 356 N C -2.024 173.530 175.510 0.073 0.000 1.101 356 N CA -0.286 52.805 53.050 0.070 0.000 0.958 356 N CB 1.113 39.644 38.487 0.074 0.000 1.570 356 N HN 0.236 nan 8.380 nan 0.000 0.601 357 K N -1.482 118.980 120.400 0.103 0.000 3.073 357 K HA 0.347 4.667 4.320 0.000 0.000 0.300 357 K C -1.539 175.152 176.600 0.153 0.000 1.082 357 K CA -0.755 55.602 56.287 0.117 0.000 0.803 357 K CB -0.094 32.441 32.500 0.058 0.000 1.488 357 K HN 0.211 nan 8.250 nan 0.000 0.372 358 T N 1.456 116.082 114.554 0.121 0.000 2.761 358 T HA 0.410 4.760 4.350 0.000 0.000 0.296 358 T C -0.293 174.318 174.700 -0.148 0.000 0.934 358 T CA -0.307 61.758 62.100 -0.058 0.000 1.091 358 T CB -0.033 68.793 68.868 -0.070 0.000 0.896 358 T HN 0.306 nan 8.240 nan 0.000 0.515 359 I N 4.221 124.660 120.570 -0.218 0.000 2.339 359 I HA 0.411 4.581 4.170 0.000 0.000 0.290 359 I C -0.168 175.782 176.117 -0.278 0.000 0.994 359 I CA -0.386 60.766 61.300 -0.247 0.000 1.191 359 I CB 0.938 38.765 38.000 -0.288 0.000 1.343 359 I HN 0.569 nan 8.210 nan 0.000 0.458 360 I N 6.192 126.593 120.570 -0.283 0.000 2.433 360 I HA 0.369 4.539 4.170 0.000 0.000 0.292 360 I C -1.057 174.957 176.117 -0.171 0.000 1.001 360 I CA -0.620 60.571 61.300 -0.181 0.000 1.119 360 I CB 1.393 39.339 38.000 -0.091 0.000 1.289 360 I HN 0.230 nan 8.210 nan 0.000 0.438 361 F N 5.730 125.799 119.950 0.198 0.000 2.361 361 F HA 0.511 5.038 4.527 0.000 0.000 0.364 361 F C 0.372 176.300 175.800 0.213 0.000 1.117 361 F CA -0.605 57.545 58.000 0.251 0.000 1.071 361 F CB 0.993 40.221 39.000 0.379 0.000 1.188 361 F HN 0.295 nan 8.300 nan 0.000 0.464 362 K N 1.271 121.888 120.400 0.362 0.000 2.312 362 K HA 0.495 4.815 4.320 0.000 0.000 0.236 362 K C -0.403 176.358 176.600 0.268 0.000 1.079 362 K CA -1.065 55.372 56.287 0.249 0.000 0.900 362 K CB 1.902 34.490 32.500 0.146 0.000 1.297 362 K HN 0.445 nan 8.250 nan 0.000 0.498 363 Q N 0.233 120.148 119.800 0.193 0.000 2.385 363 Q HA 0.225 4.565 4.340 0.000 0.000 0.262 363 Q C -0.631 175.415 176.000 0.076 0.000 1.050 363 Q CA -0.431 55.466 55.803 0.157 0.000 0.903 363 Q CB 2.003 30.856 28.738 0.191 0.000 1.325 363 Q HN 0.573 nan 8.270 nan 0.000 0.485 364 S N -0.208 115.516 115.700 0.041 0.000 2.573 364 S HA -0.044 4.426 4.470 0.000 0.000 0.297 364 S C 0.973 175.595 174.600 0.037 0.000 1.280 364 S CA 0.185 58.399 58.200 0.023 0.000 1.061 364 S CB 0.322 63.535 63.200 0.022 0.000 0.812 364 S HN 0.590 nan 8.310 nan 0.000 0.500 365 S N 3.046 118.763 115.700 0.027 0.000 2.387 365 S HA 0.323 4.793 4.470 0.000 0.000 0.226 365 S C 0.958 175.574 174.600 0.026 0.000 1.026 365 S CA 0.560 58.776 58.200 0.028 0.000 0.972 365 S CB -0.304 62.909 63.200 0.021 0.000 0.814 365 S HN 1.157 nan 8.310 nan 0.000 0.477 366 G N -1.399 107.416 108.800 0.025 0.000 2.341 366 G HA2 0.513 4.473 3.960 0.000 0.000 0.293 366 G HA3 0.513 