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 2z39_1_A DATA FIRST_RESID 144 DATA SEQUENCE FGDLSGIISR DQFYKMLKHM NDNDcHAVGF FTYDAFITAA KSFPSFGNTG DATA SEQUENCE DLAMRKKEIA AFFGQTSHET TGGWSGAPDG ANTWGYcYKE AIDKSDPHcD DATA SEQUENCE SNNLEWPcAP GKFYYGRGPM MLSWNYNYGP CGRDLGLELL KNPDVASSDP DATA SEQUENCE VIAFKTAIWF WMTPQAPKPS CHDVITDQWE PSAADISAGR LPGYGVITNI DATA SEQUENCE INGGLEcAGR DVAKVQDRIS FYTRYCGMFG VDPGSNIDcD NQRPFN 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 144 F HA 0.000 nan 4.527 nan 0.000 0.279 144 F C 0.000 175.787 175.800 -0.021 0.000 0.967 144 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 144 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 145 G N 3.412 111.800 108.800 -0.687 0.000 2.218 145 G HA2 -0.166 3.795 3.960 0.002 0.000 0.216 145 G HA3 -0.166 3.795 3.960 0.002 0.000 0.216 145 G C -0.490 174.234 174.900 -0.294 0.000 0.994 145 G CA -0.064 44.729 45.100 -0.512 0.000 0.637 145 G HN 0.824 nan 8.290 nan 0.000 0.505 146 D N 0.949 121.217 120.400 -0.220 0.000 2.317 146 D HA 0.424 5.066 4.640 0.002 0.000 0.252 146 D C 1.579 177.783 176.300 -0.160 0.000 1.174 146 D CA -0.361 53.535 54.000 -0.172 0.000 0.866 146 D CB 0.608 41.346 40.800 -0.105 0.000 1.127 146 D HN 0.213 nan 8.370 nan 0.000 0.467 147 L N 2.785 123.906 121.223 -0.170 0.000 2.592 147 L HA 0.019 4.360 4.340 0.002 0.000 0.227 147 L C 2.064 178.945 176.870 0.017 0.000 1.127 147 L CA -0.115 54.667 54.840 -0.097 0.000 0.884 147 L CB -0.026 41.972 42.059 -0.101 0.000 1.065 147 L HN 0.277 nan 8.230 nan 0.000 0.457 148 S N 0.739 116.448 115.700 0.016 0.000 2.440 148 S HA -0.152 4.319 4.470 0.002 0.000 0.240 148 S C 1.977 176.646 174.600 0.115 0.000 1.014 148 S CA 1.372 59.651 58.200 0.132 0.000 0.980 148 S CB -0.249 63.016 63.200 0.108 0.000 0.775 148 S HN 0.654 nan 8.310 nan 0.000 0.499 149 G N -0.180 108.658 108.800 0.063 0.000 2.777 149 G HA2 0.097 4.058 3.960 0.002 0.000 0.211 149 G HA3 0.097 4.058 3.960 0.002 0.000 0.211 149 G C 1.128 176.072 174.900 0.073 0.000 1.149 149 G CA 0.076 45.210 45.100 0.057 0.000 0.785 149 G HN 0.429 nan 8.290 nan 0.000 0.536 150 I N -0.311 120.312 120.570 0.089 0.000 3.445 150 I HA 0.464 4.635 4.170 0.002 0.000 0.288 150 I C 0.230 176.490 176.117 0.238 0.000 1.198 150 I CA -0.381 60.986 61.300 0.111 0.000 1.417 150 I CB 0.668 38.684 38.000 0.027 0.000 1.205 150 I HN 0.048 nan 8.210 nan 0.000 0.448 151 I N 0.589 121.313 120.570 0.256 0.000 2.500 151 I HA 0.304 4.476 4.170 0.002 0.000 0.286 151 I C -0.153 176.130 176.117 0.277 0.000 1.063 151 I CA -0.435 61.063 61.300 0.330 0.000 1.062 151 I CB 1.186 39.446 38.000 0.432 0.000 1.223 151 I HN 0.105 nan 8.210 nan 0.000 0.435 152 S N 6.154 121.902 115.700 0.080 0.000 2.652 152 S HA 0.395 4.866 4.470 0.002 0.000 0.270 152 S C 1.157 175.460 174.600 -0.495 0.000 1.243 152 S CA -0.553 57.591 58.200 -0.093 0.000 0.999 152 S CB 1.736 64.870 63.200 -0.110 0.000 0.973 152 S HN 0.872 nan 8.310 nan 0.000 0.544 153 R N 0.444 120.332 120.500 -1.020 0.000 2.091 153 R HA -0.187 4.154 4.340 0.002 0.000 0.238 153 R C 1.756 177.814 176.300 -0.403 0.000 1.136 153 R CA 2.232 57.548 56.100 -1.308 0.000 0.959 153 R CB -0.799 29.012 30.300 -0.815 0.000 0.856 153 R HN 0.936 nan 8.270 nan 0.000 0.437 154 D N -0.334 119.924 120.400 -0.237 0.000 2.117 154 D HA -0.185 4.456 4.640 0.002 0.000 0.197 154 D C 1.890 178.107 176.300 -0.138 0.000 0.987 154 D CA 1.448 55.382 54.000 -0.111 0.000 0.829 154 D CB 0.126 40.861 40.800 -0.107 0.000 0.961 154 D HN 0.338 nan 8.370 nan 0.000 0.460 155 Q N -0.974 118.704 119.800 -0.203 0.000 2.079 155 Q HA -0.119 4.223 4.340 0.002 0.000 0.200 155 Q C 1.970 177.779 176.000 -0.318 0.000 0.974 155 Q CA 1.059 56.695 55.803 -0.279 0.000 0.840 155 Q CB -0.268 28.257 28.738 -0.355 0.000 0.898 155 Q HN 0.408 nan 8.270 nan 0.000 0.430 156 F N -0.022 119.649 119.950 -0.464 0.000 2.069 156 F HA -0.285 4.243 4.527 0.002 0.000 0.298 156 F C 1.534 176.988 175.800 -0.576 0.000 1.113 156 F CA 1.541 59.175 58.000 -0.610 0.000 1.214 156 F CB -0.126 38.552 39.000 -0.537 0.000 0.978 156 F HN 0.029 nan 8.300 nan 0.000 0.474 157 Y N 0.273 120.530 120.300 -0.072 0.000 2.457 157 Y HA -0.010 4.542 4.550 0.002 0.000 0.292 157 Y C 2.238 178.001 175.900 -0.229 0.000 1.125 157 Y CA 0.955 58.975 58.100 -0.132 0.000 1.254 157 Y CB -0.590 37.861 38.460 -0.015 0.000 1.012 157 Y HN 0.015 nan 8.280 nan 0.000 0.555 158 K N -0.364 119.968 120.400 -0.113 0.000 2.097 158 K HA -0.146 4.176 4.320 0.002 0.000 0.205 158 K C 1.970 178.453 176.600 -0.195 0.000 1.050 158 K CA 1.486 57.680 56.287 -0.155 0.000 0.938 158 K CB -0.192 32.215 32.500 -0.154 0.000 0.718 158 K HN 0.283 nan 8.250 nan 0.000 0.442 159 M N 0.538 119.949 119.600 -0.314 0.000 2.065 159 M HA -0.147 4.334 4.480 0.002 0.000 0.259 159 M C 0.905 177.077 176.300 -0.214 0.000 1.069 159 M CA 1.433 56.549 55.300 -0.306 0.000 1.110 159 M CB -0.080 32.045 32.600 -0.792 0.000 1.328 159 M HN 0.036 nan 8.290 nan 0.000 0.405 160 L N 0.615 121.592 121.223 -0.409 0.000 2.990 160 L HA 0.119 4.460 4.340 0.002 0.000 0.231 160 L C 1.444 178.199 176.870 -0.192 0.000 1.341 160 L CA -0.230 54.425 54.840 -0.308 0.000 1.208 160 L CB -0.456 41.262 42.059 -0.569 0.000 1.571 160 L HN 0.269 nan 8.230 nan 0.000 0.453 161 K N -0.010 120.255 120.400 -0.224 0.000 2.113 161 K HA -0.178 4.143 4.320 0.002 0.000 0.208 161 K C 1.367 177.606 176.600 -0.603 0.000 1.047 161 K CA 1.376 57.430 56.287 -0.389 0.000 0.928 161 K CB 0.173 32.403 32.500 -0.450 0.000 0.716 161 K HN 0.515 nan 8.250 nan 0.000 0.446 162 H N -0.669 118.141 119.070 -0.432 0.000 2.672 162 H HA 0.079 4.636 4.556 0.002 0.000 0.277 162 H C 1.465 176.553 175.328 -0.401 0.000 1.074 162 H CA 0.467 56.104 56.048 -0.686 0.000 1.173 162 H CB 0.383 29.050 29.762 -1.824 0.000 1.558 162 H HN 0.383 nan 8.280 nan 0.000 0.539 163 M N -0.687 118.870 119.600 -0.071 0.000 2.460 163 M HA -0.008 4.473 4.480 0.002 0.000 0.263 163 M C 0.276 176.650 176.300 0.123 0.000 1.071 163 M CA 1.397 56.759 55.300 0.104 0.000 1.096 163 M CB 0.038 32.768 32.600 0.217 0.000 1.408 163 M HN -0.145 nan 8.290 nan 0.000 0.463 164 N N 1.139 119.879 118.700 0.066 0.000 2.270 164 N HA 0.117 4.858 4.740 0.002 0.000 0.198 164 N C -0.762 174.773 175.510 0.042 0.000 1.117 164 N CA 0.066 53.156 53.050 0.068 0.000 0.845 164 N CB -0.017 38.504 38.487 0.058 0.000 0.980 164 N HN 0.423 nan 8.380 nan 0.000 0.486 165 D N 0.147 120.572 120.400 0.042 0.000 2.360 165 D HA -0.009 4.632 4.640 0.002 0.000 0.242 165 D C 1.393 177.746 176.300 0.088 0.000 1.184 165 D CA -0.141 53.912 54.000 0.089 0.000 0.930 165 D CB 0.705 41.598 40.800 0.155 0.000 1.161 165 D HN -0.019 nan 8.370 nan 0.000 0.447 166 N N 0.563 119.320 118.700 0.095 0.000 2.137 166 N HA -0.181 4.560 4.740 0.002 0.000 0.190 166 N C 0.616 176.136 175.510 0.016 0.000 1.017 166 N CA 1.361 54.441 53.050 0.051 0.000 0.859 166 N CB 0.089 38.614 38.487 0.063 0.000 1.002 166 N HN 0.267 nan 8.380 nan 0.000 0.428 167 D N -0.749 119.723 120.400 0.120 0.000 2.371 167 D HA 0.024 4.665 4.640 0.002 0.000 0.221 167 D C 0.152 176.390 176.300 -0.104 0.000 0.986 167 D CA 0.263 54.310 54.000 0.079 0.000 0.899 167 D CB -0.218 40.733 40.800 0.252 0.000 0.902 167 D HN 0.273 nan 8.370 nan 0.000 0.530 168 c N -0.725 117.808 118.600 -0.112 0.000 2.354 168 c HA 0.335 4.906 4.570 0.002 0.000 0.381 168 c C 1.521 175.255 174.090 -0.594 0.000 1.240 168 c CA -0.673 55.480 56.329 -0.293 0.000 2.089 168 c CB 1.168 43.704 42.510 0.043 0.000 2.234 168 c HN 0.410 nan 8.230 nan 0.000 0.544 169 H N -0.471 118.519 119.070 -0.134 0.000 3.360 169 H HA 0.255 4.812 4.556 0.002 0.000 0.262 169 H C 0.587 175.881 175.328 -0.057 0.000 1.149 169 H CA 0.581 56.552 56.048 -0.128 0.000 1.181 169 H CB 0.383 29.989 29.762 -0.259 0.000 1.564 169 H HN 0.618 nan 8.280 nan 0.000 0.565 170 A N 1.634 124.509 122.820 0.091 0.000 2.812 170 A HA 0.376 4.697 4.320 0.002 0.000 0.294 170 A C 0.159 177.842 177.584 0.165 0.000 1.014 170 A CA -0.286 51.795 52.037 0.072 0.000 1.024 170 A CB -0.117 18.935 19.000 0.086 0.000 1.162 170 A HN -0.013 nan 8.150 nan 0.000 0.511 171 V N 0.622 120.607 119.914 0.118 0.000 2.540 171 V HA 0.368 4.489 4.120 0.002 0.000 0.297 171 V C 1.693 177.881 176.094 0.157 0.000 1.024 171 V CA 1.600 63.978 62.300 0.130 0.000 1.105 171 V CB 0.215 32.080 31.823 0.070 0.000 0.938 171 V HN 1.434 nan 8.190 nan 0.000 0.482 172 G N 4.173 113.086 108.800 0.189 0.000 2.189 172 G HA2 -0.374 3.587 3.960 0.002 0.000 0.267 172 G HA3 -0.374 3.587 3.960 0.002 0.000 0.267 172 G C 0.555 175.581 174.900 0.211 0.000 0.975 172 G CA 0.860 46.069 45.100 0.182 0.000 