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 2bmc_1_C DATA FIRST_RESID 125 DATA SEQUENCE KRQWALEDFE IGRPLGKGKF GNVYLAREKQ SKFILALKVL FKAQLEKAGV DATA SEQUENCE EHQLRREVEI QSHLRHPNIL RLYGYFHDAT RVYLILEYAP LGTVYRELQK DATA SEQUENCE LSKFDEQRTA TYITELANAL SYCHSKRVIH RDIKPENLLL GSAGELKIAD DATA SEQUENCE FGWSVXXXXX XXXXXXXTLD YLPPEMIEGR MHDEKVDLWS LGVLCYEFLV DATA SEQUENCE GKPPFEANTY QETYKRISRV EFTFPDFVTE GARDLISRLL KHNPSQRPML DATA SEQUENCE REVLEHPWIT ANSSKPSNC 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 125 K HA 0.000 nan 4.320 nan 0.000 0.191 125 K C 0.000 176.551 176.600 -0.082 0.000 0.988 125 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 125 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 126 R N 1.571 121.997 120.500 -0.123 0.000 2.879 126 R HA 0.250 4.584 4.340 -0.010 0.000 0.291 126 R C -1.856 174.229 176.300 -0.359 0.000 1.246 126 R CA 0.083 55.998 56.100 -0.309 0.000 1.083 126 R CB 0.542 30.642 30.300 -0.332 0.000 1.274 126 R HN 0.382 nan 8.270 nan 0.000 0.393 127 Q N 3.814 123.392 119.800 -0.369 0.000 2.456 127 Q HA 0.249 4.583 4.340 -0.010 0.000 0.234 127 Q C -0.757 175.017 176.000 -0.376 0.000 1.061 127 Q CA -0.376 55.269 55.803 -0.263 0.000 0.896 127 Q CB 0.786 29.423 28.738 -0.169 0.000 1.233 127 Q HN 0.440 nan 8.270 nan 0.000 0.506 128 W N 1.524 122.653 121.300 -0.284 0.000 2.129 128 W HA 0.512 5.168 4.660 -0.006 0.000 0.349 128 W C 0.277 176.308 176.519 -0.812 0.000 1.279 128 W CA -0.280 56.736 57.345 -0.547 0.000 1.306 128 W CB 0.777 29.840 29.460 -0.663 0.000 1.140 128 W HN 0.518 nan 8.180 nan 0.000 0.613 129 A N 0.720 123.209 122.820 -0.553 0.000 2.594 129 A HA 0.363 4.677 4.320 -0.010 0.000 0.296 129 A C 0.014 177.534 177.584 -0.106 0.000 1.061 129 A CA -0.763 51.046 52.037 -0.380 0.000 0.689 129 A CB 0.724 19.635 19.000 -0.149 0.000 1.280 129 A HN 0.725 nan 8.150 nan 0.000 0.406 130 L N 0.231 121.519 121.223 0.108 0.000 2.129 130 L HA -0.213 4.121 4.340 -0.010 0.000 0.212 130 L C 1.990 178.971 176.870 0.184 0.000 1.087 130 L CA 1.703 56.660 54.840 0.196 0.000 0.757 130 L CB -0.236 41.835 42.059 0.020 0.000 0.896 130 L HN 0.923 nan 8.230 nan 0.000 0.434 131 E N -0.212 120.025 120.200 0.061 0.000 2.333 131 E HA -0.187 4.156 4.350 -0.010 0.000 0.198 131 E C 1.532 178.113 176.600 -0.032 0.000 1.007 131 E CA 0.681 57.090 56.400 0.015 0.000 0.845 131 E CB -0.216 29.471 29.700 -0.021 0.000 0.766 131 E HN 0.380 nan 8.360 nan 0.000 0.507 132 D N -0.793 119.551 120.400 -0.094 0.000 2.348 132 D HA -0.034 4.600 4.640 -0.010 0.000 0.216 132 D C -0.263 175.714 176.300 -0.538 0.000 0.970 132 D CA 0.609 54.395 54.000 -0.356 0.000 0.889 132 D CB 0.171 40.653 40.800 -0.529 0.000 0.912 132 D HN 0.123 nan 8.370 nan 0.000 0.524 133 F N 0.326 120.295 119.950 0.032 0.000 2.561 133 F HA 0.326 4.848 4.527 -0.009 0.000 0.321 133 F C 0.682 176.481 175.800 -0.001 0.000 1.065 133 F CA -1.093 56.923 58.000 0.027 0.000 0.934 133 F CB 1.329 40.347 39.000 0.030 0.000 1.215 133 F HN -0.434 nan 8.300 nan 0.000 0.471 134 E N 2.779 123.091 120.200 0.187 0.000 2.035 134 E HA 0.340 4.684 4.350 -0.010 0.000 0.271 134 E C -0.634 176.017 176.600 0.084 0.000 0.953 134 E CA -0.184 56.270 56.400 0.089 0.000 0.777 134 E CB 1.182 30.912 29.700 0.051 0.000 1.104 134 E HN 0.487 nan 8.360 nan 0.000 0.408 135 I N 2.717 123.313 120.570 0.044 0.000 2.337 135 I HA 0.198 4.361 4.170 -0.010 0.000 0.291 135 I C 1.218 177.320 176.117 -0.025 0.000 1.046 135 I CA -0.197 61.097 61.300 -0.010 0.000 1.324 135 I CB 1.130 39.069 38.000 -0.100 0.000 1.409 135 I HN 0.386 nan 8.210 nan 0.000 0.494 136 G N 6.452 115.255 108.800 0.007 0.000 2.882 136 G HA2 0.323 4.277 3.960 -0.010 0.000 0.164 136 G HA3 0.323 4.277 3.960 -0.010 0.000 0.164 136 G C -0.019 174.928 174.900 0.078 0.000 1.429 136 G CA -0.725 44.386 45.100 0.018 0.000 1.059 136 G HN 0.694 nan 8.290 nan 0.000 0.581 137 R N 0.190 120.733 120.500 0.071 0.000 2.694 137 R HA 0.285 4.618 4.340 -0.010 0.000 0.268 137 R C -2.694 173.711 176.300 0.174 0.000 1.061 137 R CA -0.883 55.284 56.100 0.111 0.000 1.133 137 R CB 0.061 30.393 30.300 0.054 0.000 1.020 137 R HN 0.082 nan 8.270 nan 0.000 0.475 138 P HA 0.038 nan 4.420 nan 0.000 0.271 138 P C -0.182 177.098 177.300 -0.033 0.000 1.216 138 P CA -0.113 62.996 63.100 0.015 0.000 0.776 138 P CB 0.625 32.342 31.700 0.029 0.000 0.881 139 L N 1.064 122.226 121.223 -0.102 0.000 2.701 139 L HA 0.463 4.797 4.340 -0.010 0.000 0.238 139 L C 0.939 177.794 176.870 -0.025 0.000 1.106 139 L CA 0.194 55.024 54.840 -0.017 0.000 0.898 139 L CB 0.252 42.332 42.059 0.035 0.000 1.188 139 L HN 0.606 nan 8.230 nan 0.000 0.508 140 G N 0.032 108.777 108.800 -0.091 0.000 2.358 140 G HA2 0.223 4.176 3.960 -0.010 0.000 0.301 140 G HA3 0.223 4.176 3.960 -0.010 0.000 0.301 140 G C -1.882 172.962 174.900 -0.093 0.000 1.539 140 G CA -0.785 44.278 45.100 -0.061 0.000 0.893 140 G HN -0.278 nan 8.290 nan 0.000 0.636 141 K N -0.030 120.339 120.400 -0.053 0.000 2.207 141 K HA 0.845 5.159 4.320 -0.010 0.000 0.255 141 K C 0.407 176.987 176.600 -0.032 0.000 0.941 141 K CA -0.218 56.045 56.287 -0.040 0.000 0.825 141 K CB 2.026 34.511 32.500 -0.026 0.000 1.119 141 K HN 0.984 nan 8.250 nan 0.000 0.430 142 G N 0.316 109.102 108.800 -0.023 0.000 3.140 142 G HA2 0.237 4.190 3.960 -0.010 0.000 0.271 142 G HA3 0.237 4.190 3.960 -0.010 0.000 0.271 142 G C 0.392 175.228 174.900 -0.106 0.000 1.370 142 G CA -0.451 44.615 45.100 -0.057 0.000 1.014 142 G HN 0.504 nan 8.290 nan 0.000 0.541 143 K N -1.269 118.979 120.400 -0.253 0.000 2.097 143 K HA 0.038 4.352 4.320 -0.010 0.000 0.205 143 K C 1.312 177.691 176.600 -0.367 0.000 1.050 143 K CA 1.380 57.411 56.287 -0.426 0.000 0.938 143 K CB -0.184 31.857 32.500 -0.766 0.000 0.718 143 K HN 0.329 nan 8.250 nan 0.000 0.442 144 F N -0.438 119.534 119.950 0.037 0.000 2.721 144 F HA 0.358 4.879 4.527 -0.010 0.000 0.301 144 F C 1.022 176.938 175.800 0.193 0.000 1.096 144 F CA 0.171 58.216 58.000 0.076 0.000 1.308 144 F CB 1.145 40.153 39.000 0.013 0.000 1.086 144 F HN 0.143 nan 8.300 nan 0.000 0.587 145 G N -0.601 108.382 108.800 0.305 0.000 2.325 145 G HA2 0.268 4.222 3.960 -0.010 0.000 0.295 145 G HA3 0.268 4.222 3.960 -0.010 0.000 0.295 145 G C -1.787 173.219 174.900 0.177 0.000 1.274 145 G CA -0.957 44.353 45.100 0.351 0.000 0.857 145 G HN -0.104 nan 8.290 nan 0.000 0.499 146 N N -1.159 117.615 118.700 0.123 0.000 2.328 146 N HA 0.725 5.458 4.740 -0.010 0.000 0.299 146 N C -0.925 174.457 175.510 -0.212 0.000 1.179 146 N CA -0.461 52.541 53.050 -0.080 0.000 0.793 146 N CB 2.288 40.695 38.487 -0.133 0.000 1.366 146 N HN 0.437 nan 8.380 nan 0.000 0.493 147 V N 1.480 121.179 119.914 -0.358 0.000 2.555 147 V HA 0.506 4.620 4.120 -0.010 0.000 0.302 147 V C -1.178 174.628 176.094 -0.481 0.000 1.038 147 V CA -0.582 61.563 62.300 -0.259 0.000 0.887 147 V CB 0.891 32.666 31.823 -0.080 0.000 0.991 147 V HN 0.528 nan 8.190 nan 0.000 0.434 148 Y N 2.797 123.100 120.300 0.005 0.000 2.536 148 Y HA 0.637 5.181 4.550 -0.010 0.000 0.347 148 Y C -0.211 175.653 175.900 -0.061 0.000 1.000 148 Y CA -1.048 57.040 58.100 -0.019 0.000 1.051 148 Y CB 1.841 40.288 38.460 -0.021 0.000 1.259 148 Y HN 0.512 nan 8.280 nan 0.000 0.468 149 L N 2.537 123.789 121.223 0.048 0.000 2.380 149 L HA 0.746 5.080 4.340 -0.010 0.000 0.273 149 L C -0.364 176.473 176.870 -0.056 0.000 1.138 149 L CA 0.072 54.833 54.840 -0.133 0.000 0.832 149 L CB 0.039 41.957 42.059 -0.235 0.000 1.124 149 L HN 0.739 nan 8.230 nan 0.000 0.454 150 A N 5.609 128.381 122.820 -0.079 0.000 2.594 150 A HA 0.729 5.043 4.320 -0.010 0.000 0.295 150 A C -1.117 176.484 177.584 0.029 0.000 1.071 150 A CA -0.815 51.227 52.037 0.007 0.000 0.685 150 A CB 1.277 20.296 19.000 0.031 0.000 1.285 150 A HN 0.687 nan 8.150 nan 0.000 0.405 151 R N 1.233 121.788 120.500 0.093 0.000 2.445 151 R HA 0.366 4.700 4.340 -0.010 0.000 0.308 151 R C -1.019 175.384 176.300 0.171 0.000 0.961 151 R CA -0.440 55.706 56.100 0.077 0.000 0.862 151 R CB 1.237 31.555 30.300 0.029 0.000 1.144 151 R HN 0.762 nan 8.270 nan 0.000 0.447 152 E N 4.231 124.530 120.200 0.166 0.000 2.070 152 E HA 0.025 4.368 4.350 -0.010 0.000 0.282 152 E C 0.140 176.746 176.600 0.011 0.000 1.104 152 E CA 0.106 56.551 56.400 0.075 0.000 0.876 152 E CB 0.889 30.702 29.700 0.188 0.000 1.055 152 E HN 0.569 nan 8.360 nan 0.000 0.401 153 K N 2.697 123.060 120.400 -0.063 0.000 2.077 153 K HA -0.264 4.050 4.320 -0.010 0.000 0.213 153 K C 1.835 178.412 176.600 -0.038 0.000 1.051 153 K CA 1.468 57.727 56.287 -0.046 0.000 0.929 153 K CB 0.074 32.529 32.500 -0.076 0.000 0.715 153 K HN 0.497 nan 8.250 nan 0.000 0.451 154 Q N 0.366 120.129 119.800 -0.063 0.000 1.935 154 Q HA -0.178 4.155 4.340 -0.010 0.000 0.212 154 Q C 2.113 178.104 176.000 -0.014 0.000 1.008 154 Q CA 2.386 58.157 55.803 -0.053 0.000 0.868 154 Q CB -0.513 28.181 28.738 -0.074 0.000 0.946 154 Q HN 0.446 nan 8.270 nan 0.000 0.418 155 S N -0.161 115.551 115.700 0.021 0.000 2.597 155 S HA 0.116 4.579 4.470 -0.010 0.000 