4.473 3.960 0.000 0.000 0.293 366 G C -0.480 174.433 174.900 0.023 0.000 1.298 366 G CA -0.052 45.063 45.100 0.025 0.000 0.868 366 G HN 1.003 nan 8.290 nan 0.000 0.540 367 G N -0.885 107.928 108.800 0.022 0.000 2.384 367 G HA2 0.420 4.380 3.960 0.000 0.000 0.668 367 G HA3 0.420 4.380 3.960 0.000 0.000 0.668 367 G C -0.688 174.230 174.900 0.030 0.000 1.280 367 G CA 0.260 45.373 45.100 0.021 0.000 0.992 367 G HN 1.248 nan 8.290 nan 0.000 0.512 368 D N 1.059 121.478 120.400 0.031 0.000 2.515 368 D HA 0.257 4.897 4.640 0.000 0.000 0.230 368 D C -0.969 175.380 176.300 0.082 0.000 1.181 368 D CA 0.178 54.205 54.000 0.044 0.000 0.875 368 D CB 0.636 41.463 40.800 0.045 0.000 1.213 368 D HN 0.141 nan 8.370 nan 0.000 0.478 369 P HA -0.120 nan 4.420 nan 0.000 0.216 369 P C 0.724 178.223 177.300 0.332 0.000 1.153 369 P CA 1.161 64.384 63.100 0.205 0.000 0.848 369 P CB 0.229 31.989 31.700 0.100 0.000 0.787 370 E N -1.070 119.317 120.200 0.312 0.000 2.204 370 E HA -0.132 4.218 4.350 0.000 0.000 0.195 370 E C 1.751 178.385 176.600 0.057 0.000 0.990 370 E CA 0.880 57.348 56.400 0.113 0.000 0.821 370 E CB -0.729 29.020 29.700 0.082 0.000 0.750 370 E HN 0.216 nan 8.360 nan 0.000 0.477 371 I N -0.418 120.198 120.570 0.076 0.000 2.494 371 I HA -0.079 4.091 4.170 0.000 0.000 0.250 371 I C 1.902 178.051 176.117 0.054 0.000 1.112 371 I CA 0.588 61.918 61.300 0.051 0.000 1.438 371 I CB -0.653 37.370 38.000 0.038 0.000 1.111 371 I HN -0.030 nan 8.210 nan 0.000 0.431 372 V N 0.720 120.679 119.914 0.075 0.000 2.970 372 V HA -0.064 4.056 4.120 0.000 0.000 0.260 372 V C 1.045 177.204 176.094 0.108 0.000 1.100 372 V CA 1.328 63.675 62.300 0.078 0.000 1.122 372 V CB -1.100 30.770 31.823 0.079 0.000 0.721 372 V HN 0.585 nan 8.190 nan 0.000 0.483 373 T N -3.393 111.240 114.554 0.132 0.000 2.906 373 T HA 0.418 4.768 4.350 0.000 0.000 0.295 373 T C -0.471 174.326 174.700 0.162 0.000 1.075 373 T CA -0.607 61.592 62.100 0.166 0.000 1.005 373 T CB 1.637 70.629 68.868 0.206 0.000 1.136 373 T HN 0.206 nan 8.240 nan 0.000 0.498 374 H N 1.629 120.784 119.070 0.143 0.000 3.356 374 H HA 0.449 5.005 4.556 0.000 0.000 0.260 374 H C -0.259 175.210 175.328 0.237 0.000 1.570 374 H CA -0.165 55.993 56.048 0.183 0.000 1.547 374 H CB -0.930 28.953 29.762 0.201 0.000 1.774 374 H HN 0.550 nan 8.280 nan 0.000 0.542 375 S N 5.214 120.807 115.700 -0.179 0.000 2.562 375 S HA 0.516 4.986 4.470 0.000 0.000 0.275 375 S C -0.758 173.692 174.600 -0.250 0.000 1.281 375 S CA -0.329 57.590 58.200 -0.467 0.000 1.045 375 S CB 0.328 63.100 63.200 -0.712 0.000 0.962 375 S HN 0.609 nan 8.310 nan 0.000 0.503 376 F N -0.675 119.060 119.950 -0.358 0.000 2.773 376 F HA 0.502 5.029 4.527 0.000 0.000 0.314 376 F C -1.098 174.580 175.800 -0.204 0.000 1.160 376 F CA -1.214 56.630 58.000 -0.261 0.000 0.920 376 F CB 1.104 39.888 39.000 -0.360 