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 2aph_1_B DATA FIRST_RESID 177 DATA SEQUENCE VcPNIIKRSA WEARETHcPK MNLPAKYVII IHTAGTScTV STDcQTVVRN DATA SEQUENCE IQSFHMDTRN FcDIGYHFLV GQDGGVYEGV GWHIQGSHTY GFNDIALGIA DATA SEQUENCE FIGYFVEKPP NAAALEAAQD LIQcAVVEGY LTPNYLLMGH SDVVNILSPG DATA SEQUENCE QALYNIISTW PHFKH 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 177 V HA 0.000 nan 4.120 nan 0.000 0.244 177 V C 0.000 176.076 176.094 -0.030 0.000 1.182 177 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 177 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 178 c N 4.390 122.980 118.600 -0.016 0.000 2.466 178 c HA 0.764 5.333 4.570 -0.000 0.000 0.379 178 c C -1.614 172.474 174.090 -0.002 0.000 1.251 178 c CA -0.341 55.988 56.329 -0.000 0.000 2.263 178 c CB 0.263 42.797 42.510 0.039 0.000 2.511 178 c HN 0.768 nan 8.230 nan 0.000 0.573 179 P HA 0.168 nan 4.420 nan 0.000 0.273 179 P C 0.222 177.514 177.300 -0.013 0.000 1.250 179 P CA -0.024 63.058 63.100 -0.031 0.000 0.793 179 P CB 0.663 32.325 31.700 -0.063 0.000 1.011 180 N N 0.358 119.042 118.700 -0.027 0.000 2.007 180 N HA -0.116 4.624 4.740 -0.000 0.000 0.197 180 N C 0.266 175.773 175.510 -0.005 0.000 1.050 180 N CA 1.132 54.172 53.050 -0.016 0.000 0.856 180 N CB -0.707 37.757 38.487 -0.037 0.000 1.050 180 N HN 0.489 nan 8.380 nan 0.000 0.423 181 I N -0.532 120.006 120.570 -0.054 0.000 7.320 181 I HA -0.224 3.946 4.170 -0.000 0.000 0.126 181 I C -1.263 174.844 176.117 -0.017 0.000 1.838 181 I CA -0.338 60.947 61.300 -0.025 0.000 2.037 181 I CB -0.878 37.176 38.000 0.090 0.000 3.632 181 I HN 0.018 nan 8.210 nan 0.000 0.169 182 I N 7.537 128.036 120.570 -0.118 0.000 2.517 182 I HA 0.128 4.298 4.170 -0.000 0.000 0.285 182 I C 1.106 177.325 176.117 0.169 0.000 1.106 182 I CA 0.158 61.452 61.300 -0.010 0.000 1.402 182 I CB 0.186 38.117 38.000 -0.115 0.000 1.399 182 I HN 0.240 nan 8.210 nan 0.000 0.535 183 K N 6.365 126.843 120.400 0.131 0.000 2.180 183 K HA 0.184 4.504 4.320 -0.000 0.000 0.251 183 K C 1.226 177.815 176.600 -0.017 0.000 1.014 183 K CA -0.386 55.952 56.287 0.086 0.000 0.913 183 K CB 0.532 33.045 32.500 0.022 0.000 1.008 183 K HN 0.443 nan 8.250 nan 0.000 0.490 184 R N 0.528 120.909 120.500 -0.198 0.000 2.105 184 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 184 R C 2.392 178.185 176.300 -0.844 0.000 1.135 184 R CA 1.956 57.569 56.100 -0.813 0.000 0.967 184 R CB -0.240 29.741 30.300 -0.532 0.000 0.861 184 R HN 0.781 nan 8.270 nan 0.000 0.442 185 S N 0.605 116.076 115.700 -0.381 0.000 2.368 185 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 185 S C 2.252 176.735 174.600 -0.195 0.000 1.030 185 S CA 1.014 59.062 58.200 -0.253 0.000 0.999 185 S CB -0.333 62.792 63.200 -0.124 0.000 0.844 185 S HN 0.375 nan 8.310 nan 0.000 0.459 186 A N 2.222 124.974 122.820 -0.114 0.000 1.917 186 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 186 A C 2.030 179.689 177.584 0.125 0.000 1.182 186 A CA 1.395 53.456 52.037 0.040 0.000 0.633 186 A CB -1.155 17.933 19.000 0.147 0.000 0.819 186 A HN 0.997 nan 8.150 nan 0.000 0.448 187 W N -0.905 120.435 121.300 0.066 0.000 3.223 187 W HA 0.467 5.127 4.660 -0.001 0.000 0.389 187 W C -0.554 175.981 176.519 0.026 0.000 1.118 187 W CA 0.250 57.624 57.345 0.049 0.000 1.902 187 W CB -0.917 28.576 29.460 0.054 0.000 1.094 187 W HN 0.553 nan 8.180 nan 0.000 0.666 188 E N 0.285 120.418 120.200 -0.111 0.000 2.416 188 E HA -0.157 4.193 4.350 -0.000 0.000 0.249 188 E C 0.613 177.086 176.600 -0.211 0.000 1.124 188 E CA 0.401 56.727 56.400 -0.122 0.000 0.732 188 E CB -1.535 28.178 29.700 0.021 0.000 1.286 188 E HN 0.355 nan 8.360 nan 0.000 0.394 189 A N 1.144 123.559 122.820 -0.674 0.000 2.520 189 A HA 0.241 4.560 4.320 -0.000 0.000 0.235 189 A C 0.584 178.027 177.584 -0.234 0.000 1.065 189 A CA 0.289 51.937 52.037 -0.648 0.000 0.764 189 A CB 0.392 18.713 19.000 -1.131 0.000 1.002 189 A HN 0.286 nan 8.150 nan 0.000 0.502 190 R N 0.983 121.440 120.500 -0.072 0.000 2.441 190 R HA 0.278 4.618 4.340 -0.000 0.000 0.284 190 R C -0.570 175.710 176.300 -0.034 0.000 1.070 190 R CA -0.423 55.660 56.100 -0.027 0.000 1.047 190 R CB 0.558 30.874 30.300 0.026 0.000 1.016 190 R HN 0.739 nan 8.270 nan 0.000 0.477 191 E N 1.349 121.532 120.200 -0.028 0.000 2.344 191 E HA 0.050 4.400 4.350 -0.000 0.000 0.270 191 E C -0.199 176.413 176.600 0.019 0.000 1.021 191 E CA 0.440 56.832 56.400 -0.013 0.000 0.887 191 E CB 0.891 30.582 29.700 -0.014 0.000 0.997 191 E HN 0.622 nan 8.360 nan 0.000 0.429 192 T N 0.400 114.979 114.554 0.041 0.000 2.812 192 T HA 0.488 4.838 4.350 -0.000 0.000 0.294 192 T C -1.169 173.615 174.700 0.141 0.000 1.159 192 T CA -0.913 61.232 62.100 0.075 0.000 1.008 192 T CB 1.255 70.160 68.868 0.062 0.000 1.289 192 T HN 0.423 nan 8.240 nan 0.000 0.514 193 H N -0.334 118.743 119.070 0.012 0.000 2.761 193 H HA 0.594 5.150 4.556 -0.000 0.000 0.263 193 H C -0.989 174.350 175.328 0.018 0.000 1.292 193 H CA -0.806 55.251 56.048 0.014 0.000 1.540 193 H CB -0.247 29.521 29.762 0.011 0.000 1.569 193 H HN 0.944 nan 8.280 nan 0.000 0.510 194 c N 4.708 123.236 118.600 -0.120 0.000 2.358 194 c HA 0.504 5.074 4.570 -0.000 0.000 0.354 194 c C -1.764 172.235 174.090 -0.153 0.000 1.183 194 c CA -1.385 54.883 56.329 -0.103 0.000 2.150 194 c CB 1.341 43.827 42.510 -0.040 0.000 2.361 194 c HN 0.685 nan 8.230 nan 0.000 0.535 195 P HA 0.118 nan 4.420 nan 0.000 0.266 195 P C -0.616 176.666 177.300 -0.030 0.000 1.195 195 P CA 0.126 63.182 63.100 -0.072 0.000 0.768 195 P CB 0.479 32.156 31.700 -0.038 0.000 0.838 196 K N 2.288 122.681 120.400 -0.011 0.000 2.180 196 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 196 K C -0.105 176.542 176.600 0.079 0.000 1.014 196 K CA -0.637 55.678 56.287 0.046 0.000 0.913 196 K CB 0.376 32.907 32.500 0.052 0.000 1.008 196 K HN 0.278 nan 8.250 nan 0.000 0.490 197 M N 2.332 122.008 119.600 0.127 