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 3ctb_1_A DATA FIRST_RESID 142 DATA SEQUENCE GLTEEQRMMI RELMDAQMKT FDTTFSHFKN FRLPGVLXXX XXXXXXXXXX DATA SEQUENCE SREEAAKWSQ VRKDLCSLKV SLQLRGEDGS VWNYKPPADS GGKEIFSLLP DATA SEQUENCE HMADMSTYMF KGIISFAKVI SYFRDLPIED QISLLKGAAF ELCQLRFNTV DATA SEQUENCE FNAETGTWEC GRLSYCLEXX XXXXQQLLLE PMLKFHYMLK KLQLHEEEYV DATA SEQUENCE LMQAISLFSP DRPGVLQHRV VDQLQEQFAI TLKSYIECNR PQPAHRFLFL DATA SEQUENCE KIMAMLTELR SINAQHTQRL LRIQDIHPFA TPLMQELFGI TXXXXXXXXX DATA SEQUENCE XXSLTERHKI LHRLLQE 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 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 142 G C 0.000 174.891 174.900 -0.015 0.000 0.946 142 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 143 L N 1.147 122.369 121.223 -0.002 0.000 2.357 143 L HA 0.548 4.885 4.340 -0.005 0.000 0.273 143 L C 1.550 178.427 176.870 0.012 0.000 1.080 143 L CA -0.707 54.142 54.840 0.014 0.000 0.803 143 L CB 1.749 43.837 42.059 0.048 0.000 1.174 143 L HN 0.842 nan 8.230 nan 0.000 0.443 144 T N -2.377 112.182 114.554 0.008 0.000 2.766 144 T HA 0.040 4.387 4.350 -0.005 0.000 0.295 144 T C 0.888 175.597 174.700 0.015 0.000 1.024 144 T CA -0.433 61.669 62.100 0.004 0.000 1.018 144 T CB 1.130 69.995 68.868 -0.006 0.000 1.002 144 T HN 0.657 nan 8.240 nan 0.000 0.532 145 E N 0.242 120.450 120.200 0.013 0.000 2.110 145 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 145 E C 1.968 178.585 176.600 0.027 0.000 0.988 145 E CA 1.392 57.804 56.400 0.020 0.000 0.804 145 E CB -0.440 29.269 29.700 0.014 0.000 0.745 145 E HN 0.766 nan 8.360 nan 0.000 0.458 146 E N 0.435 120.647 120.200 0.019 0.000 2.077 146 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 146 E C 2.027 178.646 176.600 0.033 0.000 0.989 146 E CA 1.491 57.906 56.400 0.024 0.000 0.800 146 E CB -0.162 29.540 29.700 0.004 0.000 0.746 146 E HN 0.437 nan 8.360 nan 0.000 0.452 147 Q N -0.592 119.221 119.800 0.023 0.000 2.079 147 Q HA -0.087 4.250 4.340 -0.005 0.000 0.200 147 Q C 2.349 178.396 176.000 0.078 0.000 0.974 147 Q CA 1.238 57.063 55.803 0.037 0.000 0.840 147 Q CB -0.104 28.653 28.738 0.032 0.000 0.898 147 Q HN 0.083 nan 8.270 nan 0.000 0.430 148 R N -0.168 120.376 120.500 0.074 0.000 2.096 148 R HA -0.075 4.263 4.340 -0.005 0.000 0.235 148 R C 2.110 178.466 176.300 0.093 0.000 1.127 148 R CA 1.288 57.442 56.100 0.089 0.000 0.968 148 R CB 0.081 30.422 30.300 0.069 0.000 0.861 148 R HN 0.219 nan 8.270 nan 0.000 0.440 149 M N -0.418 119.232 119.600 0.083 0.000 2.254 149 M HA -0.099 4.378 4.480 -0.005 0.000 0.265 149 M C 2.203 178.583 176.300 0.133 0.000 1.066 149 M CA 1.350 56.703 55.300 0.089 0.000 1.123 149 M CB -0.619 32.023 32.600 0.069 0.000 1.388 149 M HN 0.277 nan 8.290 nan 0.000 0.425 150 M N 0.322 120.015 119.600 0.155 0.000 2.117 150 M HA -0.184 4.293 4.480 -0.005 0.000 0.262 150 M C 1.927 178.364 176.300 0.229 0.000 1.065 150 M CA 1.727 57.167 55.300 0.233 0.000 1.114 150 M CB -0.115 32.561 32.600 0.127 0.000 1.361 150 M HN 0.116 nan 8.290 nan 0.000 0.408 151 I N -0.318 120.355 120.570 0.171 0.000 2.286 151 I HA -0.279 3.888 4.170 -0.005 0.000 0.248 151 I C 2.486 178.683 176.117 0.133 0.000 1.115 151 I CA 1.198 62.587 61.300 0.148 0.000 1.392 151 I CB -0.476 37.603 38.000 0.131 0.000 1.065 151 I HN 0.331 nan 8.210 nan 0.000 0.418 152 R N 0.603 121.176 120.500 0.122 0.000 2.073 152 R HA -0.214 4.123 4.340 -0.005 0.000 0.234 152 R C 2.296 178.656 176.300 0.099 0.000 1.134 152 R CA 1.741 57.901 56.100 0.100 0.000 0.952 152 R CB -0.275 30.074 30.300 0.082 0.000 0.850 152 R HN 0.376 nan 8.270 nan 0.000 0.433 153 E N 0.805 121.074 120.200 0.114 0.000 2.077 153 E HA -0.198 4.150 4.350 -0.005 0.000 0.193 153 E C 1.906 178.563 176.600 0.094 0.000 0.989 153 E CA 1.065 57.525 56.400 0.099 0.000 0.800 153 E CB -0.017 29.760 29.700 0.127 0.000 0.746 153 E HN 0.273 nan 8.360 nan 0.000 0.452 154 L N 0.087 121.391 121.223 0.136 0.000 2.046 154 L HA -0.185 4.153 4.340 -0.005 0.000 0.208 154 L C 2.706 179.694 176.870 0.196 0.000 1.077 154 L CA 0.730 55.655 54.840 0.143 0.000 0.747 154 L CB -0.368 41.791 42.059 0.168 0.000 0.896 154 L HN 0.316 nan 8.230 nan 0.000 0.432 155 M N -0.600 119.089 119.600 0.149 0.000 2.175 155 M HA -0.203 4.274 4.480 -0.005 0.000 0.264 155 M C 1.868 178.242 176.300 0.123 0.000 1.063 155 M CA 1.566 56.948 55.300 0.136 0.000 1.119 155 M CB -1.068 31.595 32.600 0.104 0.000 1.377 155 M HN 0.222 nan 8.290 nan 0.000 0.415 156 D N 0.295 120.754 120.400 0.098 0.000 2.117 156 D HA -0.048 4.590 4.640 -0.005 0.000 0.198 156 D C 1.909 178.258 176.300 0.083 0.000 0.982 156 D CA 1.643 55.687 54.000 0.073 0.000 0.828 156 D CB 0.154 40.983 40.800 0.049 0.000 0.967 156 D HN 0.238 nan 8.370 nan 0.000 0.464 157 A N -0.074 122.797 122.820 0.084 0.000 1.902 157 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 157 A C 2.215 179.974 177.584 0.292 0.000 1.181 157 A CA 2.007 54.094 52.037 0.082 0.000 0.623 157 A CB -0.932 17.953 19.000 -0.192 0.000 0.818 157 A HN 0.338 nan 8.150 nan 0.000 0.443 158 Q N -0.447 119.579 119.800 0.376 0.000 2.046 158 Q HA -0.190 4.148 4.340 -0.005 0.000 0.200 158 Q C 2.058 178.172 176.000 0.190 0.000 0.975 158 Q CA 2.373 58.350 55.803 0.291 0.000 0.836 158 Q CB -0.464 28.403 28.738 0.215 0.000 0.896 158 Q HN 0.747 nan 8.270 nan 0.000 0.428 159 M N -0.387 119.293 119.600 0.134 0.000 2.213 159 M HA -0.073 4.404 4.480 -0.005 0.000 0.263 159 M C 1.300 177.640 176.300 0.066 0.000 1.062 159 M CA 1.815 57.161 55.300 0.077 0.000 1.105 159 M CB -0.082 32.551 32.600 0.054 0.000 1.385 159 M HN -0.039 nan 8.290 nan 0.000 0.417 160 K N -0.066 120.378 120.400 0.073 0.000 2.296 160 K HA 0.051 4.369 4.320 -0.005 0.000 0.200 160 K C 1.374 178.000 176.600 0.043 0.000 1.048 160 K CA 1.483 57.797 56.287 0.046 0.000 0.966 160 K CB -0.051 32.469 32.500 0.033 0.000 0.754 160 K HN 0.743 nan 8.250 nan 0.000 0.466 161 T N -3.137 111.464 114.554 0.079 0.000 3.043 161 T HA 0.175 4.522 4.350 -0.005 0.000 0.272 161 T C 0.066 174.796 174.700 0.050 0.000 0.990 161 T CA -0.570 61.556 62.100 0.043 0.000 0.897 161 T CB -0.052 68.853 68.868 0.062 0.000 1.111 161 T HN 0.064 nan 8.240 nan 0.000 0.529 162 F N 3.006 122.887 119.950 -0.117 0.000 2.332 162 F HA 0.416 4.940 4.527 -0.005 0.000 0.368 162 F C -0.533 175.170 175.800 -0.162 0.000 1.110 162 F CA -1.218 56.665 58.000 -0.196 0.000 1.087 162 F CB 0.814 39.695 39.000 -0.198 0.000 1.235 162 F HN -0.037 nan 8.300 nan 0.000 0.470 163 D N 4.785 125.281 120.400 0.160 0.000 2.508 163 D HA -0.006 4.631 4.640 -0.005 0.000 0.224 163 D C 1.534 177.661 176.300 -0.289 0.000 1.171 163 D CA 0.001 53.993 54.000 -0.013 0.000 1.006 163 D CB 0.755 41.635 40.800 0.134 0.000 1.073 163 D HN 0.659 nan 8.370 nan 0.000 0.513 164 T N -0.947 113.304 114.554 -0.505 0.000 2.881 164 T HA -0.204 4.143 4.350 -0.005 0.000 0.270 164 T C 1.577 176.220 174.700 -0.096 0.000 1.068 164 T CA 1.634 63.335 62.100 -0.665 0.000 1.131 164 T CB -0.368 68.082 68.868 -0.696 0.000 0.871 164 T HN 0.331 nan 8.240 nan 0.000 0.479 165 T N -2.152 112.413 114.554 0.019 0.000 3.069 165 T HA 0.321 4.668 4.350 -0.005 0.000 0.252 165 T C 0.710 175.657 174.700 0.412 0.000 1.053 165 T CA -0.520 61.705 62.100 0.207 0.000 0.964 165 T CB -0.988 67.939 68.868 0.098 0.000 1.005 165 T HN 0.369 nan 8.240 nan 0.000 0.532 166 F N 1.277 121.319 119.950 0.153 0.000 3.093 166 F HA -0.268 4.256 4.527 -0.005 0.000 0.287 166 F C 1.610 177.497 175.800 0.144 0.000 0.882 166 F CA 0.417 58.549 58.000 0.219 0.000 1.063 166 F CB -2.632 36.507 39.000 0.232 0.000 1.097 166 F HN 0.222 nan 8.300 nan 0.000 0.604 167 S N -1.679 114.116 115.700 0.159 0.000 2.423 167 S HA -0.181 4.286 4.470 -0.005 0.000 0.231 167 S C 1.173 175.618 174.600 -0.258 0.000 1.014 167 S CA 1.588 59.740 58.200 -0.080 0.000 0.965 167 S CB -0.276 62.789 63.200 -0.225 0.000 0.785 167 S HN 0.659 nan 8.310 nan 0.000 0.495 168 H N -1.080 118.116 119.070 0.209 0.000 2.549 168 H HA 0.306 4.859 4.556 -0.004 0.000 0.279 168 H C -0.258 175.137 175.328 0.113 0.000 1.018 168 H CA -0.366 55.806 56.048 0.206 0.000 1.175 168 H CB 0.139 30.067 29.762 0.277 0.000 1.485 168 H HN 0.217 nan 8.280 nan 0.000 0.543 169 F N 2.770 122.590 119.950 -0.215 0.000 2.405 169 F HA 0.358 4.881 4.527 -0.005 0.000 0.358 169 F C -0.281 175.537 175.800 0.030 0.000 1.151 169 F CA -0.825 56.836 58.000 -0.566 0.000 1.161 169 F CB -0.341 38.358 39.000 -0.501 0.000 1.245 169 F HN -0.129 nan 8.300 nan 0.000 0.545 170 K N 3.529 123.830 120.400 -0.165 0.000 2.439 170 K HA 0.386 4.703 4.320 -0.005 0.000 0.260 170 K C -0.118 176.283 176.600 -0.331 0.000 1.032 170 K CA -1.122 55.014 56.287 -0.251 0.000 0.882 170 K CB 1.732 34.164 32.500 -0.113 0.000 1.420 170 K HN 0.556 nan 8.250 nan 0.000 0.455 171 N N 0.176 118.587 118.700 -0.483 0.000 2.714 171 N HA -0.223 4.514 4.740 -0.005 0.000 0.250 171 N C -0.806 174.519 175.510 -0.309 0.000 1.117 171 N CA 0.541 53.375 53.050 -0.360 0.000 0.719 171 N CB -1.453 36.949 38.487 -0.141 0.000 1.081 171 N HN 0.332 nan 8.380 nan 0.000 0.557 172 F N -0.406 119.383 119.950 -0.268 0.000 2.370 172 F HA 0.530 5.054 4.527 -0.005 0.000 0.324 172 F C 1.096 176.869 175.800 -0.045 0.000 1.116 172 F CA -1.317 56.577 58.000 -0.177 0.000 1.123 172 F CB 0.575 39.342 39.000 -0.388 0.000 1.238 172 F HN -0.205 nan 8.300 nan 0.000 0.536 173 R N 1.396 122.072 120.500 0.294 0.000 2.582 173 R HA 0.647 4.984 4.340 -0.005 0.000 0.271 173 R C -0.928 175.575 176.300 0.338 0.000 1.078 173 R CA -0.571 55.657 56.100 0.214 0.000 1.127 173 R CB 0.671 31.068 30.300 0.161 0.000 1.038 173 R HN 0.682 nan 8.270 nan 0.000 0.500 174 L N 2.115 123.413 121.223 0.125 0.000 2.371 174 L HA 0.465 4.802 4.340 -0.005 0.000 0.262 174 L C -2.164 174.636 176.870 -0.117 0.000 1.006 174 L CA -2.444 52.393 54.840 -0.006 0.000 0.818 174 L CB 2.205 44.210 42.059 -0.090 0.000 1.354 174 L HN 0.393 nan 8.230 nan 0.000 0.415 175 P HA 0.102 nan 4.420 nan 0.000 0.264 175 P C -0.107 177.081 177.300 -0.187 0.000 