0.224 155 S C 0.153 174.813 174.600 0.100 0.000 0.955 155 S CA -0.264 57.964 58.200 0.045 0.000 0.933 155 S CB 0.322 63.539 63.200 0.028 0.000 0.788 155 S HN 0.160 nan 8.310 nan 0.000 0.488 156 K N 0.444 120.894 120.400 0.084 0.000 3.012 156 K HA -0.198 4.115 4.320 -0.010 0.000 0.259 156 K C -0.556 176.131 176.600 0.144 0.000 0.989 156 K CA 0.499 56.837 56.287 0.084 0.000 0.728 156 K CB -2.497 30.038 32.500 0.058 0.000 1.260 156 K HN 0.630 nan 8.250 nan 0.000 0.480 157 F N 1.551 121.504 119.950 0.004 0.000 2.411 157 F HA 0.352 4.872 4.527 -0.011 0.000 0.350 157 F C 0.612 176.431 175.800 0.032 0.000 1.114 157 F CA -1.612 56.391 58.000 0.004 0.000 1.135 157 F CB 0.597 39.572 39.000 -0.043 0.000 1.120 157 F HN -0.039 nan 8.300 nan 0.000 0.495 158 I N 7.825 127.987 120.570 -0.679 0.000 2.441 158 I HA 0.229 4.392 4.170 -0.010 0.000 0.287 158 I C -0.168 175.528 176.117 -0.703 0.000 1.049 158 I CA -0.174 60.816 61.300 -0.518 0.000 1.381 158 I CB 0.385 38.209 38.000 -0.293 0.000 1.409 158 I HN 0.631 nan 8.210 nan 0.000 0.523 159 L N 4.123 125.176 121.223 -0.282 0.000 2.669 159 L HA 0.983 5.317 4.340 -0.010 0.000 0.255 159 L C -0.745 176.148 176.870 0.038 0.000 1.123 159 L CA -0.985 53.837 54.840 -0.030 0.000 0.941 159 L CB 1.395 43.523 42.059 0.114 0.000 1.552 159 L HN 0.446 nan 8.230 nan 0.000 0.394 160 A N 0.722 123.634 122.820 0.153 0.000 2.331 160 A HA 0.807 5.121 4.320 -0.010 0.000 0.320 160 A C -1.318 176.303 177.584 0.062 0.000 1.138 160 A CA -0.367 51.735 52.037 0.108 0.000 0.790 160 A CB 1.122 20.239 19.000 0.196 0.000 1.206 160 A HN 0.800 nan 8.150 nan 0.000 0.470 161 L N 2.144 123.374 121.223 0.012 0.000 2.265 161 L HA 0.485 4.819 4.340 -0.010 0.000 0.289 161 L C 0.083 176.982 176.870 0.048 0.000 1.033 161 L CA -0.063 54.749 54.840 -0.047 0.000 0.814 161 L CB 0.979 42.944 42.059 -0.157 0.000 1.203 161 L HN 0.662 nan 8.230 nan 0.000 0.423 162 K N 4.287 124.701 120.400 0.024 0.000 2.240 162 K HA 0.527 4.840 4.320 -0.010 0.000 0.271 162 K C -1.422 175.165 176.600 -0.022 0.000 1.018 162 K CA -0.625 55.667 56.287 0.009 0.000 0.874 162 K CB 1.089 33.586 32.500 -0.005 0.000 1.098 162 K HN 0.481 nan 8.250 nan 0.000 0.458 163 V N 6.863 126.767 119.914 -0.017 0.000 2.333 163 V HA 0.295 4.409 4.120 -0.010 0.000 0.274 163 V C -0.197 175.682 176.094 -0.358 0.000 1.028 163 V CA -0.722 61.473 62.300 -0.176 0.000 0.851 163 V CB 0.755 32.566 31.823 -0.020 0.000 1.000 163 V HN 0.683 nan 8.190 nan 0.000 0.456 164 L N 5.165 126.107 121.223 -0.469 0.000 2.317 164 L HA 0.592 4.925 4.340 -0.010 0.000 0.281 164 L C -0.739 175.838 176.870 -0.489 0.000 1.024 164 L CA -0.425 54.215 54.840 -0.333 0.000 0.810 164 L CB 1.607 43.531 42.059 -0.226 0.000 1.240 164 L HN 0.436 nan 8.230 nan 0.000 0.427 165 F N 2.306 122.219 119.950 -0.061 0.000 2.404 165 F HA 0.279 4.800 4.527 -0.010 0.000 0.358 165 F C 1.412 177.171 175.800 -0.069 0.000 1.120 165 F CA -0.523 57.442 58.000 -0.058 0.000 1.144 165 F CB 0.803 39.802 39.000 -0.002 0.000 1.133 165 F HN 0.436 nan 8.300 nan 0.000 0.495 166 K N 2.287 122.691 120.400 0.007 0.000 2.089 166 K HA -0.278 4.035 4.320 -0.010 0.000 0.210 166 K C 2.197 178.806 176.600 0.015 0.000 1.048 166 K CA 1.633 57.900 56.287 -0.032 0.000 0.926 166 K CB -0.198 32.276 32.500 -0.043 0.000 0.714 166 K HN 0.789 nan 8.250 nan 0.000 0.448 167 A N 1.498 124.364 122.820 0.078 0.000 1.859 167 A HA -0.262 4.052 4.320 -0.010 0.000 0.217 167 A C 2.128 179.755 177.584 0.072 0.000 1.198 167 A CA 1.646 53.722 52.037 0.066 0.000 0.629 167 A CB -0.532 18.512 19.000 0.075 0.000 0.830 167 A HN 0.242 nan 8.150 nan 0.000 0.446 168 Q N -0.147 119.735 119.800 0.136 0.000 2.096 168 Q HA -0.141 4.193 4.340 -0.010 0.000 0.204 168 Q C 2.229 178.313 176.000 0.141 0.000 0.982 168 Q CA 1.477 57.409 55.803 0.215 0.000 0.850 168 Q CB -0.699 28.269 28.738 0.383 0.000 0.901 168 Q HN 0.744 nan 8.270 nan 0.000 0.422 169 L N 0.504 121.684 121.223 -0.071 0.000 2.017 169 L HA -0.199 4.135 4.340 -0.010 0.000 0.208 169 L C 2.349 179.110 176.870 -0.181 0.000 1.073 169 L CA 1.331 55.958 54.840 -0.354 0.000 0.745 169 L CB -0.440 41.413 42.059 -0.343 0.000 0.894 169 L HN 0.267 nan 8.230 nan 0.000 0.432 170 E N 0.234 120.385 120.200 -0.082 0.000 2.072 170 E HA -0.272 4.071 4.350 -0.010 0.000 0.191 170 E C 2.089 178.680 176.600 -0.014 0.000 0.985 170 E CA 1.113 57.487 56.400 -0.045 0.000 0.801 170 E CB -0.047 29.639 29.700 -0.023 0.000 0.750 170 E HN 0.269 nan 8.360 nan 0.000 0.452 171 K N 0.804 121.214 120.400 0.016 0.000 2.218 171 K HA -0.155 4.159 4.320 -0.010 0.000 0.205 171 K C 1.394 178.023 176.600 0.049 0.000 1.046 171 K CA 1.466 57.776 56.287 0.039 0.000 0.933 171 K CB 0.027 32.566 32.500 0.065 0.000 0.728 171 K HN 0.105 nan 8.250 nan 0.000 0.454 172 A N -0.518 122.334 122.820 0.054 0.000 2.470 172 A HA 0.361 4.674 4.320 -0.010 0.000 0.251 172 A C 0.929 178.514 177.584 0.002 0.000 1.245 172 A CA 0.223 52.299 52.037 0.066 0.000 0.932 172 A CB -0.023 19.093 19.000 0.194 0.000 1.037 172 A HN 0.392 nan 8.150 nan 0.000 0.522 173 G N -0.057 108.727 108.800 -0.027 0.000 2.356 173 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.296 173 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.296 173 G C 0.761 175.627 174.900 -0.057 0.000 1.022 173 G CA 1.051 46.129 45.100 -0.037 0.000 0.961 173 G HN 1.593 nan 8.290 nan 0.000 0.510 174 V N -3.632 116.211 119.914 -0.119 0.000 3.477 174 V HA 0.426 4.540 4.120 -0.010 0.000 0.297 174 V C 1.772 177.765 176.094 -0.169 0.000 1.433 174 V CA 1.350 63.560 62.300 -0.150 0.000 1.052 174 V CB 0.498 32.173 31.823 -0.246 0.000 0.895 174 V HN 0.438 nan 8.190 nan 0.000 0.438 175 E N 0.779 120.885 120.200 -0.158 0.000 2.097 175 E HA -0.344 4.000 4.350 -0.010 0.000 0.196 175 E C 2.190 178.725 176.600 -0.107 0.000 1.000 175 E CA 1.906 58.213 56.400 -0.156 0.000 0.804 175 E CB -0.289 29.336 29.700 -0.125 0.000 0.740 175 E HN 0.787 nan 8.360 nan 0.000 0.454 176 H N 0.425 119.427 119.070 -0.112 0.000 2.395 176 H HA -0.077 4.473 4.556 -0.010 0.000 0.299 176 H C 2.069 177.347 175.328 -0.084 0.000 1.070 176 H CA 1.760 57.757 56.048 -0.086 0.000 1.356 176 H CB 0.142 29.866 29.762 -0.063 0.000 1.401 176 H HN 0.331 nan 8.280 nan 0.000 0.524 177 Q N 0.025 119.870 119.800 0.075 0.000 2.020 177 Q HA -0.145 4.189 4.340 -0.010 0.000 0.202 177 Q C 2.479 178.452 176.000 -0.045 0.000 0.982 177 Q CA 1.584 57.403 55.803 0.026 0.000 0.838 177 Q CB -0.082 28.646 28.738 -0.017 0.000 0.899 177 Q HN 0.349 nan 8.270 nan 0.000 0.423 178 L N 1.205 122.357 121.223 -0.118 0.000 2.013 178 L HA -0.226 4.107 4.340 -0.010 0.000 0.212 178 L C 2.434 179.195 176.870 -0.181 0.000 1.073 178 L CA 1.793 56.529 54.840 -0.174 0.000 0.753 178 L CB -0.717 41.190 42.059 -0.253 0.000 0.890 178 L HN 0.180 nan 8.230 nan 0.000 0.432 179 R N 0.126 120.513 120.500 -0.190 0.000 2.112 179 R HA -0.237 4.097 4.340 -0.010 0.000 0.242 179 R C 2.540 178.746 176.300 -0.157 0.000 1.137 179 R CA 2.218 58.197 56.100 -0.201 0.000 0.944 179 R CB -0.752 29.383 30.300 -0.275 0.000 0.857 179 R HN 0.496 nan 8.270 nan 0.000 0.435 180 R N 0.351 120.789 120.500 -0.103 0.000 2.090 180 R HA -0.072 4.261 4.340 -0.010 0.000 0.228 180 R C 2.058 178.349 176.300 -0.016 0.000 1.110 180 R CA 1.534 57.610 56.100 -0.040 0.000 0.973 180 R CB -0.025 30.291 30.300 0.027 0.000 0.869 180 R HN 0.325 nan 8.270 nan 0.000 0.440 181 E N -0.314 119.891 120.200 0.008 0.000 2.047 181 E HA -0.150 4.194 4.350 -0.010 0.000 0.191 181 E C 1.939 178.614 176.600 0.124 0.000 0.987 181 E CA 1.462 57.934 56.400 0.121 0.000 0.799 181 E CB 0.078 29.878 29.700 0.166 0.000 0.752 181 E HN 0.113 nan 8.360 nan 0.000 0.449 182 V N 1.404 121.290 119.914 -0.048 0.000 2.392 182 V HA -0.269 3.845 4.120 -0.010 0.000 0.249 182 V C 2.316 178.260 176.094 -0.250 0.000 1.059 182 V CA 1.990 64.176 62.300 -0.189 0.000 1.051 182 V CB -0.445 31.044 31.823 -0.557 0.000 0.658 182 V HN 0.237 nan 8.190 nan 0.000 0.455 183 E N 0.700 120.771 120.200 -0.214 0.000 2.038 183 E HA -0.211 4.133 4.350 -0.010 0.000 0.195 183 E C 1.947 178.372 176.600 -0.291 0.000 1.000 183 E CA 1.859 58.143 56.400 -0.193 0.000 0.803 183 E CB -0.399 29.241 29.700 -0.099 0.000 0.750 183 E HN 0.591 nan 8.360 nan 0.000 0.448 184 I N 0.390 120.863 120.570 -0.161 0.000 2.142 184 I HA -0.281 3.883 4.170 -0.010 0.000 0.240 184 I C 2.741 178.721 176.117 -0.227 0.000 1.078 184 I CA 1.380 62.583 61.300 -0.163 0.000 1.343 184 I CB -0.408 37.586 38.000 -0.010 0.000 1.046 184 I HN 0.230 nan 8.210 nan 0.000 0.405 185 Q N 0.525 120.236 119.800 -0.148 0.000 2.181 185 Q HA -0.202 4.132 4.340 -0.010 0.000 0.205 185 Q C 2.306 178.247 176.000 -0.099 0.000 0.980 185 Q CA 1.968 57.659 55.803 -0.187 0.000 0.862 185 Q CB -0.112 28.639 28.738 0.022 0.000 0.905 185 Q HN 0.627 nan 8.270 nan 0.000 0.429 186 S N -1.353 114.292 115.700 -0.092 0.000 2.537 186 S HA -0.143 4.320 4.470 -0.010 0.000 0.240 186 S C 0.905 175.607 174.600 0.171 0.000 0.981 186 S CA 0.961 59.186 58.200 0.042 0.000 0.948 186 S CB -0.362 