0.000 2.238 197 M HA 0.243 4.722 4.480 -0.000 0.000 0.350 197 M C -1.408 174.973 176.300 0.135 0.000 1.138 197 M CA -0.098 55.284 55.300 0.137 0.000 1.040 197 M CB 1.116 33.813 32.600 0.163 0.000 1.639 197 M HN 0.688 nan 8.290 nan 0.000 0.451 198 N N 4.636 123.402 118.700 0.111 0.000 2.420 198 N HA 0.329 5.069 4.740 -0.000 0.000 0.249 198 N C -1.381 174.198 175.510 0.115 0.000 1.033 198 N CA -0.434 52.679 53.050 0.106 0.000 0.944 198 N CB 0.570 39.105 38.487 0.080 0.000 1.113 198 N HN 0.455 nan 8.380 nan 0.000 0.502 199 L N 3.525 124.831 121.223 0.138 0.000 2.399 199 L HA 0.532 4.872 4.340 -0.000 0.000 0.266 199 L C -1.482 175.451 176.870 0.105 0.000 1.114 199 L CA -1.754 53.171 54.840 0.142 0.000 0.804 199 L CB -0.236 41.950 42.059 0.212 0.000 1.146 199 L HN 0.461 nan 8.230 nan 0.000 0.451 200 P HA 0.406 nan 4.420 nan 0.000 0.286 200 P C -0.976 176.379 177.300 0.092 0.000 1.261 200 P CA -0.550 62.604 63.100 0.091 0.000 0.821 200 P CB 1.479 33.208 31.700 0.049 0.000 1.013 201 A N 2.491 125.373 122.820 0.103 0.000 2.366 201 A HA 0.193 4.513 4.320 -0.000 0.000 0.249 201 A C 1.033 178.682 177.584 0.107 0.000 1.084 201 A CA -0.214 51.897 52.037 0.122 0.000 0.794 201 A CB 0.182 19.256 19.000 0.124 0.000 1.034 201 A HN 0.574 nan 8.150 nan 0.000 0.491 202 K N -0.506 119.972 120.400 0.130 0.000 2.354 202 K HA 0.175 4.494 4.320 -0.000 0.000 0.194 202 K C -0.922 175.553 176.600 -0.208 0.000 1.045 202 K CA 0.651 56.909 56.287 -0.047 0.000 1.026 202 K CB 0.256 32.673 32.500 -0.138 0.000 0.866 202 K HN 0.698 nan 8.250 nan 0.000 0.530 203 Y N -0.873 119.558 120.300 0.218 0.000 2.634 203 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 203 Y C -0.448 175.554 175.900 0.170 0.000 1.058 203 Y CA -1.327 56.916 58.100 0.238 0.000 1.081 203 Y CB 1.676 40.297 38.460 0.267 0.000 1.295 203 Y HN -0.449 nan 8.280 nan 0.000 0.487 204 V N 2.943 123.065 119.914 0.346 0.000 2.623 204 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 204 V C -0.847 175.351 176.094 0.174 0.000 1.054 204 V CA -0.796 61.618 62.300 0.189 0.000 0.882 204 V CB 1.903 33.803 31.823 0.129 0.000 1.002 204 V HN 0.535 nan 8.190 nan 0.000 0.424 205 I N 5.485 126.103 120.570 0.081 0.000 2.418 205 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 205 I C -0.902 175.186 176.117 -0.048 0.000 1.008 205 I CA -0.657 60.645 61.300 0.004 0.000 1.104 205 I CB 1.975 39.948 38.000 -0.045 0.000 1.264 205 I HN 0.344 nan 8.210 nan 0.000 0.438 206 I N 7.249 127.826 120.570 0.010 0.000 2.365 206 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 206 I C 0.198 176.313 176.117 -0.002 0.000 1.004 206 I CA -0.248 61.080 61.300 0.047 0.000 1.311 206 I CB 0.936 38.983 38.000 0.079 0.000 1.401 206 I HN 0.428 nan 8.210 nan 0.000 0.491 207 I N 5.454 126.027 120.570 0.006 0.000 3.145 207 I HA 0.438 4.608 4.170 -0.000 0.000 0.313 207 I C -0.479 175.773 176.117 0.226 0.000 1.122 207 I CA -0.800 60.527 61.300 0.045 0.000 0.987 207 I CB 2.748 40.623 38.000 -0.209 0.000 1.236 207 I HN 0.692 nan 8.210 nan 0.000 0.453 208 H N -1.830 117.317 119.070 0.130 0.000 2.821 208 H HA 0.370 4.926 4.556 -0.000 0.000 0.373 208 H C -0.075 175.333 175.328 0.133 0.000 1.165 208 H CA -0.506 55.649 56.048 0.179 0.000 1.154 208 H CB 1.770 31.662 29.762 0.217 0.000 1.765 208 H HN 0.625 nan 8.280 nan 0.000 0.549 209 T N -0.410 114.164 114.554 0.033 0.000 3.055 209 T HA 0.133 4.482 4.350 -0.000 0.000 0.265 209 T C 1.612 176.190 174.700 -0.203 0.000 1.111 209 T CA 0.489 62.584 62.100 -0.009 0.000 1.118 209 T CB -0.363 68.517 68.868 0.021 0.000 0.909 209 T HN 1.348 nan 8.240 nan 0.000 0.501 210 A N -0.038 122.453 122.820 -0.548 0.000 2.979 210 A HA 0.017 4.337 4.320 -0.000 0.000 0.260 210 A C 1.029 178.538 177.584 -0.124 0.000 1.282 210 A CA 1.319 53.116 52.037 -0.400 0.000 0.971 210 A CB -2.163 16.662 19.000 -0.292 0.000 1.124 210 A HN 1.224 nan 8.150 nan 0.000 0.826 211 G N -1.749 106.953 108.800 -0.163 0.000 3.008 211 G HA2 0.606 4.565 3.960 -0.000 0.000 0.181 211 G HA3 0.606 4.565 3.960 -0.000 0.000 0.181 211 G C 0.130 174.933 174.900 -0.162 0.000 1.309 211 G CA 0.535 45.532 45.100 -0.171 0.000 1.009 211 G HN 1.007 nan 8.290 nan 0.000 0.584 212 T N -0.721 113.743 114.554 -0.149 0.000 2.898 212 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 212 T C 0.764 175.405 174.700 -0.098 0.000 1.049 212 T CA 0.220 62.246 62.100 -0.124 0.000 1.095 212 T CB 0.793 69.596 68.868 -0.108 0.000 0.976 212 T HN 0.521 nan 8.240 nan 0.000 0.539 213 S N 0.362 116.022 115.700 -0.066 0.000 2.590 213 S HA 0.746 5.215 4.470 -0.000 0.000 0.282 213 S C -0.551 174.046 174.600 -0.005 0.000 1.136 213 S CA -0.252 57.945 58.200 -0.006 0.000 1.030 213 S CB 0.018 63.256 63.200 0.064 0.000 1.195 213 S HN 1.146 nan 8.310 nan 0.000 0.506 214 c N 0.058 118.678 118.600 0.032 0.000 3.181 214 c HA 0.721 5.291 4.570 -0.000 0.000 0.362 214 c C 0.559 174.680 174.090 0.052 0.000 1.125 214 c CA -0.011 56.325 56.329 0.011 0.000 1.265 214 c CB 0.486 42.968 42.510 -0.047 0.000 1.632 214 c HN 0.896 nan 8.230 nan 0.000 0.525 215 T N -1.573 113.010 114.554 0.048 0.000 3.003 215 T HA 0.386 4.736 4.350 -0.000 0.000 0.261 215 T C 0.286 175.025 174.700 0.065 0.000 1.003 215 T CA 0.713 62.853 62.100 0.066 0.000 0.917 215 T CB -0.086 68.818 68.868 0.060 0.000 1.084 215 T HN 2.105 nan 8.240 nan 0.000 0.522 216 V N -1.204 118.742 119.914 0.054 0.000 2.735 216 V HA 0.740 4.859 4.120 -0.000 0.000 0.310 216 V C 1.279 177.419 176.094 0.077 0.000 1.061 216 V CA -0.480 61.858 62.300 0.063 0.000 0.913 216 V CB 1.545 33.395 31.823 0.046 0.000 1.005 216 V HN 0.076 nan 8.190 nan 0.000 0.428 217 S N 2.538 118.310 115.700 0.121 0.000 2.369 217 S HA -0.271 4.199 4.470 -0.000 0.000 0.225 217 S C 1.894 176.566 174.600 0.120 0.000 1.043 217 S CA 2.990 61.304 58.200 0.189 0.000 1.074 217 S CB -0.466 62.852 63.200 0.197 0.000 0.962 217 S HN 1.242 nan 8.310 nan 0.000 0.433 218 T N 0.510 