0.644 172 G HN 0.802 nan 8.290 nan 0.000 0.537 173 F N 0.580 120.559 119.950 0.049 0.000 2.147 173 F HA 0.504 5.032 4.527 0.002 0.000 0.291 173 F C 1.105 176.889 175.800 -0.027 0.000 1.093 173 F CA 0.194 58.135 58.000 -0.098 0.000 1.263 173 F CB 0.022 38.813 39.000 -0.347 0.000 1.036 173 F HN 0.010 nan 8.300 nan 0.000 0.481 174 F N 1.937 122.076 119.950 0.315 0.000 2.444 174 F HA 0.313 4.841 4.527 0.002 0.000 0.360 174 F C 0.635 176.715 175.800 0.467 0.000 1.106 174 F CA -0.459 57.746 58.000 0.342 0.000 1.170 174 F CB 0.167 39.489 39.000 0.535 0.000 1.113 174 F HN -0.102 nan 8.300 nan 0.000 0.521 175 T N -0.190 114.690 114.554 0.543 0.000 2.932 175 T HA 0.243 4.594 4.350 0.002 0.000 0.289 175 T C 0.573 175.247 174.700 -0.043 0.000 1.039 175 T CA -0.589 61.735 62.100 0.372 0.000 1.024 175 T CB 1.148 70.153 68.868 0.230 0.000 1.090 175 T HN 0.529 nan 8.240 nan 0.000 0.496 176 Y N 1.272 121.173 120.300 -0.665 0.000 2.181 176 Y HA -0.088 4.464 4.550 0.002 0.000 0.288 176 Y C 1.821 177.450 175.900 -0.451 0.000 1.146 176 Y CA 1.960 59.327 58.100 -1.222 0.000 1.164 176 Y CB -0.523 37.332 38.460 -1.008 0.000 0.982 176 Y HN 0.719 nan 8.280 nan 0.000 0.515 177 D N 0.252 120.531 120.400 -0.203 0.000 2.149 177 D HA -0.208 4.433 4.640 0.002 0.000 0.198 177 D C 2.268 178.446 176.300 -0.204 0.000 0.990 177 D CA 1.574 55.458 54.000 -0.195 0.000 0.839 177 D CB -0.562 40.220 40.800 -0.030 0.000 0.948 177 D HN 0.506 nan 8.370 nan 0.000 0.460 178 A N 0.173 122.942 122.820 -0.085 0.000 1.873 178 A HA -0.142 4.179 4.320 0.002 0.000 0.215 178 A C 2.104 179.641 177.584 -0.079 0.000 1.186 178 A CA 1.017 53.072 52.037 0.029 0.000 0.616 178 A CB -0.961 18.179 19.000 0.233 0.000 0.823 178 A HN 0.270 nan 8.150 nan 0.000 0.442 179 F N 1.069 120.707 119.950 -0.521 0.000 2.102 179 F HA -0.186 4.343 4.527 0.002 0.000 0.298 179 F C 1.941 177.395 175.800 -0.577 0.000 1.105 179 F CA 1.483 58.877 58.000 -1.010 0.000 1.239 179 F CB -0.204 38.105 39.000 -1.152 0.000 0.991 179 F HN 0.142 nan 8.300 nan 0.000 0.474 180 I N 0.474 120.576 120.570 -0.781 0.000 2.163 180 I HA -0.299 3.872 4.170 0.002 0.000 0.243 180 I C 2.352 178.176 176.117 -0.489 0.000 1.085 180 I CA 1.956 62.822 61.300 -0.724 0.000 1.347 180 I CB -1.926 35.669 38.000 -0.675 0.000 1.044 180 I HN 0.197 nan 8.210 nan 0.000 0.408 181 T N 1.487 115.838 114.554 -0.338 0.000 2.665 181 T HA -0.180 4.171 4.350 0.002 0.000 0.268 181 T C 2.050 176.644 174.700 -0.178 0.000 1.035 181 T CA 1.786 63.764 62.100 -0.205 0.000 1.151 181 T CB -0.401 68.395 68.868 -0.120 0.000 0.862 181 T HN 0.481 nan 8.240 nan 0.000 0.438 182 A N 1.402 124.114 122.820 -0.180 0.000 1.902 182 A HA 0.143 4.464 4.320 0.002 0.000 0.217 182 A C 2.641 180.178 177.584 -0.078 0.000 1.181 182 A CA 1.865 53.868 52.037 -0.056 0.000 0.623 182 A CB -1.086 17.944 19.000 0.050 0.000 0.818 182 A HN 0.525 nan 8.150 nan 0.000 0.443 183 A N -0.324 122.292 122.820 -0.340 0.000 2.015 183 A HA -0.113 4.208 4.320 0.002 0.000 0.219 183 A C 2.016 179.539 177.584 -0.102 0.000 1.163 183 A CA 1.592 53.475 52.037 -0.257 0.000 0.646 183 A CB -0.399 18.279 19.000 -0.537 0.000 0.806 183 A HN 0.544 nan 8.150 nan 0.000 0.448 184 K N -0.243 120.055 120.400 -0.170 0.000 2.281 184 K HA -0.096 4.225 4.320 0.002 0.000 0.203 184 K C 2.073 178.598 176.600 -0.125 0.000 1.046 184 K CA 1.196 57.398 56.287 -0.141 0.000 0.938 184 K CB -0.132 32.283 32.500 -0.140 0.000 0.737 184 K HN 0.438 nan 8.250 nan 0.000 0.458 185 S N -0.090 115.521 115.700 -0.149 0.000 2.489 185 S HA -0.008 4.463 4.470 0.002 0.000 0.228 185 S C 0.093 174.305 174.600 -0.646 0.000 0.995 185 S CA 0.440 58.414 58.200 -0.376 0.000 0.934 185 S CB 0.129 63.063 63.200 -0.444 0.000 0.771 185 S HN 0.157 nan 8.310 nan 0.000 0.522 186 F N 1.020 120.919 119.950 -0.085 0.000 2.660 186 F HA 0.429 4.957 4.527 0.002 0.000 0.352 186 F C -2.113 173.661 175.800 -0.042 0.000 1.257 186 F CA -1.992 55.969 58.000 -0.066 0.000 1.200 186 F CB 1.469 40.396 39.000 -0.122 0.000 1.473 186 F HN -0.005 nan 8.300 nan 0.000 0.561 187 P HA -0.141 nan 4.420 nan 0.000 0.216 187 P C 1.618 178.929 177.300 0.019 0.000 1.150 187 P CA 1.344 64.450 63.100 0.011 0.000 0.837 187 P CB 0.299 32.074 31.700 0.125 0.000 0.786 188 S N -1.216 114.547 115.700 0.104 0.000 2.399 188 S HA -0.099 4.372 4.470 0.002 0.000 0.231 188 S C 0.684 175.336 174.600 0.087 0.000 1.022 188 S CA 0.243 58.508 58.200 0.108 0.000 0.983 188 S CB -0.986 62.255 63.200 0.067 0.000 0.803 188 S HN 0.114 nan 8.310 nan 0.000 0.480 189 F N 2.433 122.313 119.950 -0.117 0.000 2.578 189 F HA 0.397 4.925 4.527 0.002 0.000 0.381 189 F C 1.367 177.126 175.800 -0.069 0.000 1.069 189 F CA 0.220 58.169 58.000 -0.085 0.000 1.231 189 F CB -0.143 38.764 39.000 -0.155 0.000 1.086 189 F HN 0.269 nan 8.300 nan 0.000 0.564 190 G N 4.428 112.898 108.800 -0.550 0.000 2.175 190 G HA2 -0.364 3.597 3.960 0.002 0.000 0.265 190 G HA3 -0.364 3.597 3.960 0.002 0.000 0.265 190 G C 0.590 175.348 174.900 -0.237 0.000 0.979 190 G CA 0.545 45.339 45.100 -0.509 0.000 0.663 190 G HN 0.714 nan 8.290 nan 0.000 0.533 191 N N 0.035 118.661 118.700 -0.124 0.000 2.299 191 N HA 0.129 4.870 4.740 0.002 0.000 0.246 191 N C -0.439 175.141 175.510 0.116 0.000 1.254 191 N CA 0.256 53.265 53.050 -0.068 0.000 0.879 191 N CB 1.030 39.322 38.487 -0.326 0.000 1.214 191 N HN 0.272 nan 8.380 nan 0.000 0.510 192 T N 0.324 114.954 114.554 0.126 0.000 2.786 192 T HA 0.637 4.988 4.350 0.002 0.000 0.283 192 T C 0.540 175.296 174.700 0.093 0.000 0.992 192 T CA -0.247 61.949 62.100 0.160 0.000 0.954 192 T CB 1.976 70.991 68.868 0.246 0.000 0.934 192 T HN 0.419 nan 8.240 nan 0.000 0.440 193 G N 4.112 112.963 108.800 0.085 0.000 2.698 193 G HA2 -0.075 3.886 3.960 0.002 0.000 0.225 193 G HA3 -0.075 3.886 3.960 0.002 0.000 0.225 193 G C -0.694 174.240 174.900 0.056 0.000 1.345 193 G CA -0.337 44.799 45.100 0.060 0.000 0.871 193 G HN 0.909 nan 8.290 nan 0.000 0.540 194 D N -0.805 119.622 120.400 0.045 0.000 2.414 194 D HA 0.458 5.099 4.640 0.002 0.000 0.251 194 D C 1.818 178.138 176.300 0.033 0.000 1.252 194 D CA -0.174 53.850 54.000 0.041 0.000 0.999 194 D CB 0.245 41.067 40.800 0.037 0.000 1.093 194 D HN 0.786 nan 8.370 nan 0.000 0.515 195 L N 0.351 121.593 121.223 0.032 0.000 2.013 195 L HA -0.167 4.174 4.340 0.002 0.000 0.212 195 L C 2.244 179.125 176.870 0.018 0.000 1.073 195 L CA 2.712 57.568 54.840 0.026 0.000 0.753 195 L CB -1.220 40.860 42.059 0.035 0.000 0.890 195 L HN 0.600 nan 8.230 nan 0.000 0.432 196 A N -0.987 121.850 122.820 0.028 0.000 1.883 196 A HA -0.296 4.025 4.320 0.002 0.000 0.217 196 A C 2.427 180.024 177.584 0.022 0.000 1.186 196 A CA 2.236 54.291 52.037 0.029 0.000 0.624 196 A CB -0.723 18.300 19.000 0.039 0.000 0.822 196 A HN 0.607 nan 8.150 nan 0.000 0.444 197 M N -0.741 118.876 119.600 0.029 0.000 2.108 197 M HA -0.209 4.272 4.480 0.002 0.000 0.261 197 M C 2.311 178.616 176.300 0.009 0.000 1.066 197 M CA 1.805 57.126 55.300 0.035 0.000 1.107 197 M CB -0.174 32.451 32.600 0.041 0.000 1.356 197 M HN 0.407 nan 8.290 nan 0.000 0.406 198 R N 0.082 120.571 120.500 -0.019 0.000 2.091 198 R HA -0.156 4.185 4.340 0.002 0.000 0.238 198 R C 2.172 178.378 176.300 -0.158 0.000 1.136 198 R CA 1.853 57.908 56.100 -0.075 0.000 0.959 198 R CB -0.347 29.914 30.300 -0.064 0.000 0.856 198 R HN 0.436 nan 8.270 nan 0.000 0.437 199 K N 0.632 120.933 120.400 -0.165 0.000 2.057 199 K HA -0.147 4.174 4.320 0.002 0.000 0.206 199 K C 2.105 178.493 176.600 -0.353 0.000 1.050 199 K CA 1.118 57.182 56.287 -0.373 0.000 0.935 199 K CB -0.060 32.301 32.500 -0.232 0.000 0.715 199 K HN 0.061 nan 8.250 nan 0.000 0.439 200 K N 1.658 122.004 120.400 -0.090 0.000 2.097 200 K HA -0.234 4.087 4.320 0.002 0.000 0.206 200 K C 2.073 178.775 176.600 0.170 0.000 1.049 200 K CA 1.649 57.984 56.287 0.079 0.000 0.933 200 K CB 0.074 32.659 32.500 0.141 0.000 0.717 200 K HN 0.134 nan 8.250 nan 0.000 0.442 201 E N 0.381 120.640 120.200 0.098 0.000 2.077 201 E HA -0.193 4.158 4.350 0.002 0.000 0.193 201 E C 1.847 178.489 176.600 0.070 0.000 0.989 201 E CA 1.295 57.805 56.400 0.183 0.000 0.800 201 E CB 0.046 29.813 29.700 0.111 0.000 0.746 201 E HN 0.229 nan 8.360 nan 0.000 0.452 202 I N 1.347 121.836 120.570 -0.136 0.000 2.252 202 I HA -0.187 3.984 4.170 0.002 0.000 0.245 202 I C 2.560 178.793 176.117 0.192 0.000 1.102 202 I CA 1.336 62.595 61.300 -0.068 0.000 1.385 202 I CB -1.719 36.155 38.000 -0.210 0.000 1.064 202 I HN 0.220 nan 8.210 nan 0.000 0.414 203 A N 0.984 123.844 122.820 0.068 0.000 1.908 203 A HA -0.137 4.184 4.320 0.002 0.000 0.218 203 A C 2.568 180.546 177.584 0.656 