62.894 63.200 0.094 0.000 0.759 186 S HN 0.529 nan 8.310 nan 0.000 0.531 187 H N -0.398 118.684 119.070 0.020 0.000 2.755 187 H HA 0.443 4.993 4.556 -0.011 0.000 0.273 187 H C -0.308 175.025 175.328 0.009 0.000 1.055 187 H CA -0.604 55.457 56.048 0.022 0.000 1.191 187 H CB 0.437 30.203 29.762 0.008 0.000 1.536 187 H HN 0.284 nan 8.280 nan 0.000 0.529 188 L N 1.692 122.950 121.223 0.059 0.000 2.275 188 L HA 0.421 4.755 4.340 -0.010 0.000 0.288 188 L C -0.156 176.779 176.870 0.109 0.000 1.046 188 L CA -0.518 54.362 54.840 0.066 0.000 0.805 188 L CB 1.502 43.422 42.059 -0.231 0.000 1.193 188 L HN 0.021 nan 8.230 nan 0.000 0.426 189 R N 2.910 123.521 120.500 0.185 0.000 2.422 189 R HA 0.458 4.792 4.340 -0.010 0.000 0.307 189 R C -1.301 174.859 176.300 -0.233 0.000 1.004 189 R CA -0.387 55.708 56.100 -0.008 0.000 0.882 189 R CB 0.515 30.815 30.300 0.000 0.000 1.164 189 R HN 0.541 nan 8.270 nan 0.000 0.489 190 H N 4.825 123.737 119.070 -0.262 0.000 3.129 190 H HA 0.182 4.731 4.556 -0.011 0.000 0.342 190 H C -2.265 172.978 175.328 -0.142 0.000 1.092 190 H CA -1.666 54.186 56.048 -0.327 0.000 1.310 190 H CB 2.505 32.029 29.762 -0.396 0.000 1.932 190 H HN 0.368 nan 8.280 nan 0.000 0.507 191 P HA -0.122 nan 4.420 nan 0.000 0.220 191 P C -0.003 177.339 177.300 0.070 0.000 1.144 191 P CA 1.234 64.253 63.100 -0.135 0.000 0.800 191 P CB 0.384 31.945 31.700 -0.232 0.000 0.772 192 N N -0.918 117.996 118.700 0.356 0.000 2.234 192 N HA 0.247 4.981 4.740 -0.010 0.000 0.227 192 N C -0.013 175.602 175.510 0.175 0.000 1.151 192 N CA -0.091 53.103 53.050 0.240 0.000 0.865 192 N CB 0.282 38.912 38.487 0.239 0.000 1.066 192 N HN 0.171 nan 8.380 nan 0.000 0.515 193 I N 1.100 121.775 120.570 0.176 0.000 2.418 193 I HA 0.216 4.380 4.170 -0.010 0.000 0.287 193 I C -0.582 175.566 176.117 0.052 0.000 1.008 193 I CA -1.178 60.201 61.300 0.131 0.000 1.104 193 I CB 1.719 39.793 38.000 0.123 0.000 1.264 193 I HN -0.055 nan 8.210 nan 0.000 0.438 194 L N 6.611 127.847 121.223 0.020 0.000 2.601 194 L HA 0.037 4.370 4.340 -0.010 0.000 0.277 194 L C 0.539 177.369 176.870 -0.066 0.000 1.219 194 L CA 0.438 55.270 54.840 -0.015 0.000 0.915 194 L CB 0.052 42.106 42.059 -0.009 0.000 1.160 194 L HN 0.524 nan 8.230 nan 0.000 0.494 195 R N 4.166 124.601 120.500 -0.108 0.000 2.491 195 R HA 0.396 4.729 4.340 -0.010 0.000 0.283 195 R C -1.203 174.917 176.300 -0.300 0.000 1.072 195 R CA -0.186 55.765 56.100 -0.249 0.000 1.048 195 R CB 0.466 30.514 30.300 -0.420 0.000 0.983 195 R HN 0.607 nan 8.270 nan 0.000 0.450 196 L N 6.114 127.224 121.223 -0.190 0.000 2.277 196 L HA 0.303 4.637 4.340 -0.010 0.000 0.284 196 L C -0.685 176.176 176.870 -0.016 0.000 1.028 196 L CA -0.049 54.781 54.840 -0.017 0.000 0.835 196 L CB 0.841 42.989 42.059 0.147 0.000 1.215 196 L HN 0.763 nan 8.230 nan 0.000 0.425 197 Y N 3.896 124.314 120.300 0.195 0.000 2.395 197 Y HA 0.467 5.011 4.550 -0.010 0.000 0.293 197 Y C 1.548 177.580 175.900 0.219 0.000 1.123 197 Y CA 0.376 58.592 58.100 0.193 0.000 1.227 197 Y CB -0.058 38.506 38.460 0.173 0.000 1.012 197 Y HN 0.679 nan 8.280 nan 0.000 0.552 198 G N -1.635 107.358 108.800 0.322 0.000 2.315 198 G HA2 0.416 4.370 3.960 -0.010 0.000 0.294 198 G HA3 0.416 4.370 3.960 -0.010 0.000 0.294 198 G C -2.158 172.967 174.900 0.375 0.000 1.300 198 G CA -0.442 44.866 45.100 0.348 0.000 0.843 198 G HN 0.089 nan 8.290 nan 0.000 0.527 199 Y N -1.858 118.554 120.300 0.187 0.000 2.662 199 Y HA 0.827 5.372 4.550 -0.009 0.000 0.334 199 Y C -1.060 175.148 175.900 0.514 0.000 1.185 199 Y CA -2.116 56.133 58.100 0.249 0.000 1.074 199 Y CB 0.680 39.214 38.460 0.124 0.000 1.330 199 Y HN 1.586 nan 8.280 nan 0.000 0.458 200 F N -1.103 118.991 119.950 0.239 0.000 3.016 200 F HA 0.889 5.411 4.527 -0.008 0.000 0.324 200 F C -1.216 174.798 175.800 0.357 0.000 1.196 200 F CA -0.875 57.264 58.000 0.232 0.000 0.929 200 F CB 1.467 40.597 39.000 0.217 0.000 1.440 200 F HN 1.012 nan 8.300 nan 0.000 0.505 201 H N -1.348 117.880 119.070 0.262 0.000 2.948 201 H HA 0.683 5.234 4.556 -0.010 0.000 0.315 201 H C -2.253 173.199 175.328 0.207 0.000 1.360 201 H CA -0.552 55.538 56.048 0.070 0.000 1.125 201 H CB 1.755 31.518 29.762 0.001 0.000 1.844 201 H HN 0.786 nan 8.280 nan 0.000 0.529 202 D N -0.671 119.832 120.400 0.171 0.000 2.867 202 D HA 0.473 5.106 4.640 -0.010 0.000 0.308 202 D C 1.255 177.660 176.300 0.176 0.000 1.202 202 D CA -0.109 53.986 54.000 0.158 0.000 1.035 202 D CB 0.525 41.451 40.800 0.211 0.000 1.427 202 D HN 0.592 nan 8.370 nan 0.000 0.570 203 A N -0.567 122.330 122.820 0.128 0.000 1.884 203 A HA -0.115 4.199 4.320 -0.010 0.000 0.219 203 A C 1.862 179.486 177.584 0.066 0.000 1.197 203 A CA 3.501 55.599 52.037 0.100 0.000 0.637 203 A CB -1.465 17.584 19.000 0.081 0.000 0.827 203 A HN 0.856 nan 8.150 nan 0.000 0.450 204 T N -4.746 109.836 114.554 0.046 0.000 3.044 204 T HA 0.529 4.873 4.350 -0.010 0.000 0.260 204 T C 0.454 175.114 174.700 -0.068 0.000 1.019 204 T CA -0.306 61.807 62.100 0.022 0.000 0.921 204 T CB 0.184 69.096 68.868 0.072 0.000 1.053 204 T HN 0.302 nan 8.240 nan 0.000 0.533 205 R N 0.102 120.495 120.500 -0.179 0.000 2.808 205 R HA 0.781 5.115 4.340 -0.010 0.000 0.272 205 R C -1.672 174.292 176.300 -0.559 0.000 0.995 205 R CA -0.666 55.145 56.100 -0.481 0.000 0.917 205 R CB 2.398 32.196 30.300 -0.836 0.000 1.217 205 R HN 0.078 nan 8.270 nan 0.000 0.471 206 V N 2.281 121.795 119.914 -0.667 0.000 2.495 206 V HA 0.477 4.591 4.120 -0.010 0.000 0.298 206 V C -1.280 174.366 176.094 -0.746 0.000 1.031 206 V CA -0.812 61.184 62.300 -0.507 0.000 0.871 206 V CB 1.325 32.968 31.823 -0.301 0.000 0.988 206 V HN 0.573 nan 8.190 nan 0.000 0.432 207 Y N 4.540 124.581 120.300 -0.432 0.000 2.335 207 Y HA 0.678 5.222 4.550 -0.010 0.000 0.338 207 Y C -0.088 175.629 175.900 -0.305 0.000 0.977 207 Y CA -0.844 56.925 58.100 -0.551 0.000 1.114 207 Y CB 1.653 39.362 38.460 -1.251 0.000 1.182 207 Y HN 0.418 nan 8.280 nan 0.000 0.463 208 L N 5.178 126.371 121.223 -0.051 0.000 2.313 208 L HA 0.531 4.865 4.340 -0.010 0.000 0.283 208 L C -0.647 176.249 176.870 0.043 0.000 1.013 208 L CA -0.638 54.215 54.840 0.022 0.000 0.816 208 L CB 1.487 43.512 42.059 -0.055 0.000 1.236 208 L HN 0.571 nan 8.230 nan 0.000 0.419 209 I N 5.110 125.731 120.570 0.084 0.000 2.282 209 I HA 0.277 4.441 4.170 -0.010 0.000 0.290 209 I C -0.155 176.104 176.117 0.236 0.000 1.090 209 I CA -0.029 61.314 61.300 0.071 0.000 1.231 209 I CB 0.326 38.288 38.000 -0.064 0.000 1.434 209 I HN 0.385 nan 8.210 nan 0.000 0.487 210 L N 4.818 126.182 121.223 0.234 0.000 2.332 210 L HA 0.470 4.804 4.340 -0.010 0.000 0.269 210 L C 0.550 177.630 176.870 0.350 0.000 1.016 210 L CA -0.850 54.134 54.840 0.241 0.000 0.809 210 L CB 1.317 43.503 42.059 0.211 0.000 1.280 210 L HN 0.516 nan 8.230 nan 0.000 0.447 211 E N 0.526 120.854 120.200 0.215 0.000 2.392 211 E HA -0.021 4.323 4.350 -0.010 0.000 0.264 211 E C -1.597 175.182 176.600 0.297 0.000 1.024 211 E CA -0.315 56.288 56.400 0.339 0.000 0.903 211 E CB 0.745 30.522 29.700 0.129 0.000 0.963 211 E HN 0.380 nan 8.360 nan 0.000 0.432 212 Y N 2.950 123.343 120.300 0.156 0.000 2.341 212 Y HA 0.455 4.999 4.550 -0.010 0.000 0.340 212 Y C -0.916 175.022 175.900 0.064 0.000 0.997 212 Y CA -1.149 56.994 58.100 0.072 0.000 1.149 212 Y CB 1.047 39.511 38.460 0.006 0.000 1.171 212 Y HN 0.452 nan 8.280 nan 0.000 0.494 213 A N 9.721 132.270 122.820 -0.452 0.000 2.341 213 A HA 0.416 4.730 4.320 -0.010 0.000 0.326 213 A C -1.915 175.213 177.584 -0.761 0.000 1.402 213 A CA -1.576 50.190 52.037 -0.452 0.000 0.957 213 A CB 0.152 19.051 19.000 -0.168 0.000 1.151 213 A HN 0.718 nan 8.150 nan 0.000 0.533 214 P HA -0.101 nan 4.420 nan 0.000 0.225 214 P C 0.693 177.880 177.300 -0.188 0.000 1.148 214 P CA 0.904 63.661 63.100 -0.572 0.000 0.779 214 P CB 0.246 31.763 31.700 -0.305 0.000 0.780 215 L N -1.630 119.500 121.223 -0.154 0.000 2.667 215 L HA 0.323 4.657 4.340 -0.010 0.000 0.232 215 L C 1.315 178.165 176.870 -0.033 0.000 1.138 215 L CA 0.149 54.950 54.840 -0.065 0.000 0.921 215 L CB -0.565 41.462 42.059 -0.053 0.000 1.180 215 L HN 0.090 nan 8.230 nan 0.000 0.487 216 G N 0.849 109.628 108.800 -0.035 0.000 2.642 216 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.231 216 G HA3 -0.270 3.684 3.960 -0.010 0.000 0.231 216 G C 0.022 174.931 174.900 0.014 0.000 1.338 216 G CA -0.227 44.878 45.100 0.009 0.000 0.883 216 G HN 0.269 nan 8.290 nan 0.000 0.570 217 T N -2.229 112.355 114.554 0.051 0.000 2.922 217 T HA 0.579 4.923 4.350 -0.010 0.000 0.285 217 T C 1.576 176.329 174.700 0.087 0.000 1.005 217 T CA 0.271 62.415 62.100 0.073 0.000 1.061 217 T CB 1.716 70.660 68.868 0.127 0.000 1.007 217 T HN 1.341 nan 8.240 nan 0.000 0.502 218 V N 1.719 121.679 119.914 0.078 0.000 2.490 218 V HA -0.115 3.999 4.120 -0.010 0.000 0.250 218 V C 2.053 178.288 176.094 0.235 0.000 1.061 218 V CA 1.650 64.012 62.300 0.102 0.000 1.064 218 V CB -1.380 30.465 31.823 0.036 0.000 0.670 218 V HN 0.934 nan 8.190 nan 