115.117 114.554 0.088 0.000 2.822 218 T HA -0.132 4.217 4.350 -0.000 0.000 0.270 218 T C 1.204 175.914 174.700 0.016 0.000 1.064 218 T CA 1.867 64.004 62.100 0.062 0.000 1.131 218 T CB -0.591 68.309 68.868 0.053 0.000 0.858 218 T HN 0.405 nan 8.240 nan 0.000 0.483 219 D N -0.172 120.225 120.400 -0.005 0.000 2.183 219 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 219 D C 2.324 178.560 176.300 -0.107 0.000 0.962 219 D CA 0.581 54.557 54.000 -0.040 0.000 0.849 219 D CB -0.537 40.246 40.800 -0.027 0.000 0.978 219 D HN 0.450 nan 8.370 nan 0.000 0.488 220 c N 0.956 119.462 118.600 -0.156 0.000 2.429 220 c HA -0.088 4.482 4.570 -0.000 0.000 0.277 220 c C 2.655 176.458 174.090 -0.479 0.000 1.262 220 c CA 0.488 56.591 56.329 -0.378 0.000 1.733 220 c CB -0.753 41.399 42.510 -0.597 0.000 2.010 220 c HN 0.407 nan 8.230 nan 0.000 0.483 221 Q N 0.049 119.677 119.800 -0.287 0.000 2.084 221 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 221 Q C 2.212 178.150 176.000 -0.103 0.000 0.978 221 Q CA 1.968 57.690 55.803 -0.136 0.000 0.844 221 Q CB -0.473 28.347 28.738 0.136 0.000 0.898 221 Q HN 0.652 nan 8.270 nan 0.000 0.426 222 T N 0.755 115.266 114.554 -0.072 0.000 2.708 222 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 222 T C 2.068 176.699 174.700 -0.116 0.000 1.037 222 T CA 1.288 63.358 62.100 -0.051 0.000 1.146 222 T CB -0.214 68.632 68.868 -0.037 0.000 0.865 222 T HN 0.051 nan 8.240 nan 0.000 0.435 223 V N 1.326 121.137 119.914 -0.173 0.000 2.407 223 V HA -0.146 3.973 4.120 -0.000 0.000 0.248 223 V C 2.637 178.572 176.094 -0.265 0.000 1.055 223 V CA 1.276 63.458 62.300 -0.196 0.000 1.049 223 V CB -0.724 30.981 31.823 -0.197 0.000 0.662 223 V HN 0.323 nan 8.190 nan 0.000 0.455 224 V N -0.025 119.647 119.914 -0.403 0.000 2.307 224 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 224 V C 2.550 178.308 176.094 -0.561 0.000 1.045 224 V CA 2.367 64.292 62.300 -0.625 0.000 1.024 224 V CB -0.797 30.351 31.823 -1.126 0.000 0.651 224 V HN 0.486 nan 8.190 nan 0.000 0.449 225 R N 0.452 120.773 120.500 -0.299 0.000 2.091 225 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 225 R C 2.171 178.476 176.300 0.008 0.000 1.136 225 R CA 2.003 58.142 56.100 0.066 0.000 0.959 225 R CB -0.272 30.163 30.300 0.225 0.000 0.856 225 R HN 0.541 nan 8.270 nan 0.000 0.437 226 N N 0.590 119.254 118.700 -0.060 0.000 2.244 226 N HA -0.129 4.610 4.740 -0.000 0.000 0.183 226 N C 1.802 177.271 175.510 -0.068 0.000 1.016 226 N CA 1.252 54.272 53.050 -0.050 0.000 0.866 226 N CB -0.144 38.296 38.487 -0.078 0.000 0.980 226 N HN 0.339 nan 8.380 nan 0.000 0.430 227 I N 1.071 121.545 120.570 -0.159 0.000 2.286 227 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 227 I C 2.591 178.551 176.117 -0.261 0.000 1.104 227 I CA 0.817 61.970 61.300 -0.246 0.000 1.397 227 I CB -0.280 37.524 38.000 -0.327 0.000 1.072 227 I HN 0.198 nan 8.210 nan 0.000 0.417 228 Q N 0.946 120.660 119.800 -0.143 0.000 2.096 228 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 228 Q C 2.210 178.236 176.000 0.043 0.000 0.982 228 Q CA 2.346 58.155 55.803 0.011 0.000 0.850 228 Q CB 0.025 28.887 28.738 0.207 0.000 0.901 228 Q HN 0.393 nan 8.270 nan 0.000 0.422 229 S N 0.055 115.783 115.700 0.045 0.000 2.387 229 S HA -0.084 4.385 4.470 -0.000 0.000 0.226 229 S C 1.330 175.949 174.600 0.031 0.000 1.026 229 S CA 0.871 59.098 58.200 0.045 0.000 0.972 229 S CB -0.374 62.858 63.200 0.054 0.000 0.814 229 S HN 0.491 nan 8.310 nan 0.000 0.477 230 F N 2.362 122.242 119.950 -0.117 0.000 2.075 230 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 230 F C 2.122 177.848 175.800 -0.123 0.000 1.113 230 F CA 1.665 59.589 58.000 -0.128 0.000 1.218 230 F CB -0.797 38.102 39.000 -0.167 0.000 0.984 230 F HN 0.311 nan 8.300 nan 0.000 0.472 231 H N -0.728 118.156 119.070 -0.311 0.000 2.352 231 H HA -0.179 4.377 4.556 -0.001 0.000 0.299 231 H C 2.224 177.233 175.328 -0.532 0.000 1.097 231 H CA 1.670 57.344 56.048 -0.622 0.000 1.311 231 H CB -0.099 29.535 29.762 -0.214 0.000 1.377 231 H HN 0.321 nan 8.280 nan 0.000 0.504 232 M N 0.067 119.614 119.600 -0.087 0.000 2.160 232 M HA -0.124 4.355 4.480 -0.000 0.000 0.264 232 M C 1.418 177.656 176.300 -0.104 0.000 1.073 232 M CA 1.259 56.531 55.300 -0.046 0.000 1.142 232 M CB 0.163 32.779 32.600 0.026 0.000 1.358 232 M HN 0.177 nan 8.290 nan 0.000 0.422 233 D N -0.519 119.810 120.400 -0.118 0.000 2.213 233 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 233 D C 2.130 178.327 176.300 -0.172 0.000 0.961 233 D CA 1.886 55.823 54.000 -0.105 0.000 0.853 233 D CB -0.255 40.513 40.800 -0.053 0.000 0.967 233 D HN 0.423 nan 8.370 nan 0.000 0.496 234 T N -2.272 112.090 114.554 -0.320 0.000 3.034 234 T HA 0.116 4.466 4.350 -0.000 0.000 0.248 234 T C 1.704 176.116 174.700 -0.479 0.000 1.040 234 T CA -0.046 61.825 62.100 -0.381 0.000 1.107 234 T CB 0.374 68.968 68.868 -0.457 0.000 0.932 234 T HN -0.167 nan 8.240 nan 0.000 0.474 235 R N 1.438 121.517 120.500 -0.702 0.000 2.312 235 R HA 0.275 4.615 4.340 -0.000 0.000 0.205 235 R C 0.173 176.204 176.300 -0.447 0.000 0.904 235 R CA 0.078 55.727 56.100 -0.752 0.000 1.052 235 R CB -0.582 28.790 30.300 -1.547 0.000 1.014 235 R HN 0.440 nan 8.270 nan 0.000 0.503 236 N N 0.396 118.921 118.700 -0.291 0.000 2.747 236 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 236 N C -0.426 175.164 175.510 0.133 0.000 1.107 236 N CA 0.813 53.827 53.050 -0.060 0.000 0.707 236 N CB -1.878 36.600 38.487 -0.014 0.000 1.054 236 N HN 0.263 nan 8.380 nan 0.000 0.555 237 F N -0.702 119.197 119.950 -0.086 0.000 2.399 237 F HA 0.058 4.585 4.527 -0.000 0.000 0.313 237 F C 2.203 177.976 175.800 -0.045 0.000 1.202 237 F CA -0.880 57.069 58.000 -0.085 0.000 1.192 237 F CB 0.645 39.568 39.000 -0.128 0.000 1.256 237 F HN 0.135 nan 8.300 nan 0.000 0.558 238 c N 0.148 118.838 118.600 0.149 0.000 2.464 238 c HA -0.010 4.560 4.570 -0.000 0.000 0.278 238 c C 0.516 174.661 174.090 0.091 0.000 1.375 238 c CA 0.911 57.288 56.329 0.080 0.000 1.761 238 c CB -1.216 41.309 42.510 0.025 0.000 1.944 238 c HN 0.839 nan 8.230 nan 0.000 0.509 239 D N -2.024 118.450 120.400 0.123 0.000 2.970 239 D HA 0.216 4.856 4.640 -0.000 0.000 0.344 239 D C -1.130 175.288 176.300 0.196 0.000 1.365 239 D CA -0.519 53.558 54.000 0.128 0.000 0.910 239 D CB 0.608 41.455 40.800 0.078 0.000 1.445 239 D HN 0.165 nan 8.370 nan 0.000 0.532 240 I N 0.711 121.391 120.570 0.183 0.000 2.813 240 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 240 I C 1.586 177.783 176.117 0.133 0.000 1.196 240 I CA 0.669 62.098 61.300 0.215 0.000 1.421 240 I CB 1.106 39.156 38.000 0.084 0.000 1.365 240 I HN 0.524 nan 8.210 nan 0.000 0.591 241 G N 6.174 115.047 108.800 0.122 0.000 2.511 241 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 241 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 241 G C 0.241 175.051 174.900 -0.149 0.000 1.133 241 G CA 0.050 45.012 45.100 -0.230 0.000 0.792 241 G HN 0.636 nan 8.290 nan 0.000 0.539 242 Y N -0.741 119.590 120.300 0.052 0.000 2.307 242 Y HA 0.343 4.893 4.550 -0.000 0.000 0.324 242 Y C 1.650 177.398 175.900 -0.252 0.000 1.238 242 Y CA -1.150 56.899 58.100 -0.085 0.000 1.280 242 Y CB 0.969 39.418 38.460 -0.018 0.000 1.248 242 Y HN -0.014 nan 8.280 nan 0.000 0.508 243 H N 1.216 120.314 119.070 0.047 0.000 2.415 243 H HA 0.114 4.670 4.556 -0.000 0.000 0.297 243 H C -0.589 174.311 175.328 -0.713 0.000 1.048 243 H CA 1.142 57.033 56.048 -0.262 0.000 1.365 243 H CB 0.297 30.021 29.762 -0.062 0.000 1.421 243 H HN 0.440 nan 8.280 nan 0.000 0.533 244 F N -0.841 119.100 119.950 -0.014 0.000 2.686 244 F HA 0.420 4.947 4.527 -0.000 0.000 0.311 244 F C -1.051 174.703 175.800 -0.077 0.000 1.128 244 F CA -0.960 56.988 58.000 -0.088 0.000 0.946 244 F CB 1.537 40.398 39.000 -0.231 0.000 1.336 244 F HN -0.319 nan 8.300 nan 0.000 0.457 245 L N 1.533 122.838 121.223 0.138 0.000 2.409 245 L HA 0.827 5.167 4.340 -0.000 0.000 0.262 245 L C -1.149 175.748 176.870 0.045 0.000 0.992 245 L CA -0.783 54.066 54.840 0.014 0.000 0.817 245 L CB 2.239 44.298 42.059 -0.000 0.000 1.350 245 L HN 0.297 nan 8.230 nan 0.000 0.411 246 V N 0.910 120.759 119.914 -0.108 0.000 2.448 246 V HA 0.795 4.915 4.120 -0.000 0.000 0.295 246 V C 0.457 176.568 176.094 0.029 0.000 1.025 246 V CA -0.551 61.683 62.300 -0.110 0.000 0.859 246 V CB 1.372 32.894 31.823 -0.503 0.000 0.988 246 V HN 0.841 nan 8.190 nan 0.000 0.431 247 G N 2.137 111.043 108.800 0.176 0.000 2.522 247 G HA2 0.390 4.349 3.960 -0.000 0.000 0.304 247 G HA3 0.390 4.349 3.960 -0.000 0.000 0.304 247 G C 0.255 175.255 174.900 0.165 0.000 1.210 247 G CA -0.349 44.850 45.100 0.164 0.000 0.960 247 G HN 0.560 nan 8.290 nan 0.000 0.497 248 Q N -0.092 119.808 119.800 0.166 0.000 2.482 248 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 248 Q C 1.260 177.332 176.000 0.119 0.000 0.961 248 Q CA 0.715 56.612 55.803 0.156 0.000 0.945 248 Q CB 0.335 29.176 28.738 0.172 0.000 1.012 248 Q HN 0.784 nan 8.270 nan 0.000 0.515 249 D N -0.952 119.524 120.400 0.126 0.000 2.347 249 D HA 0.012 4.651 4.640 -0.000 0.000 0.213 249 D C 1.181 177.535 176.300 0.090 0.000 0.985 249 D CA 0.858 54.924 54.000 0.110 0.000 0.879 249 D CB -0.038 40.845 40.800 0.137 0.000 0.919 249 D HN 0.214 nan 8.370 nan 0.000 0.526 250 G N -0.589 108.266 108.800 0.092 0.000 2.141 250 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.231 250 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.231 250 G C 0.515 175.429 174.900 0.023 0.000 0.984 250 G CA -0.015 45.117 45.100 0.053 0.000 0.660 250 G HN 0.786 nan 8.290 nan 0.000 0.525 251 G N -1.121 107.713 108.800 0.057 0.000 2.412 251 G HA2 0.676 4.636 3.960 -0.000 0.000 0.318 251 G HA3 0.676 4.636 3.960 -0.000 0.000 0.318 251 G C -0.432 174.381 174.900 -0.144 0.000 1.146 251 G CA -0.228 44.825 45.100 -0.078 0.000 0.882 251 G HN 0.871 nan 8.290 nan 0.000 0.501 252 V N 1.377 121.099 119.914 -0.321 0.000 2.417 252 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 252 V C -1.115 174.747 176.094 -0.387 0.000 1.024 252 V CA -0.573 61.598 62.300 -0.215 0.000 0.861 252 V CB 0.955 32.687 31.823 -0.151 0.000 0.985 252 V HN 0.608 nan 8.190 nan 0.000 0.436 253 Y N 2.034 122.368 120.300 0.056 0.000 2.393 253 Y HA 0.422 4.971 4.550 -0.000 0.000 0.341 253 Y C 0.404 176.382 175.900 0.130 0.000 0.988 253 Y CA -0.898 57.253 58.100 0.086 0.000 1.078 253 Y CB 1.404 39.837 38.460 -0.045 0.000 1.203 253 Y HN 0.668 nan 8.280 nan 0.000 0.453 254 E N 1.736 122.112 120.200 0.292 0.000 2.376 254 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 254 E C 0.351 177.021 176.600 0.118 0.000 1.009 254 E CA 0.232 56.668 56.400 0.059 0.000 0.902 254 E CB 0.694 30.444 29.700 0.083 0.000 0.972 254 E HN 0.934 nan 8.360 nan 0.000 0.439 255 G N 2.814 111.502 108.800 -0.187 0.000 2.722 255 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.201 255 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.201 255 G C 0.927 175.820 174.900 -0.012 0.000 1.926 255 G CA 0.421 45.509 45.100 -0.019 0.000 0.872 255 G HN 0.602 nan 8.290 nan 0.000 0.581 256 V N -1.520 118.299 119.914 -0.157 0.000 3.650 256 V HA 0.556 4.675 4.120 -0.000 0.000 0.271 256 V C 1.276 177.248 176.094 -0.204 0.000 1.281 256 V CA 0.511 62.747 62.300 -0.106 0.000 1.120 256 V CB -0.882 30.888 31.823 -0.088 0.000 0.856 256 V HN 1.694 nan 8.190 nan 0.000 0.443 257 G N -0.106 108.375 108.800 -0.531 0.000 2.660 257 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.215 257 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.215 257 G C -0.167 174.438 174.900 -0.491 0.000 1.345 257 G CA 0.079 44.686 45.100 -0.821 0.000 0.877 257 G HN 0.395 nan 8.290 nan 0.000 0.549 258 W N -0.808 120.323 121.300 -0.282 0.000 2.381 258 W HA 0.124 4.784 4.660 -0.001 0.000 0.301 258 W C 2.327 178.540 176.519 -0.510 