1.193 175 P CA -0.056 62.860 63.100 -0.307 0.000 0.763 175 P CB 0.541 31.728 31.700 -0.856 0.000 0.810 176 G N 0.844 109.606 108.800 -0.063 0.000 2.557 176 G HA2 0.286 4.244 3.960 -0.005 0.000 0.292 176 G HA3 0.286 4.244 3.960 -0.005 0.000 0.292 176 G C 1.114 176.022 174.900 0.013 0.000 1.237 176 G CA -0.638 44.443 45.100 -0.031 0.000 0.978 176 G HN 0.341 nan 8.290 nan 0.000 0.498 177 V N -0.956 118.964 119.914 0.009 0.000 2.828 177 V HA -0.024 4.094 4.120 -0.005 0.000 0.260 177 V C 1.617 177.743 176.094 0.055 0.000 1.101 177 V CA 0.714 63.035 62.300 0.035 0.000 1.123 177 V CB -1.471 30.366 31.823 0.023 0.000 0.704 177 V HN 0.339 nan 8.190 nan 0.000 0.493 193 R N 2.407 122.923 120.500 0.027 0.000 2.074 193 R HA 0.354 4.691 4.340 -0.005 0.000 0.218 193 R C 1.888 178.212 176.300 0.041 0.000 1.137 193 R CA 1.905 58.021 56.100 0.027 0.000 0.998 193 R CB -0.581 29.731 30.300 0.020 0.000 0.895 193 R HN 0.424 nan 8.270 nan 0.000 0.442 194 E N 0.222 120.449 120.200 0.044 0.000 2.028 194 E HA -0.197 4.150 4.350 -0.005 0.000 0.191 194 E C 1.419 178.068 176.600 0.081 0.000 0.988 194 E CA 1.277 57.709 56.400 0.053 0.000 0.799 194 E CB -0.027 29.699 29.700 0.044 0.000 0.755 194 E HN 0.236 nan 8.360 nan 0.000 0.447 195 E N 0.467 120.724 120.200 0.095 0.000 2.130 195 E HA -0.168 4.179 4.350 -0.005 0.000 0.196 195 E C 1.695 178.421 176.600 0.211 0.000 0.998 195 E CA 1.397 57.892 56.400 0.157 0.000 0.806 195 E CB -0.310 29.476 29.700 0.143 0.000 0.738 195 E HN 0.376 nan 8.360 nan 0.000 0.459 196 A N 0.311 123.207 122.820 0.127 0.000 1.930 196 A HA -0.034 4.283 4.320 -0.005 0.000 0.217 196 A C 2.367 180.044 177.584 0.156 0.000 1.175 196 A CA 1.841 53.948 52.037 0.116 0.000 0.627 196 A CB -0.808 18.220 19.000 0.047 0.000 0.815 196 A HN 0.339 nan 8.150 nan 0.000 0.443 197 A N -0.043 122.848 122.820 0.117 0.000 1.858 197 A HA -0.163 4.154 4.320 -0.005 0.000 0.216 197 A C 2.106 179.760 177.584 0.117 0.000 1.190 197 A CA 1.828 53.923 52.037 0.096 0.000 0.617 197 A CB -0.508 18.530 19.000 0.064 0.000 0.827 197 A HN 0.512 nan 8.150 nan 0.000 0.443 198 K N -1.666 118.810 120.400 0.127 0.000 2.044 198 K HA -0.259 4.058 4.320 -0.005 0.000 0.210 198 K C 1.813 178.474 176.600 0.102 0.000 1.049 198 K CA 1.946 58.291 56.287 0.096 0.000 0.927 198 K CB -0.332 32.226 32.500 0.096 0.000 0.713 198 K HN 0.673 nan 8.250 nan 0.000 0.443 199 W N 0.846 122.177 121.300 0.052 0.000 2.335 199 W HA -0.206 4.451 4.660 -0.005 0.000 0.311 199 W C 2.920 179.459 176.519 0.034 0.000 1.213 199 W CA 1.888 59.272 57.345 0.065 0.000 1.274 199 W CB -0.710 28.785 29.460 0.059 0.000 1.148 199 W HN 0.096 nan 8.180 nan 0.000 0.498 200 S N -0.434 115.422 115.700 0.259 0.000 2.368 200 S HA -0.291 4.176 4.470 -0.005 0.000 0.225 200 S C 1.914 176.559 174.600 0.075 0.000 1.030 200 S CA 1.865 60.152 58.200 0.144 0.000 0.999 200 S CB -0.435 62.826 63.200 0.103 0.000 0.844 200 S HN 0.278 nan 8.310 nan 0.000 0.459 201 Q N 0.939 120.771 119.800 0.054 0.000 2.079 201 Q HA 0.001 4.339 4.340 -0.005 0.000 0.200 201 Q C 2.023 178.015 176.000 -0.013 0.000 0.974 201 Q CA 1.995 57.806 55.803 0.013 0.000 0.840 201 Q CB -0.911 27.829 28.738 0.003 0.000 0.898 201 Q HN 0.435 nan 8.270 nan 0.000 0.430 202 V N 1.067 120.964 119.914 -0.027 0.000 2.287 202 V HA -0.308 3.810 4.120 -0.005 0.000 0.248 202 V C 2.359 178.414 176.094 -0.065 0.000 1.053 202 V CA 2.304 64.563 62.300 -0.068 0.000 1.027 202 V CB -0.559 31.179 31.823 -0.142 0.000 0.646 202 V HN 0.402 nan 8.190 nan 0.000 0.447 203 R N 0.280 120.761 120.500 -0.032 0.000 2.103 203 R HA -0.216 4.121 4.340 -0.005 0.000 0.242 203 R C 2.347 178.626 176.300 -0.036 0.000 1.142 203 R CA 1.711 57.789 56.100 -0.037 0.000 0.960 203 R CB -0.494 29.828 30.300 0.036 0.000 0.858 203 R HN 0.547 nan 8.270 nan 0.000 0.439 204 K N 0.591 120.981 120.400 -0.017 0.000 2.026 204 K HA -0.143 4.174 4.320 -0.005 0.000 0.208 204 K C 1.722 178.303 176.600 -0.033 0.000 1.048 204 K CA 1.547 57.824 56.287 -0.018 0.000 0.929 204 K CB -0.204 32.289 32.500 -0.011 0.000 0.713 204 K HN 0.119 nan 8.250 nan 0.000 0.439 205 D N 1.177 121.549 120.400 -0.048 0.000 2.149 205 D HA -0.172 4.466 4.640 -0.005 0.000 0.194 205 D C 1.910 178.177 176.300 -0.056 0.000 1.001 205 D CA 1.224 55.185 54.000 -0.066 0.000 0.849 205 D CB -0.168 40.585 40.800 -0.078 0.000 0.939 205 D HN 0.186 nan 8.370 nan 0.000 0.449 206 L N -0.311 120.875 121.223 -0.062 0.000 2.270 206 L HA -0.027 4.310 4.340 -0.005 0.000 0.210 206 L C 2.604 179.450 176.870 -0.041 0.000 1.104 206 L CA 0.139 54.939 54.840 -0.066 0.000 0.804 206 L CB -0.229 41.759 42.059 -0.118 0.000 0.937 206 L HN 0.084 nan 8.230 nan 0.000 0.450 207 C N 0.188 119.468 119.300 -0.034 0.000 2.393 207 C HA -0.222 4.235 4.460 -0.005 0.000 0.276 207 C C 3.191 178.189 174.990 0.014 0.000 1.215 207 C CA 1.598 60.609 59.018 -0.013 0.000 1.743 207 C CB -0.758 26.978 27.740 -0.008 0.000 2.044 207 C HN 0.650 nan 8.230 nan 0.000 0.464 208 S N 1.379 117.093 115.700 0.024 0.000 2.369 208 S HA -0.151 4.316 4.470 -0.005 0.000 0.225 208 S C 0.728 175.376 174.600 0.081 0.000 1.043 208 S CA 1.190 59.424 58.200 0.057 0.000 1.074 208 S CB -0.570 62.669 63.200 0.064 0.000 0.962 208 S HN 0.411 nan 8.310 nan 0.000 0.433 209 L N 2.266 123.530 121.223 0.068 0.000 2.536 209 L HA 0.450 4.788 4.340 -0.005 0.000 0.242 209 L C 0.071 176.967 176.870 0.043 0.000 1.280 209 L CA 0.217 55.096 54.840 0.064 0.000 1.221 209 L CB -1.222 40.858 42.059 0.036 0.000 1.449 209 L HN 0.218 nan 8.230 nan 0.000 0.405 210 K N 1.465 121.906 120.400 0.069 0.000 2.234 210 K HA 0.634 4.952 4.320 -0.005 0.000 0.277 210 K C -0.359 176.305 176.600 0.107 0.000 1.038 210 K CA -0.341 55.986 56.287 0.065 0.000 0.888 210 K CB 2.242 34.770 32.500 0.047 0.000 1.091 210 K HN 0.265 nan 8.250 nan 0.000 0.467 211 V N -0.411 119.574 119.914 0.118 0.000 2.962 211 V HA 0.590 4.707 4.120 -0.005 0.000 0.313 211 V C -0.204 175.991 176.094 0.167 0.000 1.099 211 V CA -1.014 61.389 62.300 0.173 0.000 0.971 211 V CB 1.725 33.687 31.823 0.232 0.000 1.028 211 V HN 0.764 nan 8.190 nan 0.000 0.430 212 S N 3.225 119.016 115.700 0.151 0.000 2.654 212 S HA 0.798 5.265 4.470 -0.005 0.000 0.283 212 S C -0.555 174.134 174.600 0.148 0.000 1.180 212 S CA -0.690 57.589 58.200 0.132 0.000 1.021 212 S CB 1.630 64.867 63.200 0.063 0.000 1.018 212 S HN 1.330 nan 8.310 nan 0.000 0.532 213 L N 1.550 122.859 121.223 0.144 0.000 2.341 213 L HA 0.566 4.903 4.340 -0.005 0.000 0.278 213 L C -0.679 176.177 176.870 -0.024 0.000 1.005 213 L CA -0.485 54.347 54.840 -0.013 0.000 0.818 213 L CB 1.702 43.732 42.059 -0.048 0.000 1.259 213 L HN 0.953 nan 8.230 nan 0.000 0.418 214 Q N 4.746 124.470 119.800 -0.127 0.000 2.333 214 Q HA 0.444 4.782 4.340 -0.005 0.000 0.267 214 Q C -2.008 173.946 176.000 -0.077 0.000 1.012 214 Q CA -0.798 54.973 55.803 -0.054 0.000 0.824 214 Q CB 1.970 30.683 28.738 -0.041 0.000 1.290 214 Q HN 0.589 nan 8.270 nan 0.000 0.449 215 L N 4.761 126.003 121.223 0.032 0.000 2.342 215 L HA 0.522 4.860 4.340 -0.005 0.000 0.276 215 L C -0.929 176.003 176.870 0.104 0.000 0.997 215 L CA -0.258 54.619 54.840 0.061 0.000 0.838 215 L CB 1.518 43.648 42.059 0.119 0.000 1.224 215 L HN 0.793 nan 8.230 nan 0.000 0.416 216 R N 2.625 123.160 120.500 0.059 0.000 2.229 216 R HA 0.523 4.860 4.340 -0.005 0.000 0.328 216 R C 0.462 176.801 176.300 0.066 0.000 1.009 216 R CA -0.463 55.668 56.100 0.052 0.000 0.864 216 R CB 1.311 31.624 30.300 0.020 0.000 1.085 216 R HN 0.766 nan 8.270 nan 0.000 0.453 217 G N 1.170 110.013 108.800 0.071 0.000 2.507 217 G HA2 0.015 3.973 3.960 -0.005 0.000 0.271 217 G HA3 0.015 3.973 3.960 -0.005 0.000 0.271 217 G C 0.461 175.384 174.900 0.038 0.000 1.189 217 G CA -0.509 44.633 45.100 0.069 0.000 0.859 217 G HN 0.688 nan 8.290 nan 0.000 0.542 218 E N 0.274 120.494 120.200 0.034 0.000 2.085 218 E HA -0.193 4.154 4.350 -0.005 0.000 0.194 218 E C 1.902 178.510 176.600 0.013 0.000 0.994 218 E CA 1.555 57.967 56.400 0.021 0.000 0.801 218 E CB 0.077 29.788 29.700 0.018 0.000 0.743 218 E HN 0.714 nan 8.360 nan 0.000 0.453 219 D N -0.820 119.587 120.400 0.013 0.000 2.378 219 D HA -0.072 4.565 4.640 -0.005 0.000 0.222 219 D C 1.325 177.623 176.300 -0.005 0.000 0.980 219 D CA 1.065 55.067 54.000 0.003 0.000 0.907 219 D CB -0.039 40.763 40.800 0.003 0.000 0.899 219 D HN 0.308 nan 8.370 nan 0.000 0.527 220 G N -0.218 108.580 108.800 -0.003 0.000 2.195 220 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.224 220 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.224 220 G C 0.422 175.306 174.900 -0.027 0.000 0.990 220 G CA 0.361 45.453 45.100 -0.013 0.000 0.639 220 G HN 0.848 nan 8.290 nan 0.000 0.514 221 S N -0.732 114.949 115.700 -0.032 0.000 2.600 221 S HA 0.697 5.164 4.470 -0.005 0.000 0.265 221 S C -0.028 174.539 174.600 -0.055 0.000 1.325 221 S CA 0.149 58.306 58.200 -0.072 0.000 1.002 221 S CB 2.332 65.474 63.200 -0.097 0.000 0.921 221 S HN 1.232 nan 8.310 nan 0.000 0.554 222 V N 1.293 121.141 119.914 -0.110 0.000 2.623 222 V HA 0.391 4.508 4.120 -0.005 0.000 0.304 222 V C -1.268 174.773 176.094 -0.088 0.000 1.054 222 V CA -0.662 61.610 62.300 -0.048 0.000 0.882 222 V CB 1.215 33.017 31.823 -0.036 0.000 1.002 222 V HN 1.010 nan 8.190 nan 0.000 0.424 223 W N 3.700 124.997 121.300 -0.004 0.000 2.433 223 W HA 0.565 5.223 4.660 -0.004 0.000 0.315 223 W C 0.325 176.850 176.519 0.009 0.000 1.087 223 W CA -0.092 57.258 57.345 0.008 0.000 1.205 223 W CB 1.321 30.788 29.460 0.013 0.000 1.288 223 W HN 0.517 nan 8.180 nan 0.000 0.504 224 N N 3.657 122.554 118.700 0.328 0.000 2.296 224 N HA 0.196 4.933 4.740 -0.005 0.000 0.294 224 N C -2.100 173.559 175.510 0.249 0.000 1.033 224 N CA -0.610 52.562 53.050 0.204 0.000 0.839 224 N CB 1.658 40.203 38.487 0.097 0.000 1.395 224 N HN 0.514 nan 8.380 nan 0.000 0.479 225 Y N 2.763 123.102 120.300 0.065 0.000 2.328 225 Y HA 0.351 4.898 4.550 -0.004 0.000 0.336 225 Y C -0.736 175.182 175.900 0.031 0.000 0.960 225 Y CA -0.766 57.361 58.100 