0.000 1.181 203 A CA 2.161 54.447 52.037 0.416 0.000 0.627 203 A CB -0.807 18.409 19.000 0.360 0.000 0.818 203 A HN 0.414 nan 8.150 nan 0.000 0.445 204 A N -1.325 121.840 122.820 0.576 0.000 1.930 204 A HA 0.013 4.334 4.320 0.002 0.000 0.217 204 A C 2.059 179.872 177.584 0.381 0.000 1.175 204 A CA 1.504 53.851 52.037 0.518 0.000 0.627 204 A CB -0.682 18.659 19.000 0.569 0.000 0.815 204 A HN 0.727 nan 8.150 nan 0.000 0.443 205 F N -0.449 119.379 119.950 -0.203 0.000 2.102 205 F HA -0.128 4.400 4.527 0.002 0.000 0.298 205 F C 1.830 177.460 175.800 -0.284 0.000 1.105 205 F CA 1.735 59.250 58.000 -0.809 0.000 1.239 205 F CB -0.320 38.093 39.000 -0.979 0.000 0.991 205 F HN 0.188 nan 8.300 nan 0.000 0.474 206 F N 0.853 120.867 119.950 0.106 0.000 2.234 206 F HA 0.042 4.570 4.527 0.002 0.000 0.299 206 F C 2.649 178.634 175.800 0.307 0.000 1.087 206 F CA 1.267 59.304 58.000 0.062 0.000 1.340 206 F CB -1.320 37.592 39.000 -0.146 0.000 1.031 206 F HN 0.079 nan 8.300 nan 0.000 0.500 207 G N -0.714 108.489 108.800 0.672 0.000 2.446 207 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 207 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 207 G C 1.638 176.785 174.900 0.411 0.000 1.168 207 G CA 0.594 46.071 45.100 0.628 0.000 0.771 207 G HN 0.218 nan 8.290 nan 0.000 0.551 208 Q N 0.215 120.192 119.800 0.294 0.000 2.062 208 Q HA -0.075 4.266 4.340 0.002 0.000 0.196 208 Q C 3.000 178.982 176.000 -0.029 0.000 0.967 208 Q CA 1.863 57.761 55.803 0.159 0.000 0.832 208 Q CB -0.959 27.880 28.738 0.169 0.000 0.899 208 Q HN 0.664 nan 8.270 nan 0.000 0.442 209 T N -1.545 112.856 114.554 -0.254 0.000 2.915 209 T HA -0.021 4.331 4.350 0.002 0.000 0.269 209 T C 2.142 176.599 174.700 -0.405 0.000 1.071 209 T CA 1.375 63.222 62.100 -0.421 0.000 1.132 209 T CB -0.146 68.300 68.868 -0.702 0.000 0.878 209 T HN -0.003 nan 8.240 nan 0.000 0.479 210 S N 0.940 116.499 115.700 -0.235 0.000 2.368 210 S HA -0.107 4.364 4.470 0.002 0.000 0.225 210 S C 1.828 176.058 174.600 -0.617 0.000 1.030 210 S CA 1.416 59.307 58.200 -0.516 0.000 0.999 210 S CB -0.548 62.071 63.200 -0.970 0.000 0.844 210 S HN 0.854 nan 8.310 nan 0.000 0.459 211 H N 1.713 120.556 119.070 -0.377 0.000 2.353 211 H HA -0.007 4.550 4.556 0.002 0.000 0.300 211 H C 2.029 177.348 175.328 -0.016 0.000 1.090 211 H CA 1.742 57.806 56.048 0.027 0.000 1.327 211 H CB -0.091 29.790 29.762 0.197 0.000 1.383 211 H HN 0.185 nan 8.280 nan 0.000 0.508 212 E N -0.401 119.686 120.200 -0.189 0.000 2.160 212 E HA -0.118 4.233 4.350 0.002 0.000 0.195 212 E C 1.793 178.241 176.600 -0.254 0.000 0.991 212 E CA 1.764 58.028 56.400 -0.227 0.000 0.810 212 E CB -0.304 29.279 29.700 -0.195 0.000 0.742 212 E HN 0.759 nan 8.360 nan 0.000 0.466 213 T N -2.411 111.983 114.554 -0.268 0.000 3.092 213 T HA 0.114 4.465 4.350 0.002 0.000 0.258 213 T C 0.826 175.585 174.700 0.099 0.000 1.031 213 T CA -0.191 61.828 62.100 -0.135 0.000 0.925 213 T CB 0.250 68.870 68.868 -0.413 0.000 1.036 213 T HN -0.159 nan 8.240 nan 0.000 0.544 214 T N 1.013 115.600 114.554 0.055 0.000 2.926 214 T HA 0.474 4.825 4.350 0.002 0.000 0.307 214 T C 1.132 176.102 174.700 0.449 0.000 1.059 214 T CA 0.310 62.580 62.100 0.284 0.000 1.122 214 T CB 0.446 69.547 68.868 0.388 0.000 0.972 214 T HN 0.442 nan 8.240 nan 0.000 0.545 215 G N 2.495 111.628 108.800 0.555 0.000 3.839 215 G HA2 0.474 4.435 3.960 0.002 0.000 0.286 215 G HA3 0.474 4.435 3.960 0.002 0.000 0.286 215 G C 0.541 175.713 174.900 0.453 0.000 1.005 215 G CA 0.015 45.458 45.100 0.570 0.000 0.824 215 G HN 0.967 nan 8.290 nan 0.000 0.489 216 G N 0.084 109.114 108.800 0.382 0.000 2.572 216 G HA2 0.495 4.456 3.960 0.002 0.000 0.261 216 G HA3 0.495 4.456 3.960 0.002 0.000 0.261 216 G C -0.432 174.558 174.900 0.151 0.000 1.197 216 G CA -0.616 44.496 45.100 0.019 0.000 0.870 216 G HN 0.552 nan 8.290 nan 0.000 0.548 217 W N -0.769 120.394 121.300 -0.229 0.000 3.074 217 W HA 0.638 5.299 4.660 0.001 0.000 0.332 217 W C -0.154 176.286 176.519 -0.131 0.000 1.253 217 W CA -1.214 56.044 57.345 -0.145 0.000 1.180 217 W CB 1.064 30.427 29.460 -0.162 0.000 1.445 217 W HN 0.641 nan 8.180 nan 0.000 0.573 218 S N 1.429 117.174 115.700 0.074 0.000 2.509 218 S HA 0.397 4.868 4.470 0.002 0.000 0.287 218 S C 1.133 175.709 174.600 -0.039 0.000 1.248 218 S CA 1.667 59.858 58.200 -0.015 0.000 1.089 218 S CB -0.527 62.703 63.200 0.049 0.000 0.900 218 S HN 2.077 nan 8.310 nan 0.000 0.496 219 G N 2.951 111.641 108.800 -0.183 0.000 2.176 219 G HA2 -0.106 3.855 3.960 0.002 0.000 0.232 219 G HA3 -0.106 3.855 3.960 0.002 0.000 0.232 219 G C 0.286 174.961 174.900 -0.375 0.000 0.986 219 G CA -0.021 44.989 45.100 -0.149 0.000 0.643 219 G HN 1.426 nan 8.290 nan 0.000 0.522 220 A N 0.710 122.937 122.820 -0.989 0.000 2.483 220 A HA 0.605 4.926 4.320 0.002 0.000 0.238 220 A C -1.373 175.900 177.584 -0.518 0.000 1.070 220 A CA -0.392 50.774 52.037 -1.452 0.000 0.770 220 A CB -0.050 17.508 19.000 -2.403 0.000 1.008 220 A HN 0.184 nan 8.150 nan 0.000 0.497 221 P HA 0.042 nan 4.420 nan 0.000 0.260 221 P C -0.202 177.168 177.300 0.116 0.000 1.172 221 P CA 0.811 63.911 63.100 -0.000 0.000 0.760 221 P CB 0.222 31.955 31.700 0.055 0.000 0.773 222 D N 1.144 121.605 120.400 0.103 0.000 2.978 222 D HA -0.183 4.458 4.640 0.002 0.000 0.205 222 D C 0.667 177.007 176.300 0.067 0.000 1.093 222 D CA 2.233 56.303 54.000 0.117 0.000 1.006 222 D CB -1.544 39.390 40.800 0.222 0.000 1.116 222 D HN 0.829 nan 8.370 nan 0.000 0.419 223 G N -0.843 107.968 108.800 0.018 0.000 2.674 223 G HA2 0.293 4.254 3.960 0.002 0.000 0.686 223 G HA3 0.293 4.254 3.960 0.002 0.000 0.686 223 G C 0.788 175.672 174.900 -0.027 0.000 1.195 223 G CA 0.279 45.348 45.100 -0.053 0.000 0.776 223 G HN 0.707 nan 8.290 nan 0.000 0.654 224 A N 1.248 123.973 122.820 -0.159 0.000 1.986 224 A HA -0.123 4.198 4.320 0.002 0.000 0.220 224 A C 2.118 179.632 177.584 -0.117 0.000 1.171 224 A CA 2.375 54.320 52.037 -0.153 0.000 0.640 224 A CB -0.467 18.429 19.000 -0.174 0.000 0.811 224 A HN 2.000 nan 8.150 nan 0.000 0.451 225 N N 0.170 118.670 118.700 -0.333 0.000 2.551 225 N HA -0.054 4.687 4.740 0.002 0.000 0.199 225 N C 0.665 176.132 175.510 -0.072 0.000 1.277 225 N CA 1.440 54.041 53.050 -0.747 0.000 0.870 225 N CB -0.921 37.139 38.487 -0.712 0.000 1.028 225 N HN 0.470 nan 8.380 nan 0.000 0.452 226 T N -6.602 108.091 114.554 0.232 0.000 3.084 226 T HA 0.203 4.554 4.350 0.002 0.000 0.270 226 T C -0.071 174.766 174.700 0.229 0.000 1.008 226 T CA -0.585 61.680 62.100 0.275 0.000 0.900 226 T CB -0.687 68.286 68.868 0.175 0.000 1.084 226 T HN 0.191 nan 8.240 nan 0.000 0.538 227 W N 2.412 123.955 121.300 0.404 0.000 3.015 227 W HA 0.653 5.314 4.660 0.002 0.000 0.429 227 W C 1.178 177.935 176.519 0.398 0.000 0.976 227 W CA -1.236 56.321 57.345 0.352 0.000 2.086 227 W CB 0.041 29.621 29.460 0.200 0.000 1.125 227 W HN 0.375 nan 8.180 nan 0.000 0.721 228 G N -0.860 108.229 108.800 0.481 0.000 2.554 228 G HA2 0.098 4.060 3.960 0.002 0.000 0.238 228 G HA3 0.098 4.060 3.960 0.002 0.000 0.238 228 G C -0.422 174.674 174.900 0.326 0.000 1.259 228 G CA 0.130 45.347 45.100 0.194 0.000 0.843 228 G HN 0.384 nan 8.290 nan 0.000 0.582 229 Y N -1.427 118.862 120.300 -0.018 0.000 4.272 229 Y HA -0.232 4.319 4.550 0.002 0.000 0.232 229 Y C 2.062 178.089 175.900 0.211 0.000 1.149 229 Y CA 0.199 58.287 58.100 -0.021 0.000 1.961 229 Y CB -1.871 36.483 38.460 -0.176 0.000 1.611 229 Y HN 0.624 nan 8.280 nan 0.000 0.682 230 c N -0.583 118.201 118.600 0.307 0.000 2.464 230 c HA 0.116 4.688 4.570 0.002 0.000 0.278 230 c C 0.983 175.089 174.090 0.028 0.000 1.375 230 c CA 0.593 57.053 56.329 0.218 0.000 1.761 230 c CB -0.647 42.045 42.510 0.303 0.000 1.944 230 c HN 0.348 nan 8.230 nan 0.000 0.509 231 Y N 0.320 120.779 120.300 0.265 0.000 2.468 231 Y HA 0.379 4.930 4.550 0.002 0.000 0.342 231 Y C 0.990 177.024 175.900 0.222 0.000 1.021 231 Y CA -0.615 57.601 58.100 0.194 0.000 1.079 231 Y CB 1.125 39.625 38.460 0.066 0.000 1.226 231 Y HN 0.124 nan 8.280 nan 0.000 0.460 232 K N 0.076 120.640 120.400 0.275 0.000 2.355 232 K HA 0.273 4.595 4.320 0.002 0.000 0.198 232 K C -0.536 176.108 176.600 0.074 0.000 1.039 232 K CA 0.163 56.553 56.287 0.172 0.000 1.075 232 K CB 0.770 33.032 32.500 -0.397 0.000 0.870 232 K HN 0.761 nan 8.250 nan 0.000 0.540 233 E N -0.041 120.208 120.200 0.082 0.000 2.437 233 E HA 0.479 4.831 4.350 0.002 0.000 0.280 233 E C -1.399 175.182 176.600 -0.032 0.000 1.044 233 E CA -1.252 55.182 56.400 0.055 0.000 0.826 233 E CB 0.847 30.604 29.700 0.094 0.000 1.358 233 E HN 0.037 nan 8.360 nan 0.000 0.459 234 A N 1.252 