0.000 1.205 258 W CA 1.333 58.388 57.345 -0.483 0.000 1.285 258 W CB -0.195 28.605 29.460 -1.101 0.000 1.133 258 W HN 0.587 nan 8.180 nan 0.000 0.521 259 H N -0.783 118.399 119.070 0.187 0.000 2.524 259 H HA 0.221 4.776 4.556 -0.000 0.000 0.280 259 H C 0.229 175.617 175.328 0.099 0.000 1.018 259 H CA 0.551 56.676 56.048 0.128 0.000 1.165 259 H CB 0.033 29.860 29.762 0.108 0.000 1.411 259 H HN -0.029 nan 8.280 nan 0.000 0.569 260 I N 1.170 121.841 120.570 0.167 0.000 2.646 260 I HA 0.149 4.319 4.170 -0.000 0.000 0.299 260 I C 0.602 176.822 176.117 0.171 0.000 1.036 260 I CA -1.163 60.209 61.300 0.121 0.000 1.074 260 I CB 2.324 40.356 38.000 0.053 0.000 1.258 260 I HN 0.027 nan 8.210 nan 0.000 0.430 261 Q N 1.997 121.857 119.800 0.101 0.000 2.392 261 Q HA 0.425 4.764 4.340 -0.000 0.000 0.262 261 Q C 0.256 176.248 176.000 -0.013 0.000 1.003 261 Q CA 0.230 56.091 55.803 0.097 0.000 0.888 261 Q CB 1.121 29.873 28.738 0.024 0.000 1.260 261 Q HN 0.865 nan 8.270 nan 0.000 0.435 262 G N 0.642 109.422 108.800 -0.033 0.000 2.522 262 G HA2 0.445 4.405 3.960 -0.000 0.000 0.304 262 G HA3 0.445 4.405 3.960 -0.000 0.000 0.304 262 G C -0.744 173.956 174.900 -0.332 0.000 1.210 262 G CA -0.596 44.366 45.100 -0.230 0.000 0.960 262 G HN 0.575 nan 8.290 nan 0.000 0.497 263 S N -0.968 114.467 115.700 -0.443 0.000 2.701 263 S HA 0.169 4.639 4.470 -0.000 0.000 0.228 263 S C 0.202 174.386 174.600 -0.692 0.000 0.948 263 S CA -0.428 57.322 58.200 -0.750 0.000 1.129 263 S CB -0.070 62.452 63.200 -1.131 0.000 1.352 263 S HN 0.843 nan 8.310 nan 0.000 0.446 264 H N -1.143 117.751 119.070 -0.293 0.000 2.695 264 H HA 0.428 4.983 4.556 -0.000 0.000 0.267 264 H C 0.155 175.503 175.328 0.033 0.000 0.973 264 H CA 0.030 56.039 56.048 -0.066 0.000 1.223 264 H CB 0.335 30.177 29.762 0.133 0.000 1.442 264 H HN 0.131 nan 8.280 nan 0.000 0.478 265 T N 0.943 115.336 114.554 -0.269 0.000 3.011 265 T HA 0.205 4.555 4.350 -0.000 0.000 0.303 265 T C -1.201 173.470 174.700 -0.049 0.000 0.997 265 T CA -0.758 61.338 62.100 -0.007 0.000 1.007 265 T CB 0.869 69.884 68.868 0.244 0.000 1.017 265 T HN 0.211 nan 8.240 nan 0.000 0.443 266 Y N 1.851 122.198 120.300 0.078 0.000 2.802 266 Y HA 0.238 4.788 4.550 -0.001 0.000 0.333 266 Y C 1.770 177.758 175.900 0.147 0.000 1.244 266 Y CA 1.263 59.398 58.100 0.059 0.000 1.558 266 Y CB 0.143 38.635 38.460 0.054 0.000 1.233 266 Y HN 1.124 nan 8.280 nan 0.000 0.547 267 G N 2.605 111.528 108.800 0.205 0.000 2.179 267 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 267 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 267 G C 0.247 175.020 174.900 -0.212 0.000 0.977 267 G CA 0.399 45.508 45.100 0.015 0.000 0.641 267 G HN 0.667 nan 8.290 nan 0.000 0.533 268 F N 0.373 120.299 119.950 -0.041 0.000 2.798 268 F HA 0.296 4.823 4.527 -0.001 0.000 0.328 268 F C 1.743 177.526 175.800 -0.030 0.000 1.098 268 F CA -0.064 57.913 58.000 -0.039 0.000 1.172 268 F CB 0.300 39.277 39.000 -0.038 0.000 1.072 268 F HN 0.002 nan 8.300 nan 0.000 0.555 269 N N 0.914 119.611 118.700 -0.004 0.000 2.348 269 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 269 N C 1.096 176.658 175.510 0.086 0.000 1.019 269 N CA 1.689 54.687 53.050 -0.087 0.000 0.880 269 N CB -0.245 38.123 38.487 -0.198 0.000 0.965 269 N HN 0.459 nan 8.380 nan 0.000 0.437 270 D N -0.263 120.183 120.400 0.078 0.000 2.398 270 D HA 0.020 4.659 4.640 -0.000 0.000 0.210 270 D C 1.481 177.862 176.300 0.135 0.000 1.094 270 D CA -0.007 54.052 54.000 0.099 0.000 0.839 270 D CB -0.142 40.686 40.800 0.047 0.000 0.963 270 D HN 0.485 nan 8.370 nan 0.000 0.506 271 I N -4.026 116.654 120.570 0.184 0.000 4.557 271 I HA 0.584 4.754 4.170 -0.000 0.000 0.333 271 I C 0.156 176.511 176.117 0.396 0.000 1.332 271 I CA -0.664 60.792 61.300 0.259 0.000 1.240 271 I CB 0.813 38.972 38.000 0.264 0.000 1.312 271 I HN -0.034 nan 8.210 nan 0.000 0.457 272 A N 2.130 125.192 122.820 0.403 0.000 2.371 272 A HA 0.780 5.099 4.320 -0.000 0.000 0.311 272 A C -0.845 176.960 177.584 0.370 0.000 1.068 272 A CA -0.457 51.845 52.037 0.442 0.000 0.744 272 A CB 1.354 20.657 19.000 0.505 0.000 1.239 272 A HN 0.292 nan 8.150 nan 0.000 0.435 273 L N 2.491 123.823 121.223 0.183 0.000 2.315 273 L HA 0.461 4.800 4.340 -0.000 0.000 0.283 273 L C 0.972 177.908 176.870 0.109 0.000 1.089 273 L CA -0.225 54.633 54.840 0.031 0.000 0.833 273 L CB 1.200 43.250 42.059 -0.015 0.000 1.170 273 L HN 0.836 nan 8.230 nan 0.000 0.442 274 G N 5.328 114.205 108.800 0.129 0.000 2.327 274 G HA2 0.597 4.556 3.960 -0.000 0.000 0.302 274 G HA3 0.597 4.556 3.960 -0.000 0.000 0.302 274 G C -0.493 174.320 174.900 -0.145 0.000 1.113 274 G CA -0.365 44.426 45.100 -0.514 0.000 0.921 274 G HN 0.496 nan 8.290 nan 0.000 0.425 275 I N 2.154 122.638 120.570 -0.143 0.000 2.382 275 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 275 I C 0.342 176.338 176.117 -0.201 0.000 1.002 275 I CA -0.642 60.592 61.300 -0.110 0.000 1.135 275 I CB 2.063 40.025 38.000 -0.063 0.000 1.288 275 I HN 0.507 nan 8.210 nan 0.000 0.448 276 A N 6.737 129.353 122.820 -0.341 0.000 2.287 276 A HA 0.710 5.030 4.320 -0.000 0.000 0.317 276 A C -0.810 176.700 177.584 -0.124 0.000 1.220 276 A CA -0.380 51.445 52.037 -0.354 0.000 0.835 276 A CB 0.299 18.656 19.000 -1.072 0.000 1.180 276 A HN 0.492 nan 8.150 nan 0.000 0.500 277 F N 2.015 121.956 119.950 -0.015 0.000 2.456 277 F HA 0.265 4.792 4.527 -0.001 0.000 0.358 277 F C 0.777 176.693 175.800 0.193 0.000 1.095 277 F CA -0.044 58.019 58.000 0.106 0.000 1.216 277 F CB 0.726 39.794 39.000 0.113 0.000 1.125 277 F HN 0.381 nan 8.300 nan 0.000 0.549 278 I N 3.864 124.605 120.570 0.286 0.000 2.421 278 I HA 0.446 4.615 4.170 -0.000 0.000 0.291 278 I C 0.712 176.986 176.117 0.261 0.000 1.089 278 I CA 0.365 61.765 61.300 0.166 0.000 1.354 278 I CB -0.548 37.467 38.000 0.025 0.000 1.413 278 I HN 0.781 nan 8.210 nan 0.000 0.513 279 G N 5.459 114.305 