0.045 0.000 1.134 225 Y CB 0.980 39.441 38.460 0.002 0.000 1.166 225 Y HN 0.421 nan 8.280 nan 0.000 0.464 226 K N 9.153 129.240 120.400 -0.521 0.000 2.293 226 K HA 0.484 4.801 4.320 -0.005 0.000 0.267 226 K C -2.737 173.412 176.600 -0.753 0.000 1.010 226 K CA -2.252 53.783 56.287 -0.420 0.000 0.875 226 K CB 0.971 33.340 32.500 -0.219 0.000 1.106 226 K HN 0.405 nan 8.250 nan 0.000 0.450 227 P HA 0.142 nan 4.420 nan 0.000 0.271 227 P C -2.602 174.582 177.300 -0.193 0.000 1.233 227 P CA -1.025 61.891 63.100 -0.307 0.000 0.789 227 P CB -0.171 31.536 31.700 0.011 0.000 0.951 228 P HA 0.258 nan 4.420 nan 0.000 0.279 228 P C -0.603 176.668 177.300 -0.048 0.000 1.252 228 P CA -0.395 62.668 63.100 -0.060 0.000 0.811 228 P CB 0.512 32.202 31.700 -0.017 0.000 1.035 229 A N 0.935 123.730 122.820 -0.042 0.000 2.332 229 A HA 0.185 4.502 4.320 -0.005 0.000 0.258 229 A C 0.236 177.797 177.584 -0.037 0.000 1.087 229 A CA -0.236 51.780 52.037 -0.035 0.000 0.802 229 A CB -0.339 18.643 19.000 -0.029 0.000 1.042 229 A HN 0.538 nan 8.150 nan 0.000 0.489 230 D N 0.917 121.295 120.400 -0.038 0.000 2.342 230 D HA 0.358 4.996 4.640 -0.005 0.000 0.260 230 D C 0.459 176.741 176.300 -0.030 0.000 1.278 230 D CA 0.601 54.575 54.000 -0.043 0.000 0.910 230 D CB 0.480 41.254 40.800 -0.042 0.000 1.079 230 D HN 0.297 nan 8.370 nan 0.000 0.496 231 S N 1.799 117.481 115.700 -0.031 0.000 3.884 231 S HA 0.498 4.966 4.470 -0.005 0.000 0.212 231 S C 1.671 176.251 174.600 -0.034 0.000 1.037 231 S CA -0.004 58.179 58.200 -0.028 0.000 1.611 231 S CB 0.046 63.231 63.200 -0.024 0.000 0.898 231 S HN 0.568 nan 8.310 nan 0.000 0.672 232 G N 0.011 108.784 108.800 -0.045 0.000 2.586 232 G HA2 0.172 4.129 3.960 -0.005 0.000 0.218 232 G HA3 0.172 4.129 3.960 -0.005 0.000 0.218 232 G C 0.757 175.591 174.900 -0.110 0.000 1.216 232 G CA 1.625 46.677 45.100 -0.080 0.000 0.786 232 G HN 0.878 nan 8.290 nan 0.000 0.583 233 G N -1.455 107.310 108.800 -0.059 0.000 3.420 233 G HA2 0.120 4.077 3.960 -0.005 0.000 0.142 233 G HA3 0.120 4.077 3.960 -0.005 0.000 0.142 233 G C 1.080 176.077 174.900 0.161 0.000 1.209 233 G CA 0.688 45.812 45.100 0.040 0.000 1.454 233 G HN 0.067 nan 8.290 nan 0.000 0.728 234 K N 1.646 122.220 120.400 0.290 0.000 2.259 234 K HA -0.196 4.122 4.320 -0.005 0.000 0.206 234 K C 2.274 178.921 176.600 0.078 0.000 1.044 234 K CA 1.882 58.360 56.287 0.318 0.000 0.931 234 K CB -0.226 32.503 32.500 0.382 0.000 0.726 234 K HN 0.741 nan 8.250 nan 0.000 0.467 235 E N 1.426 121.635 120.200 0.014 0.000 2.265 235 E HA -0.193 4.155 4.350 -0.005 0.000 0.196 235 E C 1.872 178.412 176.600 -0.100 0.000 0.996 235 E CA 1.224 57.622 56.400 -0.004 0.000 0.832 235 E CB -0.762 28.941 29.700 0.005 0.000 0.756 235 E HN 0.624 nan 8.360 nan 0.000 0.491 236 I N -2.865 117.526 120.570 -0.298 0.000 2.916 236 I HA -0.038 4.130 4.170 -0.005 0.000 0.267 236 I C 1.407 177.243 176.117 -0.467 0.000 1.263 236 I CA 0.898 61.941 61.300 -0.428 0.000 1.471 236 I CB -0.603 37.044 38.000 -0.588 0.000 1.089 236 I HN -0.160 nan 8.210 nan 0.000 0.468 237 F N 1.044 120.887 119.950 -0.178 0.000 2.639 237 F HA 0.179 4.704 4.527 -0.003 0.000 0.302 237 F C 2.469 178.180 175.800 -0.148 0.000 1.097 237 F CA 0.023 57.841 58.000 -0.302 0.000 1.294 237 F CB 0.111 38.686 39.000 -0.709 0.000 1.027 237 F HN 0.126 nan 8.300 nan 0.000 0.550 238 S N 0.397 116.146 115.700 0.081 0.000 2.400 238 S HA -0.178 4.290 4.470 -0.005 0.000 0.232 238 S C 1.681 176.320 174.600 0.064 0.000 1.025 238 S CA 1.047 59.309 58.200 0.102 0.000 0.993 238 S CB -0.297 62.998 63.200 0.158 0.000 0.808 238 S HN 0.300 nan 8.310 nan 0.000 0.478 239 L N 0.981 122.243 121.223 0.066 0.000 2.592 239 L HA 0.463 4.800 4.340 -0.005 0.000 0.227 239 L C 1.873 178.791 176.870 0.080 0.000 1.127 239 L CA 0.301 55.178 54.840 0.062 0.000 0.884 239 L CB -1.051 41.061 42.059 0.088 0.000 1.065 239 L HN 0.364 nan 8.230 nan 0.000 0.457 240 L N 0.298 121.542 121.223 0.034 0.000 2.012 240 L HA -0.196 4.142 4.340 -0.005 0.000 0.210 240 L C -0.167 176.799 176.870 0.161 0.000 1.073 240 L CA 1.528 56.354 54.840 -0.025 0.000 0.748 240 L CB -1.669 40.222 42.059 -0.280 0.000 0.891 240 L HN 0.234 nan 8.230 nan 0.000 0.431 241 P HA -0.175 nan 4.420 nan 0.000 0.215 241 P C 1.343 178.759 177.300 0.194 0.000 1.157 241 P CA 1.432 64.659 63.100 0.212 0.000 0.863 241 P CB -0.025 31.779 31.700 0.174 0.000 0.787 242 H N -0.652 118.492 119.070 0.124 0.000 2.319 242 H HA -0.110 4.443 4.556 -0.004 0.000 0.299 242 H C 1.813 177.220 175.328 0.132 0.000 1.092 242 H CA 1.995 58.127 56.048 0.139 0.000 1.302 242 H CB -0.632 29.176 29.762 0.076 0.000 1.373 242 H HN -0.141 nan 8.280 nan 0.000 0.497 243 M N 0.110 119.717 119.600 0.010 0.000 2.213 243 M HA -0.017 4.460 4.480 -0.005 0.000 0.263 243 M C 2.558 178.857 176.300 -0.003 0.000 1.062 243 M CA 1.296 56.554 55.300 -0.070 0.000 1.105 243 M CB -1.307 31.273 32.600 -0.033 0.000 1.385 243 M HN 0.511 nan 8.290 nan 0.000 0.417 244 A N 0.359 123.262 122.820 0.137 0.000 1.930 244 A HA -0.155 4.162 4.320 -0.005 0.000 0.217 244 A C 1.891 179.537 177.584 0.103 0.000 1.175 244 A CA 1.720 53.862 52.037 0.174 0.000 0.627 244 A CB -0.563 18.586 19.000 0.249 0.000 0.815 244 A HN 0.375 nan 8.150 nan 0.000 0.443 245 D N -0.797 119.666 120.400 0.106 0.000 2.117 245 D HA -0.139 4.499 4.640 -0.005 0.000 0.198 245 D C 1.847 178.255 176.300 0.180 0.000 0.982 245 D CA 1.756 55.877 54.000 0.202 0.000 0.828 245 D CB -0.377 40.599 40.800 0.295 0.000 0.967 245 D HN 0.443 nan 8.370 nan 0.000 0.464 246 M N 0.839 120.405 119.600 -0.056 0.000 2.086 246 M HA -0.102 4.375 4.480 -0.005 0.000 0.261 246 M C 1.979 178.121 176.300 -0.264 0.000 1.067 246 M CA 1.454 56.521 55.300 -0.387 0.000 1.116 246 M CB -0.343 32.010 32.600 -0.412 0.000 1.348 246 M HN -0.215 nan 8.290 nan 0.000 0.407 247 S N -0.141 115.418 115.700 -0.235 0.000 2.356 247 S HA -0.146 4.321 4.470 -0.005 0.000 0.223 247 S C 1.866 176.105 174.600 -0.602 0.000 1.032 247 S CA 1.904 59.816 58.200 -0.480 0.000 1.005 247 S CB -0.870 62.139 63.200 -0.318 0.000 0.867 247 S HN 0.645 nan 8.310 nan 0.000 0.449 248 T N 0.921 115.392 114.554 -0.137 0.000 2.746 248 T HA -0.123 4.224 4.350 -0.005 0.000 0.267 248 T C 1.567 176.296 174.700 0.049 0.000 1.039 248 T CA 1.450 63.602 62.100 0.087 0.000 1.142 248 T CB -0.483 68.490 68.868 0.176 0.000 0.866 248 T HN 0.476 nan 8.240 nan 0.000 0.444 249 Y N 1.665 121.918 120.300 -0.078 0.000 2.128 249 Y HA -0.163 4.384 4.550 -0.005 0.000 0.284 249 Y C 2.288 178.078 175.900 -0.184 0.000 1.154 249 Y CA 1.295 59.350 58.100 -0.076 0.000 1.149 249 Y CB -0.354 38.008 38.460 -0.165 0.000 0.976 249 Y HN 0.051 nan 8.280 nan 0.000 0.505 250 M N -1.055 118.347 119.600 -0.330 0.000 2.117 250 M HA -0.206 4.271 4.480 -0.005 0.000 0.262 250 M C 2.252 178.341 176.300 -0.351 0.000 1.065 250 M CA 1.541 56.553 55.300 -0.479 0.000 1.114 250 M CB -1.591 30.656 32.600 -0.588 0.000 1.361 250 M HN 0.352 nan 8.290 nan 0.000 0.408 251 F N 0.792 120.619 119.950 -0.205 0.000 2.134 251 F HA -0.235 4.289 4.527 -0.005 0.000 0.299 251 F C 2.497 178.181 175.800 -0.194 0.000 1.097 251 F CA 0.780 58.675 58.000 -0.176 0.000 1.264 251 F CB -0.326 38.619 39.000 -0.091 0.000 1.001 251 F HN 0.191 nan 8.300 nan 0.000 0.479 252 K N 0.232 120.627 120.400 -0.009 0.000 2.063 252 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 252 K C 2.358 178.855 176.600 -0.171 0.000 1.048 252 K CA 1.271 57.505 56.287 -0.089 0.000 0.928 252 K CB -0.783 31.653 32.500 -0.108 0.000 0.713 252 K HN 0.329 nan 8.250 nan 0.000 0.442 253 G N 1.467 110.088 108.800 -0.298 0.000 2.422 253 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.218 253 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.218 253 G C 1.410 176.185 174.900 -0.207 0.000 1.146 253 G CA 0.411 45.335 45.100 -0.293 0.000 0.769 253 G HN 0.059 nan 8.290 nan 0.000 0.547 254 I N 0.986 121.430 120.570 -0.209 0.000 2.252 254 I HA -0.021 4.147 4.170 -0.005 0.000 0.245 254 I C 2.757 178.815 176.117 -0.099 0.000 1.102 254 I CA 0.527 61.726 61.300 -0.167 0.000 1.385 254 I CB -0.923 36.983 38.000 -0.156 0.000 1.064 254 I HN 0.172 nan 8.210 nan 0.000 0.414 255 I N 0.384 120.888 120.570 -0.110 0.000 2.179 255 I HA -0.286 3.881 4.170 -0.005 0.000 0.242 255 I C 2.540 178.582 176.117 -0.126 0.000 1.088 255 I CA 1.224 62.447 61.300 -0.129 0.000 1.357 255 I CB -0.311 37.638 38.000 -0.085 0.000 1.051 255 I HN 0.103 nan 8.210 nan 0.000 0.409 256 S N 0.689 116.337 115.700 -0.087 0.000 2.382 256 S HA -0.202 4.265 4.470 -0.005 0.000 0.228 256 S C 1.851 176.418 174.600 -0.055 0.000 1.027 256 S CA 1.374 59.533 58.200 -0.068 0.000 0.991 256 S CB -0.521 62.643 63.200 -0.059 0.000 0.823 256 S HN 0.443 nan 8.310 nan 0.000 0.469 257 F N 2.814 122.643 119.950 -0.202 0.000 2.069 257 F HA -0.174 4.350 4.527 -0.005 0.000 0.298 257 F C 2.347 177.993 175.800 -0.256 0.000 1.113 257 F CA 1.292 59.172 58.000 -0.200 0.000 1.214 257 F CB -0.849 38.015 39.000 -0.226 0.000 0.978 257 F HN 0.173 nan 8.300 nan 0.000 0.474 258 A N 0.272 122.834 122.820 -0.429 0.000 1.933 258 A HA -0.206 4.112 4.320 -0.005 0.000 0.218 258 A C 2.241 179.422 177.584 -0.671 0.000 1.175 258 A CA 1.855 53.328 52.037 -0.940 0.000 0.628 258 A CB -0.763 17.367 19.000 -1.449 0.000 0.814 258 A HN 0.507 nan 8.150 nan 0.000 0.444 259 K N -0.379 119.818 120.400 -0.337 0.000 2.147 259 K HA -0.091 4.226 4.320 -0.005 0.000 0.205 259 K C 1.771 178.339 176.600 -0.053 0.000 1.049 259 K CA 1.399 57.648 56.287 -0.064 0.000 0.936 259 K CB -0.344 32.130 32.500 -0.043 0.000 0.722 259 K HN 0.499 nan 8.250 nan 0.000 0.446 260 V N 0.253 120.086 119.914 -0.135 0.000 3.217 260 V HA 0.077 4.194 4.120 -0.005 0.000 0.264 260 V C 0.634 176.671 176.094 -0.095 0.000 1.135 260 V CA 0.491 62.730 62.300 -0.101 0.000 1.142 260 V CB -0.380 31.386 31.823 -0.094 0.000 0.754 260 V HN 0.061 nan 8.190 nan 0.000 0.484 261 I N 2.364 122.866 120.570 -0.114 0.000 2.337 261 I HA 0.195 4.363 4.170 -0.005 0.000 0.291 261 I C 1.851 