124.032 122.820 -0.068 0.000 2.561 234 A HA 0.141 4.462 4.320 0.002 0.000 0.234 234 A C 0.978 178.365 177.584 -0.330 0.000 1.055 234 A CA -0.003 51.903 52.037 -0.218 0.000 0.756 234 A CB -0.337 18.544 19.000 -0.198 0.000 0.986 234 A HN 0.635 nan 8.150 nan 0.000 0.505 235 I N 0.541 120.906 120.570 -0.341 0.000 2.163 235 I HA -0.101 4.070 4.170 0.002 0.000 0.240 235 I C 0.798 176.724 176.117 -0.320 0.000 1.081 235 I CA 0.958 62.073 61.300 -0.308 0.000 1.353 235 I CB -0.139 37.683 38.000 -0.296 0.000 1.054 235 I HN 0.636 nan 8.210 nan 0.000 0.407 236 D N 1.929 122.155 120.400 -0.289 0.000 2.352 236 D HA 0.064 4.706 4.640 0.002 0.000 0.245 236 D C 0.126 176.210 176.300 -0.360 0.000 1.224 236 D CA 0.226 54.073 54.000 -0.255 0.000 0.879 236 D CB 0.677 41.386 40.800 -0.152 0.000 1.057 236 D HN 0.147 nan 8.370 nan 0.000 0.491 237 K N 1.408 121.528 120.400 -0.467 0.000 2.514 237 K HA 0.064 4.385 4.320 0.002 0.000 0.207 237 K C 1.387 177.771 176.600 -0.359 0.000 1.035 237 K CA -0.088 55.782 56.287 -0.696 0.000 1.113 237 K CB 0.534 32.440 32.500 -0.989 0.000 0.846 237 K HN 0.273 nan 8.250 nan 0.000 0.491 238 S N -0.247 115.345 115.700 -0.180 0.000 2.496 238 S HA -0.035 4.436 4.470 0.002 0.000 0.224 238 S C 0.572 175.277 174.600 0.175 0.000 0.996 238 S CA 0.163 58.314 58.200 -0.081 0.000 0.927 238 S CB 0.012 63.175 63.200 -0.063 0.000 0.774 238 S HN 0.139 nan 8.310 nan 0.000 0.524 239 D N 2.278 122.812 120.400 0.224 0.000 2.280 239 D HA 0.420 5.061 4.640 0.002 0.000 0.236 239 D C -2.117 174.405 176.300 0.371 0.000 1.082 239 D CA -2.543 51.564 54.000 0.177 0.000 0.834 239 D CB 1.891 42.629 40.800 -0.104 0.000 1.100 239 D HN -0.068 nan 8.370 nan 0.000 0.486 240 P HA -0.055 nan 4.420 nan 0.000 0.222 240 P C -0.582 176.646 177.300 -0.121 0.000 1.147 240 P CA 0.591 63.535 63.100 -0.260 0.000 0.790 240 P CB -0.079 31.332 31.700 -0.482 0.000 0.780 241 H N -2.907 115.939 119.070 -0.374 0.000 2.592 241 H HA -0.168 4.389 4.556 0.002 0.000 0.323 241 H C -0.061 175.170 175.328 -0.162 0.000 1.117 241 H CA 0.059 55.602 56.048 -0.843 0.000 1.120 241 H CB -2.205 26.861 29.762 -1.160 0.000 1.561 241 H HN 0.273 nan 8.280 nan 0.000 0.409 242 c N 1.838 120.552 118.600 0.191 0.000 2.293 242 c HA 0.394 4.965 4.570 0.002 0.000 0.323 242 c C -0.125 174.236 174.090 0.452 0.000 1.240 242 c CA -0.742 55.791 56.329 0.340 0.000 1.497 242 c CB 0.326 42.943 42.510 0.178 0.000 2.171 242 c HN 0.658 nan 8.230 nan 0.000 0.465 243 D N 3.041 123.747 120.400 0.511 0.000 2.233 243 D HA 0.261 4.902 4.640 0.002 0.000 0.240 243 D C 0.879 177.330 176.300 0.252 0.000 1.074 243 D CA 0.100 54.324 54.000 0.373 0.000 0.838 243 D CB 1.896 42.915 40.800 0.365 0.000 1.124 243 D HN 0.738 nan 8.370 nan 0.000 0.475 244 S N 2.587 118.388 115.700 0.168 0.000 2.540 244 S HA 0.103 4.574 4.470 0.002 0.000 0.218 244 S C 0.618 175.264 174.600 0.078 0.000 0.977 244 S CA -0.515 57.754 58.200 0.116 0.000 0.918 244 S CB 0.038 63.291 63.200 0.088 0.000 0.806 244 S HN 0.278 nan 8.310 nan 0.000 0.496 245 N N 3.409 122.149 118.700 0.067 0.000 2.513 245 N HA 0.203 4.944 4.740 0.002 0.000 0.268 245 N C 0.007 175.529 175.510 0.020 0.000 1.180 245 N CA 0.309 53.376 53.050 0.027 0.000 0.948 245 N CB -0.180 38.307 38.487 0.001 0.000 1.083 245 N HN 0.537 nan 8.380 nan 0.000 0.455 246 N N 0.207 118.909 118.700 0.003 0.000 2.702 246 N HA -0.250 4.491 4.740 0.002 0.000 0.255 246 N C -0.844 174.670 175.510 0.007 0.000 0.983 246 N CA -0.043 53.003 53.050 -0.006 0.000 0.768 246 N CB -0.604 37.869 38.487 -0.022 0.000 0.918 246 N HN 0.386 nan 8.380 nan 0.000 0.540 247 L N 1.072 122.305 121.223 0.018 0.000 2.500 247 L HA 0.066 4.408 4.340 0.002 0.000 0.272 247 L C 1.212 178.051 176.870 -0.051 0.000 1.149 247 L CA 0.890 55.749 54.840 0.033 0.000 0.897 247 L CB 0.945 43.029 42.059 0.043 0.000 1.178 247 L HN 0.291 nan 8.230 nan 0.000 0.473 248 E N 3.603 123.737 120.200 -0.111 0.000 2.372 248 E HA 0.074 4.425 4.350 0.002 0.000 0.201 248 E C -0.598 175.667 176.600 -0.558 0.000 0.938 248 E CA -0.064 56.075 56.400 -0.434 0.000 0.944 248 E CB 0.183 29.457 29.700 -0.709 0.000 0.937 248 E HN 0.653 nan 8.360 nan 0.000 0.495 249 W N 3.249 124.579 121.300 0.050 0.000 2.296 249 W HA 0.408 5.069 4.660 0.002 0.000 0.316 249 W C -2.328 174.194 176.519 0.006 0.000 1.022 249 W CA -2.615 54.744 57.345 0.024 0.000 1.324 249 W CB 1.258 30.736 29.460 0.029 0.000 1.227 249 W HN -0.055 nan 8.180 nan 0.000 0.409 250 P HA 0.077 nan 4.420 nan 0.000 0.271 250 P C -0.216 177.157 177.300 0.122 0.000 1.216 250 P CA -0.152 63.018 63.100 0.117 0.000 0.771 250 P CB 0.755 32.503 31.700 0.080 0.000 0.864 251 c N 3.030 121.710 118.600 0.134 0.000 2.514 251 c HA 0.540 5.112 4.570 0.002 0.000 0.392 251 c C 1.229 175.412 174.090 0.156 0.000 1.294 251 c CA -0.382 56.079 56.329 0.219 0.000 1.957 251 c CB -0.192 42.456 42.510 0.231 0.000 2.541 251 c HN 0.612 nan 8.230 nan 0.000 0.569 252 A N 5.154 128.089 122.820 0.191 0.000 2.363 252 A HA 0.591 4.912 4.320 0.002 0.000 0.270 252 A C -2.342 175.230 177.584 -0.020 0.000 1.121 252 A CA -1.007 51.075 52.037 0.074 0.000 0.800 252 A CB -0.195 18.854 19.000 0.080 0.000 1.052 252 A HN 0.727 nan 8.150 nan 0.000 0.493 253 P HA 0.284 nan 4.420 nan 0.000 0.263 253 P C 0.982 178.231 177.300 -0.086 0.000 1.195 253 P CA 1.730 64.794 63.100 -0.061 0.000 0.762 253 P CB 0.685 32.369 31.700 -0.028 0.000 0.799 254 G N 1.432 110.146 108.800 -0.144 0.000 2.159 254 G HA2 -0.202 3.760 3.960 0.002 0.000 0.256 254 G HA3 -0.202 3.760 3.960 0.002 0.000 0.256 254 G C 0.101 174.939 174.900 -0.104 0.000 0.977 254 G CA -0.160 44.886 45.100 -0.090 0.000 0.652 254 G HN 0.476 nan 8.290 nan 0.000 0.531 255 K N -0.313 119.904 120.400 -0.305 0.000 2.156 255 K HA 0.744 5.065 4.320 0.002 0.000 0.254 255 K C -0.711 175.383 176.600 -0.843 0.000 0.950 255 K CA -0.702 55.341 56.287 -0.406 0.000 0.849 255 K CB 1.204 33.450 32.500 -0.423 0.000 1.100 255 K HN 0.105 nan 8.250 nan 0.000 0.434 256 F N 1.439 120.909 119.950 -0.800 0.000 2.493 256 F HA 0.257 4.785 4.527 0.002 0.000 0.329 256 F C 0.128 175.250 175.800 -1.130 0.000 1.126 256 F CA -0.783 56.777 58.000 -0.734 0.000 0.937 256 F CB 1.164 40.008 39.000 -0.261 0.000 1.146 256 F HN 0.397 nan 8.300 nan 0.000 0.442 257 Y N 3.109 123.143 120.300 -0.443 0.000 2.897 257 Y HA 0.166 4.717 4.550 0.002 0.000 0.372 257 Y C -0.025 175.461 175.900 -0.690 0.000 1.034 257 Y CA -1.534 56.108 58.100 -0.764 0.000 1.627 257 Y CB -1.352 36.705 38.460 -0.671 0.000 1.474 257 Y HN 0.406 nan 8.280 nan 0.000 0.517 258 Y N -1.511 118.548 120.300 -0.401 0.000 2.296 258 Y HA 0.565 5.116 4.550 0.002 0.000 0.343 258 Y C 1.117 176.830 175.900 -0.311 0.000 1.292 258 Y CA -1.963 55.770 58.100 -0.611 0.000 1.490 258 Y CB 0.060 38.340 38.460 -0.301 0.000 1.359 258 Y HN 0.259 nan 8.280 nan 0.000 0.599 259 G N 1.844 110.629 108.800 -0.025 0.000 2.272 259 G HA2 0.348 4.309 3.960 0.002 0.000 0.247 259 G HA3 0.348 4.309 3.960 0.002 0.000 0.247 259 G C -0.413 174.565 174.900 0.131 0.000 1.272 259 G CA -0.751 44.361 45.100 0.019 0.000 0.921 259 G HN 0.682 nan 8.290 nan 0.000 0.495 260 R N 1.520 122.074 120.500 0.089 0.000 2.686 260 R HA 0.677 5.018 4.340 0.002 0.000 0.283 260 R C 0.382 176.705 176.300 0.038 0.000 0.978 260 R CA 0.070 56.224 56.100 0.091 0.000 0.897 260 R CB 2.112 32.490 30.300 0.131 0.000 1.192 260 R HN 1.225 nan 8.270 nan 0.000 0.457 261 G N 2.522 111.372 108.800 0.083 0.000 2.782 261 G HA2 -0.201 3.760 3.960 0.002 0.000 0.228 261 G HA3 -0.201 3.760 3.960 0.002 0.000 0.228 261 G C -2.127 172.770 174.900 -0.005 0.000 1.372 261 G CA -0.927 44.254 45.100 0.134 0.000 0.862 261 G HN 0.439 nan 8.290 nan 0.000 0.547 262 P HA -0.015 nan 4.420 nan 0.000 0.219 262 P C 1.717 178.799 177.300 -0.363 0.000 1.146 262 P CA 1.891 64.728 63.100 -0.439 0.000 0.808 262 P CB 0.063 31.535 31.700 -0.380 0.000 0.779 263 M N -2.348 117.118 119.600 -0.223 0.000 2.371 263 M HA 0.267 4.748 4.480 0.002 0.000 0.246 263 M C 0.121 176.273 176.300 -0.248 0.000 1.103 263 M CA 0.115 55.259 55.300 -0.260 0.000 1.010 263 M CB -0.380 32.074 32.600 -0.244 0.000 1.457 263 M HN -0.264 nan 8.290 nan 0.000 0.486 264 M N 0.898 120.397 119.600 -0.170 0.000 2.253 264 M HA -0.222 4.260 4.480 0.002 0.000 0.195 264 M C -0.551 175.677 176.300 -0.120 0.000 0.512 264 M CA 0.280 55.511 55.300 -0.115 0.000 0.442 264 M CB -2.572 29.962 32.600 -0.112 0.000 1.189 264 M HN 0.279 nan 8.290 nan 0.000 0.923 265 L N 1.781 122.919 121.223 -0.142 0.000 2.601 265 L HA 0.082 4.424 4.340 0.002 0.000 0.277 265 L C 0.757 177.608 176.870 -0.031 0.000 1.219 265 L CA 1.070 55.809 54.840 -0.169 