0.000 0.461 219 Y N 1.273 121.646 120.300 0.121 0.000 2.145 219 Y HA -0.200 4.344 4.550 -0.010 0.000 0.286 219 Y C 2.738 178.692 175.900 0.090 0.000 1.145 219 Y CA 1.653 59.818 58.100 0.109 0.000 1.148 219 Y CB -0.179 38.326 38.460 0.074 0.000 0.981 219 Y HN 0.042 nan 8.280 nan 0.000 0.507 220 R N 0.613 121.156 120.500 0.071 0.000 2.073 220 R HA -0.208 4.126 4.340 -0.010 0.000 0.234 220 R C 2.274 178.561 176.300 -0.022 0.000 1.134 220 R CA 1.753 57.848 56.100 -0.009 0.000 0.952 220 R CB -1.012 29.328 30.300 0.067 0.000 0.850 220 R HN 0.611 nan 8.270 nan 0.000 0.433 221 E N 0.577 120.818 120.200 0.069 0.000 2.085 221 E HA -0.207 4.136 4.350 -0.010 0.000 0.194 221 E C 1.939 178.658 176.600 0.198 0.000 0.994 221 E CA 1.179 57.665 56.400 0.145 0.000 0.801 221 E CB -0.130 29.689 29.700 0.197 0.000 0.743 221 E HN 0.104 nan 8.360 nan 0.000 0.453 222 L N 1.053 122.349 121.223 0.121 0.000 2.083 222 L HA -0.202 4.132 4.340 -0.010 0.000 0.209 222 L C 2.229 178.963 176.870 -0.226 0.000 1.083 222 L CA 1.686 56.395 54.840 -0.219 0.000 0.752 222 L CB -0.383 41.441 42.059 -0.392 0.000 0.899 222 L HN 0.143 nan 8.230 nan 0.000 0.433 223 Q N -0.047 119.585 119.800 -0.280 0.000 2.124 223 Q HA -0.245 4.089 4.340 -0.010 0.000 0.202 223 Q C 2.255 178.189 176.000 -0.109 0.000 0.977 223 Q CA 1.703 57.361 55.803 -0.242 0.000 0.850 223 Q CB -0.406 28.155 28.738 -0.295 0.000 0.901 223 Q HN 0.605 nan 8.270 nan 0.000 0.429 224 K N 0.528 120.894 120.400 -0.058 0.000 2.057 224 K HA -0.053 4.261 4.320 -0.010 0.000 0.206 224 K C 1.820 178.421 176.600 0.002 0.000 1.050 224 K CA 0.816 57.095 56.287 -0.013 0.000 0.935 224 K CB 0.056 32.565 32.500 0.015 0.000 0.715 224 K HN 0.152 nan 8.250 nan 0.000 0.439 225 L N 0.138 121.381 121.223 0.033 0.000 2.567 225 L HA 0.078 4.412 4.340 -0.010 0.000 0.225 225 L C 1.075 177.940 176.870 -0.010 0.000 1.119 225 L CA 0.076 54.946 54.840 0.050 0.000 0.871 225 L CB 0.255 42.420 42.059 0.176 0.000 1.036 225 L HN 0.237 nan 8.230 nan 0.000 0.459 226 S N -0.142 115.519 115.700 -0.065 0.000 1.619 226 S HA -0.256 4.208 4.470 -0.010 0.000 0.235 226 S C 0.308 174.824 174.600 -0.141 0.000 0.805 226 S CA 2.264 60.409 58.200 -0.092 0.000 1.403 226 S CB -0.539 62.623 63.200 -0.064 0.000 1.782 226 S HN 0.701 nan 8.310 nan 0.000 0.524 227 K N -0.322 120.000 120.400 -0.131 0.000 2.575 227 K HA 0.667 4.981 4.320 -0.010 0.000 0.279 227 K C -1.404 175.193 176.600 -0.005 0.000 0.969 227 K CA -0.986 55.197 56.287 -0.173 0.000 0.868 227 K CB 0.816 33.267 32.500 -0.083 0.000 1.457 227 K HN 0.064 nan 8.250 nan 0.000 0.426 228 F N 1.403 121.373 119.950 0.035 0.000 2.403 228 F HA 0.268 4.789 4.527 -0.010 0.000 0.326 228 F C 0.699 176.505 175.800 0.011 0.000 1.081 228 F CA -0.929 57.065 58.000 -0.011 0.000 1.041 228 F CB 0.732 39.701 39.000 -0.053 0.000 1.234 228 F HN 0.741 nan 8.300 nan 0.000 0.503 229 D N -0.553 119.952 120.400 0.174 0.000 0.000 229 D HA 0.136 4.770 4.640 -0.010 0.000 0.000 229 D C 0.624 176.998 176.300 0.123 0.000 0.000 229 D CA -0.321 53.739 54.000 0.100 0.000 0.000 229 D CB 0.377 41.188 40.800 0.017 0.000 0.000 229 D HN 0.590 nan 8.370 nan 0.000 0.000 230 E N -1.068 119.202 120.200 0.117 0.000 2.110 230 E HA -0.252 4.092 4.350 -0.010 0.000 0.193 230 E C 1.776 178.299 176.600 -0.130 0.000 0.988 230 E CA 0.889 57.360 56.400 0.118 0.000 0.804 230 E CB -0.064 29.719 29.700 0.138 0.000 0.745 230 E HN 0.610 nan 8.360 nan 0.000 0.458 231 Q N 1.219 120.926 119.800 -0.156 0.000 2.050 231 Q HA -0.196 4.138 4.340 -0.010 0.000 0.202 231 Q C 2.322 178.157 176.000 -0.274 0.000 0.980 231 Q CA 1.298 56.966 55.803 -0.226 0.000 0.840 231 Q CB 0.021 28.647 28.738 -0.186 0.000 0.898 231 Q HN 0.069 nan 8.270 nan 0.000 0.424 232 R N -0.572 119.744 120.500 -0.306 0.000 2.070 232 R HA -0.125 4.209 4.340 -0.010 0.000 0.233 232 R C 2.127 178.086 176.300 -0.567 0.000 1.137 232 R CA 2.008 57.757 56.100 -0.585 0.000 0.945 232 R CB -0.382 29.498 30.300 -0.700 0.000 0.845 232 R HN 0.288 nan 8.270 nan 0.000 0.430 233 T N 0.813 115.279 114.554 -0.147 0.000 2.622 233 T HA -0.186 4.158 4.350 -0.010 0.000 0.266 233 T C 1.857 176.678 174.700 0.201 0.000 1.047 233 T CA 1.678 63.908 62.100 0.217 0.000 1.159 233 T CB -0.467 68.706 68.868 0.507 0.000 0.863 233 T HN 0.491 nan 8.240 nan 0.000 0.422 234 A N 1.192 124.002 122.820 -0.017 0.000 1.940 234 A HA -0.150 4.164 4.320 -0.010 0.000 0.219 234 A C 2.542 180.097 177.584 -0.049 0.000 1.176 234 A CA 2.176 54.132 52.037 -0.135 0.000 0.631 234 A CB -1.211 17.438 19.000 -0.585 0.000 0.814 234 A HN 0.527 nan 8.150 nan 0.000 0.446 235 T N -1.244 113.234 114.554 -0.125 0.000 2.737 235 T HA -0.102 4.242 4.350 -0.010 0.000 0.265 235 T C 1.784 176.529 174.700 0.075 0.000 1.038 235 T CA 1.448 63.494 62.100 -0.090 0.000 1.144 235 T CB -0.408 68.332 68.868 -0.213 0.000 0.866 235 T HN 0.476 nan 8.240 nan 0.000 0.434 236 Y N 1.452 121.753 120.300 0.001 0.000 2.128 236 Y HA -0.046 4.497 4.550 -0.010 0.000 0.284 236 Y C 2.469 178.466 175.900 0.161 0.000 1.154 236 Y CA -0.312 57.823 58.100 0.058 0.000 1.149 236 Y CB -0.910 37.560 38.460 0.016 0.000 0.976 236 Y HN 0.147 nan 8.280 nan 0.000 0.505 237 I N -0.626 120.179 120.570 0.392 0.000 2.264 237 I HA -0.276 3.888 4.170 -0.010 0.000 0.248 237 I C 2.165 178.391 176.117 0.181 0.000 1.111 237 I CA 1.630 63.102 61.300 0.286 0.000 1.382 237 I CB -1.705 36.468 38.000 0.289 0.000 1.060 237 I HN 0.189 nan 8.210 nan 0.000 0.418 238 T N 0.496 115.140 114.554 0.150 0.000 2.746 238 T HA -0.166 4.177 4.350 -0.010 0.000 0.267 238 T C 1.833 176.600 174.700 0.111 0.000 1.039 238 T CA 1.336 63.500 62.100 0.106 0.000 1.142 238 T CB -0.118 68.790 68.868 0.066 0.000 0.866 238 T HN 0.389 nan 8.240 nan 0.000 0.444 239 E N 0.592 120.873 120.200 0.135 0.000 2.051 239 E HA -0.036 4.308 4.350 -0.010 0.000 0.192 239 E C 2.217 178.884 176.600 0.113 0.000 0.991 239 E CA 0.809 57.294 56.400 0.141 0.000 0.799 239 E CB -0.239 29.555 29.700 0.156 0.000 0.748 239 E HN 0.376 nan 8.360 nan 0.000 0.449 240 L N 0.485 121.770 121.223 0.102 0.000 2.012 240 L HA -0.224 4.110 4.340 -0.010 0.000 0.210 240 L C 2.576 179.451 176.870 0.009 0.000 1.073 240 L CA 1.161 56.028 54.840 0.046 0.000 0.748 240 L CB -0.487 41.608 42.059 0.059 0.000 0.891 240 L HN 0.176 nan 8.230 nan 0.000 0.431 241 A N 0.101 122.943 122.820 0.037 0.000 1.908 241 A HA -0.259 4.054 4.320 -0.010 0.000 0.218 241 A C 1.996 179.581 177.584 0.002 0.000 1.181 241 A CA 2.293 54.340 52.037 0.016 0.000 0.627 241 A CB -0.889 18.142 19.000 0.052 0.000 0.818 241 A HN 0.560 nan 8.150 nan 0.000 0.445 242 N N -0.216 118.508 118.700 0.040 0.000 2.188 242 N HA -0.036 4.698 4.740 -0.010 0.000 0.184 242 N C 1.979 177.440 175.510 -0.081 0.000 1.018 242 N CA 0.878 53.971 53.050 0.071 0.000 0.858 242 N CB -0.216 38.382 38.487 0.184 0.000 0.989 242 N HN 0.511 nan 8.380 nan 0.000 0.426 243 A N 1.379 124.029 122.820 -0.283 0.000 1.873 243 A HA -0.068 4.246 4.320 -0.010 0.000 0.215 243 A C 2.133 179.599 177.584 -0.198 0.000 1.186 243 A CA 0.963 52.603 52.037 -0.662 0.000 0.616 243 A CB -0.720 18.075 19.000 -0.342 0.000 0.823 243 A HN 0.149 nan 8.150 nan 0.000 0.442 244 L N -0.594 120.566 121.223 -0.105 0.000 2.083 244 L HA -0.153 4.181 4.340 -0.010 0.000 0.209 244 L C 2.893 179.600 176.870 -0.272 0.000 1.083 244 L CA 1.467 56.233 54.840 -0.124 0.000 0.752 244 L CB -0.454 41.502 42.059 -0.171 0.000 0.899 244 L HN 0.504 nan 8.230 nan 0.000 0.433 245 S N -0.635 114.963 115.700 -0.169 0.000 2.382 245 S HA -0.252 4.211 4.470 -0.010 0.000 0.228 245 S C 2.095 176.704 174.600 0.016 0.000 1.027 245 S CA 1.185 59.328 58.200 -0.096 0.000 0.991 245 S CB -0.344 62.857 63.200 0.002 0.000 0.823 245 S HN 0.530 nan 8.310 nan 0.000 0.469 246 Y N 1.266 121.528 120.300 -0.063 0.000 2.224 246 Y HA -0.101 4.443 4.550 -0.011 0.000 0.289 246 Y C 2.421 178.326 175.900 0.008 0.000 1.146 246 Y CA 1.338 59.439 58.100 0.000 0.000 1.182 246 Y CB -1.026 37.452 38.460 0.031 0.000 0.983 246 Y HN 0.386 nan 8.280 nan 0.000 0.524 247 C N 0.351 119.454 119.300 -0.328 0.000 2.440 247 C HA -0.135 4.318 4.460 -0.010 0.000 0.278 247 C C 2.541 177.504 174.990 -0.045 0.000 1.295 247 C CA 1.365 60.180 59.018 -0.338 0.000 1.738 247 C CB -1.525 26.183 27.740 -0.054 0.000 1.987 247 C HN 0.667 nan 8.230 nan 0.000 0.492 248 H N 0.562 119.584 119.070 -0.080 0.000 2.423 248 H HA -0.117 4.432 4.556 -0.011 0.000 0.297 248 H C 2.347 177.643 175.328 -0.053 0.000 1.075 248 H CA 1.425 57.457 56.048 -0.026 0.000 1.342 248 H CB -0.005 29.771 29.762 0.024 0.000 1.395 248 H HN 0.584 nan 8.280 nan 0.000 0.530 249 S N 0.368 116.094 115.700 0.043 0.000 2.603 249 S HA -0.003 4.461 4.470 -0.010 0.000 0.229 249 S C 1.274 175.840 174.600 -0.057 0.000 0.972 249 S CA 0.419 58.623 58.200 0.007 0.000 0.935 249 S CB 0.152 63.369 63.200 0.028 0.000 0.769 249 S HN 0.187 nan 8.310 nan 0.000 0.536 250 K N 0.901 121.228 120.400 -0.122 0.000 2.438 250 K HA 0.322 4.636 4.320 -0.010 0.000 0.205 250 K C 0.088 176.645 176.600 -0.071 0.000 1.033 250 K