178.042 176.117 0.123 0.000 1.046 261 I CA 0.474 61.780 61.300 0.009 0.000 1.324 261 I CB 1.546 39.560 38.000 0.024 0.000 1.409 261 I HN 0.360 nan 8.210 nan 0.000 0.494 262 S N 5.435 121.133 115.700 -0.004 0.000 2.359 262 S HA -0.286 4.181 4.470 -0.005 0.000 0.223 262 S C 1.783 176.366 174.600 -0.028 0.000 1.039 262 S CA 1.312 59.446 58.200 -0.109 0.000 1.042 262 S CB -0.729 62.270 63.200 -0.334 0.000 0.915 262 S HN 0.663 nan 8.310 nan 0.000 0.439 263 Y N 0.683 121.086 120.300 0.173 0.000 2.193 263 Y HA -0.067 4.480 4.550 -0.005 0.000 0.285 263 Y C 2.291 178.416 175.900 0.375 0.000 1.166 263 Y CA 1.370 59.585 58.100 0.192 0.000 1.181 263 Y CB -0.640 37.879 38.460 0.099 0.000 0.976 263 Y HN 0.374 nan 8.280 nan 0.000 0.520 264 F N 0.404 120.649 119.950 0.492 0.000 2.219 264 F HA -0.013 4.511 4.527 -0.005 0.000 0.294 264 F C 2.395 178.258 175.800 0.105 0.000 1.086 264 F CA 1.044 59.228 58.000 0.306 0.000 1.330 264 F CB -0.233 38.825 39.000 0.096 0.000 1.047 264 F HN -0.251 nan 8.300 nan 0.000 0.495 265 R N 0.381 121.008 120.500 0.211 0.000 2.105 265 R HA -0.166 4.172 4.340 -0.005 0.000 0.239 265 R C 1.560 177.839 176.300 -0.035 0.000 1.135 265 R CA 1.656 57.791 56.100 0.059 0.000 0.967 265 R CB -0.539 29.801 30.300 0.067 0.000 0.861 265 R HN 0.312 nan 8.270 nan 0.000 0.442 266 D N 0.512 120.909 120.400 -0.004 0.000 2.310 266 D HA -0.054 4.583 4.640 -0.005 0.000 0.212 266 D C 0.661 176.936 176.300 -0.043 0.000 0.965 266 D CA 0.693 54.682 54.000 -0.019 0.000 0.879 266 D CB -0.014 40.787 40.800 0.002 0.000 0.921 266 D HN 0.166 nan 8.370 nan 0.000 0.510 267 L N 1.181 122.346 121.223 -0.097 0.000 2.464 267 L HA 0.187 4.524 4.340 -0.005 0.000 0.264 267 L C -1.960 174.821 176.870 -0.150 0.000 1.199 267 L CA -1.721 53.038 54.840 -0.134 0.000 0.818 267 L CB -0.040 41.876 42.059 -0.238 0.000 1.102 267 L HN -0.262 nan 8.230 nan 0.000 0.473 268 P HA 0.027 nan 4.420 nan 0.000 0.268 268 P C 0.691 177.920 177.300 -0.119 0.000 1.205 268 P CA -0.125 62.925 63.100 -0.084 0.000 0.771 268 P CB 0.696 32.364 31.700 -0.054 0.000 0.858 269 I N 2.841 123.362 120.570 -0.082 0.000 2.248 269 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 269 I C 1.775 177.855 176.117 -0.063 0.000 1.107 269 I CA 1.851 63.105 61.300 -0.077 0.000 1.373 269 I CB -0.300 37.692 38.000 -0.012 0.000 1.055 269 I HN 0.409 nan 8.210 nan 0.000 0.418 270 E N -0.300 119.876 120.200 -0.040 0.000 2.208 270 E HA -0.196 4.151 4.350 -0.005 0.000 0.193 270 E C 1.531 178.079 176.600 -0.085 0.000 0.988 270 E CA 1.147 57.522 56.400 -0.042 0.000 0.828 270 E CB -0.163 29.526 29.700 -0.019 0.000 0.763 270 E HN 0.561 nan 8.360 nan 0.000 0.478 271 D N 0.928 121.263 120.400 -0.108 0.000 2.162 271 D HA -0.086 4.551 4.640 -0.005 0.000 0.203 271 D C 1.942 178.118 176.300 -0.207 0.000 0.967 271 D CA 0.735 54.658 54.000 -0.129 0.000 0.840 271 D CB -0.045 40.684 40.800 -0.119 0.000 0.972 271 D HN 0.170 nan 8.370 nan 0.000 0.482 272 Q N 0.091 119.705 119.800 -0.311 0.000 2.096 272 Q HA -0.116 4.221 4.340 -0.005 0.000 0.204 272 Q C 2.365 178.328 176.000 -0.061 0.000 0.982 272 Q CA 0.882 56.437 55.803 -0.414 0.000 0.850 272 Q CB -0.015 28.451 28.738 -0.453 0.000 0.901 272 Q HN 0.345 nan 8.270 nan 0.000 0.422 273 I N 0.190 120.701 120.570 -0.099 0.000 2.179 273 I HA -0.278 3.889 4.170 -0.005 0.000 0.242 273 I C 2.292 178.298 176.117 -0.186 0.000 1.088 273 I CA 0.990 62.208 61.300 -0.136 0.000 1.357 273 I CB -0.157 37.738 38.000 -0.175 0.000 1.051 273 I HN 0.091 nan 8.210 nan 0.000 0.409 274 S N 0.705 116.309 115.700 -0.159 0.000 2.383 274 S HA -0.086 4.381 4.470 -0.005 0.000 0.227 274 S C 1.975 176.509 174.600 -0.109 0.000 1.026 274 S CA 1.148 59.262 58.200 -0.143 0.000 0.981 274 S CB -0.282 62.861 63.200 -0.096 0.000 0.818 274 S HN 0.315 nan 8.310 nan 0.000 0.472 275 L N 0.785 121.963 121.223 -0.074 0.000 2.056 275 L HA -0.052 4.285 4.340 -0.005 0.000 0.207 275 L C 2.244 179.075 176.870 -0.065 0.000 1.078 275 L CA 0.970 55.782 54.840 -0.046 0.000 0.749 275 L CB -0.495 41.559 42.059 -0.009 0.000 0.901 275 L HN 0.274 nan 8.230 nan 0.000 0.433 276 L N -0.368 120.825 121.223 -0.050 0.000 2.056 276 L HA -0.206 4.132 4.340 -0.005 0.000 0.207 276 L C 2.657 179.395 176.870 -0.220 0.000 1.078 276 L CA 1.347 56.110 54.840 -0.128 0.000 0.749 276 L CB -0.347 41.652 42.059 -0.099 0.000 0.901 276 L HN 0.198 nan 8.230 nan 0.000 0.433 277 K N -0.332 119.927 120.400 -0.235 0.000 2.057 277 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 277 K C 2.063 178.515 176.600 -0.247 0.000 1.049 277 K CA 1.346 57.454 56.287 -0.298 0.000 0.931 277 K CB -0.444 31.894 32.500 -0.269 0.000 0.714 277 K HN 0.394 nan 8.250 nan 0.000 0.440 278 G N 0.549 109.252 108.800 -0.160 0.000 2.421 278 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.217 278 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.217 278 G C 1.351 176.201 174.900 -0.083 0.000 1.143 278 G CA 0.749 45.787 45.100 -0.104 0.000 0.784 278 G HN 0.346 nan 8.290 nan 0.000 0.541 279 A N 0.026 122.784 122.820 -0.103 0.000 2.343 279 A HA 0.720 5.037 4.320 -0.005 0.000 0.223 279 A C 2.406 179.939 177.584 -0.084 0.000 1.214 279 A CA 1.197 53.189 52.037 -0.074 0.000 0.900 279 A CB -0.083 18.868 19.000 -0.082 0.000 0.942 279 A HN 0.493 nan 8.150 nan 0.000 0.507 280 A N 0.139 122.861 122.820 -0.163 0.000 1.884 280 A HA -0.188 4.129 4.320 -0.005 0.000 0.219 280 A C 1.944 179.582 177.584 0.089 0.000 1.197 280 A CA 1.883 53.813 52.037 -0.178 0.000 0.637 280 A CB -0.917 17.720 19.000 -0.605 0.000 0.827 280 A HN 0.889 nan 8.150 nan 0.000 0.450 281 F N 0.912 120.869 119.950 0.011 0.000 2.126 281 F HA -0.175 4.349 4.527 -0.005 0.000 0.299 281 F C 2.180 178.010 175.800 0.050 0.000 1.096 281 F CA 2.252 60.373 58.000 0.202 0.000 1.255 281 F CB -0.278 38.843 39.000 0.202 0.000 0.997 281 F HN 0.396 nan 8.300 nan 0.000 0.479 282 E N 0.178 120.409 120.200 0.052 0.000 2.051 282 E HA -0.219 4.128 4.350 -0.005 0.000 0.192 282 E C 2.109 178.598 176.600 -0.185 0.000 0.991 282 E CA 1.513 57.849 56.400 -0.106 0.000 0.799 282 E CB -0.350 29.347 29.700 -0.005 0.000 0.748 282 E HN 0.353 nan 8.360 nan 0.000 0.449 283 L N 0.535 121.663 121.223 -0.159 0.000 2.141 283 L HA -0.152 4.185 4.340 -0.005 0.000 0.209 283 L C 2.504 179.178 176.870 -0.327 0.000 1.094 283 L CA 1.092 55.789 54.840 -0.239 0.000 0.763 283 L CB -0.565 41.339 42.059 -0.259 0.000 0.908 283 L HN 0.321 nan 8.230 nan 0.000 0.437 284 C N -0.823 118.302 119.300 -0.291 0.000 2.446 284 C HA -0.141 4.316 4.460 -0.005 0.000 0.277 284 C C 2.885 177.648 174.990 -0.378 0.000 1.275 284 C CA 0.535 59.303 59.018 -0.417 0.000 1.727 284 C CB -0.575 26.994 27.740 -0.285 0.000 2.010 284 C HN 0.535 nan 8.230 nan 0.000 0.486 285 Q N 0.506 120.120 119.800 -0.311 0.000 2.119 285 Q HA -0.008 4.329 4.340 -0.005 0.000 0.201 285 Q C 2.262 178.324 176.000 0.104 0.000 0.972 285 Q CA 1.307 57.056 55.803 -0.090 0.000 0.847 285 Q CB -0.559 27.939 28.738 -0.401 0.000 0.903 285 Q HN 0.699 nan 8.270 nan 0.000 0.433 286 L N 0.006 121.218 121.223 -0.018 0.000 2.093 286 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 286 L C 2.607 179.461 176.870 -0.028 0.000 1.085 286 L CA 1.109 56.006 54.840 0.095 0.000 0.755 286 L CB -0.261 41.825 42.059 0.044 0.000 0.904 286 L HN 0.159 nan 8.230 nan 0.000 0.435 287 R N -0.735 119.602 120.500 -0.272 0.000 2.073 287 R HA -0.098 4.239 4.340 -0.005 0.000 0.229 287 R C 2.314 178.570 176.300 -0.074 0.000 1.120 287 R CA 1.319 57.142 56.100 -0.461 0.000 0.967 287 R CB -0.349 29.263 30.300 -1.148 0.000 0.862 287 R HN 0.219 nan 8.270 nan 0.000 0.436 288 F N 1.200 121.173 119.950 0.039 0.000 2.202 288 F HA -0.225 4.299 4.527 -0.005 0.000 0.301 288 F C 2.429 178.489 175.800 0.434 0.000 1.082 288 F CA 0.783 58.925 58.000 0.237 0.000 1.313 288 F CB -0.200 38.810 39.000 0.016 0.000 1.024 288 F HN 0.187 nan 8.300 nan 0.000 0.495 289 N N 0.450 119.506 118.700 0.594 0.000 2.289 289 N HA -0.175 4.562 4.740 -0.005 0.000 0.184 289 N C 1.813 177.506 175.510 0.306 0.000 1.016 289 N CA 1.799 55.185 53.050 0.560 0.000 0.872 289 N CB -0.102 38.649 38.487 0.440 0.000 0.973 289 N HN 0.327 nan 8.380 nan 0.000 0.433 290 T N -1.679 112.916 114.554 0.067 0.000 3.035 290 T HA -0.046 4.301 4.350 -0.005 0.000 0.268 290 T C 1.721 176.506 174.700 0.141 0.000 1.109 290 T CA 1.163 63.224 62.100 -0.066 0.000 1.119 290 T CB -0.313 68.413 68.868 -0.236 0.000 0.900 290 T HN 0.101 nan 8.240 nan 0.000 0.503 291 V N -2.757 117.348 119.914 0.317 0.000 3.483 291 V HA 0.503 4.621 4.120 -0.005 0.000 0.301 291 V C 0.293 176.546 176.094 0.265 0.000 1.389 291 V CA -1.176 61.310 62.300 0.310 0.000 1.101 291 V CB -1.294 30.803 31.823 0.456 0.000 0.971 291 V HN 0.286 nan 8.190 nan 0.000 0.434 292 F N 3.534 123.505 119.950 0.034 0.000 2.467 292 F HA 0.522 5.047 4.527 -0.004 0.000 0.362 292 F C 0.305 175.942 175.800 -0.272 0.000 1.090 292 F CA -1.114 56.691 58.000 -0.325 0.000 1.202 292 F CB 0.646 39.423 39.000 -0.371 0.000 1.113 292 F HN 0.214 nan 8.300 nan 0.000 0.541 293 N N 4.981 123.100 118.700 -0.967 0.000 2.546 293 N HA 0.294 5.032 4.740 -0.005 0.000 0.238 293 N C 0.318 175.106 175.510 -1.205 0.000 0.984 293 N CA 0.166 52.762 53.050 -0.757 0.000 0.935 293 N CB 1.462 39.687 38.487 -0.436 0.000 1.122 293 N HN 0.755 nan 8.380 nan 0.000 0.510 294 A N 3.455 125.681 122.820 -0.991 0.000 2.121 294 A HA -0.080 4.238 4.320 -0.005 0.000 0.218 294 A C 1.538 178.967 177.584 -0.257 0.000 1.154 294 A CA 0.903 52.487 52.037 -0.755 0.000 0.679 294 A CB -0.071 18.779 19.000 -0.250 0.000 0.795 294 A HN 0.743 nan 8.150 nan 0.000 0.458 295 E N 0.045 120.105 120.200 -0.232 0.000 2.285 295 E HA -0.096 4.251 4.350 -0.005 0.000 0.194 295 E C 1.566 178.100 176.600 -0.110 0.000 0.997 295 E CA 1.536 57.872 56.400 -0.107 0.000 0.845 295 E CB -0.921 28.729 29.700 -0.083 0.000 0.782 295 E HN 0.698 nan 8.360 nan 0.000 0.491 296 T N -3.162 111.271 114.554 -0.201 0.000 3.010 296 T HA 0.380 4.727 4.350 -0.005 0.000 0.257 296 T C 1.367 