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 3hvl_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 3.959 3.960 -0.002 0.000 0.244 142 G C 0.000 174.896 174.900 -0.006 0.000 0.946 142 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 143 L N 1.156 122.385 121.223 0.009 0.000 2.379 143 L HA 0.586 4.925 4.340 -0.002 0.000 0.269 143 L C 1.606 178.487 176.870 0.017 0.000 1.084 143 L CA -0.603 54.251 54.840 0.023 0.000 0.802 143 L CB 1.699 43.794 42.059 0.061 0.000 1.175 143 L HN 0.828 nan 8.230 nan 0.000 0.448 144 T N -2.265 112.295 114.554 0.010 0.000 2.802 144 T HA 0.024 4.373 4.350 -0.002 0.000 0.305 144 T C 0.940 175.649 174.700 0.015 0.000 1.053 144 T CA -0.323 61.780 62.100 0.005 0.000 1.058 144 T CB 0.930 69.794 68.868 -0.006 0.000 0.988 144 T HN 0.677 nan 8.240 nan 0.000 0.539 145 E N 0.327 120.534 120.200 0.013 0.000 2.153 145 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 145 E C 1.935 178.549 176.600 0.022 0.000 0.988 145 E CA 1.362 57.773 56.400 0.019 0.000 0.811 145 E CB -0.377 29.331 29.700 0.013 0.000 0.746 145 E HN 0.785 nan 8.360 nan 0.000 0.466 146 E N 0.464 120.671 120.200 0.012 0.000 2.051 146 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 146 E C 2.010 178.620 176.600 0.018 0.000 0.991 146 E CA 1.616 58.023 56.400 0.012 0.000 0.799 146 E CB -0.170 29.524 29.700 -0.010 0.000 0.748 146 E HN 0.431 nan 8.360 nan 0.000 0.449 147 Q N -0.486 119.321 119.800 0.012 0.000 2.167 147 Q HA -0.071 4.267 4.340 -0.002 0.000 0.202 147 Q C 2.293 178.334 176.000 0.068 0.000 0.970 147 Q CA 1.046 56.865 55.803 0.027 0.000 0.855 147 Q CB -0.085 28.668 28.738 0.025 0.000 0.911 147 Q HN 0.143 nan 8.270 nan 0.000 0.438 148 R N -0.292 120.248 120.500 0.068 0.000 2.092 148 R HA -0.038 4.301 4.340 -0.002 0.000 0.231 148 R C 2.094 178.443 176.300 0.081 0.000 1.119 148 R CA 1.008 57.158 56.100 0.082 0.000 0.970 148 R CB -0.000 30.340 30.300 0.067 0.000 0.864 148 R HN 0.247 nan 8.270 nan 0.000 0.440 149 M N -0.038 119.604 119.600 0.070 0.000 2.175 149 M HA -0.105 4.373 4.480 -0.002 0.000 0.264 149 M C 2.224 178.592 176.300 0.113 0.000 1.063 149 M CA 1.470 56.815 55.300 0.075 0.000 1.119 149 M CB -0.690 31.945 32.600 0.059 0.000 1.377 149 M HN 0.184 nan 8.290 nan 0.000 0.415 150 M N 0.132 119.809 119.600 0.130 0.000 2.080 150 M HA -0.209 4.270 4.480 -0.002 0.000 0.260 150 M C 1.973 178.401 176.300 0.213 0.000 1.068 150 M CA 1.755 57.174 55.300 0.199 0.000 1.109 150 M CB -0.132 32.524 32.600 0.092 0.000 1.342 150 M HN 0.136 nan 8.290 nan 0.000 0.405 151 I N -0.640 120.023 120.570 0.154 0.000 2.226 151 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 151 I C 2.450 