0.000 1.323 376 F HN 0.411 nan 8.300 nan 0.000 0.457 377 N N 1.482 120.137 118.700 -0.075 0.000 2.527 377 N HA 0.286 5.026 4.740 0.000 0.000 0.236 377 N C -1.622 173.858 175.510 -0.050 0.000 0.999 377 N CA -0.097 52.772 53.050 -0.302 0.000 0.935 377 N CB 1.314 39.546 38.487 -0.425 0.000 1.132 377 N HN 0.883 nan 8.380 nan 0.000 0.511 378 C N 3.068 122.309 119.300 -0.098 0.000 2.273 378 C HA 0.579 5.039 4.460 0.000 0.000 0.328 378 C C 1.537 176.524 174.990 -0.007 0.000 1.275 378 C CA 0.446 59.397 59.018 -0.112 0.000 1.704 378 C CB -1.053 26.314 27.740 -0.622 0.000 2.326 378 C HN 0.908 nan 8.230 nan 0.000 0.517 379 G N 4.338 113.135 108.800 -0.005 0.000 2.321 379 G HA2 0.133 4.093 3.960 0.000 0.000 0.287 379 G HA3 0.133 4.093 3.960 0.000 0.000 0.287 379 G C 1.271 176.200 174.900 0.048 0.000 1.018 379 G CA 1.274 46.391 45.100 0.028 0.000 0.855 379 G HN 2.704 nan 8.290 nan 0.000 0.507 380 G N -1.712 107.105 108.800 0.028 0.000 2.336 380 G HA2 -0.251 3.709 3.960 0.000 0.000 0.233 380 G HA3 -0.251 3.709 3.960 0.000 0.000 0.233 380 G C 0.342 175.199 174.900 -0.071 0.000 1.053 380 G CA 0.789 45.897 45.100 0.013 0.000 0.625 380 G HN 0.944 nan 8.290 nan 0.000 0.511 381 E N 0.071 120.276 120.200 0.009 0.000 2.349 381 E HA 0.567 4.917 4.350 0.000 0.000 0.262 381 E C -0.618 175.954 176.600 -0.048 0.000 1.088 381 E CA -0.487 55.947 56.400 0.056 0.000 0.899 381 E CB 0.497 30.290 29.700 0.154 0.000 1.044 381 E HN 0.210 nan 8.360 nan 0.000 0.420 382 F N 1.480 121.471 119.950 0.069 0.000 2.361 382 F HA 0.256 4.783 4.527 0.000 0.000 0.364 382 F C -0.032 175.756 175.800 -0.020 0.000 1.120 382 F CA -0.506 57.512 58.000 0.030 0.000 1.102 382 F CB 0.366 39.415 39.000 0.082 0.000 1.183 382 F HN 0.211 nan 8.300 nan 0.000 0.476 383 F N 2.809 122.481 119.950 -0.465 0.000 2.399 383 F HA 0.381 4.908 4.527 0.000 0.000 0.334 383 F C -0.603 174.871 175.800 -0.544 0.000 1.097 383 F CA -1.100 56.565 58.000 -0.558 0.000 1.076 383 F CB 0.832 39.122 39.000 -1.183 0.000 1.162 383 F HN 0.251 nan 8.300 nan 0.000 0.495 384 Y N 1.739 121.977 120.300 -0.103 0.000 2.646 384 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 384 Y C -0.400 175.539 175.900 0.065 0.000 1.004 384 Y CA -0.948 57.140 58.100 -0.020 0.000 1.301 384 Y CB 1.174 39.618 38.460 -0.026 0.000 1.093 384 Y HN 0.450 nan 8.280 nan 0.000 0.530 385 C N 3.591 123.026 119.300 0.225 0.000 2.394 385 C HA 0.222 4.682 4.460 0.000 0.000 0.362 385 C C 0.651 175.785 174.990 0.240 0.000 1.268 385 C CA -0.789 58.402 59.018 0.288 0.000 1.828 385 C CB -0.928 27.079 27.740 0.445 0.000 2.442 385 C HN 0.758 nan 8.230 nan 0.000 0.549 386 N N 2.239 121.050 118.700 0.185 0.000 2.431 386 N HA 0.011 4.751 4.740 0.000 0.000 0.265 386 N C 0.747 176.337 175.510 0.135 0.000 1.184 386 N CA 0.282 53.421 53.050 0.149 0.000 0.943 386 N CB 0.794 39.349 38.487 0.113 0.000 