175.968 174.700 -0.166 0.000 1.020 296 T CA 0.375 62.383 62.100 -0.153 0.000 0.938 296 T CB 0.301 69.083 68.868 -0.143 0.000 1.049 296 T HN 0.237 nan 8.240 nan 0.000 0.522 297 G N 1.419 110.039 108.800 -0.301 0.000 2.273 297 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.280 297 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.280 297 G C -0.046 174.696 174.900 -0.264 0.000 1.047 297 G CA 0.341 45.307 45.100 -0.224 0.000 0.869 297 G HN 0.779 nan 8.290 nan 0.000 0.502 298 T N 0.122 114.390 114.554 -0.477 0.000 2.861 298 T HA 0.513 4.861 4.350 -0.005 0.000 0.287 298 T C -0.238 174.310 174.700 -0.254 0.000 1.003 298 T CA -0.556 61.413 62.100 -0.218 0.000 0.977 298 T CB 1.299 70.099 68.868 -0.113 0.000 0.996 298 T HN 0.289 nan 8.240 nan 0.000 0.448 299 W N 2.786 124.167 121.300 0.135 0.000 2.342 299 W HA 0.295 4.953 4.660 -0.004 0.000 0.310 299 W C 0.084 176.646 176.519 0.071 0.000 1.128 299 W CA -0.567 56.867 57.345 0.148 0.000 1.322 299 W CB 0.412 29.912 29.460 0.067 0.000 1.251 299 W HN 0.695 nan 8.180 nan 0.000 0.439 300 E N 2.465 122.779 120.200 0.190 0.000 1.936 300 E HA 0.157 4.504 4.350 -0.005 0.000 0.267 300 E C -0.379 176.264 176.600 0.073 0.000 1.076 300 E CA -0.205 56.242 56.400 0.077 0.000 0.870 300 E CB 0.374 30.092 29.700 0.029 0.000 1.093 300 E HN 0.170 nan 8.360 nan 0.000 0.411 301 C N 3.908 123.155 119.300 -0.087 0.000 2.379 301 C HA 0.444 4.902 4.460 -0.005 0.000 0.476 301 C C 1.430 176.314 174.990 -0.178 0.000 1.068 301 C CA -0.228 58.516 59.018 -0.457 0.000 1.406 301 C CB -1.536 25.496 27.740 -1.182 0.000 1.496 301 C HN 1.067 nan 8.230 nan 0.000 0.551 302 G N 2.920 111.782 108.800 0.103 0.000 2.565 302 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.295 302 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.295 302 G C 0.996 175.925 174.900 0.048 0.000 1.165 302 G CA 0.366 45.549 45.100 0.137 0.000 0.977 302 G HN 0.557 nan 8.290 nan 0.000 0.546 303 R N -0.073 120.461 120.500 0.057 0.000 2.299 303 R HA 0.332 4.669 4.340 -0.005 0.000 0.197 303 R C 0.952 177.240 176.300 -0.020 0.000 0.971 303 R CA 0.152 56.272 56.100 0.032 0.000 1.030 303 R CB -0.048 30.292 30.300 0.065 0.000 0.932 303 R HN 0.360 nan 8.270 nan 0.000 0.477 304 L N 0.188 121.359 121.223 -0.087 0.000 2.331 304 L HA 0.311 4.649 4.340 -0.005 0.000 0.275 304 L C -0.295 176.375 176.870 -0.333 0.000 1.022 304 L CA -0.358 54.337 54.840 -0.242 0.000 0.812 304 L CB 2.120 44.000 42.059 -0.298 0.000 1.257 304 L HN -0.111 nan 8.230 nan 0.000 0.435 305 S N 0.915 116.342 115.700 -0.456 0.000 2.549 305 S HA 0.618 5.085 4.470 -0.005 0.000 0.280 305 S C -1.648 172.627 174.600 -0.542 0.000 1.109 305 S CA -0.453 57.541 58.200 -0.343 0.000 0.905 305 S CB 1.415 64.530 63.200 -0.142 0.000 1.081 305 S HN 0.289 nan 8.310 nan 0.000 0.477 306 Y N 0.652 121.006 120.300 0.090 0.000 2.332 306 Y HA 0.482 5.029 4.550 -0.005 0.000 0.326 306 Y C -0.031 176.015 175.900 0.243 0.000 0.978 306 Y CA -0.813 57.367 58.100 0.134 0.000 1.205 306 Y CB 1.314 39.821 38.460 0.079 0.000 1.131 306 Y HN 0.618 nan 8.280 nan 0.000 0.462 307 C N 5.908 125.365 119.300 0.262 0.000 2.298 307 C HA 0.556 5.013 4.460 -0.005 0.000 0.323 307 C C -0.309 174.812 174.990 0.218 0.000 1.284 307 C CA -0.920 58.214 59.018 0.193 0.000 1.577 307 C CB -0.694 27.098 27.740 0.087 0.000 2.249 307 C HN 0.724 nan 8.230 nan 0.000 0.497 308 L N 5.766 127.136 121.223 0.244 0.000 2.540 308 L HA 0.182 4.519 4.340 -0.005 0.000 0.276 308 L C 0.935 177.895 176.870 0.149 0.000 1.212 308 L CA 1.066 56.051 54.840 0.243 0.000 0.893 308 L CB -0.194 42.023 42.059 0.263 0.000 1.138 308 L HN 0.746 nan 8.230 nan 0.000 0.491 317 Q N 0.718 120.515 119.800 -0.006 0.000 2.269 317 Q HA 0.041 4.379 4.340 -0.005 0.000 0.201 317 Q C 1.733 177.751 176.000 0.029 0.000 0.946 317 Q CA 0.591 56.401 55.803 0.013 0.000 0.877 317 Q CB 0.353 29.101 28.738 0.017 0.000 0.963 317 Q HN 0.399 nan 8.270 nan 0.000 0.472 318 L N 0.373 121.612 121.223 0.027 0.000 2.027 318 L HA -0.193 4.145 4.340 -0.005 0.000 0.206 318 L C 2.103 179.016 176.870 0.071 0.000 1.074 318 L CA 0.495 55.375 54.840 0.067 0.000 0.745 318 L CB -0.461 41.644 42.059 0.076 0.000 0.898 318 L HN 0.273 nan 8.230 nan 0.000 0.433 319 L N -0.035 121.194 121.223 0.009 0.000 2.450 319 L HA -0.221 4.116 4.340 -0.005 0.000 0.225 319 L C 2.349 179.256 176.870 0.062 0.000 1.145 319 L CA 1.510 56.365 54.840 0.025 0.000 0.801 319 L CB -1.146 40.897 42.059 -0.027 0.000 0.924 319 L HN 0.308 nan 8.230 nan 0.000 0.447 320 L N -0.712 120.546 121.223 0.057 0.000 2.109 320 L HA -0.103 4.234 4.340 -0.005 0.000 0.207 320 L C 1.050 177.972 176.870 0.086 0.000 1.086 320 L CA 0.372 55.248 54.840 0.060 0.000 0.760 320 L CB -0.270 41.816 42.059 0.045 0.000 0.910 320 L HN 0.222 nan 8.230 nan 0.000 0.437 321 E N 1.090 121.357 120.200 0.110 0.000 2.265 321 E HA 0.043 4.391 4.350 -0.005 0.000 0.272 321 E C -1.782 174.926 176.600 0.179 0.000 1.067 321 E CA -1.982 54.503 56.400 0.141 0.000 0.900 321 E CB 1.138 30.933 29.700 0.158 0.000 1.017 321 E HN -0.075 nan 8.360 nan 0.000 0.431 322 P HA -0.210 nan 4.420 nan 0.000 0.216 322 P C 1.272 178.721 177.300 0.247 0.000 1.150 322 P CA 1.512 64.728 63.100 0.194 0.000 0.843 322 P CB 0.006 31.810 31.700 0.173 0.000 0.787 323 M N -1.520 118.239 119.600 0.266 0.000 2.175 323 M HA -0.115 4.362 4.480 -0.005 0.000 0.264 323 M C 1.732 178.263 176.300 0.385 0.000 1.063 323 M CA 1.688 57.143 55.300 0.258 0.000 1.119 323 M CB -0.418 32.273 32.600 0.152 0.000 1.377 323 M HN -0.146 nan 8.290 nan 0.000 0.415 324 L N -0.493 120.940 121.223 0.351 0.000 2.072 324 L HA -0.165 4.172 4.340 -0.005 0.000 0.205 324 L C 2.470 179.607 176.870 0.445 0.000 1.079 324 L CA 1.220 56.305 54.840 0.408 0.000 0.752 324 L CB -0.904 41.391 42.059 0.394 0.000 0.906 324 L HN 0.317 nan 8.230 nan 0.000 0.436 325 K N 0.536 121.139 120.400 0.339 0.000 2.097 325 K HA -0.238 4.079 4.320 -0.005 0.000 0.206 325 K C 2.229 178.979 176.600 0.250 0.000 1.049 325 K CA 1.436 57.892 56.287 0.281 0.000 0.933 325 K CB -0.219 32.394 32.500 0.187 0.000 0.717 325 K HN 0.127 nan 8.250 nan 0.000 0.442 326 F N 1.719 121.730 119.950 0.102 0.000 2.095 326 F HA -0.256 4.268 4.527 -0.004 0.000 0.298 326 F C 2.206 177.952 175.800 -0.089 0.000 1.104 326 F CA 1.745 59.740 58.000 -0.008 0.000 1.232 326 F CB -0.287 38.669 39.000 -0.073 0.000 0.987 326 F HN 0.169 nan 8.300 nan 0.000 0.475 327 H N -1.270 117.790 119.070 -0.016 0.000 2.353 327 H HA -0.160 4.393 4.556 -0.005 0.000 0.300 327 H C 2.232 177.396 175.328 -0.273 0.000 1.090 327 H CA 2.253 58.107 56.048 -0.323 0.000 1.327 327 H CB -0.848 28.475 29.762 -0.732 0.000 1.383 327 H HN 0.380 nan 8.280 nan 0.000 0.508 328 Y N 0.352 120.690 120.300 0.064 0.000 2.145 328 Y HA -0.197 4.351 4.550 -0.004 0.000 0.286 328 Y C 3.016 178.943 175.900 0.046 0.000 1.145 328 Y CA 1.061 59.261 58.100 0.167 0.000 1.148 328 Y CB -0.187 38.367 38.460 0.157 0.000 0.981 328 Y HN 0.065 nan 8.280 nan 0.000 0.507 329 M N -1.287 118.372 119.600 0.098 0.000 2.132 329 M HA -0.188 4.289 4.480 -0.005 0.000 0.263 329 M C 2.143 178.379 176.300 -0.107 0.000 1.065 329 M CA 1.344 56.642 55.300 -0.004 0.000 1.122 329 M CB -0.419 32.158 32.600 -0.038 0.000 1.365 329 M HN 0.313 nan 8.290 nan 0.000 0.411 330 L N 0.643 121.688 121.223 -0.297 0.000 2.056 330 L HA -0.147 4.190 4.340 -0.005 0.000 0.207 330 L C 2.282 179.100 176.870 -0.086 0.000 1.078 330 L CA 1.919 56.571 54.840 -0.313 0.000 0.749 330 L CB -0.648 41.042 42.059 -0.614 0.000 0.901 330 L HN 0.066 nan 8.230 nan 0.000 0.433 331 K N 0.008 120.418 120.400 0.016 0.000 2.103 331 K HA -0.211 4.106 4.320 -0.005 0.000 0.207 331 K C 2.204 178.860 176.600 0.094 0.000 1.048 331 K CA 1.546 57.913 56.287 0.134 0.000 0.930 331 K CB -0.234 32.390 32.500 0.205 0.000 0.716 331 K HN 0.218 nan 8.250 nan 0.000 0.444 332 K N 0.082 120.528 120.400 0.075 0.000 2.280 332 K HA -0.041 4.277 4.320 -0.005 0.000 0.202 332 K C 1.563 178.193 176.600 0.049 0.000 1.047 332 K CA 0.845 57.174 56.287 0.070 0.000 0.942 332 K CB -0.024 32.524 32.500 0.079 0.000 0.739 332 K HN 0.188 nan 8.250 nan 0.000 0.457 333 L N 0.654 121.887 121.223 0.016 0.000 2.465 333 L HA -0.079 4.258 4.340 -0.005 0.000 0.224 333 L C 0.307 177.184 176.870 0.012 0.000 1.145 333 L CA 0.502 55.343 54.840 0.002 0.000 0.834 333 L CB -0.329 41.695 42.059 -0.059 0.000 0.944 333 L HN 0.280 nan 8.230 nan 0.000 0.451 334 Q N 0.947 120.773 119.800 0.043 0.000 2.443 334 Q HA -0.190 4.147 4.340 -0.005 0.000 0.337 334 Q C -0.380 175.654 176.000 0.056 0.000 1.401 334 Q CA 0.250 56.103 55.803 0.083 0.000 0.943 334 Q CB -1.595 27.201 28.738 0.097 0.000 1.177 334 Q HN 0.481 nan 8.270 nan 0.000 0.394 335 L N 0.500 121.709 121.223 -0.023 0.000 2.452 335 L HA 0.174 4.512 4.340 -0.005 0.000 0.267 335 L C 1.122 178.083 176.870 0.152 0.000 1.188 335 L CA -0.066 54.691 54.840 -0.140 0.000 0.821 335 L CB 0.321 42.024 42.059 -0.593 0.000 1.102 335 L HN 0.322 nan 8.230 nan 0.000 0.470 336 H N 0.817 119.913 119.070 0.043 0.000 2.546 336 H HA 0.051 4.604 4.556 -0.005 0.000 0.365 336 H C 0.476 175.910 175.328 0.177 0.000 1.220 336 H CA -0.977 55.143 56.048 0.120 0.000 1.386 336 H CB 1.369 31.210 29.762 0.132 0.000 1.510 336 H HN 0.573 nan 8.280 nan 0.000 0.591 337 E N 1.764 122.149 120.200 0.307 0.000 2.097 337 E HA -0.200 4.147 4.350 -0.005 0.000 0.196 337 E C 1.734 178.436 176.600 0.171 0.000 1.000 337 E CA 1.346 57.895 56.400 0.250 0.000 0.804 337 E CB -0.064 29.720 29.700 0.140 0.000 0.740 337 E HN 0.617 nan 8.360 nan 0.000 0.454 338 E N 0.890 121.130 120.200 0.067 0.000 2.110 338 E HA -0.160 4.187 4.350 -0.005 0.000 0.193 338 E C 1.985 178.462 176.600 -0.206 0.000 0.988 338 E CA 1.110 57.434 56.400 -0.128 0.000 0.804 338 E CB -0.109 29.351 29.700 -0.400 0.000 0.745 338 E HN 0.361 nan 8.360 nan 0.000 0.458 339 E N -0.732 119.341 120.200 -0.212 0.000 2.107 339 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 339 E C 1.730 178.256 176.600 -0.123 0.000 0.982 339 E CA 0.732 