178.638 176.117 0.118 0.000 1.100 151 I CA 1.215 62.593 61.300 0.129 0.000 1.374 151 I CB -0.488 37.570 38.000 0.096 0.000 1.057 151 I HN 0.295 nan 8.210 nan 0.000 0.413 152 R N 0.673 121.238 120.500 0.107 0.000 2.073 152 R HA -0.218 4.120 4.340 -0.002 0.000 0.234 152 R C 2.320 178.673 176.300 0.088 0.000 1.134 152 R CA 1.789 57.942 56.100 0.088 0.000 0.952 152 R CB -0.264 30.078 30.300 0.071 0.000 0.850 152 R HN 0.366 nan 8.270 nan 0.000 0.433 153 E N 0.473 120.733 120.200 0.100 0.000 2.110 153 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 153 E C 1.835 178.486 176.600 0.084 0.000 0.988 153 E CA 0.960 57.410 56.400 0.083 0.000 0.804 153 E CB 0.040 29.799 29.700 0.099 0.000 0.745 153 E HN 0.300 nan 8.360 nan 0.000 0.458 154 L N 0.086 121.389 121.223 0.134 0.000 2.093 154 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 154 L C 2.654 179.641 176.870 0.196 0.000 1.085 154 L CA 0.559 55.489 54.840 0.149 0.000 0.755 154 L CB -0.330 41.847 42.059 0.196 0.000 0.904 154 L HN 0.286 nan 8.230 nan 0.000 0.435 155 M N -0.458 119.230 119.600 0.147 0.000 2.175 155 M HA -0.202 4.277 4.480 -0.002 0.000 0.264 155 M C 1.866 178.238 176.300 0.120 0.000 1.063 155 M CA 1.571 56.951 55.300 0.133 0.000 1.119 155 M CB -1.067 31.593 32.600 0.099 0.000 1.377 155 M HN 0.202 nan 8.290 nan 0.000 0.415 156 D N 0.362 120.817 120.400 0.092 0.000 2.092 156 D HA -0.098 4.541 4.640 -0.002 0.000 0.193 156 D C 1.910 178.256 176.300 0.076 0.000 0.994 156 D CA 1.951 55.990 54.000 0.066 0.000 0.828 156 D CB 0.067 40.892 40.800 0.041 0.000 0.963 156 D HN 0.259 nan 8.370 nan 0.000 0.450 157 A N -0.214 122.647 122.820 0.067 0.000 1.908 157 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 157 A C 2.203 179.949 177.584 0.270 0.000 1.181 157 A CA 2.141 54.210 52.037 0.053 0.000 0.627 157 A CB -0.920 17.939 19.000 -0.234 0.000 0.818 157 A HN 0.358 nan 8.150 nan 0.000 0.445 158 Q N -0.495 119.525 119.800 0.366 0.000 2.046 158 Q HA -0.170 4.169 4.340 -0.002 0.000 0.200 158 Q C 2.056 178.179 176.000 0.205 0.000 0.975 158 Q CA 2.303 58.297 55.803 0.318 0.000 0.836 158 Q CB -0.454 28.435 28.738 0.251 0.000 0.896 158 Q HN 0.743 nan 8.270 nan 0.000 0.428 159 M N -0.403 119.282 119.600 0.141 0.000 2.213 159 M HA -0.053 4.426 4.480 -0.002 0.000 0.263 159 M C 1.287 177.629 176.300 0.069 0.000 1.062 159 M CA 1.803 57.152 55.300 0.082 0.000 1.105 159 M CB -0.081 32.553 32.600 0.057 0.000 1.385 159 M HN -0.033 nan 8.290 nan 0.000 0.417 160 K N -0.021 120.424 120.400 0.075 0.000 2.296 160 K HA 0.055 4.374 4.320 -0.002 0.000 0.200 160 K C 1.331 177.958 176.600 0.045 0.000 1.048 160 K CA 1.473 57.789 56.287 0.047 0.000 0.966 160 