1.080 386 N HN 0.734 nan 8.380 nan 0.000 0.477 387 S N 1.195 116.992 115.700 0.160 0.000 2.575 387 S HA 0.052 4.522 4.470 0.000 0.000 0.237 387 S C 1.125 175.817 174.600 0.154 0.000 0.975 387 S CA -0.402 57.882 58.200 0.141 0.000 0.960 387 S CB -0.266 63.091 63.200 0.262 0.000 0.822 387 S HN 0.472 nan 8.310 nan 0.000 0.472 388 T N 2.942 117.577 114.554 0.135 0.000 2.760 388 T HA -0.199 4.151 4.350 0.000 0.000 0.269 388 T C 1.618 176.370 174.700 0.086 0.000 1.047 388 T CA 1.846 64.027 62.100 0.136 0.000 1.139 388 T CB -0.362 68.564 68.868 0.097 0.000 0.855 388 T HN 0.610 nan 8.240 nan 0.000 0.471 389 Q N -0.166 119.639 119.800 0.008 0.000 2.436 389 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 389 Q C 1.982 177.891 176.000 -0.153 0.000 0.965 389 Q CA 0.556 56.331 55.803 -0.048 0.000 0.910 389 Q CB -0.100 28.601 28.738 -0.062 0.000 0.980 389 Q HN 0.503 nan 8.270 nan 0.000 0.491 390 L N -1.325 119.695 121.223 -0.338 0.000 2.357 390 L HA 0.109 4.449 4.340 0.000 0.000 0.211 390 L C 0.089 176.588 176.870 -0.618 0.000 1.075 390 L CA 0.238 54.588 54.840 -0.816 0.000 0.830 390 L CB 0.427 41.504 42.059 -1.636 0.000 0.996 390 L HN 0.109 nan 8.230 nan 0.000 0.467 391 F N 0.198 120.215 119.950 0.113 0.000 2.389 391 F HA 0.340 4.867 4.527 0.000 0.000 0.327 391 F C -0.135 175.787 175.800 0.205 0.000 1.204 391 F CA -0.656 57.459 58.000 0.192 0.000 1.209 391 F CB 0.192 39.288 39.000 0.161 0.000 1.460 391 F HN -0.103 nan 8.300 nan 0.000 0.537 392 N N 1.509 120.393 118.700 0.308 0.000 2.976 392 N HA 0.370 5.110 4.740 0.000 0.000 0.220 392 N C -1.344 174.268 175.510 0.171 0.000 1.428 392 N CA -0.020 53.162 53.050 0.220 0.000 0.748 392 N CB 0.709 39.280 38.487 0.141 0.000 1.484 392 N HN 0.318 nan 8.380 nan 0.000 0.578 393 S N -0.265 115.562 115.700 0.211 0.000 2.636 393 S HA 0.703 5.173 4.470 0.000 0.000 0.268 393 S C -1.243 173.323 174.600 -0.056 0.000 1.159 393 S CA -0.775 57.446 58.200 0.035 0.000 0.815 393 S CB 1.852 65.088 63.200 0.061 0.000 1.130 393 S HN 0.089 nan 8.310 nan 0.000 0.471 394 T N 1.029 115.338 114.554 -0.408 0.000 2.912 394 T HA 0.746 5.096 4.350 0.000 0.000 0.299 394 T C -1.622 172.630 174.700 -0.747 0.000 1.052 394 T CA -0.440 61.404 62.100 -0.426 0.000 0.996 394 T CB 0.803 69.474 68.868 -0.329 0.000 1.070 394 T HN 0.710 nan 8.240 nan 0.000 0.465 395 W N 0.708 121.754 121.300 -0.423 0.000 3.018 395 W HA 0.804 5.464 4.660 0.000 0.000 0.382 395 W C -1.374 174.713 176.519 -0.720 0.000 1.161 395 W CA -0.951 56.171 57.345 -0.371 0.000 1.144 395 W CB 0.807 30.174 29.460 -0.155 0.000 1.499 395 W HN 0.558 nan 8.180 nan 0.000 0.596 396 F N 0.000 120.086 119.950 0.227 0.000 2.286 396 F HA 0.000 4.527 4.527 0.000 0.000 0.279 396 F CA 0.000 58.058 58.000 0.097 0.000 1.383 396 F CB 0.000 39.040 39.000 0.067 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574