0.000 0.915 265 L CB 0.492 42.343 42.059 -0.346 0.000 1.160 265 L HN 0.557 nan 8.230 nan 0.000 0.494 266 S N 2.513 118.263 115.700 0.083 0.000 2.569 266 S HA 0.828 5.299 4.470 0.002 0.000 0.280 266 S C -1.591 173.158 174.600 0.249 0.000 1.111 266 S CA -0.816 57.458 58.200 0.124 0.000 0.887 266 S CB 0.832 63.947 63.200 -0.141 0.000 1.095 266 S HN 0.714 nan 8.310 nan 0.000 0.476 267 W N 1.322 122.648 121.300 0.043 0.000 3.078 267 W HA -0.173 4.488 4.660 0.002 0.000 0.403 267 W C 0.923 177.233 176.519 -0.349 0.000 1.276 267 W CA 0.305 57.515 57.345 -0.225 0.000 0.459 267 W CB -0.871 28.061 29.460 -0.880 0.000 2.859 267 W HN 0.998 nan 8.180 nan 0.000 0.416 268 N N 1.271 119.852 118.700 -0.198 0.000 2.192 268 N HA -0.285 4.456 4.740 0.002 0.000 0.188 268 N C 1.253 176.686 175.510 -0.129 0.000 1.013 268 N CA 2.607 55.395 53.050 -0.435 0.000 0.863 268 N CB -0.850 37.492 38.487 -0.240 0.000 0.990 268 N HN 0.751 nan 8.380 nan 0.000 0.430 269 Y N -0.832 119.561 120.300 0.154 0.000 2.583 269 Y HA 0.331 4.882 4.550 0.002 0.000 0.293 269 Y C 1.532 177.418 175.900 -0.023 0.000 1.157 269 Y CA -0.167 58.001 58.100 0.113 0.000 1.315 269 Y CB -0.584 38.005 38.460 0.216 0.000 1.021 269 Y HN -0.082 nan 8.280 nan 0.000 0.536 270 N N -0.510 118.218 118.700 0.047 0.000 2.428 270 N HA -0.063 4.679 4.740 0.002 0.000 0.181 270 N C 1.331 176.645 175.510 -0.327 0.000 1.028 270 N CA 0.889 53.968 53.050 0.047 0.000 0.877 270 N CB -0.680 37.937 38.487 0.216 0.000 1.064 270 N HN 0.347 nan 8.380 nan 0.000 0.434 271 Y N 1.797 121.866 120.300 -0.386 0.000 2.207 271 Y HA -0.093 4.458 4.550 0.002 0.000 0.287 271 Y C 2.499 178.053 175.900 -0.576 0.000 1.156 271 Y CA 1.423 59.257 58.100 -0.443 0.000 1.182 271 Y CB -0.838 37.382 38.460 -0.400 0.000 0.979 271 Y HN 0.074 nan 8.280 nan 0.000 0.521 272 G N 0.590 109.048 108.800 -0.571 0.000 2.552 272 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 272 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 272 G C -0.486 173.534 174.900 -1.467 0.000 1.240 272 G CA 1.129 45.656 45.100 -0.955 0.000 0.796 272 G HN 0.288 nan 8.290 nan 0.000 0.568 273 P HA -0.048 nan 4.420 nan 0.000 0.219 273 P C 2.143 179.015 177.300 -0.714 0.000 1.150 273 P CA 0.961 63.503 63.100 -0.930 0.000 0.814 273 P CB -0.223 31.285 31.700 -0.319 0.000 0.787 274 C N 0.246 118.811 119.300 -1.225 0.000 2.432 274 C HA 0.028 4.489 4.460 0.002 0.000 0.277 274 C C 3.077 177.579 174.990 -0.814 0.000 1.249 274 C CA 1.707 59.683 59.018 -1.737 0.000 1.725 274 C CB -1.926 24.765 27.740 -1.749 0.000 2.028 274 C HN 0.269 nan 8.230 nan 0.000 0.477 275 G N -0.294 108.173 108.800 -0.555 0.000 2.418 275 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 275 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 275 G C 1.875 176.664 174.900 -0.184 0.000 1.158 275 G CA 0.810 45.741 45.100 -0.283 0.000 0.771 275 G HN 0.686 nan 8.290 nan 0.000 0.545 276 R N 0.351 120.741 120.500 -0.183 0.000 2.073 276 R HA -0.102 4.239 4.340 0.002 0.000 0.234 276 R C 1.968 178.254 176.300 -0.023 0.000 1.134 276 R CA 1.833 57.914 56.100 -0.031 0.000 0.952 276 R CB -0.276 30.079 30.300 0.093 0.000 0.850 276 R HN 0.203 nan 8.270 nan 0.000 0.433 277 D N 0.364 120.725 120.400 -0.065 0.000 2.178 277 D HA -0.108 4.533 4.640 0.002 0.000 0.202 277 D C 1.731 178.029 176.300 -0.003 0.000 0.974 277 D CA 0.991 55.010 54.000 0.033 0.000 0.841 277 D CB 0.026 40.949 40.800 0.205 0.000 0.953 277 D HN 0.315 nan 8.370 nan 0.000 0.478 278 L N -0.810 120.368 121.223 -0.074 0.000 2.567 278 L HA 0.232 4.573 4.340 0.002 0.000 0.225 278 L C 1.247 178.092 176.870 -0.042 0.000 1.119 278 L CA 0.293 55.105 54.840 -0.048 0.000 0.871 278 L CB -0.109 41.920 42.059 -0.049 0.000 1.036 278 L HN 0.067 nan 8.230 nan 0.000 0.459 279 G N 1.448 110.225 108.800 -0.038 0.000 2.198 279 G HA2 -0.272 3.689 3.960 0.002 0.000 0.257 279 G HA3 -0.272 3.689 3.960 0.002 0.000 0.257 279 G C -0.187 174.704 174.900 -0.015 0.000 1.042 279 G CA 0.067 45.156 45.100 -0.018 0.000 0.791 279 G HN 0.239 nan 8.290 nan 0.000 0.502 280 L N -0.748 120.458 121.223 -0.029 0.000 2.342 280 L HA 0.502 4.843 4.340 0.002 0.000 0.271 280 L C 0.618 177.483 176.870 -0.008 0.000 1.008 280 L CA -0.903 53.928 54.840 -0.015 0.000 0.818 280 L CB 1.685 43.732 42.059 -0.019 0.000 1.296 280 L HN 0.115 nan 8.230 nan 0.000 0.427 281 E N 3.131 123.340 120.200 0.014 0.000 1.979 281 E HA 0.111 4.462 4.350 0.002 0.000 0.285 281 E C 0.758 177.384 176.600 0.044 0.000 1.188 281 E CA -0.091 56.327 56.400 0.030 0.000 1.214 281 E CB 0.289 30.011 29.700 0.037 0.000 1.210 281 E HN 0.543 nan 8.360 nan 0.000 0.477 282 L N 0.882 122.126 121.223 0.036 0.000 2.217 282 L HA -0.136 4.205 4.340 0.002 0.000 0.211 282 L C 2.057 179.018 176.870 0.152 0.000 1.107 282 L CA 0.696 55.597 54.840 0.103 0.000 0.783 282 L CB -0.158 41.953 42.059 0.086 0.000 0.919 282 L HN 0.516 nan 8.230 nan 0.000 0.442 283 L N -0.132 121.144 121.223 0.089 0.000 2.046 283 L HA -0.206 4.135 4.340 0.002 0.000 0.208 283 L C 2.563 179.542 176.870 0.182 0.000 1.077 283 L CA 1.440 56.348 54.840 0.114 0.000 0.747 283 L CB -0.373 41.723 42.059 0.061 0.000 0.896 283 L HN 0.249 nan 8.230 nan 0.000 0.432 284 K N -0.744 119.720 120.400 0.107 0.000 2.228 284 K HA -0.038 4.283 4.320 0.002 0.000 0.202 284 K C 0.508 177.136 176.600 0.046 0.000 1.051 284 K CA 0.593 56.924 56.287 0.072 0.000 0.960 284 K CB -0.043 32.489 32.500 0.054 0.000 0.743 284 K HN 0.089 nan 8.250 nan 0.000 0.458 285 N N 0.427 119.159 118.700 0.054 0.000 2.726 285 N HA 0.115 4.856 4.740 0.002 0.000 0.253 285 N C -2.355 173.182 175.510 0.046 0.000 1.530 285 N CA -1.837 51.232 53.050 0.031 0.000 0.772 285 N CB 1.063 39.569 38.487 0.032 0.000 1.220 285 N HN -0.175 nan 8.380 nan 0.000 0.508 286 P HA 0.004 nan 4.420 nan 0.000 0.226 286 P C 0.447 177.778 177.300 0.052 0.000 1.153 286 P CA 0.672 63.804 63.100 0.053 0.000 0.777 286 P CB 0.627 32.178 31.700 -0.249 0.000 0.794 287 D N 0.091 120.481 120.400 -0.016 0.000 2.310 287 D HA -0.093 4.548 4.640 0.002 0.000 0.212 287 D C 1.962 178.291 176.300 0.048 0.000 0.965 287 D CA 0.736 54.738 54.000 0.003 0.000 0.879 287 D CB -0.366 40.428 40.800 -0.010 0.000 0.921 287 D HN 0.094 nan 8.370 nan 0.000 0.510 288 V N -0.725 119.227 119.914 0.063 0.000 2.594 288 V HA -0.136 3.985 4.120 0.002 0.000 0.253 288 V C 2.124 178.280 176.094 0.103 0.000 1.069 288 V CA 1.760 64.106 62.300 0.077 0.000 1.082 288 V CB -0.910 30.952 31.823 0.065 0.000 0.680 288 V HN 0.103 nan 8.190 nan 0.000 0.469 289 A N 0.982 123.869 122.820 0.112 0.000 2.216 289 A HA 0.023 4.345 4.320 0.002 0.000 0.214 289 A C 2.193 179.859 177.584 0.137 0.000 1.160 289 A CA 1.663 53.769 52.037 0.116 0.000 0.725 289 A CB -0.588 18.466 19.000 0.091 0.000 0.784 289 A HN 1.182 nan 8.150 nan 0.000 0.472 290 S N -1.855 113.906 115.700 0.101 0.000 2.819 290 S HA 0.143 4.614 4.470 0.002 0.000 0.249 290 S C 0.993 175.567 174.600 -0.044 0.000 1.030 290 S CA 0.539 58.741 58.200 0.003 0.000 1.052 290 S CB -0.286 62.877 63.200 -0.061 0.000 1.017 290 S HN 0.719 nan 8.310 nan 0.000 0.576 291 S N 0.206 115.986 115.700 0.133 0.000 2.540 291 S HA 0.258 4.729 4.470 0.002 0.000 0.222 291 S C -0.041 174.747 174.600 0.313 0.000 1.008 291 S CA -0.207 58.097 58.200 0.174 0.000 0.939 291 S CB 0.175 63.430 63.200 0.092 0.000 0.865 291 S HN 0.414 nan 8.310 nan 0.000 0.499 292 D N 1.701 122.294 120.400 0.322 0.000 2.575 292 D HA 0.341 4.982 4.640 0.002 0.000 0.250 292 D C -2.320 174.039 176.300 0.098 0.000 1.279 292 D CA -1.952 52.148 54.000 0.167 0.000 0.925 292 D CB 2.510 43.379 40.800 0.114 0.000 1.261 292 D HN -0.075 nan 8.370 nan 0.000 0.567 293 P HA -0.098 nan 4.420 nan 0.000 0.218 293 P C 1.611 178.964 177.300 0.088 0.000 1.149 293 P CA 0.378 63.189 63.100 -0.482 0.000 0.817 293 P CB 0.722 31.976 31.700 -0.743 0.000 0.785 294 V N 0.706 120.684 119.914 0.108 0.000 2.307 294 V HA -0.198 3.923 4.120 0.002 0.000 0.245 294 V C 2.666 178.888 176.094 0.212 0.000 1.045 294 V CA 1.460 63.875 62.300 0.192 0.000 1.024 294 V CB -1.035 30.842 31.823 0.089 0.000 0.651 294 V HN -0.033 nan 8.190 nan 0.000 0.449 295 I N 0.799 121.461 120.570 0.153 0.000 2.163 295 I HA -0.267 3.904 4.170 0.002 0.000 0.243 295 I C 2.767 178.996 176.117 0.186 0.000 1.085 295 I CA 2.026 63.416 61.300 0.149 0.000 1.347 295 I CB -1.800 36.267 38.000 0.111 0.000 1.044 295 I HN 0.313 nan 8.210 nan 0.000 0.408 296 A N 0.808 123.759 122.820 0.219 0.000 1.873 296 A HA -0.256 4.065 4.320 0.002 0.000 0.218 296 A C 2.319 180.044 177.584 0.234 0.000 1.193 296 A CA 1.875 54.055 52.037 0.238 0.000 0.629 296 A CB -1.296 17.932 19.000 0.380 