CA -0.259 55.947 56.287 -0.134 0.000 1.089 250 K CB 0.145 32.479 32.500 -0.277 0.000 0.857 250 K HN 0.366 nan 8.250 nan 0.000 0.522 251 R N -0.135 120.342 120.500 -0.040 0.000 3.875 251 R HA -0.129 4.205 4.340 -0.010 0.000 0.321 251 R C -0.472 175.820 176.300 -0.012 0.000 1.196 251 R CA 0.482 56.565 56.100 -0.027 0.000 0.868 251 R CB -2.125 28.165 30.300 -0.017 0.000 1.333 251 R HN -0.090 nan 8.270 nan 0.000 0.522 252 V N 2.081 121.997 119.914 0.005 0.000 2.459 252 V HA 0.576 4.690 4.120 -0.010 0.000 0.295 252 V C 0.608 176.828 176.094 0.209 0.000 1.029 252 V CA -0.587 61.757 62.300 0.074 0.000 0.874 252 V CB 1.703 33.524 31.823 -0.004 0.000 0.985 252 V HN 0.272 nan 8.190 nan 0.000 0.438 253 I N 1.537 122.248 120.570 0.234 0.000 3.023 253 I HA 0.769 4.933 4.170 -0.010 0.000 0.312 253 I C -0.715 175.636 176.117 0.390 0.000 1.056 253 I CA -0.767 60.711 61.300 0.297 0.000 1.033 253 I CB 2.250 40.306 38.000 0.093 0.000 1.233 253 I HN 0.724 nan 8.210 nan 0.000 0.462 254 H N 0.755 119.953 119.070 0.214 0.000 2.747 254 H HA 0.624 5.173 4.556 -0.011 0.000 0.371 254 H C -0.421 174.879 175.328 -0.046 0.000 1.161 254 H CA -0.753 55.274 56.048 -0.035 0.000 1.167 254 H CB 1.906 31.542 29.762 -0.210 0.000 1.732 254 H HN 0.655 nan 8.280 nan 0.000 0.544 255 R N 0.793 121.149 120.500 -0.239 0.000 2.221 255 R HA 0.146 4.480 4.340 -0.010 0.000 0.157 255 R C -0.036 176.375 176.300 0.186 0.000 0.876 255 R CA -0.364 55.713 56.100 -0.037 0.000 1.500 255 R CB -0.160 30.045 30.300 -0.157 0.000 1.353 255 R HN 0.733 nan 8.270 nan 0.000 0.598 256 D N 0.592 121.039 120.400 0.078 0.000 2.360 256 D HA 0.106 4.739 4.640 -0.010 0.000 0.242 256 D C -0.159 176.220 176.300 0.132 0.000 1.184 256 D CA 0.148 54.206 54.000 0.096 0.000 0.930 256 D CB 0.809 41.633 40.800 0.039 0.000 1.161 256 D HN 0.245 nan 8.370 nan 0.000 0.447 257 I N -0.310 120.295 120.570 0.059 0.000 2.499 257 I HA 0.235 4.399 4.170 -0.010 0.000 0.288 257 I C 0.023 176.139 176.117 -0.002 0.000 1.048 257 I CA -0.883 60.422 61.300 0.009 0.000 1.062 257 I CB 1.903 39.840 38.000 -0.105 0.000 1.238 257 I HN 0.082 nan 8.210 nan 0.000 0.426 258 K N 6.135 126.537 120.400 0.003 0.000 2.156 258 K HA 0.429 4.743 4.320 -0.010 0.000 0.254 258 K C -2.004 174.611 176.600 0.025 0.000 0.950 258 K CA -1.632 54.651 56.287 -0.007 0.000 0.849 258 K CB 1.883 34.363 32.500 -0.033 0.000 1.100 258 K HN 0.147 nan 8.250 nan 0.000 0.434 259 P HA -0.145 nan 4.420 nan 0.000 0.218 259 P C 0.269 177.664 177.300 0.158 0.000 1.149 259 P CA 1.209 64.427 63.100 0.197 0.000 0.817 259 P CB 0.297 32.217 31.700 0.366 0.000 0.785 260 E N -0.799 119.420 120.200 0.033 0.000 2.333 260 E HA -0.101 4.243 4.350 -0.010 0.000 0.198 260 E C 0.898 177.518 176.600 0.034 0.000 1.007 260 E CA 0.787 57.189 56.400 0.002 0.000 0.845 260 E CB -0.685 28.925 29.700 -0.150 0.000 0.766 260 E HN 0.293 nan 8.360 nan 0.000 0.507 261 N N 0.062 118.782 118.700 0.033 0.000 2.238 261 N HA 0.122 4.856 4.740 -0.010 0.000 0.222 261 N C -0.667 174.865 175.510 0.036 0.000 1.133 261 N CA 0.120 53.194 53.050 0.040 0.000 0.854 261 N CB 0.702 39.212 38.487 0.037 0.000 1.041 261 N HN 0.120 nan 8.380 nan 0.000 0.510 262 L N 1.279 122.527 121.223 0.042 0.000 2.305 262 L HA 0.504 4.838 4.340 -0.010 0.000 0.284 262 L C -0.199 176.672 176.870 0.002 0.000 1.013 262 L CA -0.473 54.375 54.840 0.014 0.000 0.819 262 L CB 1.746 43.816 42.059 0.018 0.000 1.227 262 L HN -0.213 nan 8.230 nan 0.000 0.417 263 L N 3.811 125.025 121.223 -0.015 0.000 2.332 263 L HA 0.610 4.944 4.340 -0.010 0.000 0.269 263 L C -0.606 176.225 176.870 -0.064 0.000 1.016 263 L CA -0.783 54.042 54.840 -0.025 0.000 0.809 263 L CB 2.169 44.223 42.059 -0.008 0.000 1.280 263 L HN 0.436 nan 8.230 nan 0.000 0.447 264 L N 0.697 121.877 121.223 -0.071 0.000 2.322 264 L HA 0.551 4.885 4.340 -0.010 0.000 0.281 264 L C 0.545 177.363 176.870 -0.086 0.000 1.014 264 L CA -0.494 54.300 54.840 -0.078 0.000 0.815 264 L CB 1.659 43.677 42.059 -0.068 0.000 1.247 264 L HN 0.638 nan 8.230 nan 0.000 0.421 265 G N 0.313 109.075 108.800 -0.063 0.000 2.616 265 G HA2 0.201 4.155 3.960 -0.010 0.000 0.268 265 G HA3 0.201 4.155 3.960 -0.010 0.000 0.268 265 G C 1.019 175.881 174.900 -0.064 0.000 1.213 265 G CA 0.184 45.244 45.100 -0.066 0.000 0.926 265 G HN 0.747 nan 8.290 nan 0.000 0.523 266 S N -0.771 114.894 115.700 -0.058 0.000 2.419 266 S HA -0.055 4.409 4.470 -0.010 0.000 0.235 266 S C 2.050 176.637 174.600 -0.022 0.000 1.019 266 S CA 1.442 59.619 58.200 -0.039 0.000 0.982 266 S CB -0.183 63.008 63.200 -0.015 0.000 0.789 266 S HN 1.061 nan 8.310 nan 0.000 0.490 267 A N 0.356 123.167 122.820 -0.015 0.000 2.337 267 A HA 0.612 4.925 4.320 -0.010 0.000 0.227 267 A C 1.653 179.229 177.584 -0.014 0.000 1.259 267 A CA 0.391 52.420 52.037 -0.013 0.000 0.870 267 A CB -1.076 17.920 19.000 -0.007 0.000 0.927 267 A HN 1.512 nan 8.150 nan 0.000 0.497 268 G N -0.737 108.056 108.800 -0.012 0.000 2.179 268 G HA2 -0.210 3.743 3.960 -0.010 0.000 0.260 268 G HA3 -0.210 3.743 3.960 -0.010 0.000 0.260 268 G C -0.087 174.847 174.900 0.057 0.000 0.977 268 G CA 0.227 45.331 45.100 0.007 0.000 0.641 268 G HN 0.509 nan 8.290 nan 0.000 0.533 269 E N 0.650 120.870 120.200 0.033 0.000 2.360 269 E HA 0.378 4.722 4.350 -0.010 0.000 0.269 269 E C 1.207 177.817 176.600 0.017 0.000 1.022 269 E CA -0.312 56.120 56.400 0.053 0.000 0.887 269 E CB 1.326 31.044 29.700 0.029 0.000 0.990 269 E HN 0.713 nan 8.360 nan 0.000 0.426 270 L N 0.763 121.987 121.223 0.001 0.000 2.418 270 L HA 0.418 4.751 4.340 -0.010 0.000 0.265 270 L C -0.410 176.445 176.870 -0.025 0.000 1.143 270 L CA -0.579 54.199 54.840 -0.102 0.000 0.809 270 L CB 0.808 42.690 42.059 -0.295 0.000 1.124 270 L HN 0.141 nan 8.230 nan 0.000 0.456 271 K N 5.200 125.581 120.400 -0.030 0.000 2.463 271 K HA 0.475 4.789 4.320 -0.010 0.000 0.255 271 K C -0.791 175.815 176.600 0.011 0.000 0.942 271 K CA -0.497 55.796 56.287 0.010 0.000 0.814 271 K CB 2.395 34.899 32.500 0.007 0.000 1.122 271 K HN 0.687 nan 8.250 nan 0.000 0.425 272 I N 2.409 123.001 120.570 0.037 0.000 2.581 272 I HA -0.077 4.087 4.170 -0.010 0.000 0.285 272 I C 1.130 177.260 176.117 0.021 0.000 1.129 272 I CA 0.330 61.645 61.300 0.025 0.000 1.397 272 I CB 0.757 38.801 38.000 0.073 0.000 1.399 272 I HN 0.736 nan 8.210 nan 0.000 0.537 273 A N 4.777 127.598 122.820 0.001 0.000 2.382 273 A HA 0.101 4.415 4.320 -0.010 0.000 0.228 273 A C 0.487 178.087 177.584 0.027 0.000 1.217 273 A CA -0.249 51.787 52.037 -0.002 0.000 0.923 273 A CB -0.241 18.793 19.000 0.057 0.000 0.979 273 A HN 0.770 nan 8.150 nan 0.000 0.515 274 D N -1.858 118.559 120.400 0.028 0.000 2.414 274 D HA 0.306 4.940 4.640 -0.010 0.000 0.251 274 D C -0.284 176.032 176.300 0.026 0.000 1.252 274 D CA -0.341 53.728 54.000 0.115 0.000 0.999 274 D CB 0.088 40.913 40.800 0.042 0.000 1.093 274 D HN 0.017 nan 8.370 nan 0.000 0.515 275 F N -1.401 118.493 119.950 -0.093 0.000 2.791 275 F HA 0.381 4.902 4.527 -0.011 0.000 0.308 275 F C 1.586 177.163 175.800 -0.372 0.000 1.138 275 F CA -0.876 57.076 58.000 -0.080 0.000 1.294 275 F CB 0.595 39.634 39.000 0.066 0.000 0.975 275 F HN 0.529 nan 8.300 nan 0.000 0.512 276 G N 0.343 108.798 108.800 -0.576 0.000 2.990 276 G HA2 -0.000 3.953 3.960 -0.010 0.000 0.256 276 G HA3 -0.000 3.953 3.960 -0.010 0.000 0.256 276 G C -0.406 173.938 174.900 -0.928 0.000 0.798 276 G CA -0.138 44.510 45.100 -0.752 0.000 2.012 276 G HN 0.300 nan 8.290 nan 0.000 0.598 277 W N 0.068 121.279 121.300 -0.148 0.000 2.576 277 W HA 0.653 5.307 4.660 -0.010 0.000 0.360 277 W C 0.490 176.980 176.519 -0.047 0.000 1.109 277 W CA -0.610 56.690 57.345 -0.074 0.000 1.237 277 W CB 1.763 31.218 29.460 -0.008 0.000 1.369 277 W HN 0.364 nan 8.180 nan 0.000 0.609 278 S N -0.875 114.972 115.700 0.245 0.000 2.595 278 S HA 0.730 5.193 4.470 -0.010 0.000 0.270 278 S C -1.420 173.244 174.600 0.106 0.000 1.145 278 S CA -1.083 57.192 58.200 0.125 0.000 0.825 278 S CB 0.978 64.213 63.200 0.059 0.000 1.107 278 S HN 0.273 nan 8.310 nan 0.000 0.461 293 L N 0.826 122.067 121.223 0.030 0.000 2.081 293 L HA -0.131 4.203 4.340 -0.010 0.000 0.212 293 L C 2.370 179.223 176.870 -0.027 0.000 1.080 293 L CA 1.858 56.702 54.840 0.006 0.000 0.754 293 L CB -0.955 41.093 42.059 -0.018 0.000 0.893 293 L HN 0.719 nan 8.230 nan 0.000 0.433 294 D N 0.067 120.412 120.400 -0.092 0.000 2.360 294 D HA -0.264 4.370 4.640 -0.010 0.000 0.192 294 D C 1.407 177.382 176.300 -0.543 0.000 1.025 294 D CA 2.091 55.883 54.000 -0.347 0.000 0.903 294 D CB -0.189 40.309 40.800 -0.503 0.000 0.900 294 D HN 0.491 nan 8.370 nan 0.000 0.452 295 Y N -0.603 119.691 120.300 -0.009 0.000 2.507 295 Y HA 0.332 4.876 4.550 -0.010 0.000 0.254 295 Y C 0.632 176.526 175.900 -0.009 0.000 1.171 295 Y CA -0.323 57.772 58.100 -0.009 0.000 1.238 295 Y CB 0.284 38.738 38.460 -0.009 0.000 1.148 295 Y HN -0.180 nan 8.280 nan 0.000 0.525 296 L N 3.914 125.179 121.223 0.070 0.000 2.312 296 L HA 0.389 4.723 4.340 -0.010 0.000 0.281 296 L C -1.979 174.900 