57.008 56.400 -0.207 0.000 0.809 339 E CB -0.154 29.409 29.700 -0.229 0.000 0.756 339 E HN 0.357 nan 8.360 nan 0.000 0.459 340 Y N 0.090 120.373 120.300 -0.027 0.000 2.145 340 Y HA -0.234 4.313 4.550 -0.005 0.000 0.286 340 Y C 2.433 178.305 175.900 -0.046 0.000 1.145 340 Y CA 0.975 59.064 58.100 -0.018 0.000 1.148 340 Y CB -0.265 38.204 38.460 0.015 0.000 0.981 340 Y HN -0.053 nan 8.280 nan 0.000 0.507 341 V N 0.099 120.092 119.914 0.133 0.000 2.515 341 V HA -0.260 3.857 4.120 -0.005 0.000 0.250 341 V C 2.000 178.127 176.094 0.054 0.000 1.058 341 V CA 1.621 63.965 62.300 0.074 0.000 1.064 341 V CB -0.448 31.449 31.823 0.125 0.000 0.675 341 V HN 0.407 nan 8.190 nan 0.000 0.461 342 L N -1.314 119.921 121.223 0.020 0.000 2.093 342 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 342 L C 2.525 179.403 176.870 0.014 0.000 1.085 342 L CA 1.875 56.723 54.840 0.014 0.000 0.755 342 L CB -0.374 41.700 42.059 0.027 0.000 0.904 342 L HN 0.313 nan 8.230 nan 0.000 0.435 343 M N -1.032 118.574 119.600 0.010 0.000 2.117 343 M HA -0.274 4.203 4.480 -0.005 0.000 0.262 343 M C 2.355 178.659 176.300 0.008 0.000 1.065 343 M CA 1.818 57.125 55.300 0.013 0.000 1.114 343 M CB -0.263 32.339 32.600 0.004 0.000 1.361 343 M HN 0.277 nan 8.290 nan 0.000 0.408 344 Q N -0.373 119.419 119.800 -0.012 0.000 2.096 344 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 344 Q C 2.176 178.182 176.000 0.010 0.000 0.982 344 Q CA 1.755 57.525 55.803 -0.056 0.000 0.850 344 Q CB -0.295 28.309 28.738 -0.224 0.000 0.901 344 Q HN 0.595 nan 8.270 nan 0.000 0.422 345 A N 0.759 123.565 122.820 -0.022 0.000 1.902 345 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 345 A C 2.033 179.606 177.584 -0.018 0.000 1.181 345 A CA 1.179 53.100 52.037 -0.193 0.000 0.623 345 A CB -0.613 17.807 19.000 -0.967 0.000 0.818 345 A HN 0.303 nan 8.150 nan 0.000 0.443 346 I N -0.587 119.996 120.570 0.022 0.000 2.179 346 I HA -0.232 3.936 4.170 -0.005 0.000 0.242 346 I C 2.873 179.062 176.117 0.119 0.000 1.088 346 I CA 1.560 62.943 61.300 0.138 0.000 1.357 346 I CB -0.288 37.787 38.000 0.125 0.000 1.051 346 I HN 0.433 nan 8.210 nan 0.000 0.409 347 S N 1.074 116.809 115.700 0.059 0.000 2.348 347 S HA -0.207 4.260 4.470 -0.005 0.000 0.221 347 S C 2.095 176.706 174.600 0.018 0.000 1.033 347 S CA 1.441 59.660 58.200 0.030 0.000 1.010 347 S CB -0.446 62.751 63.200 -0.004 0.000 0.891 347 S HN 0.321 nan 8.310 nan 0.000 0.442 348 L N 0.680 121.897 121.223 -0.010 0.000 2.013 348 L HA 0.131 4.469 4.340 -0.005 0.000 0.212 348 L C 0.765 177.539 176.870 -0.159 0.000 1.073 348 L CA 1.787 56.553 54.840 -0.123 0.000 0.753 348 L CB -0.900 41.024 42.059 -0.225 0.000 0.890 348 L HN 0.417 nan 8.230 nan 0.000 0.432 349 F N 0.147 120.137 119.950 0.067 0.000 2.871 349 F HA 0.256 4.781 4.527 -0.004 0.000 0.317 349 F C 0.844 176.678 175.800 0.057 0.000 1.193 349 F CA -0.301 57.762 58.000 0.104 0.000 1.311 349 F CB -0.512 38.600 39.000 0.187 0.000 1.380 349 F HN -0.139 nan 8.300 nan 0.000 0.557 350 S N 3.514 119.290 115.700 0.126 0.000 2.399 350 S HA 0.127 4.595 4.470 -0.005 0.000 0.301 350 S C -1.274 173.344 174.600 0.029 0.000 1.093 350 S CA -1.065 57.178 58.200 0.071 0.000 1.077 350 S CB 0.803 64.029 63.200 0.044 0.000 0.980 350 S HN 0.214 nan 8.310 nan 0.000 0.494 351 P HA -0.114 nan 4.420 nan 0.000 0.225 351 P C 0.414 177.703 177.300 -0.020 0.000 1.148 351 P CA 0.998 63.991 63.100 -0.179 0.000 0.779 351 P CB 0.023 31.377 31.700 -0.577 0.000 0.780 352 D N -1.643 118.794 120.400 0.063 0.000 2.358 352 D HA 0.029 4.667 4.640 -0.005 0.000 0.224 352 D C 0.480 176.828 176.300 0.080 0.000 1.123 352 D CA -0.289 53.797 54.000 0.143 0.000 0.833 352 D CB -0.134 40.750 40.800 0.141 0.000 0.946 352 D HN -0.058 nan 8.370 nan 0.000 0.505 353 R N 1.390 121.920 120.500 0.050 0.000 2.641 353 R HA 0.314 4.651 4.340 -0.005 0.000 0.269 353 R C -2.294 174.017 176.300 0.020 0.000 1.074 353 R CA -1.798 54.313 56.100 0.018 0.000 1.133 353 R CB -0.559 29.736 30.300 -0.008 0.000 1.029 353 R HN 0.070 nan 8.270 nan 0.000 0.488 354 P HA 0.043 nan 4.420 nan 0.000 0.264 354 P C 0.613 177.908 177.300 -0.009 0.000 1.193 354 P CA 0.753 63.854 63.100 0.001 0.000 0.763 354 P CB 0.459 32.155 31.700 -0.007 0.000 0.810 355 G N 1.316 110.116 108.800 -0.000 0.000 2.176 355 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.253 355 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.253 355 G C 0.128 175.026 174.900 -0.004 0.000 0.979 355 G CA -0.149 44.947 45.100 -0.007 0.000 0.641 355 G HN 0.527 nan 8.290 nan 0.000 0.530 356 V N 1.760 121.684 119.914 0.016 0.000 2.572 356 V HA 0.340 4.457 4.120 -0.005 0.000 0.291 356 V C 1.735 177.858 176.094 0.048 0.000 1.039 356 V CA 0.357 62.675 62.300 0.029 0.000 1.055 356 V CB 1.431 33.286 31.823 0.054 0.000 0.969 356 V HN 0.267 nan 8.190 nan 0.000 0.482 357 L N 2.766 124.007 121.223 0.031 0.000 2.349 357 L HA 0.144 4.481 4.340 -0.005 0.000 0.200 357 L C 1.359 178.262 176.870 0.055 0.000 1.064 357 L CA 0.403 55.263 54.840 0.034 0.000 0.821 357 L CB -0.082 41.983 42.059 0.011 0.000 1.027 357 L HN 0.627 nan 8.230 nan 0.000 0.476 358 Q N 0.375 120.202 119.800 0.045 0.000 3.179 358 Q HA -0.059 4.278 4.340 -0.005 0.000 0.328 358 Q C 0.746 176.797 176.000 0.085 0.000 1.336 358 Q CA 0.112 55.947 55.803 0.053 0.000 0.939 358 Q CB -0.068 28.686 28.738 0.026 0.000 1.658 358 Q HN 0.429 nan 8.270 nan 0.000 0.486 359 H N 1.463 120.543 119.070 0.018 0.000 2.353 359 H HA -0.222 4.331 4.556 -0.005 0.000 0.298 359 H C 2.234 177.582 175.328 0.033 0.000 1.103 359 H CA 2.456 58.520 56.048 0.027 0.000 1.293 359 H CB 0.404 30.178 29.762 0.019 0.000 1.372 359 H HN 0.293 nan 8.280 nan 0.000 0.501 360 R N -0.186 120.400 120.500 0.144 0.000 2.075 360 R HA -0.064 4.274 4.340 -0.005 0.000 0.232 360 R C 2.168 178.477 176.300 0.015 0.000 1.126 360 R CA 1.521 57.672 56.100 0.086 0.000 0.963 360 R CB -0.588 29.767 30.300 0.093 0.000 0.858 360 R HN 0.268 nan 8.270 nan 0.000 0.435 361 V N 0.023 119.950 119.914 0.022 0.000 2.358 361 V HA -0.190 3.927 4.120 -0.005 0.000 0.246 361 V C 2.238 178.338 176.094 0.010 0.000 1.047 361 V CA 1.646 63.953 62.300 0.012 0.000 1.035 361 V CB -0.082 31.757 31.823 0.027 0.000 0.658 361 V HN 0.236 nan 8.190 nan 0.000 0.452 362 V N 0.238 120.167 119.914 0.025 0.000 2.307 362 V HA -0.248 3.869 4.120 -0.005 0.000 0.245 362 V C 2.398 178.500 176.094 0.014 0.000 1.045 362 V CA 2.253 64.605 62.300 0.086 0.000 1.024 362 V CB -0.678 31.196 31.823 0.085 0.000 0.651 362 V HN 0.622 nan 8.190 nan 0.000 0.449 363 D N 0.031 120.368 120.400 -0.104 0.000 2.116 363 D HA -0.241 4.396 4.640 -0.005 0.000 0.193 363 D C 2.248 178.515 176.300 -0.055 0.000 0.998 363 D CA 1.825 55.757 54.000 -0.113 0.000 0.836 363 D CB -0.127 40.567 40.800 -0.177 0.000 0.951 363 D HN 0.555 nan 8.370 nan 0.000 0.449 364 Q N -0.583 119.181 119.800 -0.060 0.000 2.119 364 Q HA -0.046 4.291 4.340 -0.005 0.000 0.201 364 Q C 2.598 178.502 176.000 -0.160 0.000 0.972 364 Q CA 0.642 56.395 55.803 -0.083 0.000 0.847 364 Q CB 0.015 28.710 28.738 -0.071 0.000 0.903 364 Q HN 0.364 nan 8.270 nan 0.000 0.433 365 L N 0.543 121.651 121.223 -0.191 0.000 2.046 365 L HA -0.239 4.098 4.340 -0.005 0.000 0.208 365 L C 2.697 179.372 176.870 -0.324 0.000 1.077 365 L CA 1.325 55.915 54.840 -0.417 0.000 0.747 365 L CB -0.408 41.368 42.059 -0.472 0.000 0.896 365 L HN 0.324 nan 8.230 nan 0.000 0.432 366 Q N 0.128 119.910 119.800 -0.030 0.000 2.096 366 Q HA -0.297 4.040 4.340 -0.005 0.000 0.204 366 Q C 2.138 178.180 176.000 0.069 0.000 0.982 366 Q CA 2.120 58.008 55.803 0.142 0.000 0.850 366 Q CB -0.042 28.786 28.738 0.149 0.000 0.901 366 Q HN 0.514 nan 8.270 nan 0.000 0.422 367 E N -0.078 120.113 120.200 -0.016 0.000 2.077 367 E HA -0.259 4.089 4.350 -0.005 0.000 0.193 367 E C 1.991 178.546 176.600 -0.076 0.000 0.989 367 E CA 1.113 57.505 56.400 -0.014 0.000 0.800 367 E CB -0.037 29.649 29.700 -0.024 0.000 0.746 367 E HN 0.438 nan 8.360 nan 0.000 0.452 368 Q N -0.498 119.174 119.800 -0.214 0.000 2.061 368 Q HA -0.162 4.175 4.340 -0.005 0.000 0.204 368 Q C 2.044 177.863 176.000 -0.301 0.000 0.984 368 Q CA 1.925 57.531 55.803 -0.328 0.000 0.846 368 Q CB -0.159 28.224 28.738 -0.592 0.000 0.902 368 Q HN 0.380 nan 8.270 nan 0.000 0.421 369 F N -0.167 119.691 119.950 -0.154 0.000 2.134 369 F HA -0.210 4.314 4.527 -0.005 0.000 0.299 369 F C 2.385 178.191 175.800 0.011 0.000 1.097 369 F CA 0.652 58.598 58.000 -0.090 0.000 1.264 369 F CB -0.233 38.718 39.000 -0.082 0.000 1.001 369 F HN 0.138 nan 8.300 nan 0.000 0.479 370 A N 0.369 123.324 122.820 0.225 0.000 1.933 370 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 370 A C 2.114 179.759 177.584 0.103 0.000 1.175 370 A CA 1.484 53.690 52.037 0.282 0.000 0.628 370 A CB -0.988 18.206 19.000 0.324 0.000 0.814 370 A HN 0.396 nan 8.150 nan 0.000 0.444 371 I N -0.645 119.919 120.570 -0.010 0.000 2.252 371 I HA -0.194 3.973 4.170 -0.005 0.000 0.245 371 I C 2.572 178.639 176.117 -0.083 0.000 1.102 371 I CA 1.631 62.865 61.300 -0.111 0.000 1.385 371 I CB -0.540 37.403 38.000 -0.095 0.000 1.064 371 I HN 0.218 nan 8.210 nan 0.000 0.414 372 T N 1.233 115.776 114.554 -0.019 0.000 2.684 372 T HA -0.199 4.148 4.350 -0.005 0.000 0.267 372 T C 1.862 176.617 174.700 0.091 0.000 1.036 372 T CA 1.496 63.618 62.100 0.036 0.000 1.148 372 T CB -0.344 68.562 68.868 0.063 0.000 0.863 372 T HN 0.180 nan 8.240 nan 0.000 0.436 373 L N 1.451 122.743 121.223 0.115 0.000 2.046 373 L HA 0.025 4.363 4.340 -0.005 0.000 0.208 373 L C 2.324 179.263 176.870 0.115 0.000 1.077 373 L CA 1.895 56.834 54.840 0.164 0.000 0.747 373 L CB -0.627 41.589 42.059 0.261 0.000 0.896 373 L HN 0.102 nan 8.230 nan 0.000 0.432 374 K N -1.018 119.274 120.400 -0.179 0.000 2.032 374 K HA -0.156 4.161 4.320 -0.005 0.000 0.209 374 K C 1.981 178.482 176.600 -0.164 0.000 1.048 374 K CA 1.796 57.792 56.287 -0.485 0.000 0.927 374 K CB -0.118 31.776 32.500 -1.011 0.000 0.712 374 K HN 0.432 nan 8.250 nan 0.000 0.441 375 