0.000 0.826 296 A HN 0.350 nan 8.150 nan 0.000 0.447 297 F N -0.080 120.066 119.950 0.326 0.000 2.171 297 F HA -0.138 4.390 4.527 0.002 0.000 0.300 297 F C 2.425 178.324 175.800 0.165 0.000 1.090 297 F CA 1.667 59.848 58.000 0.302 0.000 1.293 297 F CB -0.063 39.131 39.000 0.322 0.000 1.013 297 F HN 0.141 nan 8.300 nan 0.000 0.486 298 K N -0.192 120.417 120.400 0.347 0.000 2.097 298 K HA -0.171 4.150 4.320 0.002 0.000 0.206 298 K C 2.117 178.855 176.600 0.230 0.000 1.049 298 K CA 1.899 58.369 56.287 0.305 0.000 0.933 298 K CB -0.586 32.118 32.500 0.341 0.000 0.717 298 K HN 0.380 nan 8.250 nan 0.000 0.442 299 T N -0.748 113.919 114.554 0.189 0.000 2.746 299 T HA -0.090 4.261 4.350 0.002 0.000 0.267 299 T C 2.150 177.005 174.700 0.258 0.000 1.039 299 T CA 1.109 63.299 62.100 0.150 0.000 1.142 299 T CB -0.276 68.592 68.868 0.000 0.000 0.866 299 T HN 0.161 nan 8.240 nan 0.000 0.444 300 A N 1.647 124.600 122.820 0.223 0.000 1.873 300 A HA 0.149 4.470 4.320 0.002 0.000 0.215 300 A C 2.433 180.201 177.584 0.307 0.000 1.186 300 A CA 1.420 53.623 52.037 0.275 0.000 0.616 300 A CB -0.808 18.370 19.000 0.296 0.000 0.823 300 A HN 0.606 nan 8.150 nan 0.000 0.442 301 I N -2.461 118.100 120.570 -0.015 0.000 2.315 301 I HA -0.239 3.932 4.170 0.002 0.000 0.248 301 I C 2.385 178.114 176.117 -0.646 0.000 1.117 301 I CA 1.370 62.296 61.300 -0.624 0.000 1.404 301 I CB -0.392 36.831 38.000 -1.295 0.000 1.071 301 I HN 0.709 nan 8.210 nan 0.000 0.419 302 W N 1.904 122.813 121.300 -0.652 0.000 2.318 302 W HA -0.340 4.321 4.660 0.002 0.000 0.313 302 W C 2.371 178.838 176.519 -0.087 0.000 1.221 302 W CA 1.743 58.913 57.345 -0.292 0.000 1.266 302 W CB -0.652 28.805 29.460 -0.005 0.000 1.150 302 W HN 0.127 nan 8.180 nan 0.000 0.496 303 F N 0.109 120.020 119.950 -0.066 0.000 2.102 303 F HA -0.228 4.300 4.527 0.002 0.000 0.298 303 F C 2.368 178.013 175.800 -0.259 0.000 1.105 303 F CA 2.555 60.386 58.000 -0.282 0.000 1.239 303 F CB -1.150 37.895 39.000 0.075 0.000 0.991 303 F HN 0.094 nan 8.300 nan 0.000 0.474 304 W N 0.553 121.815 121.300 -0.064 0.000 2.325 304 W HA -0.247 4.414 4.660 0.002 0.000 0.299 304 W C 1.612 177.994 176.519 -0.228 0.000 1.215 304 W CA 1.455 58.764 57.345 -0.061 0.000 1.244 304 W CB -0.168 29.348 29.460 0.094 0.000 1.140 304 W HN 0.073 nan 8.180 nan 0.000 0.523 305 M N -0.087 119.389 119.600 -0.207 0.000 2.509 305 M HA 0.065 4.546 4.480 0.002 0.000 0.250 305 M C 0.176 176.256 176.300 -0.366 0.000 1.132 305 M CA 0.900 56.059 55.300 -0.235 0.000 1.080 305 M CB -0.939 31.542 32.600 -0.199 0.000 1.408 305 M HN -0.361 nan 8.290 nan 0.000 0.484 306 T N 3.981 118.156 114.554 -0.631 0.000 2.743 306 T HA 0.401 4.752 4.350 0.002 0.000 0.292 306 T C -2.361 171.975 174.700 -0.605 0.000 0.972 306 T CA -1.185 60.511 62.100 -0.674 0.000 0.967 306 T CB 1.647 69.819 68.868 -1.161 0.000 0.926 306 T HN 0.065 nan 8.240 nan 0.000 0.459 307 P HA 0.233 nan 4.420 nan 0.000 0.274 307 P C -0.887 176.206 177.300 -0.345 0.000 1.231 307 P CA -0.543 62.332 63.100 -0.374 0.000 0.790 307 P CB 0.716 32.271 31.700 -0.242 0.000 0.951 308 Q N 0.712 120.299 119.800 -0.356 0.000 2.891 308 Q HA 0.480 4.821 4.340 0.002 0.000 0.242 308 Q C -0.461 175.399 176.000 -0.233 0.000 0.959 308 Q CA -0.736 54.912 55.803 -0.258 0.000 0.707 308 Q CB 1.600 30.184 28.738 -0.258 0.000 1.283 308 Q HN 0.541 nan 8.270 nan 0.000 0.480 309 A N 3.158 125.878 122.820 -0.166 0.000 2.587 309 A HA 0.089 4.410 4.320 0.002 0.000 0.235 309 A C -1.011 176.502 177.584 -0.119 0.000 1.044 309 A CA -0.402 51.557 52.037 -0.130 0.000 0.754 309 A CB -0.066 18.894 19.000 -0.067 0.000 0.968 309 A HN 0.477 nan 8.150 nan 0.000 0.509 310 P HA 0.065 nan 4.420 nan 0.000 0.249 310 P C -0.172 176.977 177.300 -0.251 0.000 1.229 310 P CA 0.463 63.521 63.100 -0.070 0.000 0.788 310 P CB 0.112 31.852 31.700 0.066 0.000 1.072 311 K N 2.241 122.327 120.400 -0.523 0.000 2.298 311 K HA 0.237 4.558 4.320 0.002 0.000 0.280 311 K C -2.107 174.105 176.600 -0.645 0.000 1.032 311 K CA -1.735 53.967 56.287 -0.976 0.000 0.958 311 K CB 0.132 32.058 32.500 -0.957 0.000 0.978 311 K HN 0.148 nan 8.250 nan 0.000 0.472 312 P HA -0.012 nan 4.420 nan 0.000 0.277 312 P C -0.618 176.332 177.300 -0.583 0.000 1.271 312 P CA -0.572 62.193 63.100 -0.558 0.000 0.795 312 P CB 0.655 31.858 31.700 -0.829 0.000 1.101 313 S N -0.778 114.649 115.700 -0.455 0.000 2.572 313 S HA 0.039 4.510 4.470 0.002 0.000 0.279 313 S C 1.457 175.704 174.600 -0.588 0.000 1.341 313 S CA -0.492 57.407 58.200 -0.502 0.000 1.043 313 S CB -0.600 62.392 63.200 -0.347 0.000 0.887 313 S HN 0.524 nan 8.310 nan 0.000 0.516 314 C N 1.875 120.714 119.300 -0.768 0.000 2.401 314 C HA -0.116 4.345 4.460 0.002 0.000 0.276 314 C C 2.543 176.958 174.990 -0.958 0.000 1.233 314 C CA 1.702 60.079 59.018 -1.068 0.000 1.753 314 C CB -2.048 24.605 27.740 -1.812 0.000 2.029 314 C HN 1.156 nan 8.230 nan 0.000 0.478 315 H N 1.333 119.865 119.070 -0.897 0.000 2.289 315 H HA -0.145 4.412 4.556 0.002 0.000 0.296 315 H C 1.717 176.974 175.328 -0.120 0.000 1.091 315 H CA 2.350 58.238 56.048 -0.267 0.000 1.274 315 H CB -0.438 29.312 29.762 -0.021 0.000 1.364 315 H HN 0.381 nan 8.280 nan 0.000 0.490 316 D N -0.392 119.861 120.400 -0.244 0.000 2.149 316 D HA -0.133 4.508 4.640 0.002 0.000 0.198 316 D C 2.481 178.721 176.300 -0.101 0.000 0.990 316 D CA 1.329 55.225 54.000 -0.173 0.000 0.839 316 D CB -0.341 40.424 40.800 -0.059 0.000 0.948 316 D HN 0.308 nan 8.370 nan 0.000 0.460 317 V N 0.879 120.686 119.914 -0.178 0.000 2.261 317 V HA -0.202 3.919 4.120 0.002 0.000 0.246 317 V C 2.398 178.497 176.094 0.009 0.000 1.047 317 V CA 1.043 63.310 62.300 -0.054 0.000 1.015 317 V CB -0.316 31.373 31.823 -0.224 0.000 0.642 317 V HN 0.117 nan 8.190 nan 0.000 0.446 318 I N 1.082 121.629 120.570 -0.040 0.000 2.614 318 I HA -0.141 4.030 4.170 0.002 0.000 0.258 318 I C 2.138 178.291 176.117 0.060 0.000 1.189 318 I CA 1.848 63.198 61.300 0.083 0.000 1.462 318 I CB -0.267 37.876 38.000 0.237 0.000 1.092 318 I HN 0.530 nan 8.210 nan 0.000 0.442 319 T N -3.755 110.772 114.554 -0.046 0.000 3.163 319 T HA 0.140 4.491 4.350 0.002 0.000 0.252 319 T C 0.474 175.167 174.700 -0.012 0.000 1.056 319 T CA 0.078 62.139 62.100 -0.064 0.000 0.947 319 T CB -0.338 68.394 68.868 -0.227 0.000 1.016 319 T HN 0.316 nan 8.240 nan 0.000 0.554 320 D N 1.340 121.760 120.400 0.034 0.000 2.837 320 D HA -0.162 4.480 4.640 0.002 0.000 0.230 320 D C 0.667 176.998 176.300 0.052 0.000 1.152 320 D CA 0.785 54.822 54.000 0.062 0.000 0.736 320 D CB -1.373 39.458 40.800 0.051 0.000 1.084 320 D HN 0.623 nan 8.370 nan 0.000 0.429 321 Q N -1.572 118.262 119.800 0.056 0.000 2.352 321 Q HA 0.033 4.374 4.340 0.002 0.000 0.212 321 Q C 0.669 176.746 176.000 0.128 0.000 0.888 321 Q CA -0.294 55.544 55.803 0.059 0.000 0.934 321 Q CB 0.640 29.392 28.738 0.023 0.000 1.093 321 Q HN 0.417 nan 8.270 nan 0.000 0.523 322 W N 3.571 124.842 121.300 -0.048 0.000 2.311 322 W HA 0.117 4.777 4.660 0.001 0.000 0.310 322 W C -0.294 176.214 176.519 -0.017 0.000 1.274 322 W CA -0.912 56.410 57.345 -0.040 0.000 1.215 322 W CB 0.517 29.949 29.460 -0.045 0.000 1.227 322 W HN -0.030 nan 8.180 nan 0.000 0.523 323 E N 7.465 127.449 120.200 -0.360 0.000 2.073 323 E HA 0.421 4.772 4.350 0.002 0.000 0.269 323 E C -2.424 173.654 176.600 -0.870 0.000 0.917 323 E CA -2.151 53.938 56.400 -0.519 0.000 0.757 323 E CB 0.748 30.316 29.700 -0.220 0.000 1.111 323 E HN 0.114 nan 8.360 nan 0.000 0.410 324 P HA -0.033 nan 4.420 nan 0.000 0.268 324 P C -0.200 176.883 177.300 -0.362 0.000 1.204 324 P CA -0.149 62.340 63.100 -1.020 0.000 0.768 324 P CB 1.025 32.155 31.700 -0.950 0.000 0.842 325 S N 1.849 117.475 115.700 -0.122 0.000 2.596 325 S HA 0.305 4.776 4.470 0.002 0.000 0.260 325 S C 1.466 176.032 174.600 -0.057 0.000 1.336 325 S CA 0.007 58.179 58.200 -0.048 0.000 0.993 325 S CB 0.446 63.669 63.200 0.038 0.000 0.923 325 S HN 0.470 nan 8.310 nan 0.000 0.567 326 A N 1.248 124.044 122.820 -0.041 0.000 2.019 326 A HA 0.204 4.526 4.320 0.002 0.000 0.219 326 A C 2.339 179.911 177.584 -0.021 0.000 1.164 326 A CA 1.542 53.557 52.037 -0.038 0.000 0.644 326 A CB -1.579 17.403 19.000 -0.030 0.000 0.805 326 A HN 1.302 nan 8.150 nan 0.000 0.449 327 A N 0.217 123.035 122.820 -0.002 0.000 1.898 327 A HA -0.165 4.156 4.320 0.002 0.000 0.216 327 A C 1.771 179.357 177.584 0.002 0.000 1.181 327 A CA 1.706 53.746 52.037 0.005 0.000 0.620 327 A CB -0.505 18.510 19.000 0.024 0.000 0.819 327 A HN 0.461 nan 8.150 nan 0.000 0.442 328 D N 0.279 120.696 120.400 0.028 0.000 2.104 328 D HA -0.156 4.485 4.640 0.002 0.000 0.194 328 