176.870 0.015 0.000 1.070 296 L CA -2.016 52.851 54.840 0.044 0.000 0.805 296 L CB 0.943 43.022 42.059 0.033 0.000 1.174 296 L HN -0.061 nan 8.230 nan 0.000 0.434 297 P HA 0.250 nan 4.420 nan 0.000 0.276 297 P C -2.410 174.894 177.300 0.007 0.000 1.261 297 P CA -1.560 61.545 63.100 0.009 0.000 0.800 297 P CB 0.502 32.210 31.700 0.014 0.000 1.066 298 P HA -0.189 nan 4.420 nan 0.000 0.215 298 P C 1.351 178.662 177.300 0.018 0.000 1.157 298 P CA 1.644 64.750 63.100 0.010 0.000 0.874 298 P CB -0.217 31.488 31.700 0.008 0.000 0.790 299 E N -0.948 119.265 120.200 0.021 0.000 2.515 299 E HA -0.113 4.231 4.350 -0.010 0.000 0.201 299 E C 1.373 177.982 176.600 0.016 0.000 1.071 299 E CA 0.941 57.357 56.400 0.027 0.000 0.880 299 E CB -0.658 29.063 29.700 0.036 0.000 0.828 299 E HN 0.347 nan 8.360 nan 0.000 0.540 300 M N -0.267 119.340 119.600 0.012 0.000 2.329 300 M HA 0.267 4.741 4.480 -0.010 0.000 0.281 300 M C 1.974 178.276 176.300 0.003 0.000 1.088 300 M CA -0.054 55.250 55.300 0.006 0.000 1.108 300 M CB 0.580 33.186 32.600 0.009 0.000 1.657 300 M HN 0.042 nan 8.290 nan 0.000 0.579 301 I N 1.194 121.767 120.570 0.006 0.000 2.876 301 I HA -0.179 3.985 4.170 -0.010 0.000 0.264 301 I C 1.995 178.117 176.117 0.008 0.000 1.204 301 I CA 1.038 62.340 61.300 0.004 0.000 1.485 301 I CB 0.142 38.143 38.000 0.002 0.000 1.103 301 I HN 0.316 nan 8.210 nan 0.000 0.446 302 E N 0.185 120.393 120.200 0.014 0.000 2.106 302 E HA -0.126 4.218 4.350 -0.010 0.000 0.192 302 E C 2.113 178.717 176.600 0.006 0.000 0.984 302 E CA 1.147 57.562 56.400 0.025 0.000 0.806 302 E CB -0.700 29.016 29.700 0.026 0.000 0.750 302 E HN 0.438 nan 8.360 nan 0.000 0.458 303 G N 1.470 110.260 108.800 -0.016 0.000 2.448 303 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.219 303 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.219 303 G C 1.396 176.285 174.900 -0.019 0.000 1.127 303 G CA 0.130 45.212 45.100 -0.030 0.000 0.766 303 G HN 0.099 nan 8.290 nan 0.000 0.552 304 R N -0.718 119.774 120.500 -0.013 0.000 3.541 304 R HA 0.468 4.802 4.340 -0.010 0.000 0.277 304 R C -0.518 175.767 176.300 -0.025 0.000 1.539 304 R CA -0.136 55.954 56.100 -0.017 0.000 1.338 304 R CB 0.013 30.304 30.300 -0.015 0.000 1.343 304 R HN 0.267 nan 8.270 nan 0.000 0.623 305 M N -0.938 118.652 119.600 -0.017 0.000 2.523 305 M HA 0.158 4.632 4.480 -0.010 0.000 0.287 305 M C -1.177 175.136 176.300 0.023 0.000 1.160 305 M CA -0.451 54.815 55.300 -0.056 0.000 0.902 305 M CB 1.150 33.710 32.600 -0.067 0.000 1.752 305 M HN 0.300 nan 8.290 nan 0.000 0.504 306 H N 1.737 120.801 119.070 -0.009 0.000 2.770 306 H HA -0.157 4.393 4.556 -0.010 0.000 0.309 306 H C -0.161 175.163 175.328 -0.007 0.000 1.206 306 H CA 1.142 57.189 56.048 -0.002 0.000 1.147 306 H CB -1.013 28.752 29.762 0.005 0.000 1.422 306 H HN 0.821 nan 8.280 nan 0.000 0.420 307 D N 0.835 121.271 120.400 0.058 0.000 2.144 307 D HA -0.106 4.528 4.640 -0.010 0.000 0.199 307 D C 1.330 177.662 176.300 0.053 0.000 0.984 307 D CA 0.925 54.946 54.000 0.034 0.000 0.834 307 D CB 0.052 40.854 40.800 0.003 0.000 0.955 307 D HN 0.664 nan 8.370 nan 0.000 0.465 308 E N 0.439 120.667 120.200 0.047 0.000 2.461 308 E HA -0.042 4.302 4.350 -0.010 0.000 0.196 308 E C 0.948 177.632 176.600 0.139 0.000 1.129 308 E CA 0.306 56.735 56.400 0.048 0.000 0.902 308 E CB 0.224 29.880 29.700 -0.074 0.000 0.963 308 E HN 0.058 nan 8.360 nan 0.000 0.503 309 K N 0.051 120.529 120.400 0.131 0.000 2.438 309 K HA 0.122 4.436 4.320 -0.010 0.000 0.205 309 K C 1.201 177.875 176.600 0.123 0.000 1.033 309 K CA 0.078 56.444 56.287 0.132 0.000 1.089 309 K CB 1.148 33.708 32.500 0.099 0.000 0.857 309 K HN 0.004 nan 8.250 nan 0.000 0.522 310 V N 1.358 121.337 119.914 0.109 0.000 2.488 310 V HA -0.185 3.929 4.120 -0.010 0.000 0.246 310 V C 1.512 177.699 176.094 0.155 0.000 1.046 310 V CA 1.676 64.034 62.300 0.096 0.000 1.053 310 V CB -0.210 31.641 31.823 0.046 0.000 0.679 310 V HN 0.212 nan 8.190 nan 0.000 0.458 311 D N 0.781 121.271 120.400 0.150 0.000 2.133 311 D HA -0.187 4.447 4.640 -0.010 0.000 0.195 311 D C 2.140 178.500 176.300 0.100 0.000 0.997 311 D CA 1.335 55.404 54.000 0.114 0.000 0.840 311 D CB -0.388 40.474 40.800 0.103 0.000 0.947 311 D HN 0.346 nan 8.370 nan 0.000 0.452 312 L N -0.030 121.267 121.223 0.123 0.000 2.042 312 L HA -0.156 4.178 4.340 -0.010 0.000 0.210 312 L C 2.605 179.534 176.870 0.098 0.000 1.076 312 L CA 1.074 55.973 54.840 0.098 0.000 0.749 312 L CB -0.439 41.687 42.059 0.112 0.000 0.893 312 L HN 0.244 nan 8.230 nan 0.000 0.432 313 W N 0.766 122.049 121.300 -0.029 0.000 2.358 313 W HA -0.189 4.465 4.660 -0.011 0.000 0.303 313 W C 2.425 178.904 176.519 -0.067 0.000 1.208 313 W CA 1.778 59.090 57.345 -0.056 0.000 1.274 313 W CB -0.199 29.214 29.460 -0.079 0.000 1.138 313 W HN 0.116 nan 8.180 nan 0.000 0.515 314 S N 1.394 117.197 115.700 0.171 0.000 2.356 314 S HA -0.182 4.281 4.470 -0.010 0.000 0.223 314 S C 2.000 176.542 174.600 -0.097 0.000 1.032 314 S CA 1.582 59.810 58.200 0.046 0.000 1.005 314 S CB -0.711 62.529 63.200 0.066 0.000 0.867 314 S HN 0.241 nan 8.310 nan 0.000 0.449 315 L N 0.850 122.030 121.223 -0.072 0.000 2.042 315 L HA -0.145 4.189 4.340 -0.010 0.000 0.210 315 L C 2.733 179.511 176.870 -0.153 0.000 1.076 315 L CA 1.386 56.175 54.840 -0.084 0.000 0.749 315 L CB -1.203 40.840 42.059 -0.026 0.000 0.893 315 L HN 0.436 nan 8.230 nan 0.000 0.432 316 G N -0.638 108.030 108.800 -0.219 0.000 2.418 316 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.217 316 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.217 316 G C 1.589 176.265 174.900 -0.374 0.000 1.158 316 G CA 0.843 45.759 45.100 -0.306 0.000 0.771 316 G HN 0.207 nan 8.290 nan 0.000 0.545 317 V N 0.822 120.472 119.914 -0.440 0.000 2.358 317 V HA -0.064 4.050 4.120 -0.010 0.000 0.246 317 V C 2.889 178.805 176.094 -0.296 0.000 1.047 317 V CA 1.238 63.303 62.300 -0.390 0.000 1.035 317 V CB -0.347 31.308 31.823 -0.280 0.000 0.658 317 V HN 0.329 nan 8.190 nan 0.000 0.452 318 L N -0.786 120.230 121.223 -0.344 0.000 2.056 318 L HA -0.223 4.111 4.340 -0.010 0.000 0.207 318 L C 2.694 179.118 176.870 -0.743 0.000 1.078 318 L CA 1.621 56.078 54.840 -0.638 0.000 0.749 318 L CB -0.730 40.952 42.059 -0.629 0.000 0.901 318 L HN 0.462 nan 8.230 nan 0.000 0.433 319 C N -0.676 118.434 119.300 -0.317 0.000 2.432 319 C HA -0.266 4.188 4.460 -0.010 0.000 0.277 319 C C 2.865 177.850 174.990 -0.009 0.000 1.249 319 C CA 0.872 59.856 59.018 -0.056 0.000 1.725 319 C CB -0.661 27.071 27.740 -0.012 0.000 2.028 319 C HN 0.593 nan 8.230 nan 0.000 0.477 320 Y N 1.580 121.767 120.300 -0.188 0.000 2.128 320 Y HA -0.175 4.368 4.550 -0.011 0.000 0.284 320 Y C 2.450 178.294 175.900 -0.094 0.000 1.154 320 Y CA 2.512 60.527 58.100 -0.142 0.000 1.149 320 Y CB -0.743 37.536 38.460 -0.302 0.000 0.976 320 Y HN 0.521 nan 8.280 nan 0.000 0.505 321 E N -0.814 119.458 120.200 0.119 0.000 2.110 321 E HA -0.188 4.156 4.350 -0.010 0.000 0.193 321 E C 1.944 178.604 176.600 0.100 0.000 0.988 321 E CA 1.278 57.731 56.400 0.088 0.000 0.804 321 E CB -0.328 29.370 29.700 -0.003 0.000 0.745 321 E HN 0.423 nan 8.360 nan 0.000 0.458 322 F N 0.729 120.692 119.950 0.021 0.000 2.134 322 F HA -0.126 4.394 4.527 -0.011 0.000 0.299 322 F C 2.106 177.898 175.800 -0.014 0.000 1.097 322 F CA 0.923 58.917 58.000 -0.009 0.000 1.264 322 F CB -0.684 38.506 39.000 0.317 0.000 1.001 322 F HN 0.096 nan 8.300 nan 0.000 0.479 323 L N -1.403 119.962 121.223 0.237 0.000 2.209 323 L HA -0.069 4.264 4.340 -0.010 0.000 0.207 323 L C 2.079 179.050 176.870 0.169 0.000 1.094 323 L CA 0.403 55.356 54.840 0.189 0.000 0.790 323 L CB -0.463 41.679 42.059 0.138 0.000 0.932 323 L HN -0.101 nan 8.230 nan 0.000 0.447 324 V N -0.961 118.956 119.914 0.005 0.000 2.949 324 V HA 0.255 4.369 4.120 -0.010 0.000 0.245 324 V C 1.676 177.823 176.094 0.089 0.000 1.086 324 V CA 1.137 63.468 62.300 0.052 0.000 1.097 324 V CB 0.125 31.770 31.823 -0.297 0.000 0.762 324 V HN 0.598 nan 8.190 nan 0.000 0.470 325 G N 1.123 109.941 108.800 0.030 0.000 2.179 325 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.220 325 G HA3 -0.198 3.756 3.960 -0.010 0.000 0.220 325 G C 0.176 175.099 174.900 0.039 0.000 0.990 325 G CA 0.242 45.339 45.100 -0.005 0.000 0.646 325 G HN 0.716 nan 8.290 nan 0.000 0.517 326 K N -0.637 119.823 120.400 0.100 0.000 2.551 326 K HA 0.653 4.966 4.320 -0.010 0.000 0.269 326 K C -3.558 173.128 176.600 0.142 0.000 0.949 326 K CA -2.185 54.168 56.287 0.110 0.000 0.849 326 K CB 2.707 35.265 32.500 0.096 0.000 1.411 326 K HN -0.028 nan 8.250 nan 0.000 0.432 327 P HA 0.061 nan 4.420 nan 0.000 0.269 327 P C -1.928 175.171 177.300 -0.335 0.000 1.209 327 P CA -1.173 61.868 63.100 -0.098 0.000 0.776 327 P CB 0.334 31.997 31.700 -0.062 0.000 0.876 328 P HA -0.115 nan 4.420 nan 0.000 0.220 328 P C 0.418 177.079 177.300 -1.064 0.000 1.148 328 P CA 1.709 63.885 63.100 -1.540 0.000 0.803 328 P CB -0.079 30.146 31.700 -2.458 0.000 0.782 329 F N -0.264 119.488 