S N 0.026 115.668 115.700 -0.097 0.000 2.383 375 S HA -0.158 4.309 4.470 -0.005 0.000 0.227 375 S C 1.611 176.223 174.600 0.019 0.000 1.026 375 S CA 1.113 59.290 58.200 -0.038 0.000 0.981 375 S CB -0.526 62.657 63.200 -0.029 0.000 0.818 375 S HN 0.437 nan 8.310 nan 0.000 0.472 376 Y N 2.313 122.600 120.300 -0.022 0.000 2.114 376 Y HA -0.189 4.358 4.550 -0.004 0.000 0.282 376 Y C 1.890 177.789 175.900 -0.002 0.000 1.165 376 Y CA 1.367 59.472 58.100 0.009 0.000 1.148 376 Y CB -0.434 38.048 38.460 0.037 0.000 0.972 376 Y HN 0.171 nan 8.280 nan 0.000 0.504 377 I N 0.052 120.716 120.570 0.157 0.000 2.179 377 I HA -0.287 3.881 4.170 -0.005 0.000 0.242 377 I C 2.320 178.414 176.117 -0.038 0.000 1.088 377 I CA 1.769 63.105 61.300 0.060 0.000 1.357 377 I CB -0.451 37.628 38.000 0.132 0.000 1.051 377 I HN 0.269 nan 8.210 nan 0.000 0.409 378 E N 0.022 120.201 120.200 -0.035 0.000 2.085 378 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 378 E C 2.266 178.826 176.600 -0.068 0.000 0.994 378 E CA 1.732 58.105 56.400 -0.045 0.000 0.801 378 E CB -0.065 29.604 29.700 -0.052 0.000 0.743 378 E HN 0.563 nan 8.360 nan 0.000 0.453 379 C N 0.516 119.752 119.300 -0.108 0.000 2.485 379 C HA 0.088 4.545 4.460 -0.005 0.000 0.278 379 C C 1.788 176.676 174.990 -0.170 0.000 1.356 379 C CA -0.042 58.901 59.018 -0.125 0.000 1.747 379 C CB -0.561 27.106 27.740 -0.123 0.000 2.001 379 C HN 0.405 nan 8.230 nan 0.000 0.501 380 N N 0.527 119.057 118.700 -0.282 0.000 2.205 380 N HA 0.143 4.880 4.740 -0.005 0.000 0.201 380 N C 0.105 175.529 175.510 -0.144 0.000 1.128 380 N CA 0.243 53.120 53.050 -0.288 0.000 0.867 380 N CB 0.549 38.653 38.487 -0.639 0.000 0.996 380 N HN 0.573 nan 8.380 nan 0.000 0.503 381 R N 1.039 121.472 120.500 -0.112 0.000 2.621 381 R HA 0.394 4.731 4.340 -0.005 0.000 0.292 381 R C -2.631 173.715 176.300 0.077 0.000 0.969 381 R CA -1.623 54.440 56.100 -0.062 0.000 0.887 381 R CB 1.687 31.831 30.300 -0.259 0.000 1.180 381 R HN -0.104 nan 8.270 nan 0.000 0.450 382 P HA -0.148 nan 4.420 nan 0.000 0.263 382 P C -0.267 177.108 177.300 0.124 0.000 1.175 382 P CA 0.168 63.349 63.100 0.136 0.000 0.761 382 P CB 0.466 32.253 31.700 0.145 0.000 0.794 383 Q N 5.481 125.304 119.800 0.038 0.000 3.116 383 Q HA -0.145 4.192 4.340 -0.005 0.000 0.549 383 Q C -1.219 174.758 176.000 -0.040 0.000 1.163 383 Q CA -0.215 55.586 55.803 -0.003 0.000 1.278 383 Q CB -2.249 26.477 28.738 -0.020 0.000 1.604 383 Q HN 0.244 nan 8.270 nan 0.000 0.632 384 P HA -0.414 nan 4.420 nan 0.000 0.238 384 P C 1.124 178.332 177.300 -0.154 0.000 1.108 384 P CA 2.944 65.976 63.100 -0.114 0.000 0.992 384 P CB -0.542 31.104 31.700 -0.090 0.000 0.748 385 A N -1.633 121.076 122.820 -0.186 0.000 1.917 385 A HA -0.242 4.075 4.320 -0.005 0.000 0.219 385 A C 1.708 179.023 177.584 -0.448 0.000 1.182 385 A CA 1.950 53.780 52.037 -0.344 0.000 0.633 385 A CB -1.363 17.348 19.000 -0.481 0.000 0.819 385 A HN 0.376 nan 8.150 nan 0.000 0.448 386 H N -1.891 117.157 119.070 -0.037 0.000 2.488 386 H HA 0.186 4.739 4.556 -0.004 0.000 0.294 386 H C 1.615 176.916 175.328 -0.045 0.000 1.088 386 H CA 0.350 56.386 56.048 -0.020 0.000 1.086 386 H CB -0.081 29.675 29.762 -0.009 0.000 1.569 386 H HN 0.656 nan 8.280 nan 0.000 0.548 387 R N 0.637 121.082 120.500 -0.092 0.000 2.113 387 R HA -0.143 4.194 4.340 -0.005 0.000 0.244 387 R C 0.453 176.603 176.300 -0.251 0.000 1.142 387 R CA 1.657 57.597 56.100 -0.267 0.000 0.953 387 R CB -0.143 29.840 30.300 -0.529 0.000 0.860 387 R HN 0.147 nan 8.270 nan 0.000 0.438 388 F N 0.080 120.079 119.950 0.081 0.000 2.647 388 F HA 0.129 4.654 4.527 -0.005 0.000 0.300 388 F C 1.298 177.157 175.800 0.099 0.000 1.106 388 F CA -0.831 57.223 58.000 0.090 0.000 1.313 388 F CB 0.530 39.563 39.000 0.055 0.000 1.007 388 F HN 0.088 nan 8.300 nan 0.000 0.536 389 L N 0.097 121.471 121.223 0.252 0.000 2.046 389 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 389 L C 2.202 179.180 176.870 0.181 0.000 1.077 389 L CA 1.894 56.849 54.840 0.191 0.000 0.747 389 L CB -0.833 41.329 42.059 0.171 0.000 0.896 389 L HN 0.252 nan 8.230 nan 0.000 0.432 390 F N -0.305 119.702 119.950 0.096 0.000 2.126 390 F HA -0.220 4.304 4.527 -0.005 0.000 0.299 390 F C 2.002 177.851 175.800 0.081 0.000 1.096 390 F CA 1.848 59.895 58.000 0.077 0.000 1.255 390 F CB -0.338 38.711 39.000 0.083 0.000 0.997 390 F HN 0.067 nan 8.300 nan 0.000 0.479 391 L N -0.105 121.135 121.223 0.029 0.000 2.156 391 L HA -0.165 4.173 4.340 -0.005 0.000 0.208 391 L C 2.397 179.197 176.870 -0.116 0.000 1.095 391 L CA 1.221 55.998 54.840 -0.106 0.000 0.770 391 L CB -0.588 41.508 42.059 0.062 0.000 0.914 391 L HN 0.065 nan 8.230 nan 0.000 0.439 392 K N 0.235 120.618 120.400 -0.028 0.000 2.097 392 K HA -0.091 4.226 4.320 -0.005 0.000 0.205 392 K C 2.060 178.612 176.600 -0.081 0.000 1.050 392 K CA 1.144 57.412 56.287 -0.032 0.000 0.938 392 K CB -0.072 32.439 32.500 0.018 0.000 0.718 392 K HN 0.218 nan 8.250 nan 0.000 0.442 393 I N 0.713 121.211 120.570 -0.120 0.000 2.179 393 I HA -0.295 3.872 4.170 -0.005 0.000 0.242 393 I C 2.226 178.238 176.117 -0.175 0.000 1.088 393 I CA 0.950 62.163 61.300 -0.146 0.000 1.357 393 I CB -0.189 37.725 38.000 -0.143 0.000 1.051 393 I HN 0.182 nan 8.210 nan 0.000 0.409 394 M N 0.384 119.796 119.600 -0.313 0.000 2.159 394 M HA -0.141 4.337 4.480 -0.005 0.000 0.263 394 M C 2.546 178.772 176.300 -0.123 0.000 1.063 394 M CA 1.827 56.963 55.300 -0.273 0.000 1.110 394 M CB -1.484 30.866 32.600 -0.417 0.000 1.374 394 M HN 0.299 nan 8.290 nan 0.000 0.411 395 A N -0.162 122.598 122.820 -0.101 0.000 1.930 395 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 395 A C 2.183 179.776 177.584 0.015 0.000 1.175 395 A CA 1.306 53.320 52.037 -0.038 0.000 0.627 395 A CB -0.407 18.572 19.000 -0.035 0.000 0.815 395 A HN 0.363 nan 8.150 nan 0.000 0.443 396 M N -0.422 119.192 119.600 0.024 0.000 2.159 396 M HA -0.041 4.436 4.480 -0.005 0.000 0.263 396 M C 2.101 178.523 176.300 0.203 0.000 1.063 396 M CA 1.214 56.593 55.300 0.131 0.000 1.110 396 M CB -1.340 31.291 32.600 0.052 0.000 1.374 396 M HN 0.388 nan 8.290 nan 0.000 0.411 397 L N -0.754 120.522 121.223 0.089 0.000 2.141 397 L HA -0.174 4.163 4.340 -0.005 0.000 0.209 397 L C 2.400 179.293 176.870 0.037 0.000 1.094 397 L CA 1.067 55.944 54.840 0.062 0.000 0.763 397 L CB -0.853 41.217 42.059 0.018 0.000 0.908 397 L HN 0.296 nan 8.230 nan 0.000 0.437 398 T N -1.146 113.425 114.554 0.029 0.000 2.777 398 T HA -0.191 4.156 4.350 -0.005 0.000 0.266 398 T C 1.763 176.483 174.700 0.034 0.000 1.040 398 T CA 1.410 63.524 62.100 0.023 0.000 1.141 398 T CB -0.054 68.821 68.868 0.012 0.000 0.868 398 T HN 0.225 nan 8.240 nan 0.000 0.444 399 E N 1.160 121.397 120.200 0.061 0.000 2.110 399 E HA -0.092 4.255 4.350 -0.005 0.000 0.193 399 E C 1.965 178.573 176.600 0.014 0.000 0.988 399 E CA 0.743 57.188 56.400 0.075 0.000 0.804 399 E CB -0.598 29.194 29.700 0.152 0.000 0.745 399 E HN 0.307 nan 8.360 nan 0.000 0.458 400 L N 0.827 122.021 121.223 -0.048 0.000 2.083 400 L HA -0.043 4.294 4.340 -0.005 0.000 0.209 400 L C 2.430 179.256 176.870 -0.074 0.000 1.083 400 L CA 1.907 56.594 54.840 -0.254 0.000 0.752 400 L CB -0.545 41.316 42.059 -0.329 0.000 0.899 400 L HN 0.107 nan 8.230 nan 0.000 0.433 401 R N -1.332 119.158 120.500 -0.017 0.000 2.096 401 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 401 R C 2.502 178.810 176.300 0.013 0.000 1.127 401 R CA 1.488 57.595 56.100 0.011 0.000 0.968 401 R CB -0.310 29.999 30.300 0.015 0.000 0.861 401 R HN 0.511 nan 8.270 nan 0.000 0.440 402 S N 0.153 115.862 115.700 0.014 0.000 2.371 402 S HA -0.068 4.400 4.470 -0.005 0.000 0.224 402 S C 1.934 176.554 174.600 0.034 0.000 1.029 402 S CA 1.076 59.289 58.200 0.022 0.000 0.978 402 S CB -0.159 63.059 63.200 0.030 0.000 0.833 402 S HN 0.363 nan 8.310 nan 0.000 0.466 403 I N 2.254 122.852 120.570 0.046 0.000 2.264 403 I HA -0.186 3.981 4.170 -0.005 0.000 0.248 403 I C 2.603 178.768 176.117 0.080 0.000 1.111 403 I CA 1.336 62.706 61.300 0.117 0.000 1.382 403 I CB -0.537 37.485 38.000 0.037 0.000 1.060 403 I HN 0.378 nan 8.210 nan 0.000 0.418 404 N N 1.462 120.164 118.700 0.002 0.000 2.084 404 N HA -0.173 4.564 4.740 -0.005 0.000 0.190 404 N C 1.845 177.241 175.510 -0.189 0.000 1.030 404 N CA 2.016 54.933 53.050 -0.220 0.000 0.849 404 N CB -0.188 38.322 38.487 0.038 0.000 1.012 404 N HN 0.340 nan 8.380 nan 0.000 0.423 405 A N 0.449 123.230 122.820 -0.065 0.000 1.933 405 A HA -0.154 4.164 4.320 -0.005 0.000 0.218 405 A C 2.133 179.678 177.584 -0.066 0.000 1.175 405 A CA 1.473 53.480 52.037 -0.049 0.000 0.628 405 A CB -0.590 18.398 19.000 -0.021 0.000 0.814 405 A HN 0.558 nan 8.150 nan 0.000 0.444 406 Q N -1.149 118.620 119.800 -0.051 0.000 2.119 406 Q HA -0.134 4.203 4.340 -0.005 0.000 0.201 406 Q C 1.840 177.689 176.000 -0.252 0.000 0.972 406 Q CA 1.326 57.062 55.803 -0.110 0.000 0.847 406 Q CB -0.282 28.414 28.738 -0.069 0.000 0.903 406 Q HN 0.810 nan 8.270 nan 0.000 0.433 407 H N -0.458 118.461 119.070 -0.253 0.000 2.470 407 H HA 0.027 4.580 4.556 -0.005 0.000 0.289 407 H C 1.882 177.041 175.328 -0.282 0.000 1.033 407 H CA 1.269 57.126 56.048 -0.319 0.000 1.331 407 H CB 0.337 29.794 29.762 -0.509 0.000 1.414 407 H HN 0.211 nan 8.280 nan 0.000 0.545 408 T N 1.249 115.715 114.554 -0.147 0.000 2.777 408 T HA -0.125 4.223 4.350 -0.005 0.000 0.266 408 T C 2.087 176.734 174.700 -0.089 0.000 1.040 408 T CA 0.947 63.013 62.100 -0.057 0.000 1.141 408 T CB 0.028 68.926 68.868 0.049 0.000 0.868 408 T HN 0.262 nan 8.240 nan 0.000 0.444 409 Q N 0.978 120.722 119.800 -0.094 0.000 2.084 409 Q HA 0.036 4.373 4.340 -0.005 0.000 0.202 409 Q C 2.506 178.443 176.000 -0.105 0.000 0.978 409 Q CA 1.321 57.073 55.803 -0.085 0.000 0.844 409 Q CB -0.381 28.310 28.738 -0.077 0.000 0.898 409 Q HN 0.479 nan 8.270 nan 0.000 0.426 410 R N 0.202 120.610 120.500 -0.154 0.000 2.083 410 R HA -0.115 4.222 4.340 -0.005 0.000 0.237 410 R C 2.455 178.694 176.300 -0.102 