K CB -0.056 32.463 32.500 0.031 0.000 0.754 160 K HN 0.736 nan 8.250 nan 0.000 0.466 161 T N -3.049 111.556 114.554 0.085 0.000 3.043 161 T HA 0.182 4.531 4.350 -0.002 0.000 0.272 161 T C 0.040 174.776 174.700 0.061 0.000 0.990 161 T CA -0.566 61.565 62.100 0.051 0.000 0.897 161 T CB -0.055 68.851 68.868 0.064 0.000 1.111 161 T HN 0.060 nan 8.240 nan 0.000 0.529 162 F N 2.928 122.813 119.950 -0.108 0.000 2.308 162 F HA 0.426 4.952 4.527 -0.002 0.000 0.370 162 F C -0.616 175.086 175.800 -0.164 0.000 1.100 162 F CA -1.240 56.648 58.000 -0.186 0.000 1.108 162 F CB 0.835 39.724 39.000 -0.184 0.000 1.293 162 F HN -0.025 nan 8.300 nan 0.000 0.478 163 D N 4.527 125.015 120.400 0.147 0.000 2.508 163 D HA 0.003 4.642 4.640 -0.002 0.000 0.224 163 D C 1.484 177.585 176.300 -0.332 0.000 1.171 163 D CA -0.019 53.965 54.000 -0.027 0.000 1.006 163 D CB 0.787 41.677 40.800 0.149 0.000 1.073 163 D HN 0.622 nan 8.370 nan 0.000 0.513 164 T N -0.947 113.308 114.554 -0.497 0.000 2.977 164 T HA -0.184 4.165 4.350 -0.002 0.000 0.271 164 T C 1.532 176.169 174.700 -0.106 0.000 1.105 164 T CA 1.498 63.223 62.100 -0.624 0.000 1.116 164 T CB -0.312 68.123 68.868 -0.721 0.000 0.878 164 T HN 0.327 nan 8.240 nan 0.000 0.509 165 T N -2.258 112.305 114.554 0.016 0.000 3.054 165 T HA 0.325 4.674 4.350 -0.002 0.000 0.255 165 T C 0.689 175.629 174.700 0.400 0.000 1.035 165 T CA -0.571 61.655 62.100 0.211 0.000 0.941 165 T CB -0.954 67.972 68.868 0.097 0.000 1.026 165 T HN 0.343 nan 8.240 nan 0.000 0.533 166 F N 2.221 122.260 119.950 0.147 0.000 3.100 166 F HA -0.291 4.235 4.527 -0.002 0.000 0.283 166 F C 1.788 177.668 175.800 0.134 0.000 0.900 166 F CA 0.453 58.577 58.000 0.206 0.000 1.010 166 F CB -2.566 36.559 39.000 0.208 0.000 1.029 166 F HN 0.477 nan 8.300 nan 0.000 0.637 167 S N -1.799 113.994 115.700 0.156 0.000 2.447 167 S HA -0.176 4.293 4.470 -0.002 0.000 0.233 167 S C 1.060 175.509 174.600 -0.251 0.000 1.006 167 S CA 1.615 59.773 58.200 -0.069 0.000 0.957 167 S CB -0.355 62.725 63.200 -0.199 0.000 0.773 167 S HN 0.706 nan 8.310 nan 0.000 0.507 168 H N -0.530 118.666 119.070 0.209 0.000 2.549 168 H HA 0.401 4.956 4.556 -0.002 0.000 0.279 168 H C -0.483 174.914 175.328 0.115 0.000 1.018 168 H CA -0.516 55.655 56.048 0.205 0.000 1.175 168 H CB 0.049 29.978 29.762 0.280 0.000 1.485 168 H HN 0.416 nan 8.280 nan 0.000 0.543 169 F N 2.725 122.564 119.950 -0.184 0.000 2.405 169 F HA 0.367 4.892 4.527 -0.003 0.000 0.358 169 F C -0.255 175.578 175.800 0.055 0.000 1.151 169 F CA -0.812 56.906 58.000 -0.470 0.000 1.161 169 F CB -0.302 38.395 39.000 -0.505 0.000 1.245 169 F HN -0.132 nan 8.300 nan 0.000 0.545 170 K N 3.202 