119.950 -0.330 0.000 2.641 329 F HA 0.282 4.803 4.527 -0.011 0.000 0.302 329 F C 1.127 176.857 175.800 -0.117 0.000 1.098 329 F CA -1.001 56.891 58.000 -0.180 0.000 1.318 329 F CB -0.597 38.314 39.000 -0.148 0.000 1.035 329 F HN -0.107 nan 8.300 nan 0.000 0.551 330 E N 1.837 122.028 120.200 -0.015 0.000 2.465 330 E HA 0.359 4.703 4.350 -0.010 0.000 0.260 330 E C -0.146 176.466 176.600 0.020 0.000 0.980 330 E CA 0.027 56.430 56.400 0.007 0.000 0.927 330 E CB 0.590 30.289 29.700 -0.002 0.000 0.934 330 E HN 0.307 nan 8.360 nan 0.000 0.459 331 A N 4.248 127.084 122.820 0.027 0.000 2.504 331 A HA 0.324 4.638 4.320 -0.010 0.000 0.285 331 A C 0.337 177.942 177.584 0.034 0.000 1.261 331 A CA -0.676 51.382 52.037 0.034 0.000 0.741 331 A CB 1.042 20.069 19.000 0.044 0.000 1.327 331 A HN 0.760 nan 8.150 nan 0.000 0.441 332 N N -0.048 118.675 118.700 0.039 0.000 2.171 332 N HA -0.029 4.705 4.740 -0.010 0.000 0.184 332 N C 0.848 176.389 175.510 0.051 0.000 1.021 332 N CA 1.984 55.058 53.050 0.040 0.000 0.854 332 N CB -0.214 38.296 38.487 0.038 0.000 0.994 332 N HN 0.887 nan 8.380 nan 0.000 0.426 333 T N -3.443 111.149 114.554 0.063 0.000 2.926 333 T HA 0.225 4.569 4.350 -0.010 0.000 0.289 333 T C 0.769 175.544 174.700 0.125 0.000 1.054 333 T CA -0.785 61.370 62.100 0.093 0.000 1.015 333 T CB 1.469 70.392 68.868 0.091 0.000 1.167 333 T HN 0.051 nan 8.240 nan 0.000 0.526 334 Y N 0.540 120.858 120.300 0.030 0.000 2.293 334 Y HA -0.014 4.530 4.550 -0.011 0.000 0.291 334 Y C 2.653 178.592 175.900 0.065 0.000 1.137 334 Y CA 1.929 60.052 58.100 0.039 0.000 1.202 334 Y CB -0.263 38.207 38.460 0.017 0.000 0.990 334 Y HN 0.765 nan 8.280 nan 0.000 0.537 335 Q N 0.636 120.613 119.800 0.295 0.000 2.020 335 Q HA -0.147 4.187 4.340 -0.010 0.000 0.198 335 Q C 2.046 178.156 176.000 0.185 0.000 0.974 335 Q CA 2.241 58.179 55.803 0.225 0.000 0.829 335 Q CB -0.248 28.565 28.738 0.125 0.000 0.894 335 Q HN 0.589 nan 8.270 nan 0.000 0.433 336 E N -0.709 119.566 120.200 0.124 0.000 2.033 336 E HA -0.224 4.120 4.350 -0.010 0.000 0.199 336 E C 2.022 178.670 176.600 0.081 0.000 1.011 336 E CA 1.841 58.297 56.400 0.094 0.000 0.815 336 E CB -0.326 29.416 29.700 0.070 0.000 0.755 336 E HN 0.380 nan 8.360 nan 0.000 0.451 337 T N 0.483 115.066 114.554 0.049 0.000 2.665 337 T HA -0.253 4.090 4.350 -0.010 0.000 0.268 337 T C 1.623 176.289 174.700 -0.056 0.000 1.035 337 T CA 1.735 63.833 62.100 -0.004 0.000 1.151 337 T CB -0.541 68.280 68.868 -0.077 0.000 0.862 337 T HN 0.306 nan 8.240 nan 0.000 0.438 338 Y N 2.158 122.381 120.300 -0.128 0.000 2.128 338 Y HA -0.181 4.362 4.550 -0.011 0.000 0.284 338 Y C 2.207 178.050 175.900 -0.094 0.000 1.154 338 Y CA 1.445 59.467 58.100 -0.129 0.000 1.149 338 Y CB -0.246 38.194 38.460 -0.032 0.000 0.976 338 Y HN 0.107 nan 8.280 nan 0.000 0.505 339 K N -0.111 120.326 120.400 0.061 0.000 2.057 339 K HA -0.161 4.153 4.320 -0.010 0.000 0.207 339 K C 2.188 178.722 176.600 -0.110 0.000 1.049 339 K CA 1.500 57.786 56.287 -0.001 0.000 0.931 339 K CB -0.193 32.380 32.500 0.122 0.000 0.714 339 K HN 0.255 nan 8.250 nan 0.000 0.440 340 R N 0.856 121.326 120.500 -0.050 0.000 2.091 340 R HA -0.109 4.225 4.340 -0.010 0.000 0.238 340 R C 2.322 178.503 176.300 -0.198 0.000 1.136 340 R CA 1.344 57.463 56.100 0.032 0.000 0.959 340 R CB -0.641 29.771 30.300 0.187 0.000 0.856 340 R HN 0.300 nan 8.270 nan 0.000 0.437 341 I N 0.149 120.397 120.570 -0.536 0.000 2.163 341 I HA -0.237 3.927 4.170 -0.010 0.000 0.240 341 I C 2.702 178.429 176.117 -0.649 0.000 1.081 341 I CA 1.147 61.856 61.300 -0.985 0.000 1.353 341 I CB -0.429 37.090 38.000 -0.801 0.000 1.054 341 I HN 0.138 nan 8.210 nan 0.000 0.407 342 S N 0.991 116.332 115.700 -0.598 0.000 2.370 342 S HA -0.171 4.293 4.470 -0.010 0.000 0.226 342 S C 2.028 176.558 174.600 -0.117 0.000 1.033 342 S CA 1.441 59.380 58.200 -0.434 0.000 1.011 342 S CB -0.177 62.686 63.200 -0.561 0.000 0.852 342 S HN 0.346 nan 8.310 nan 0.000 0.457 343 R N 0.312 120.757 120.500 -0.092 0.000 2.310 343 R HA 0.192 4.526 4.340 -0.010 0.000 0.202 343 R C 0.352 176.713 176.300 0.101 0.000 0.933 343 R CA 0.467 56.583 56.100 0.025 0.000 1.054 343 R CB -0.033 30.282 30.300 0.024 0.000 0.985 343 R HN 0.291 nan 8.270 nan 0.000 0.489 344 V N 2.657 122.622 119.914 0.085 0.000 5.830 344 V HA -0.262 3.851 4.120 -0.010 0.000 0.274 344 V C -0.161 176.212 176.094 0.465 0.000 0.632 344 V CA 1.613 64.095 62.300 0.303 0.000 0.594 344 V CB -2.153 29.884 31.823 0.357 0.000 0.249 344 V HN 0.536 nan 8.190 nan 0.000 0.697 345 E N 1.699 122.183 120.200 0.473 0.000 2.155 345 E HA 0.753 5.097 4.350 -0.010 0.000 0.264 345 E C -0.527 176.282 176.600 0.348 0.000 0.886 345 E CA -0.832 55.754 56.400 0.310 0.000 0.752 345 E CB 1.914 31.698 29.700 0.139 0.000 1.133 345 E HN 0.651 nan 8.360 nan 0.000 0.414 346 F N -0.569 119.300 119.950 -0.135 0.000 2.711 346 F HA 0.719 5.240 4.527 -0.010 0.000 0.313 346 F C -1.204 174.382 175.800 -0.357 0.000 1.141 346 F CA -0.969 56.801 58.000 -0.383 0.000 0.941 346 F CB 1.479 39.959 39.000 -0.866 0.000 1.349 346 F HN 0.340 nan 8.300 nan 0.000 0.464 347 T N -1.248 113.102 114.554 -0.341 0.000 2.906 347 T HA 0.742 5.085 4.350 -0.010 0.000 0.295 347 T C -1.391 173.207 174.700 -0.170 0.000 1.061 347 T CA -0.605 61.286 62.100 -0.348 0.000 1.000 347 T CB 1.748 70.524 68.868 -0.154 0.000 1.103 347 T HN 0.498 nan 8.240 nan 0.000 0.486 348 F N 1.755 121.670 119.950 -0.058 0.000 2.408 348 F HA 0.562 5.083 4.527 -0.011 0.000 0.344 348 F C -1.956 173.715 175.800 -0.215 0.000 1.112 348 F CA -2.062 55.887 58.000 -0.085 0.000 1.096 348 F CB 0.766 39.677 39.000 -0.147 0.000 1.129 348 F HN 0.404 nan 8.300 nan 0.000 0.486 349 P HA 0.100 nan 4.420 nan 0.000 0.272 349 P C 0.250 177.317 177.300 -0.387 0.000 1.240 349 P CA -0.201 62.698 63.100 -0.336 0.000 0.791 349 P CB 0.774 32.085 31.700 -0.648 0.000 0.978 350 D N 0.008 120.269 120.400 -0.232 0.000 2.149 350 D HA -0.146 4.487 4.640 -0.010 0.000 0.198 350 D C 1.517 177.740 176.300 -0.129 0.000 0.990 350 D CA 1.385 55.308 54.000 -0.128 0.000 0.839 350 D CB -0.522 40.271 40.800 -0.012 0.000 0.948 350 D HN 0.489 nan 8.370 nan 0.000 0.460 351 F N 0.149 120.088 119.950 -0.018 0.000 2.641 351 F HA 0.070 4.591 4.527 -0.010 0.000 0.298 351 F C 0.658 176.433 175.800 -0.042 0.000 1.146 351 F CA -0.222 57.763 58.000 -0.024 0.000 1.464 351 F CB -0.990 38.001 39.000 -0.014 0.000 1.101 351 F HN -0.335 nan 8.300 nan 0.000 0.585 352 V N 3.265 122.961 119.914 -0.363 0.000 2.439 352 V HA 0.120 4.234 4.120 -0.010 0.000 0.271 352 V C 1.033 176.996 176.094 -0.218 0.000 1.040 352 V CA -0.284 61.866 62.300 -0.250 0.000 1.002 352 V CB -0.046 31.535 31.823 -0.402 0.000 1.000 352 V HN 0.519 nan 8.190 nan 0.000 0.477 353 T N 1.516 116.004 114.554 -0.111 0.000 2.734 353 T HA 0.071 4.415 4.350 -0.010 0.000 0.314 353 T C 1.040 175.600 174.700 -0.234 0.000 1.057 353 T CA 0.004 62.046 62.100 -0.097 0.000 1.047 353 T CB 0.823 69.721 68.868 0.049 0.000 0.991 353 T HN 0.621 nan 8.240 nan 0.000 0.540 354 E N 1.102 121.210 120.200 -0.155 0.000 2.077 354 E HA 0.071 4.415 4.350 -0.010 0.000 0.193 354 E C 2.370 178.853 176.600 -0.194 0.000 0.989 354 E CA 1.697 57.990 56.400 -0.179 0.000 0.800 354 E CB -1.051 28.600 29.700 -0.082 0.000 0.746 354 E HN 0.876 nan 8.360 nan 0.000 0.452 355 G N 0.263 109.004 108.800 -0.099 0.000 2.440 355 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.218 355 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.218 355 G C 1.645 176.202 174.900 -0.571 0.000 1.154 355 G CA 1.074 46.152 45.100 -0.038 0.000 0.767 355 G HN 0.411 nan 8.290 nan 0.000 0.552 356 A N 0.866 123.038 122.820 -1.080 0.000 1.873 356 A HA 0.022 4.335 4.320 -0.010 0.000 0.215 356 A C 2.454 179.579 177.584 -0.765 0.000 1.186 356 A CA 1.568 52.792 52.037 -1.355 0.000 0.616 356 A CB -0.377 17.978 19.000 -1.074 0.000 0.823 356 A HN 0.359 nan 8.150 nan 0.000 0.442 357 R N -0.538 119.516 120.500 -0.743 0.000 2.096 357 R HA -0.158 4.176 4.340 -0.010 0.000 0.235 357 R C 1.954 178.060 176.300 -0.322 0.000 1.127 357 R CA 1.547 57.112 56.100 -0.893 0.000 0.968 357 R CB -0.490 29.111 30.300 -1.165 0.000 0.861 357 R HN 0.673 nan 8.270 nan 0.000 0.440 358 D N 0.655 120.911 120.400 -0.240 0.000 2.092 358 D HA -0.183 4.451 4.640 -0.010 0.000 0.193 358 D C 1.782 178.068 176.300 -0.023 0.000 0.994 358 D CA 0.943 54.919 54.000 -0.041 0.000 0.828 358 D CB 0.009 40.863 40.800 0.089 0.000 0.963 358 D HN 0.021 nan 8.370 nan 0.000 0.450 359 L N 0.379 121.465 121.223 -0.228 0.000 2.017 359 L HA -0.058 4.276 4.340 -0.010 0.000 0.208 359 L C 2.129 178.901 176.870 -0.163 0.000 1.073 359 L CA 1.540 56.160 54.840 -0.366 0.000 0.745 359 L CB -0.566 41.059 42.059 -0.723 0.000 0.894 359 L HN 0.244 nan 8.230 nan 0.000 0.432 360 I N -1.178 119.316 120.570 -0.128 0.000 2.226 360 I HA -0.290 3.874 4.170 -0.010 0.000 0.245 360 I C 2.375 178.544 176.117 0.087 0.000 1.100 360 I CA 1.401 62.701 61.300 -0.001 0.000 1.374 360 I CB -0.455 37.665 38.000 0.201 0.000 