108.800 0.078 0.000 2.362 279 G HA2 0.035 3.995 3.960 -0.000 0.000 0.288 279 G HA3 0.035 3.995 3.960 -0.000 0.000 0.288 279 G C -2.169 172.412 174.900 -0.532 0.000 1.305 279 G CA -0.794 44.138 45.100 -0.280 0.000 0.910 279 G HN 0.372 nan 8.290 nan 0.000 0.518 280 Y N 0.242 119.928 120.300 -1.023 0.000 2.332 280 Y HA 0.703 5.252 4.550 -0.000 0.000 0.326 280 Y C -0.885 174.592 175.900 -0.704 0.000 0.978 280 Y CA -1.269 56.488 58.100 -0.571 0.000 1.205 280 Y CB 1.155 39.414 38.460 -0.336 0.000 1.131 280 Y HN 0.395 nan 8.280 nan 0.000 0.462 281 F N 6.032 125.974 119.950 -0.014 0.000 2.597 281 F HA 0.205 4.732 4.527 -0.000 0.000 0.336 281 F C 0.811 176.429 175.800 -0.302 0.000 1.432 281 F CA -0.556 57.356 58.000 -0.147 0.000 1.120 281 F CB 0.411 39.330 39.000 -0.136 0.000 1.253 281 F HN 0.438 nan 8.300 nan 0.000 0.546 282 V N -2.568 117.158 119.914 -0.313 0.000 2.825 282 V HA 0.067 4.187 4.120 -0.000 0.000 0.246 282 V C 1.800 177.860 176.094 -0.058 0.000 1.068 282 V CA 1.490 63.659 62.300 -0.219 0.000 1.088 282 V CB 0.300 31.976 31.823 -0.244 0.000 0.733 282 V HN 0.273 nan 8.190 nan 0.000 0.468 283 E N 0.638 120.849 120.200 0.017 0.000 2.099 283 E HA 0.229 4.579 4.350 -0.000 0.000 0.191 283 E C 0.560 177.195 176.600 0.058 0.000 0.962 283 E CA 0.704 57.135 56.400 0.051 0.000 0.826 283 E CB 0.285 30.038 29.700 0.089 0.000 0.788 283 E HN 0.468 nan 8.360 nan 0.000 0.461 284 K N 0.732 121.197 120.400 0.108 0.000 2.316 284 K HA 0.409 4.729 4.320 -0.000 0.000 0.251 284 K C -2.549 174.163 176.600 0.188 0.000 0.934 284 K CA -2.417 53.944 56.287 0.123 0.000 0.802 284 K CB 1.562 34.149 32.500 0.144 0.000 1.171 284 K HN 0.014 nan 8.250 nan 0.000 0.426 285 P HA 0.383 nan 4.420 nan 0.000 0.280 285 P C -2.584 174.529 177.300 -0.311 0.000 1.272 285 P CA -1.818 61.184 63.100 -0.164 0.000 0.819 285 P CB 0.096 31.680 31.700 -0.194 0.000 1.122 286 P HA 0.072 nan 4.420 nan 0.000 0.271 286 P C -0.047 177.130 177.300 -0.205 0.000 1.233 286 P CA 0.076 62.759 63.100 -0.695 0.000 0.789 286 P CB 0.053 31.295 31.700 -0.764 0.000 0.951 287 N N 0.164 118.836 118.700 -0.047 0.000 2.347 287 N HA 0.150 4.890 4.740 -0.000 0.000 0.253 287 N C 1.017 176.544 175.510 0.029 0.000 1.274 287 N CA -0.080 52.977 53.050 0.012 0.000 0.941 287 N CB -0.569 37.949 38.487 0.051 0.000 1.200 287 N HN 0.323 nan 8.380 nan 0.000 0.514 288 A N 0.073 122.914 122.820 0.035 0.000 1.908 288 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 288 A C 2.201 179.820 177.584 0.058 0.000 1.181 288 A CA 2.489 54.553 52.037 0.046 0.000 0.627 288 A CB -1.586 17.434 19.000 0.033 0.000 0.818 288 A HN 0.907 nan 8.150 nan 0.000 0.445 289 A N -0.305 122.548 122.820 0.054 0.000 1.908 289 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 289 A C 2.500 180.126 177.584 0.071 0.000 1.181 289 A CA 2.285 54.353 52.037 0.052 0.000 0.627 289 A CB -0.974 18.056 19.000 0.051 0.000 0.818 289 A HN 1.067 nan 8.150 nan 0.000 0.445 290 A N -0.239 122.647 122.820 0.109 0.000 1.855 290 A HA 0.024 4.343 4.320 -0.000 0.000 0.215 290 A C 2.156 179.910 177.584 0.282 0.000 1.191 290 A CA 1.389 53.528 52.037 0.170 0.000 0.613 290 A CB -0.675 18.472 19.000 0.245 0.000 0.829 290 A HN 0.456 nan 8.150 nan 0.000 0.442 291 L N -0.877 120.539 121.223 0.323 0.000 2.042 291 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 291 L C 2.572 179.589 176.870 0.245 0.000 1.076 291 L CA 1.848 56.946 54.840 0.430 0.000 0.749 291 L CB -0.538 41.704 42.059 0.306 0.000 0.893 291 L HN 0.435 nan 8.230 nan 0.000 0.432 292 E N -0.214 120.045 120.200 0.099 0.000 2.152 292 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 292 E C 2.301 178.873 176.600 -0.048 0.000 0.983 292 E CA 0.943 57.335 56.400 -0.013 0.000 0.818 292 E CB -0.079 29.613 29.700 -0.012 0.000 0.758 292 E HN 0.454 nan 8.360 nan 0.000 0.467 293 A N 1.149 123.957 122.820 -0.020 0.000 1.902 293 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 293 A C 2.370 179.890 177.584 -0.106 0.000 1.181 293 A CA 1.662 53.661 52.037 -0.064 0.000 0.623 293 A CB -0.769 18.197 19.000 -0.057 0.000 0.818 293 A HN 0.311 nan 8.150 nan 0.000 0.443 294 A N -0.554 122.213 122.820 -0.087 0.000 1.908 294 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 294 A C 2.132 179.643 177.584 -0.121 0.000 1.181 294 A CA 1.754 53.733 52.037 -0.098 0.000 0.627 294 A CB -0.595 18.467 19.000 0.103 0.000 0.818 294 A HN 0.679 nan 8.150 nan 0.000 0.445 295 Q N -0.657 119.001 119.800 -0.236 0.000 2.123 295 Q HA -0.148 4.192 4.340 -0.000 0.000 0.199 295 Q C 1.378 177.236 176.000 -0.237 0.000 0.966 295 Q CA 1.252 56.816 55.803 -0.398 0.000 0.845 295 Q CB -0.220 28.150 28.738 -0.615 0.000 0.907 295 Q HN 0.595 nan 8.270 nan 0.000 0.439 296 D N 0.910 121.206 120.400 -0.173 0.000 2.144 296 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 296 D C 1.887 178.118 176.300 -0.115 0.000 0.984 296 D CA 0.673 54.597 54.000 -0.127 0.000 0.834 296 D CB -0.110 40.631 40.800 -0.097 0.000 0.955 296 D HN 0.103 nan 8.370 nan 0.000 0.465 297 L N 0.950 122.093 121.223 -0.135 0.000 2.046 297 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 297 L C 2.117 178.925 176.870 -0.103 0.000 1.077 297 L CA 1.367 56.121 54.840 -0.143 0.000 0.747 297 L CB -0.472 41.436 42.059 -0.252 0.000 0.896 297 L HN -0.021 nan 8.230 nan 0.000 0.432 298 I N -0.991 119.497 120.570 -0.137 0.000 2.361 298 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 298 I C 2.461 178.477 176.117 -0.168 0.000 1.133 298 I CA 0.855 62.059 61.300 -0.160 0.000 1.413 298 I CB -0.407 37.499 38.000 -0.157 0.000 1.073 298 I HN 0.430 nan 8.210 nan 0.000 0.424 299 Q N 0.033 119.751 119.800 -0.136 0.000 2.123 299 Q HA -0.217 4.123 4.340 -0.000 0.000 0.199 299 Q C 2.462 178.401 176.000 -0.101 0.000 0.966 299 Q CA 1.580 57.316 55.803 -0.112 0.000 0.845 299 Q CB -0.520 28.157 28.738 -0.102 0.000 0.907 299 Q HN 0.590 nan 8.270 nan 0.000 0.439 300 c N 0.288 118.842 