123.501 120.400 -0.168 0.000 2.372 170 K HA 0.386 4.704 4.320 -0.002 0.000 0.251 170 K C -0.208 176.208 176.600 -0.306 0.000 1.055 170 K CA -1.213 54.942 56.287 -0.220 0.000 0.879 170 K CB 1.514 33.956 32.500 -0.097 0.000 1.384 170 K HN 0.532 nan 8.250 nan 0.000 0.465 171 N N 0.542 118.980 118.700 -0.437 0.000 2.716 171 N HA -0.231 4.508 4.740 -0.002 0.000 0.250 171 N C -0.967 174.381 175.510 -0.271 0.000 1.033 171 N CA 0.429 53.273 53.050 -0.343 0.000 0.727 171 N CB -1.475 36.931 38.487 -0.134 0.000 0.950 171 N HN 0.293 nan 8.380 nan 0.000 0.541 172 F N -1.085 118.711 119.950 -0.255 0.000 2.403 172 F HA 0.576 5.101 4.527 -0.002 0.000 0.326 172 F C 1.011 176.799 175.800 -0.020 0.000 1.081 172 F CA -1.429 56.485 58.000 -0.145 0.000 1.041 172 F CB 0.670 39.491 39.000 -0.297 0.000 1.234 172 F HN -0.214 nan 8.300 nan 0.000 0.503 173 R N 1.409 122.094 120.500 0.309 0.000 2.531 173 R HA 0.674 5.013 4.340 -0.002 0.000 0.273 173 R C -0.945 175.546 176.300 0.320 0.000 1.070 173 R CA -0.612 55.613 56.100 0.208 0.000 1.112 173 R CB 0.848 31.248 30.300 0.165 0.000 1.049 173 R HN 0.668 nan 8.270 nan 0.000 0.508 174 L N 2.058 123.343 121.223 0.103 0.000 2.333 174 L HA 0.496 4.835 4.340 -0.002 0.000 0.263 174 L C -2.154 174.635 176.870 -0.135 0.000 1.014 174 L CA -2.448 52.370 54.840 -0.037 0.000 0.820 174 L CB 2.099 44.087 42.059 -0.118 0.000 1.352 174 L HN 0.379 nan 8.230 nan 0.000 0.421 175 P HA 0.120 nan 4.420 nan 0.000 0.267 175 P C 0.022 177.202 177.300 -0.200 0.000 1.205 175 P CA -0.094 62.809 63.100 -0.329 0.000 0.765 175 P CB 0.602 31.752 31.700 -0.916 0.000 0.828 176 G N 1.126 109.883 108.800 -0.072 0.000 2.570 176 G HA2 0.209 4.168 3.960 -0.002 0.000 0.276 176 G HA3 0.209 4.168 3.960 -0.002 0.000 0.276 176 G C 1.073 175.976 174.900 0.005 0.000 1.346 176 G CA -0.165 44.912 45.100 -0.038 0.000 1.034 176 G HN 0.415 nan 8.290 nan 0.000 0.512 177 V N -1.903 118.015 119.914 0.007 0.000 3.461 177 V HA 0.273 4.392 4.120 -0.002 0.000 0.267 177 V C 1.183 177.309 176.094 0.053 0.000 1.186 177 V CA 0.321 62.640 62.300 0.033 0.000 1.154 177 V CB -1.100 30.732 31.823 0.016 0.000 0.802 177 V HN 0.354 nan 8.190 nan 0.000 0.474 193 R N 2.433 122.952 120.500 0.032 0.000 2.128 193 R HA 0.327 4.665 4.340 -0.002 0.000 0.211 193 R C 1.778 178.104 176.300 0.043 0.000 1.067 193 R CA 1.853 57.971 56.100 0.030 0.000 1.010 193 R CB -0.274 30.040 30.300 0.023 0.000 0.922 193 R HN 0.388 nan 8.270 nan 0.000 0.457 194 E N -0.079 120.149 120.200 0.048 0.000 2.190 194 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 194 E C 1.092 177.741 176.600 0.082 0.000 0.978 194 E CA 0.745 57.178 56.400 0.054 0.000 0.839 194 