D C 1.922 178.216 176.300 -0.010 0.000 0.994 328 D CA 1.277 55.301 54.000 0.039 0.000 0.830 328 D CB -0.287 40.609 40.800 0.161 0.000 0.959 328 D HN 0.348 nan 8.370 nan 0.000 0.452 329 I N 1.350 121.899 120.570 -0.035 0.000 2.202 329 I HA -0.203 3.968 4.170 0.002 0.000 0.242 329 I C 2.599 178.698 176.117 -0.030 0.000 1.091 329 I CA 1.047 62.323 61.300 -0.041 0.000 1.368 329 I CB -1.450 36.515 38.000 -0.058 0.000 1.058 329 I HN -0.004 nan 8.210 nan 0.000 0.410 330 S N 1.506 117.189 115.700 -0.027 0.000 2.447 330 S HA -0.019 4.452 4.470 0.002 0.000 0.233 330 S C 1.977 176.561 174.600 -0.028 0.000 1.006 330 S CA 0.817 59.003 58.200 -0.023 0.000 0.957 330 S CB -0.458 62.731 63.200 -0.019 0.000 0.773 330 S HN 0.387 nan 8.310 nan 0.000 0.507 331 A N 0.693 123.490 122.820 -0.038 0.000 2.238 331 A HA 0.553 4.874 4.320 0.002 0.000 0.208 331 A C 1.787 179.336 177.584 -0.058 0.000 1.177 331 A CA 0.535 52.538 52.037 -0.056 0.000 0.804 331 A CB -1.240 17.706 19.000 -0.090 0.000 0.823 331 A HN 1.524 nan 8.150 nan 0.000 0.482 332 G N -0.395 108.383 108.800 -0.037 0.000 2.148 332 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 332 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 332 G C 0.330 175.223 174.900 -0.012 0.000 0.981 332 G CA 0.274 45.361 45.100 -0.021 0.000 0.670 332 G HN 0.599 nan 8.290 nan 0.000 0.528 333 R N 0.354 120.843 120.500 -0.018 0.000 2.893 333 R HA 0.350 4.691 4.340 0.002 0.000 0.243 333 R C 0.293 176.703 176.300 0.184 0.000 1.481 333 R CA -0.193 55.934 56.100 0.044 0.000 1.250 333 R CB 0.211 30.475 30.300 -0.060 0.000 1.213 333 R HN 0.192 nan 8.270 nan 0.000 0.609 334 L N 3.246 124.556 121.223 0.145 0.000 2.343 334 L HA 0.444 4.785 4.340 0.002 0.000 0.275 334 L C -2.052 174.972 176.870 0.258 0.000 1.056 334 L CA -2.288 52.635 54.840 0.138 0.000 0.804 334 L CB 1.497 43.599 42.059 0.071 0.000 1.203 334 L HN 0.129 nan 8.230 nan 0.000 0.440 335 P HA 0.341 nan 4.420 nan 0.000 0.268 335 P C -0.176 177.261 177.300 0.229 0.000 1.204 335 P CA 0.112 63.434 63.100 0.370 0.000 0.768 335 P CB 0.780 32.648 31.700 0.280 0.000 0.842 336 G N 1.371 110.298 108.800 0.210 0.000 2.321 336 G HA2 -0.004 3.957 3.960 0.002 0.000 0.298 336 G HA3 -0.004 3.957 3.960 0.002 0.000 0.298 336 G C -0.658 174.345 174.900 0.171 0.000 1.385 336 G CA -0.633 44.583 45.100 0.194 0.000 0.856 336 G HN 0.299 nan 8.290 nan 0.000 0.584 337 Y N 0.928 121.256 120.300 0.046 0.000 2.333 337 Y HA 0.031 4.582 4.550 0.001 0.000 0.290 337 Y C 2.484 178.371 175.900 -0.022 0.000 1.144 337 Y CA 3.099 61.160 58.100 -0.065 0.000 1.228 337 Y CB -0.144 38.202 38.460 -0.190 0.000 0.985 337 Y HN 0.666 nan 8.280 nan 0.000 0.542 338 G N -0.715 108.143 108.800 0.096 0.000 2.418 338 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 338 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 338 G C 1.734 176.608 174.900 -0.043 0.000 1.158 338 G CA 1.288 46.402 45.100 0.023 0.000 0.771 338 G HN 0.340 nan 8.290 nan 0.000 0.545 339 V N 1.020 120.926 119.914 -0.014 0.000 2.490 339 V HA -0.130 3.992 4.120 0.002 0.000 0.250 339 V C 2.757 178.790 176.094 -0.101 0.000 1.061 339 V CA 1.327 63.612 62.300 -0.025 0.000 1.064 339 V CB -0.281 31.535 31.823 -0.013 0.000 0.670 339 V HN 0.409 nan 8.190 nan 0.000 0.461 340 I N -0.254 120.189 120.570 -0.210 0.000 2.202 340 I HA -0.222 3.949 4.170 0.002 0.000 0.242 340 I C 2.540 178.507 176.117 -0.250 0.000 1.091 340 I CA 1.790 62.908 61.300 -0.304 0.000 1.368 340 I CB -0.697 37.073 38.000 -0.383 0.000 1.058 340 I HN 0.295 nan 8.210 nan 0.000 0.410 341 T N 0.623 114.989 114.554 -0.313 0.000 2.699 341 T HA -0.220 4.131 4.350 0.002 0.000 0.268 341 T C 1.822 176.484 174.700 -0.064 0.000 1.036 341 T CA 1.686 63.665 62.100 -0.201 0.000 1.147 341 T CB -0.420 68.328 68.868 -0.201 0.000 0.862 341 T HN 0.288 nan 8.240 nan 0.000 0.446 342 N N 1.061 119.748 118.700 -0.021 0.000 2.104 342 N HA -0.029 4.712 4.740 0.002 0.000 0.190 342 N C 1.820 177.435 175.510 0.175 0.000 1.024 342 N CA 1.117 54.217 53.050 0.083 0.000 0.853 342 N CB -0.418 38.117 38.487 0.079 0.000 1.008 342 N HN 0.410 nan 8.380 nan 0.000 0.424 343 I N 0.400 121.024 120.570 0.089 0.000 2.208 343 I HA -0.258 3.914 4.170 0.002 0.000 0.245 343 I C 2.044 178.197 176.117 0.060 0.000 1.097 343 I CA 0.943 62.203 61.300 -0.068 0.000 1.363 343 I CB -0.129 37.702 38.000 -0.282 0.000 1.051 343 I HN 0.113 nan 8.210 nan 0.000 0.413 344 I N -0.464 120.158 120.570 0.085 0.000 2.333 344 I HA -0.195 3.976 4.170 0.002 0.000 0.246 344 I C 1.494 177.673 176.117 0.103 0.000 1.106 344 I CA 1.402 62.789 61.300 0.145 0.000 1.411 344 I CB 0.009 38.053 38.000 0.073 0.000 1.082 344 I HN 0.290 nan 8.210 nan 0.000 0.420 345 N N -0.363 118.384 118.700 0.078 0.000 2.423 345 N HA 0.060 4.801 4.740 0.002 0.000 0.262 345 N C 1.192 176.746 175.510 0.073 0.000 1.467 345 N CA 0.212 53.312 53.050 0.084 0.000 0.847 345 N CB 0.481 39.016 38.487 0.079 0.000 1.394 345 N HN 0.186 nan 8.380 nan 0.000 0.495 346 G N 0.148 108.997 108.800 0.080 0.000 2.442 346 G HA2 -0.197 3.764 3.960 0.002 0.000 0.219 346 G HA3 -0.197 3.764 3.960 0.002 0.000 0.219 346 G C 1.361 176.294 174.900 0.055 0.000 1.141 346 G CA 1.252 46.390 45.100 0.063 0.000 0.763 346 G HN 0.363 nan 8.290 nan 0.000 0.554 347 G N 0.538 109.379 108.800 0.070 0.000 2.450 347 G HA2 -0.106 3.855 3.960 0.002 0.000 0.220 347 G HA3 -0.106 3.855 3.960 0.002 0.000 0.220 347 G C 1.516 176.449 174.900 0.054 0.000 1.130 347 G CA 0.581 45.716 45.100 0.057 0.000 0.760 347 G HN 0.453 nan 8.290 nan 0.000 0.557 348 L N -0.881 120.380 121.223 0.064 0.000 2.693 348 L HA 0.345 4.686 4.340 0.002 0.000 0.235 348 L C 1.849 178.751 176.870 0.054 0.000 1.127 348 L CA 0.214 55.093 54.840 0.065 0.000 0.914 348 L CB 0.353 42.463 42.059 0.085 0.000 1.193 348 L HN 0.239 nan 8.230 nan 0.000 0.502 349 E N -1.753 118.473 120.200 0.042 0.000 2.583 349 E HA 0.103 4.454 4.350 0.002 0.000 0.204 349 E C 0.468 177.078 176.600 0.017 0.000 0.860 349 E CA -0.120 56.297 56.400 0.029 0.000 1.473 349 E CB 0.738 30.451 29.700 0.020 0.000 1.469 349 E HN 0.272 nan 8.360 nan 0.000 0.788 350 c N 0.893 119.501 118.600 0.012 0.000 2.574 350 c HA 0.547 5.118 4.570 0.002 0.000 0.335 350 c C 1.397 175.487 174.090 -0.000 0.000 1.493 350 c CA 0.453 56.782 56.329 0.001 0.000 2.217 350 c CB 0.594 43.097 42.510 -0.012 0.000 2.056 350 c HN 0.632 nan 8.230 nan 0.000 0.607 351 A N -0.245 122.570 122.820 -0.008 0.000 2.826 351 A HA 0.089 4.410 4.320 0.002 0.000 0.274 351 A C 1.423 179.009 177.584 0.003 0.000 1.443 351 A CA 1.596 53.629 52.037 -0.006 0.000 0.833 351 A CB -1.880 17.113 19.000 -0.011 0.000 1.023 351 A HN 2.939 nan 8.150 nan 0.000 0.600 352 G N -2.139 106.666 108.800 0.008 0.000 2.162 352 G HA2 -0.372 3.589 3.960 0.002 0.000 0.260 352 G HA3 -0.372 3.589 3.960 0.002 0.000 0.260 352 G C 0.742 175.651 174.900 0.016 0.000 0.976 352 G CA 1.284 46.392 45.100 0.013 0.000 0.655 352 G HN 1.084 nan 8.290 nan 0.000 0.533 353 R N -0.341 120.169 120.500 0.017 0.000 2.148 353 R HA 0.084 4.425 4.340 0.002 0.000 0.227 353 R C 0.459 176.775 176.300 0.027 0.000 1.103 353 R CA 1.255 57.368 56.100 0.022 0.000 0.983 353 R CB 0.154 30.468 30.300 0.024 0.000 0.874 353 R HN 0.293 nan 8.270 nan 0.000 0.451 354 D N -0.428 119.989 120.400 0.028 0.000 2.668 354 D HA 0.065 4.706 4.640 0.002 0.000 0.247 354 D C 0.664 176.982 176.300 0.030 0.000 1.268 354 D CA -0.111 53.909 54.000 0.034 0.000 0.842 354 D CB 0.987 41.815 40.800 0.045 0.000 1.399 354 D HN -0.252 nan 8.370 nan 0.000 0.530 355 V N 1.595 121.526 119.914 0.028 0.000 2.324 355 V HA -0.279 3.842 4.120 0.002 0.000 0.250 355 V C 2.625 178.738 176.094 0.031 0.000 1.060 355 V CA 2.413 64.729 62.300 0.026 0.000 1.042 355 V CB -0.554 31.285 31.823 0.025 0.000 0.650 355 V HN 0.564 nan 8.190 nan 0.000 0.450 356 A N -0.197 122.647 122.820 0.040 0.000 1.883 356 A HA -0.228 4.094 4.320 0.002 0.000 0.217 356 A C 2.280 179.902 177.584 0.064 0.000 1.186 356 A CA 1.856 53.925 52.037 0.053 0.000 0.624 356 A CB -0.414 18.624 19.000 0.063 0.000 0.822 356 A HN 0.447 nan 8.150 nan 0.000 0.444 357 K N -0.280 120.156 120.400 0.060 0.000 2.097 357 K HA -0.017 4.304 4.320 0.002 0.000 0.205 357 K C 1.995 178.514 176.600 -0.135 0.000 1.050 357 K CA 1.265 57.566 56.287 0.023 0.000 0.938 357 K CB -1.043 31.485 32.500 0.047 0.000 0.718 357 K HN 0.373 nan 8.250 nan 0.000 0.442 358 V N 2.133 122.014 119.914 -0.055 0.000 2.358 358 V HA -0.216 3.905 4.120 0.002 0.000 0.246 358 V C 2.441 178.549 176.094 0.023 0.000 1.047 358 V CA 1.549 63.828 62.300 -0.035 0.000 1.035 358 V CB -0.443 31.382 31.823 0.002 0.000 0.658 358 V HN 