1.057 360 I HN 0.209 nan 8.210 nan 0.000 0.413 361 S N 0.324 116.158 115.700 0.223 0.000 2.399 361 S HA -0.104 4.360 4.470 -0.010 0.000 0.231 361 S C 2.056 176.730 174.600 0.122 0.000 1.022 361 S CA 0.940 59.287 58.200 0.245 0.000 0.983 361 S CB -0.175 63.170 63.200 0.242 0.000 0.803 361 S HN 0.320 nan 8.310 nan 0.000 0.480 362 R N 0.924 121.469 120.500 0.076 0.000 2.092 362 R HA 0.077 4.411 4.340 -0.010 0.000 0.231 362 R C 2.107 178.434 176.300 0.044 0.000 1.119 362 R CA 0.880 57.021 56.100 0.067 0.000 0.970 362 R CB -0.849 29.497 30.300 0.077 0.000 0.864 362 R HN 0.421 nan 8.270 nan 0.000 0.440 363 L N 0.374 121.591 121.223 -0.009 0.000 2.162 363 L HA 0.029 4.363 4.340 -0.010 0.000 0.205 363 L C 1.337 178.137 176.870 -0.118 0.000 1.086 363 L CA 0.471 55.282 54.840 -0.050 0.000 0.778 363 L CB -0.145 41.850 42.059 -0.106 0.000 0.928 363 L HN 0.003 nan 8.230 nan 0.000 0.446 364 L N 1.475 122.562 121.223 -0.227 0.000 2.727 364 L HA 0.119 4.453 4.340 -0.010 0.000 0.237 364 L C -0.074 176.820 176.870 0.040 0.000 1.370 364 L CA 0.191 54.759 54.840 -0.454 0.000 1.248 364 L CB -0.604 41.061 42.059 -0.655 0.000 1.556 364 L HN 0.122 nan 8.230 nan 0.000 0.420 365 K N -0.570 119.966 120.400 0.227 0.000 2.182 365 K HA 0.176 4.490 4.320 -0.010 0.000 0.262 365 K C 0.857 177.677 176.600 0.366 0.000 0.957 365 K CA -0.768 55.688 56.287 0.281 0.000 0.842 365 K CB 1.890 34.494 32.500 0.172 0.000 1.099 365 K HN 0.106 nan 8.250 nan 0.000 0.438 366 H N 2.309 121.504 119.070 0.208 0.000 2.319 366 H HA -0.092 4.457 4.556 -0.010 0.000 0.297 366 H C -0.256 175.069 175.328 -0.005 0.000 1.097 366 H CA 1.520 57.611 56.048 0.071 0.000 1.285 366 H CB 0.534 30.309 29.762 0.020 0.000 1.368 366 H HN 0.473 nan 8.280 nan 0.000 0.495 367 N N 1.928 120.762 118.700 0.223 0.000 2.420 367 N HA 0.057 4.791 4.740 -0.010 0.000 0.249 367 N C -1.866 173.632 175.510 -0.019 0.000 1.033 367 N CA -1.315 51.797 53.050 0.102 0.000 0.944 367 N CB 1.320 39.854 38.487 0.078 0.000 1.113 367 N HN 0.178 nan 8.380 nan 0.000 0.502 368 P HA -0.269 nan 4.420 nan 0.000 0.222 368 P C 1.356 178.495 177.300 -0.269 0.000 1.157 368 P CA 1.927 64.931 63.100 -0.159 0.000 0.905 368 P CB 0.194 31.787 31.700 -0.179 0.000 0.792 369 S N -1.753 113.644 115.700 -0.506 0.000 2.419 369 S HA -0.196 4.267 4.470 -0.010 0.000 0.233 369 S C 1.842 176.378 174.600 -0.107 0.000 1.016 369 S CA 0.919 58.892 58.200 -0.379 0.000 0.974 369 S CB -0.998 62.008 63.200 -0.322 0.000 0.786 369 S HN 0.138 nan 8.310 nan 0.000 0.492 370 Q N 1.139 120.906 119.800 -0.055 0.000 2.297 370 Q HA 0.173 4.507 4.340 -0.010 0.000 0.204 370 Q C 0.543 176.566 176.000 0.038 0.000 0.962 370 Q CA 0.589 56.400 55.803 0.013 0.000 0.879 370 Q CB -0.220 28.544 28.738 0.043 0.000 0.947 370 Q HN 0.641 nan 8.270 nan 0.000 0.462 371 R N 2.085 122.608 120.500 0.038 0.000 2.491 371 R HA 0.135 4.469 4.340 -0.010 0.000 0.283 371 R C -2.020 174.317 176.300 0.062 0.000 1.072 371 R CA -1.331 54.808 56.100 0.065 0.000 1.048 371 R CB -0.070 30.282 30.300 0.087 0.000 0.983 371 R HN 0.056 nan 8.270 nan 0.000 0.450 372 P HA -0.048 nan 4.420 nan 0.000 0.272 372 P C -0.401 176.951 177.300 0.086 0.000 1.254 372 P CA 0.067 63.214 63.100 0.079 0.000 0.795 372 P CB 0.606 32.359 31.700 0.089 0.000 1.022 373 M N 0.434 120.087 119.600 0.089 0.000 2.291 373 M HA 0.179 4.653 4.480 -0.010 0.000 0.324 373 M C 1.915 178.270 176.300 0.092 0.000 1.148 373 M CA -0.628 54.731 55.300 0.099 0.000 1.104 373 M CB 0.226 32.883 32.600 0.095 0.000 1.483 373 M HN 0.288 nan 8.290 nan 0.000 0.467 374 L N 0.669 121.944 121.223 0.088 0.000 2.079 374 L HA -0.228 4.106 4.340 -0.010 0.000 0.210 374 L C 2.529 179.439 176.870 0.067 0.000 1.081 374 L CA 1.464 56.337 54.840 0.056 0.000 0.752 374 L CB -0.596 41.464 42.059 0.001 0.000 0.896 374 L HN 0.723 nan 8.230 nan 0.000 0.433 375 R N 0.479 121.024 120.500 0.074 0.000 2.091 375 R HA -0.202 4.131 4.340 -0.010 0.000 0.238 375 R C 2.087 178.438 176.300 0.085 0.000 1.136 375 R CA 1.711 57.856 56.100 0.075 0.000 0.959 375 R CB -0.095 30.248 30.300 0.072 0.000 0.856 375 R HN 0.424 nan 8.270 nan 0.000 0.437 376 E N -0.362 119.893 120.200 0.091 0.000 2.153 376 E HA -0.161 4.182 4.350 -0.010 0.000 0.194 376 E C 1.971 178.658 176.600 0.146 0.000 0.988 376 E CA 1.442 57.907 56.400 0.108 0.000 0.811 376 E CB 0.088 29.851 29.700 0.104 0.000 0.746 376 E HN 0.189 nan 8.360 nan 0.000 0.466 377 V N 1.398 121.389 119.914 0.129 0.000 2.307 377 V HA -0.238 3.876 4.120 -0.010 0.000 0.245 377 V C 2.285 178.472 176.094 0.155 0.000 1.045 377 V CA 1.407 63.791 62.300 0.140 0.000 1.024 377 V CB -0.400 31.480 31.823 0.094 0.000 0.651 377 V HN 0.276 nan 8.190 nan 0.000 0.449 378 L N -0.232 121.061 121.223 0.116 0.000 2.191 378 L HA -0.164 4.170 4.340 -0.010 0.000 0.212 378 L C 2.226 179.159 176.870 0.105 0.000 1.103 378 L CA 1.493 56.394 54.840 0.102 0.000 0.769 378 L CB -0.418 41.689 42.059 0.079 0.000 0.908 378 L HN 0.451 nan 8.230 nan 0.000 0.438 379 E N -2.275 117.994 120.200 0.115 0.000 2.481 379 E HA 0.001 4.345 4.350 -0.010 0.000 0.198 379 E C 0.425 177.094 176.600 0.114 0.000 1.027 379 E CA -0.262 56.194 56.400 0.094 0.000 0.900 379 E CB 0.221 29.961 29.700 0.066 0.000 0.993 379 E HN 0.326 nan 8.360 nan 0.000 0.482 380 H N 2.000 121.121 119.070 0.085 0.000 3.034 380 H HA -0.019 4.531 4.556 -0.010 0.000 0.324 380 H C -1.781 173.616 175.328 0.116 0.000 1.015 380 H CA -1.078 55.035 56.048 0.109 0.000 1.429 380 H CB 1.191 31.043 29.762 0.150 0.000 1.429 380 H HN -0.122 nan 8.280 nan 0.000 0.585 381 P HA -0.195 nan 4.420 nan 0.000 0.216 381 P C 1.403 178.834 177.300 0.217 0.000 1.154 381 P CA 1.586 64.695 63.100 0.014 0.000 0.865 381 P CB -0.203 31.444 31.700 -0.088 0.000 0.789 382 W N -0.099 121.394 121.300 0.323 0.000 2.363 382 W HA -0.154 4.499 4.660 -0.010 0.000 0.296 382 W C 1.834 178.448 176.519 0.158 0.000 1.212 382 W CA 1.196 58.685 57.345 0.241 0.000 1.260 382 W CB -0.604 29.002 29.460 0.244 0.000 1.131 382 W HN -0.221 nan 8.180 nan 0.000 0.530 383 I N 0.794 121.554 120.570 0.316 0.000 2.113 383 I HA -0.291 3.873 4.170 -0.010 0.000 0.238 383 I C 2.675 178.753 176.117 -0.065 0.000 1.070 383 I CA 2.406 63.739 61.300 0.055 0.000 1.332 383 I CB -1.922 36.196 38.000 0.196 0.000 1.044 383 I HN 0.143 nan 8.210 nan 0.000 0.402 384 T N -0.222 114.343 114.554 0.018 0.000 2.803 384 T HA -0.107 4.237 4.350 -0.010 0.000 0.269 384 T C 1.963 176.620 174.700 -0.072 0.000 1.052 384 T CA 1.306 63.395 62.100 -0.019 0.000 1.136 384 T CB -0.556 68.319 68.868 0.012 0.000 0.864 384 T HN 0.299 nan 8.240 nan 0.000 0.467 385 A N 2.542 125.305 122.820 -0.096 0.000 1.897 385 A HA -0.006 4.307 4.320 -0.010 0.000 0.215 385 A C 2.416 179.878 177.584 -0.203 0.000 1.181 385 A CA 1.273 53.236 52.037 -0.124 0.000 0.620 385 A CB -0.426 18.517 19.000 -0.096 0.000 0.821 385 A HN 0.577 nan 8.150 nan 0.000 0.443 386 N N -0.278 118.208 118.700 -0.357 0.000 2.405 386 N HA 0.017 4.751 4.740 -0.010 0.000 0.175 386 N C 0.600 175.924 175.510 -0.311 0.000 1.051 386 N CA 0.468 53.279 53.050 -0.398 0.000 0.899 386 N CB 0.001 38.069 38.487 -0.698 0.000 1.000 386 N HN 0.331 nan 8.380 nan 0.000 0.451 387 S N 0.931 116.470 115.700 -0.267 0.000 2.533 387 S HA 0.099 4.562 4.470 -0.010 0.000 0.282 387 S C 1.306 175.827 174.600 -0.132 0.000 1.304 387 S CA -0.455 57.637 58.200 -0.180 0.000 1.063 387 S CB 0.596 63.728 63.200 -0.114 0.000 0.881 387 S HN 0.352 nan 8.310 nan 0.000 0.493 388 S N 3.062 118.687 115.700 -0.124 0.000 2.535 388 S HA 0.224 4.688 4.470 -0.010 0.000 0.214 388 S C 0.284 174.844 174.600 -0.067 0.000 0.980 388 S CA -0.312 57.829 58.200 -0.097 0.000 0.907 388 S CB -0.076 63.058 63.200 -0.109 0.000 0.790 388 S HN 0.639 nan 8.310 nan 0.000 0.510 389 K N 3.004 123.371 120.400 -0.056 0.000 2.213 389 K HA 0.543 4.857 4.320 -0.010 0.000 0.270 389 K C -3.235 173.357 176.600 -0.013 0.000 1.002 389 K CA -2.280 53.991 56.287 -0.026 0.000 0.868 389 K CB 0.780 33.276 32.500 -0.007 0.000 1.093 389 K HN -0.054 nan 8.250 nan 0.000 0.454 390 P HA 0.026 nan 4.420 nan 0.000 0.267 390 P C -1.165 176.147 177.300 0.021 0.000 1.205 390 P CA -0.190 62.911 63.100 0.002 0.000 0.765 390 P CB 0.803 32.502 31.700 -0.001 0.000 0.828 391 S N 2.115 117.832 115.700 0.027 0.000 2.474 391 S HA 0.190 4.654 4.470 -0.010 0.000 0.276 391 S C 0.032 174.662 174.600 0.051 0.000 1.227 391 S CA -0.718 57.510 58.200 0.047 0.000 1.050 391 S CB -0.006 63.225 63.200 0.051 0.000 0.939 391 S HN 0.519 nan 8.310 nan 0.000 0.490 392 N N 3.149 121.890 118.700 0.067 0.000 2.800 392 N HA 0.247 4.980 4.740 -0.010 0.000 0.240 392 N C -0.315 175.248 175.510 0.088 0.000 1.096 392 N CA -0.634 52.458 53.050 0.071 0.000 0.877 392 N CB 0.679 39.208 38.487 0.069 0.000 1.138 392 N HN 0.727 nan 8.380 nan 0.000 0.509 393 C N 0.000 119.345 119.300 0.075 0.000 2.653 393 C HA 0.000 4.454 4.460 -0.010 0.000 0.325 393 C CA 0.000 59.065 59.018 0.077 0.000 1.963 393 C CB 0.000 27.780 27.740 0.067 0.000 2.134 393 C HN 0.000 nan 8.230 nan 0.000 0.568