118.600 -0.077 0.000 2.429 300 c HA -0.031 4.538 4.570 -0.000 0.000 0.277 300 c C 2.764 176.795 174.090 -0.099 0.000 1.262 300 c CA 1.124 57.419 56.329 -0.058 0.000 1.733 300 c CB -1.072 41.450 42.510 0.019 0.000 2.010 300 c HN 0.556 nan 8.230 nan 0.000 0.483 301 A N 0.156 122.954 122.820 -0.037 0.000 1.908 301 A HA -0.066 4.253 4.320 -0.000 0.000 0.218 301 A C 2.331 179.800 177.584 -0.190 0.000 1.181 301 A CA 2.464 54.460 52.037 -0.068 0.000 0.627 301 A CB -0.830 18.217 19.000 0.078 0.000 0.818 301 A HN 0.500 nan 8.150 nan 0.000 0.445 302 V N -0.709 119.096 119.914 -0.181 0.000 2.270 302 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 302 V C 2.499 178.493 176.094 -0.167 0.000 1.043 302 V CA 1.796 64.005 62.300 -0.152 0.000 1.014 302 V CB -0.937 30.834 31.823 -0.087 0.000 0.645 302 V HN 0.327 nan 8.190 nan 0.000 0.447 303 V N 0.063 119.881 119.914 -0.159 0.000 2.469 303 V HA -0.201 3.918 4.120 -0.000 0.000 0.251 303 V C 2.495 178.441 176.094 -0.246 0.000 1.064 303 V CA 1.777 63.980 62.300 -0.161 0.000 1.066 303 V CB -0.564 31.183 31.823 -0.126 0.000 0.667 303 V HN 0.569 nan 8.190 nan 0.000 0.461 304 E N -0.463 119.508 120.200 -0.381 0.000 2.435 304 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 304 E C 1.843 177.998 176.600 -0.742 0.000 1.029 304 E CA 0.844 56.864 56.400 -0.634 0.000 0.865 304 E CB 0.174 29.280 29.700 -0.991 0.000 0.833 304 E HN 0.645 nan 8.360 nan 0.000 0.510 305 G N 0.686 109.177 108.800 -0.515 0.000 2.141 305 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.231 305 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.231 305 G C 0.698 175.415 174.900 -0.304 0.000 0.984 305 G CA 0.356 45.242 45.100 -0.356 0.000 0.660 305 G HN 0.392 nan 8.290 nan 0.000 0.525 306 Y N -0.593 119.551 120.300 -0.260 0.000 2.475 306 Y HA 0.476 5.026 4.550 -0.000 0.000 0.289 306 Y C 1.691 177.520 175.900 -0.118 0.000 1.121 306 Y CA 0.129 58.084 58.100 -0.242 0.000 1.257 306 Y CB 0.460 38.614 38.460 -0.509 0.000 1.026 306 Y HN 0.249 nan 8.280 nan 0.000 0.555 307 L N 0.584 121.801 121.223 -0.010 0.000 2.346 307 L HA 0.318 4.658 4.340 -0.000 0.000 0.274 307 L C 0.043 176.917 176.870 0.008 0.000 1.007 307 L CA -1.037 53.785 54.840 -0.029 0.000 0.818 307 L CB 2.002 43.939 42.059 -0.202 0.000 1.284 307 L HN 0.004 nan 8.230 nan 0.000 0.424 308 T N -0.656 113.937 114.554 0.065 0.000 2.919 308 T HA 0.153 4.503 4.350 -0.000 0.000 0.302 308 T C -1.588 173.206 174.700 0.156 0.000 1.031 308 T CA -1.375 60.773 62.100 0.078 0.000 1.127 308 T CB 0.877 69.782 68.868 0.063 0.000 0.952 308 T HN 0.462 nan 8.240 nan 0.000 0.540 309 P HA -0.156 nan 4.420 nan 0.000 0.217 309 P C 0.717 178.127 177.300 0.183 0.000 1.148 309 P CA 1.184 64.367 63.100 0.138 0.000 0.828 309 P CB -0.029 31.712 31.700 0.068 0.000 0.783 310 N N -0.649 118.125 118.700 0.124 0.000 2.327 310 N HA -0.046 4.694 4.740 -0.000 0.000 0.231 310 N C 0.550 176.083 175.510 0.038 0.000 1.130 310 N CA -0.735 52.357 53.050 0.070 0.000 0.845 310 N CB -1.315 37.178 38.487 0.009 0.000 1.073 310 N HN 0.282 nan 8.380 nan 0.000 0.496 311 Y N 0.351 120.698 120.300 0.078 0.000 2.546 311 Y HA 0.301 4.851 4.550 -0.000 0.000 0.351 311 Y C -0.194 175.768 175.900 0.102 0.000 1.266 311 Y CA -0.815 57.284 58.100 -0.002 0.000 1.487 311 Y CB 0.376 38.814 38.460 -0.036 0.000 1.365 311 Y HN -0.085 nan 8.280 nan 0.000 0.642 312 L N 3.821 125.107 121.223 0.105 0.000 2.341 312 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 312 L C -0.941 176.131 176.870 0.337 0.000 1.005 312 L CA -1.077 53.830 54.840 0.112 0.000 0.818 312 L CB 1.717 43.810 42.059 0.056 0.000 1.259 312 L HN 0.713 nan 8.230 nan 0.000 0.418 313 L N 4.456 125.842 121.223 0.271 0.000 2.295 313 L HA 0.678 5.018 4.340 -0.000 0.000 0.285 313 L C -0.647 176.238 176.870 0.025 0.000 1.035 313 L CA 0.230 55.244 54.840 0.290 0.000 0.806 313 L CB 1.130 43.446 42.059 0.428 0.000 1.214 313 L HN 0.574 nan 8.230 nan 0.000 0.426 314 M N 3.509 123.132 119.600 0.038 0.000 2.531 314 M HA 0.563 5.043 4.480 -0.000 0.000 0.286 314 M C 0.052 176.374 176.300 0.037 0.000 1.232 314 M CA -0.670 54.561 55.300 -0.116 0.000 0.877 314 M CB 1.980 34.497 32.600 -0.139 0.000 1.726 314 M HN 0.669 nan 8.290 nan 0.000 0.463 315 G N -0.963 107.914 108.800 0.128 0.000 2.448 315 G HA2 0.288 4.248 3.960 -0.000 0.000 0.285 315 G HA3 0.288 4.248 3.960 -0.000 0.000 0.285 315 G C 0.160 175.188 174.900 0.214 0.000 1.176 315 G CA -0.227 45.008 45.100 0.224 0.000 0.852 315 G HN 1.023 nan 8.290 nan 0.000 0.530 316 H N 0.530 119.653 119.070 0.088 0.000 2.319 316 H HA -0.231 4.325 4.556 -0.001 0.000 0.297 316 H C 2.715 178.062 175.328 0.031 0.000 1.097 316 H CA 1.770 57.849 56.048 0.051 0.000 1.285 316 H CB 0.368 30.179 29.762 0.081 0.000 1.368 316 H HN 0.577 nan 8.280 nan 0.000 0.495 317 S N -0.061 115.725 115.700 0.144 0.000 2.500 317 S HA -0.120 4.350 4.470 -0.000 0.000 0.239 317 S C 1.325 175.934 174.600 0.015 0.000 0.989 317 S CA 1.270 59.478 58.200 0.013 0.000 0.951 317 S CB 0.100 63.250 63.200 -0.083 0.000 0.759 317 S HN 0.417 nan 8.310 nan 0.000 0.523 318 D N 1.319 121.765 120.400 0.076 0.000 2.213 318 D HA 0.068 4.708 4.640 -0.000 0.000 0.205 318 D C 1.988 178.272 176.300 -0.027 0.000 0.961 318 D CA 0.710 54.734 54.000 0.041 0.000 0.853 318 D CB -0.054 40.779 40.800 0.055 0.000 0.967 318 D HN 0.402 nan 8.370 nan 0.000 0.496 319 V N 0.494 120.367 119.914 -0.068 0.000 2.426 319 V HA 0.002 4.122 4.120 -0.000 0.000 0.242 319 V C 1.178 177.262 176.094 -0.017 0.000 1.036 319 V CA 0.701 62.907 62.300 -0.156 0.000 1.044 319 V CB 0.087 31.670 31.823 -0.401 0.000 0.688 319 V HN 0.027 nan 8.190 nan 0.000 0.462 320 V N -2.120 117.800 119.914 0.010 0.000 3.141 320 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 320 V C -0.503 175.590 176.094 -0.002 0.000 1.157 320 V CA -1.209 61.115 62.300 0.041 0.000 1.041 320 V CB 1.776 33.648 31.823 0.082 0.000 1.071 320 