0.000 1.137 410 R CA 1.181 57.191 56.100 -0.150 0.000 0.951 410 R CB -0.611 29.550 30.300 -0.232 0.000 0.851 410 R HN 0.223 nan 8.270 nan 0.000 0.434 411 L N 1.121 122.273 121.223 -0.119 0.000 2.042 411 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 411 L C 2.165 179.005 176.870 -0.051 0.000 1.076 411 L CA 1.435 56.221 54.840 -0.091 0.000 0.749 411 L CB -0.166 41.681 42.059 -0.353 0.000 0.893 411 L HN 0.206 nan 8.230 nan 0.000 0.432 412 L N -0.885 120.289 121.223 -0.082 0.000 2.093 412 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 412 L C 2.822 179.671 176.870 -0.035 0.000 1.085 412 L CA 1.141 55.950 54.840 -0.052 0.000 0.755 412 L CB -0.513 41.523 42.059 -0.039 0.000 0.904 412 L HN 0.234 nan 8.230 nan 0.000 0.435 413 R N 0.113 120.586 120.500 -0.044 0.000 2.073 413 R HA -0.147 4.190 4.340 -0.005 0.000 0.234 413 R C 2.278 178.542 176.300 -0.061 0.000 1.134 413 R CA 1.494 57.564 56.100 -0.050 0.000 0.952 413 R CB -0.446 29.819 30.300 -0.058 0.000 0.850 413 R HN 0.309 nan 8.270 nan 0.000 0.433 414 I N 0.560 121.104 120.570 -0.044 0.000 2.179 414 I HA -0.296 3.871 4.170 -0.005 0.000 0.242 414 I C 2.695 178.806 176.117 -0.010 0.000 1.088 414 I CA 1.245 62.503 61.300 -0.070 0.000 1.357 414 I CB -0.278 37.673 38.000 -0.082 0.000 1.051 414 I HN 0.113 nan 8.210 nan 0.000 0.409 415 Q N 1.175 121.055 119.800 0.132 0.000 2.135 415 Q HA -0.295 4.042 4.340 -0.005 0.000 0.204 415 Q C 1.683 177.674 176.000 -0.013 0.000 0.981 415 Q CA 2.220 58.079 55.803 0.094 0.000 0.856 415 Q CB -0.357 28.368 28.738 -0.021 0.000 0.902 415 Q HN 0.462 nan 8.270 nan 0.000 0.425 416 D N -0.571 119.810 120.400 -0.032 0.000 2.104 416 D HA -0.175 4.463 4.640 -0.005 0.000 0.194 416 D C 1.703 177.976 176.300 -0.046 0.000 0.994 416 D CA 1.936 55.913 54.000 -0.037 0.000 0.830 416 D CB -0.137 40.644 40.800 -0.032 0.000 0.959 416 D HN 0.599 nan 8.370 nan 0.000 0.452 417 I N -4.232 116.282 120.570 -0.093 0.000 3.645 417 I HA 0.190 4.357 4.170 -0.005 0.000 0.300 417 I C 0.354 176.400 176.117 -0.117 0.000 1.260 417 I CA 0.451 61.690 61.300 -0.102 0.000 1.365 417 I CB 0.336 38.203 38.000 -0.221 0.000 1.077 417 I HN -0.047 nan 8.210 nan 0.000 0.439 418 H N 2.298 121.173 119.070 -0.325 0.000 2.750 418 H HA 0.396 4.950 4.556 -0.004 0.000 0.261 418 H C -2.955 172.269 175.328 -0.173 0.000 1.387 418 H CA -1.578 54.223 56.048 -0.410 0.000 1.557 418 H CB 1.279 30.364 29.762 -1.127 0.000 1.756 418 H HN -0.002 nan 8.280 nan 0.000 0.580 419 P HA -0.018 nan 4.420 nan 0.000 0.262 419 P C 0.084 177.389 177.300 0.008 0.000 1.182 419 P CA 0.482 63.532 63.100 -0.083 0.000 0.761 419 P CB 0.019 31.642 31.700 -0.128 0.000 0.795 420 F N 0.732 120.613 119.950 -0.116 0.000 2.959 420 F HA 0.489 5.014 4.527 -0.003 0.000 0.393 420 F C 0.375 176.169 175.800 -0.010 0.000 0.957 420 F CA -0.554 57.416 58.000 -0.049 0.000 1.049 420 F CB -0.377 38.632 39.000 0.015 0.000 1.189 420 F HN 0.192 nan 8.300 nan 0.000 0.563 421 A N 2.948 125.221 122.820 -0.912 0.000 2.540 421 A HA 0.431 4.748 4.320 -0.005 0.000 0.239 421 A C 0.833 178.290 177.584 -0.212 0.000 1.061 421 A CA 0.594 52.252 52.037 -0.632 0.000 0.758 421 A CB -0.369 18.309 19.000 -0.537 0.000 0.991 421 A HN 0.539 nan 8.150 nan 0.000 0.502 422 T N 0.807 115.314 114.554 -0.079 0.000 2.766 422 T HA 0.359 4.706 4.350 -0.005 0.000 0.295 422 T C -1.809 172.899 174.700 0.014 0.000 1.024 422 T CA -1.054 61.052 62.100 0.009 0.000 1.018 422 T CB 0.409 69.324 68.868 0.078 0.000 1.002 422 T HN 0.346 nan 8.240 nan 0.000 0.532 423 P HA -0.052 nan 4.420 nan 0.000 0.216 423 P C 1.645 178.964 177.300 0.031 0.000 1.150 423 P CA 0.402 63.511 63.100 0.015 0.000 0.837 423 P CB -0.071 31.640 31.700 0.019 0.000 0.786 424 L N -1.827 119.434 121.223 0.062 0.000 2.156 424 L HA -0.024 4.313 4.340 -0.005 0.000 0.208 424 L C 2.249 179.164 176.870 0.074 0.000 1.095 424 L CA 1.772 56.653 54.840 0.068 0.000 0.770 424 L CB -0.979 41.138 42.059 0.097 0.000 0.914 424 L HN -0.124 nan 8.230 nan 0.000 0.439 425 M N -1.326 118.365 119.600 0.152 0.000 2.175 425 M HA -0.213 4.265 4.480 -0.005 0.000 0.264 425 M C 2.258 178.702 176.300 0.240 0.000 1.063 425 M CA 1.624 57.092 55.300 0.279 0.000 1.119 425 M CB -0.251 32.531 32.600 0.304 0.000 1.377 425 M HN 0.327 nan 8.290 nan 0.000 0.415 426 Q N 0.031 119.885 119.800 0.090 0.000 2.096 426 Q HA -0.211 4.126 4.340 -0.005 0.000 0.204 426 Q C 1.887 177.904 176.000 0.028 0.000 0.982 426 Q CA 1.533 57.361 55.803 0.041 0.000 0.850 426 Q CB -0.138 28.589 28.738 -0.019 0.000 0.901 426 Q HN 0.567 nan 8.270 nan 0.000 0.422 427 E N 0.398 120.600 120.200 0.003 0.000 2.047 427 E HA -0.162 4.186 4.350 -0.005 0.000 0.191 427 E C 2.086 178.713 176.600 0.045 0.000 0.987 427 E CA 0.793 57.194 56.400 0.001 0.000 0.799 427 E CB -0.054 29.675 29.700 0.049 0.000 0.752 427 E HN 0.313 nan 8.360 nan 0.000 0.449 428 L N -0.325 120.821 121.223 -0.128 0.000 2.083 428 L HA -0.160 4.178 4.340 -0.005 0.000 0.209 428 L C 1.828 178.388 176.870 -0.516 0.000 1.083 428 L CA 1.142 55.718 54.840 -0.440 0.000 0.752 428 L CB -0.164 41.370 42.059 -0.874 0.000 0.899 428 L HN 0.119 nan 8.230 nan 0.000 0.433 429 F N -0.936 118.971 119.950 -0.071 0.000 2.727 429 F HA 0.262 4.786 4.527 -0.005 0.000 0.302 429 F C 1.654 177.432 175.800 -0.037 0.000 1.097 429 F CA 0.451 58.416 58.000 -0.058 0.000 1.330 429 F CB 0.298 39.261 39.000 -0.061 0.000 1.084 429 F HN 0.123 nan 8.300 nan 0.000 0.578 430 G N 1.357 110.216 108.800 0.098 0.000 2.136 430 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.242 430 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.242 430 G C 0.193 175.105 174.900 0.020 0.000 0.989 430 G CA -0.184 44.948 45.100 0.053 0.000 0.682 430 G HN 0.308 nan 8.290 nan 0.000 0.522 431 I N 1.823 122.408 120.570 0.025 0.000 2.474 431 I HA 0.345 4.513 4.170 -0.005 0.000 0.287 431 I C 1.215 177.308 176.117 -0.040 0.000 1.048 431 I CA -0.303 60.991 61.300 -0.011 0.000 1.383 431 I CB 0.981 38.966 38.000 -0.025 0.000 1.412 431 I HN 0.086 nan 8.210 nan 0.000 0.531 445 L N 3.011 124.262 121.223 0.047 0.000 2.056 445 L HA 0.129 4.466 4.340 -0.005 0.000 0.207 445 L C 2.671 179.652 176.870 0.185 0.000 1.078 445 L CA 2.828 57.743 54.840 0.126 0.000 0.749 445 L CB -0.701 41.395 42.059 0.063 0.000 0.901 445 L HN 0.756 nan 8.230 nan 0.000 0.433 446 T N -4.022 110.573 114.554 0.069 0.000 2.867 446 T HA -0.178 4.169 4.350 -0.005 0.000 0.268 446 T C 1.720 176.403 174.700 -0.028 0.000 1.057 446 T CA 1.419 63.535 62.100 0.026 0.000 1.136 446 T CB -0.431 68.360 68.868 -0.129 0.000 0.874 446 T HN 0.450 nan 8.240 nan 0.000 0.466 447 E N 0.550 120.725 120.200 -0.043 0.000 2.274 447 E HA 0.057 4.405 4.350 -0.005 0.000 0.194 447 E C 2.354 178.912 176.600 -0.070 0.000 0.996 447 E CA 0.386 56.748 56.400 -0.064 0.000 0.840 447 E CB 0.077 29.742 29.700 -0.058 0.000 0.772 447 E HN 0.496 nan 8.360 nan 0.000 0.491 448 R N -0.356 120.101 120.500 -0.073 0.000 2.317 448 R HA 0.080 4.418 4.340 -0.005 0.000 0.208 448 R C 0.176 176.157 176.300 -0.531 0.000 0.914 448 R CA 0.395 56.345 56.100 -0.250 0.000 1.060 448 R CB 0.423 30.576 30.300 -0.245 0.000 1.015 448 R HN 0.182 nan 8.270 nan 0.000 0.498 449 H N -0.504 118.554 119.070 -0.021 0.000 2.712 449 H HA 0.198 4.752 4.556 -0.004 0.000 0.226 449 H C 0.126 175.472 175.328 0.030 0.000 1.422 449 H CA -0.276 55.769 56.048 -0.005 0.000 1.270 449 H CB 0.812 30.570 29.762 -0.006 0.000 1.891 449 H HN -0.045 nan 8.280 nan 0.000 0.518 450 K N 0.429 120.866 120.400 0.061 0.000 2.097 450 K HA -0.014 4.303 4.320 -0.005 0.000 0.205 450 K C 1.807 178.470 176.600 0.105 0.000 1.050 450 K CA 1.024 57.352 56.287 0.069 0.000 0.938 450 K CB 0.396 32.902 32.500 0.010 0.000 0.718 450 K HN 0.304 nan 8.250 nan 0.000 0.442 451 I N 0.838 121.452 120.570 0.074 0.000 2.163 451 I HA -0.286 3.881 4.170 -0.005 0.000 0.240 451 I C 2.324 178.484 176.117 0.072 0.000 1.081 451 I CA 1.082 62.420 61.300 0.064 0.000 1.353 451 I CB -0.313 37.714 38.000 0.044 0.000 1.054 451 I HN 0.149 nan 8.210 nan 0.000 0.407 452 L N 0.330 121.603 121.223 0.084 0.000 2.012 452 L HA -0.309 4.028 4.340 -0.005 0.000 0.210 452 L C 2.882 179.787 176.870 0.059 0.000 1.073 452 L CA 1.705 56.578 54.840 0.056 0.000 0.748 452 L CB -0.783 41.308 42.059 0.055 0.000 0.891 452 L HN 0.453 nan 8.230 nan 0.000 0.431 453 H N 0.275 119.364 119.070 0.032 0.000 2.319 453 H HA -0.242 4.313 4.556 -0.002 0.000 0.299 453 H C 2.375 177.713 175.328 0.016 0.000 1.092 453 H CA 2.155 58.216 56.048 0.021 0.000 1.302 453 H CB 0.064 29.842 29.762 0.027 0.000 1.373 453 H HN 0.281 nan 8.280 nan 0.000 0.497 454 R N 0.502 121.064 120.500 0.103 0.000 2.075 454 R HA -0.078 4.259 4.340 -0.005 0.000 0.232 454 R C 2.640 178.931 176.300 -0.014 0.000 1.126 454 R CA 1.162 57.293 56.100 0.052 0.000 0.963 454 R CB -0.196 30.149 30.300 0.074 0.000 0.858 454 R HN 0.319 nan 8.270 nan 0.000 0.435 455 L N 0.674 121.892 121.223 -0.008 0.000 2.141 455 L HA -0.140 4.197 4.340 -0.005 0.000 0.209 455 L C 2.242 179.087 176.870 -0.041 0.000 1.094 455 L CA 0.902 55.731 54.840 -0.018 0.000 0.763 455 L CB -0.211 41.843 42.059 -0.009 0.000 0.908 455 L HN 0.248 nan 8.230 nan 0.000 0.437 456 L N -1.066 120.114 121.223 -0.072 0.000 2.418 456 L HA -0.090 4.248 4.340 -0.005 0.000 0.218 456 L C 2.344 179.145 176.870 -0.116 0.000 1.125 456 L CA 0.358 55.154 54.840 -0.074 0.000 0.835 456 L CB -0.089 41.923 42.059 -0.077 0.000 0.953 456 L HN 0.209 nan 8.230 nan 0.000 0.454 457 Q N 0.168 119.869 119.800 -0.164 0.000 2.354 457 Q HA -0.021 4.316 4.340 -0.005 0.000 0.203 457 Q C 0.558 176.520 176.000 -0.064 0.000 0.933 457 Q CA 0.366 56.081 55.803 -0.147 0.000 0.901 457 Q CB 0.434 29.069 28.738 -0.172 0.000 1.007 457 Q HN 0.578 nan 8.270 nan 0.000 0.495 458 E N 0.000 120.173 120.200 -0.045 0.000 2.725 458 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 458 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 458 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 458 E HN 0.000 nan 8.360 nan 0.000 0.440