0.268 nan 8.190 nan 0.000 0.452 359 Q N -0.129 119.691 119.800 0.034 0.000 2.135 359 Q HA -0.253 4.088 4.340 0.002 0.000 0.204 359 Q C 2.007 178.040 176.000 0.054 0.000 0.981 359 Q CA 2.108 57.940 55.803 0.048 0.000 0.856 359 Q CB -0.599 28.159 28.738 0.033 0.000 0.902 359 Q HN 0.765 nan 8.270 nan 0.000 0.425 360 D N 0.287 120.726 120.400 0.064 0.000 2.117 360 D HA -0.115 4.526 4.640 0.002 0.000 0.198 360 D C 1.850 178.296 176.300 0.244 0.000 0.982 360 D CA 1.005 55.082 54.000 0.129 0.000 0.828 360 D CB 0.171 41.154 40.800 0.304 0.000 0.967 360 D HN 0.110 nan 8.370 nan 0.000 0.464 361 R N -0.072 120.524 120.500 0.161 0.000 2.096 361 R HA -0.123 4.218 4.340 0.002 0.000 0.240 361 R C 2.539 179.121 176.300 0.470 0.000 1.139 361 R CA 1.457 57.753 56.100 0.327 0.000 0.952 361 R CB -0.471 29.904 30.300 0.125 0.000 0.854 361 R HN 0.340 nan 8.270 nan 0.000 0.436 362 I N 0.297 121.073 120.570 0.343 0.000 2.252 362 I HA -0.243 3.928 4.170 0.002 0.000 0.245 362 I C 2.188 178.379 176.117 0.123 0.000 1.102 362 I CA 1.153 62.619 61.300 0.277 0.000 1.385 362 I CB -0.204 37.920 38.000 0.207 0.000 1.064 362 I HN 0.090 nan 8.210 nan 0.000 0.414 363 S N 0.569 116.291 115.700 0.037 0.000 2.382 363 S HA -0.133 4.338 4.470 0.002 0.000 0.228 363 S C 1.838 176.324 174.600 -0.190 0.000 1.027 363 S CA 1.381 59.516 58.200 -0.110 0.000 0.991 363 S CB -0.354 62.727 63.200 -0.198 0.000 0.823 363 S HN 0.247 nan 8.310 nan 0.000 0.469 364 F N 0.488 120.392 119.950 -0.077 0.000 2.102 364 F HA -0.086 4.442 4.527 0.002 0.000 0.298 364 F C 2.270 177.813 175.800 -0.427 0.000 1.105 364 F CA 1.042 58.844 58.000 -0.329 0.000 1.239 364 F CB -0.990 37.950 39.000 -0.100 0.000 0.991 364 F HN 0.196 nan 8.300 nan 0.000 0.474 365 Y N 1.469 121.748 120.300 -0.035 0.000 2.128 365 Y HA -0.304 4.247 4.550 0.001 0.000 0.284 365 Y C 2.818 178.653 175.900 -0.108 0.000 1.154 365 Y CA 2.186 60.212 58.100 -0.123 0.000 1.149 365 Y CB -1.190 36.894 38.460 -0.627 0.000 0.976 365 Y HN 0.190 nan 8.280 nan 0.000 0.505 366 T N -1.440 112.957 114.554 -0.261 0.000 2.821 366 T HA -0.184 4.167 4.350 0.002 0.000 0.267 366 T C 2.090 176.680 174.700 -0.183 0.000 1.046 366 T CA 1.360 63.281 62.100 -0.298 0.000 1.139 366 T CB -0.558 68.205 68.868 -0.176 0.000 0.871 366 T HN 0.411 nan 8.240 nan 0.000 0.454 367 R N -0.294 120.100 120.500 -0.176 0.000 2.083 367 R HA -0.141 4.200 4.340 0.002 0.000 0.237 367 R C 2.191 178.510 176.300 0.032 0.000 1.137 367 R CA 1.620 57.646 56.100 -0.124 0.000 0.951 367 R CB -0.473 29.699 30.300 -0.213 0.000 0.851 367 R HN 0.437 nan 8.270 nan 0.000 0.434 368 Y N 0.065 120.406 120.300 0.068 0.000 2.200 368 Y HA -0.160 4.391 4.550 0.003 0.000 0.290 368 Y C 2.620 178.631 175.900 0.184 0.000 1.137 368 Y CA 0.212 58.398 58.100 0.143 0.000 1.163 368 Y CB -1.062 37.571 38.460 0.289 0.000 0.988 368 Y HN 0.178 nan 8.280 nan 0.000 0.518 369 C N -0.133 119.259 119.300 0.153 0.000 2.413 369 C HA -0.159 4.302 4.460 0.002 0.000 0.276 369 C C 3.061 178.096 174.990 0.076 0.000 1.248 369 C CA 1.385 60.433 59.018 0.050 0.000 1.742 369 C CB -1.562 26.022 27.740 -0.260 0.000 2.017 369 C HN 0.733 nan 8.230 nan 0.000 0.481 370 G N 0.040 108.849 108.800 0.015 0.000 2.418 370 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 370 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 370 G C 1.579 176.481 174.900 0.002 0.000 1.158 370 G CA 0.804 45.904 45.100 -0.001 0.000 0.771 370 G HN 0.525 nan 8.290 nan 0.000 0.545 371 M N -0.584 119.014 119.600 -0.004 0.000 2.175 371 M HA 0.133 4.614 4.480 0.002 0.000 0.264 371 M C 1.977 178.151 176.300 -0.210 0.000 1.063 371 M CA 1.038 56.261 55.300 -0.129 0.000 1.119 371 M CB -0.175 32.304 32.600 -0.201 0.000 1.377 371 M HN 0.184 nan 8.290 nan 0.000 0.415 372 F N 0.099 120.051 119.950 0.003 0.000 2.710 372 F HA 0.223 4.751 4.527 0.002 0.000 0.298 372 F C 1.721 177.520 175.800 -0.001 0.000 1.137 372 F CA 0.710 58.711 58.000 0.001 0.000 1.444 372 F CB -0.380 38.631 39.000 0.018 0.000 1.111 372 F HN 0.334 nan 8.300 nan 0.000 0.580 373 G N 1.266 110.149 108.800 0.139 0.000 2.198 373 G HA2 -0.174 3.787 3.960 0.002 0.000 0.257 373 G HA3 -0.174 3.787 3.960 0.002 0.000 0.257 373 G C -0.031 174.919 174.900 0.083 0.000 1.042 373 G CA 0.233 45.381 45.100 0.079 0.000 0.791 373 G HN 0.513 nan 8.290 nan 0.000 0.502 374 V N -3.636 116.335 119.914 0.095 0.000 2.994 374 V HA 0.836 4.957 4.120 0.002 0.000 0.318 374 V C -0.163 175.939 176.094 0.013 0.000 1.085 374 V CA -1.618 60.717 62.300 0.058 0.000 0.998 374 V CB 2.091 33.954 31.823 0.066 0.000 1.063 374 V HN 0.047 nan 8.190 nan 0.000 0.447 375 D N 3.280 123.688 120.400 0.014 0.000 2.312 375 D HA 0.351 4.992 4.640 0.002 0.000 0.252 375 D C -1.721 174.570 176.300 -0.014 0.000 1.150 375 D CA -1.463 52.535 54.000 -0.003 0.000 0.870 375 D CB 1.838 42.651 40.800 0.022 0.000 1.153 375 D HN 0.450 nan 8.370 nan 0.000 0.457 376 P HA -0.002 nan 4.420 nan 0.000 0.218 376 P C 0.555 177.947 177.300 0.153 0.000 1.149 376 P CA 0.810 63.818 63.100 -0.153 0.000 0.817 376 P CB 0.301 31.826 31.700 -0.291 0.000 0.785 377 G N -0.981 107.883 108.800 0.106 0.000 2.655 377 G HA2 0.027 3.988 3.960 0.002 0.000 0.680 377 G HA3 0.027 3.988 3.960 0.002 0.000 0.680 377 G C -0.114 174.867 174.900 0.134 0.000 1.302 377 G CA -0.329 44.852 45.100 0.135 0.000 0.872 377 G HN 0.406 nan 8.290 nan 0.000 0.540 378 S N -1.120 114.653 115.700 0.121 0.000 2.694 378 S HA 0.623 5.094 4.470 0.002 0.000 0.278 378 S C 0.705 175.387 174.600 0.136 0.000 1.152 378 S CA 0.421 58.687 58.200 0.110 0.000 1.010 378 S CB 0.881 64.129 63.200 0.080 0.000 1.104 378 S HN 2.014 nan 8.310 nan 0.000 0.547 379 N N -0.641 118.128 118.700 0.116 0.000 2.725 379 N HA -0.165 4.576 4.740 0.002 0.000 0.251 379 N C 0.214 175.821 175.510 0.163 0.000 1.031 379 N CA 0.708 53.830 53.050 0.120 0.000 0.720 379 N CB -1.384 37.173 38.487 0.116 0.000 0.930 379 N HN 0.616 nan 8.380 nan 0.000 0.543 380 I N -0.961 119.719 120.570 0.182 0.000 2.876 380 I HA -0.025 4.146 4.170 0.002 0.000 0.264 380 I C 0.866 177.135 176.117 0.253 0.000 1.204 380 I CA 0.754 62.215 61.300 0.268 0.000 1.485 380 I CB 0.302 38.452 38.000 0.251 0.000 1.103 380 I HN 0.287 nan 8.210 nan 0.000 0.446 381 D N -0.857 119.636 120.400 0.156 0.000 2.326 381 D HA 0.224 4.865 4.640 0.002 0.000 0.248 381 D C -0.058 176.285 176.300 0.071 0.000 1.001 381 D CA -0.454 53.613 54.000 0.112 0.000 0.961 381 D CB 1.945 42.797 40.800 0.085 0.000 1.183 381 D HN 0.292 nan 8.370 nan 0.000 0.502 382 c N 0.340 118.965 118.600 0.042 0.000 3.240 382 c HA 0.317 4.888 4.570 0.002 0.000 0.271 382 c C 1.215 175.309 174.090 0.007 0.000 1.534 382 c CA -0.405 55.932 56.329 0.014 0.000 1.796 382 c CB -0.659 41.846 42.510 -0.008 0.000 2.892 382 c HN 0.604 nan 8.230 nan 0.000 0.566 383 D N 1.400 121.810 120.400 0.017 0.000 2.310 383 D HA -0.191 4.450 4.640 0.002 0.000 0.212 383 D C 0.981 177.284 176.300 0.005 0.000 0.965 383 D CA 1.065 55.072 54.000 0.012 0.000 0.879 383 D CB -0.383 40.428 40.800 0.019 0.000 0.921 383 D HN 0.555 nan 8.370 nan 0.000 0.510 384 N N 0.059 118.762 118.700 0.005 0.000 2.328 384 N HA 0.016 4.757 4.740 0.002 0.000 0.247 384 N C -0.874 174.627 175.510 -0.015 0.000 1.165 384 N CA -0.216 52.833 53.050 -0.002 0.000 0.873 384 N CB 0.306 38.796 38.487 0.005 0.000 1.125 384 N HN 0.189 nan 8.380 nan 0.000 0.513 385 Q N 0.524 120.308 119.800 -0.027 0.000 2.312 385 Q HA 0.404 4.746 4.340 0.002 0.000 0.263 385 Q C -0.420 175.535 176.000 -0.075 0.000 0.995 385 Q CA -0.939 54.828 55.803 -0.059 0.000 0.853 385 Q CB 1.846 30.538 28.738 -0.076 0.000 1.300 385 Q HN 0.012 nan 8.270 nan 0.000 0.448 386 R N 1.936 122.378 120.500 -0.096 0.000 2.543 386 R HA 0.275 4.616 4.340 0.002 0.000 0.277 386 R C -2.349 173.863 176.300 -0.148 0.000 1.074 386 R CA -2.112 53.931 56.100 -0.095 0.000 1.076 386 R CB -0.508 29.742 30.300 -0.084 0.000 0.993 386 R HN 0.405 nan 8.270 nan 0.000 0.459 387 P HA -0.011 nan 4.420 nan 0.000 0.268 387 P C -0.275 176.974 177.300 -0.084 0.000 1.208 387 P CA 0.101 63.161 63.100 -0.067 0.000 0.777 387 P CB 0.253 31.957 31.700 0.008 0.000 0.875 388 F N 2.488 122.427 119.950 -0.018 0.000 2.553 388 F HA 0.194 4.723 4.527 0.003 0.000 0.356 388 F C 1.475 177.261 175.800 -0.023 0.000 1.142 388 F CA 1.413 59.400 58.000 -0.022 0.000 1.322 388 F CB 0.125 39.096 39.000 -0.049 0.000 1.126 388 F HN 0.434 nan 8.300 nan 0.000 0.599 389 N N 0.000 118.812 118.700 0.187 0.000 1.763 389 N HA 0.000 4.741 4.740 0.002 0.000 0.220 389 N CA 0.000 53.104 53.050 0.090 0.000 0.885 389 N CB 0.000 38.515 38.487 0.046 0.000 1.341 389 N HN 0.000 nan 8.380 nan 0.000 0.667