V HN 0.222 nan 8.190 nan 0.000 0.441 321 N N 1.550 120.261 118.700 0.018 0.000 2.605 321 N HA 0.469 5.209 4.740 -0.000 0.000 0.258 321 N C -0.861 174.641 175.510 -0.014 0.000 1.156 321 N CA 0.080 53.130 53.050 0.001 0.000 1.008 321 N CB -0.262 38.237 38.487 0.019 0.000 1.354 321 N HN 0.917 nan 8.380 nan 0.000 0.509 322 I N 1.455 121.994 120.570 -0.052 0.000 3.006 322 I HA 0.265 4.435 4.170 -0.000 0.000 0.306 322 I C -1.195 174.898 176.117 -0.040 0.000 1.250 322 I CA -1.015 60.248 61.300 -0.062 0.000 0.996 322 I CB 1.462 39.349 38.000 -0.188 0.000 1.261 322 I HN 0.112 nan 8.210 nan 0.000 0.442 323 L N 4.825 126.058 121.223 0.017 0.000 2.422 323 L HA 0.441 4.781 4.340 -0.000 0.000 0.256 323 L C -0.440 176.497 176.870 0.111 0.000 1.202 323 L CA 0.656 55.521 54.840 0.042 0.000 1.119 323 L CB -0.608 41.507 42.059 0.092 0.000 1.383 323 L HN 0.640 nan 8.230 nan 0.000 0.411 324 S N 3.881 119.584 115.700 0.004 0.000 2.578 324 S HA 0.460 4.929 4.470 -0.000 0.000 0.285 324 S C -2.466 172.150 174.600 0.028 0.000 1.126 324 S CA -0.477 57.725 58.200 0.002 0.000 0.878 324 S CB 2.123 65.546 63.200 0.372 0.000 1.091 324 S HN 0.312 nan 8.310 nan 0.000 0.450 325 P HA 0.305 nan 4.420 nan 0.000 0.255 325 P C 0.518 177.398 177.300 -0.699 0.000 1.301 325 P CA 0.693 63.612 63.100 -0.302 0.000 0.817 325 P CB -0.512 31.136 31.700 -0.086 0.000 1.259 326 G N 0.998 109.470 108.800 -0.547 0.000 2.911 326 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 326 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 326 G C 0.247 175.026 174.900 -0.202 0.000 1.136 326 G CA -0.223 44.609 45.100 -0.446 0.000 0.764 326 G HN 0.104 nan 8.290 nan 0.000 0.626 327 Q N 1.336 121.042 119.800 -0.157 0.000 2.062 327 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 327 Q C 3.013 178.984 176.000 -0.049 0.000 0.996 327 Q CA 3.948 59.699 55.803 -0.086 0.000 0.859 327 Q CB -0.502 28.186 28.738 -0.084 0.000 0.920 327 Q HN 1.668 nan 8.270 nan 0.000 0.415 328 A N -0.088 122.688 122.820 -0.074 0.000 1.933 328 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 328 A C 2.124 179.614 177.584 -0.156 0.000 1.175 328 A CA 1.380 53.368 52.037 -0.081 0.000 0.628 328 A CB -0.756 18.218 19.000 -0.043 0.000 0.814 328 A HN 0.500 nan 8.150 nan 0.000 0.444 329 L N -2.137 118.967 121.223 -0.199 0.000 2.109 329 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 329 L C 2.458 179.111 176.870 -0.362 0.000 1.086 329 L CA 1.546 56.164 54.840 -0.371 0.000 0.760 329 L CB -0.349 41.454 42.059 -0.427 0.000 0.910 329 L HN 0.594 nan 8.230 nan 0.000 0.437 330 Y N 1.179 121.287 120.300 -0.321 0.000 2.114 330 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 330 Y C 2.452 178.146 175.900 -0.343 0.000 1.143 330 Y CA 2.092 60.020 58.100 -0.286 0.000 1.135 330 Y CB -0.203 38.148 38.460 -0.182 0.000 0.980 330 Y HN 0.277 nan 8.280 nan 0.000 0.499 331 N N 0.504 119.136 118.700 -0.113 0.000 2.192 331 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 331 N C 1.865 177.169 175.510 -0.343 0.000 1.013 331 N CA 1.958 54.903 53.050 -0.176 0.000 0.863 331 N CB -0.381 38.053 38.487 -0.088 0.000 0.990 331 N HN 0.483 nan 8.380 nan 0.000 0.430 332 I N 0.976 121.298 120.570 -0.413 0.000 2.277 332 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 332 I C 2.171 177.783 176.117 -0.842 0.000 1.094 332 I CA 0.624 61.637 61.300 -0.478 0.000 1.393 332 I CB -0.269 37.485 38.000 -0.411 0.000 1.078 332 I HN 0.069 nan 8.210 nan 0.000 0.417 333 I N -0.532 119.367 120.570 -1.119 0.000 2.614 333 I HA -0.178 3.991 4.170 -0.000 0.000 0.258 333 I C 2.529 177.976 176.117 -1.117 0.000 1.189 333 I CA 1.527 61.939 61.300 -1.480 0.000 1.462 333 I CB -0.541 36.798 38.000 -1.102 0.000 1.092 333 I HN 0.162 nan 8.210 nan 0.000 0.442 334 S N 0.947 115.851 115.700 -1.326 0.000 2.507 334 S HA -0.120 4.349 4.470 -0.000 0.000 0.235 334 S C 1.791 175.857 174.600 -0.890 0.000 0.988 334 S CA 1.127 58.148 58.200 -1.965 0.000 0.944 334 S CB -1.216 61.058 63.200 -1.544 0.000 0.762 334 S HN 0.737 nan 8.310 nan 0.000 0.526 335 T N -3.506 110.768 114.554 -0.467 0.000 3.069 335 T HA 0.265 4.615 4.350 -0.000 0.000 0.252 335 T C -0.065 174.739 174.700 0.172 0.000 1.053 335 T CA -0.765 61.283 62.100 -0.086 0.000 0.964 335 T CB -0.349 68.496 68.868 -0.039 0.000 1.005 335 T HN 0.344 nan 8.240 nan 0.000 0.532 336 W N 3.496 124.743 121.300 -0.088 0.000 2.303 336 W HA 0.472 5.131 4.660 -0.001 0.000 0.334 336 W C -2.284 174.303 176.519 0.114 0.000 1.197 336 W CA -3.154 54.206 57.345 0.025 0.000 1.262 336 W CB -0.001 29.485 29.460 0.042 0.000 1.153 336 W HN -0.020 nan 8.180 nan 0.000 0.596 337 P HA -0.129 nan 4.420 nan 0.000 0.265 337 P C 0.123 177.666 177.300 0.405 0.000 1.187 337 P CA 1.168 64.449 63.100 0.301 0.000 0.766 337 P CB 0.441 32.303 31.700 0.270 0.000 0.820 338 H N -1.931 117.160 119.070 0.034 0.000 3.882 338 H HA -0.203 4.353 4.556 -0.000 0.000 0.165 338 H C 0.374 175.715 175.328 0.021 0.000 0.896 338 H CA 0.406 56.399 56.048 -0.091 0.000 1.243 338 H CB -1.708 27.785 29.762 -0.450 0.000 0.958 338 H HN 0.420 nan 8.280 nan 0.000 0.400 339 F N 3.646 123.634 119.950 0.062 0.000 2.623 339 F HA 0.088 4.614 4.527 -0.001 0.000 0.383 339 F C 0.988 176.668 175.800 -0.201 0.000 1.077 339 F CA 0.733 58.682 58.000 -0.086 0.000 1.268 339 F CB 0.438 39.294 39.000 -0.240 0.000 1.053 339 F HN -0.001 nan 8.300 nan 0.000 0.571 340 K N 6.688 126.623 120.400 -0.774 0.000 2.285 340 K HA 0.138 4.458 4.320 -0.000 0.000 0.286 340 K C -0.276 175.925 176.600 -0.665 0.000 1.072 340 K CA -0.536 55.450 56.287 -0.501 0.000 0.913 340 K CB 0.207 32.532 32.500 -0.293 0.000 1.067 340 K HN 0.686 nan 8.250 nan 0.000 0.479 341 H N 0.000 119.036 119.070 -0.057 0.000 2.539 341 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 341 H CA 0.000 56.117 56.048 0.115 0.000 1.023 341 H CB 0.000 29.865 29.762 0.172 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496