E CB 0.176 29.902 29.700 0.044 0.000 0.787 194 E HN 0.248 nan 8.360 nan 0.000 0.473 195 E N 0.580 120.839 120.200 0.099 0.000 2.208 195 E HA -0.028 4.320 4.350 -0.002 0.000 0.193 195 E C 1.658 178.395 176.600 0.229 0.000 0.988 195 E CA 1.107 57.604 56.400 0.162 0.000 0.828 195 E CB -0.121 29.674 29.700 0.158 0.000 0.763 195 E HN 0.349 nan 8.360 nan 0.000 0.478 196 A N 0.464 123.373 122.820 0.147 0.000 1.929 196 A HA 0.014 4.333 4.320 -0.002 0.000 0.216 196 A C 2.370 180.053 177.584 0.165 0.000 1.176 196 A CA 1.578 53.701 52.037 0.144 0.000 0.628 196 A CB -0.764 18.273 19.000 0.063 0.000 0.816 196 A HN 0.321 nan 8.150 nan 0.000 0.444 197 A N -0.214 122.676 122.820 0.116 0.000 1.933 197 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 197 A C 2.124 179.768 177.584 0.100 0.000 1.175 197 A CA 1.835 53.926 52.037 0.090 0.000 0.628 197 A CB -0.387 18.649 19.000 0.061 0.000 0.814 197 A HN 0.523 nan 8.150 nan 0.000 0.444 198 K N -1.688 118.786 120.400 0.123 0.000 2.001 198 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 198 K C 1.836 178.488 176.600 0.087 0.000 1.048 198 K CA 1.602 57.941 56.287 0.087 0.000 0.932 198 K CB -0.288 32.267 32.500 0.090 0.000 0.715 198 K HN 0.659 nan 8.250 nan 0.000 0.437 199 W N 1.367 122.697 121.300 0.051 0.000 2.335 199 W HA -0.182 4.477 4.660 -0.002 0.000 0.311 199 W C 2.560 179.092 176.519 0.022 0.000 1.213 199 W CA 1.400 58.778 57.345 0.055 0.000 1.274 199 W CB -0.502 28.987 29.460 0.049 0.000 1.148 199 W HN 0.022 nan 8.180 nan 0.000 0.498 200 S N -0.585 115.257 115.700 0.237 0.000 2.383 200 S HA -0.284 4.185 4.470 -0.002 0.000 0.229 200 S C 1.659 176.298 174.600 0.065 0.000 1.030 200 S CA 1.698 59.975 58.200 0.129 0.000 1.002 200 S CB -0.493 62.764 63.200 0.095 0.000 0.829 200 S HN 0.256 nan 8.310 nan 0.000 0.467 201 Q N 1.316 121.144 119.800 0.046 0.000 2.079 201 Q HA 0.002 4.341 4.340 -0.002 0.000 0.200 201 Q C 2.031 178.018 176.000 -0.021 0.000 0.974 201 Q CA 1.394 57.201 55.803 0.006 0.000 0.840 201 Q CB -0.698 28.039 28.738 -0.002 0.000 0.898 201 Q HN 0.332 nan 8.270 nan 0.000 0.430 202 V N 0.923 120.812 119.914 -0.041 0.000 2.332 202 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 202 V C 2.357 178.403 176.094 -0.081 0.000 1.055 202 V CA 2.300 64.549 62.300 -0.085 0.000 1.038 202 V CB -0.526 31.193 31.823 -0.173 0.000 0.651 202 V HN 0.373 nan 8.190 nan 0.000 0.450 203 R N -0.034 120.443 120.500 -0.038 0.000 2.091 203 R HA -0.195 4.143 4.340 -0.002 0.000 0.238 203 R C 2.414 178.692 176.300 -0.037 0.000 1.136 203 R CA 1.693 57.773 56.100 -0.033 0.000 0.959 203 R CB -0.361 29.960 30.300 0.036 0.000 0.856 203 R HN 0.512 nan 8.270 nan 0.000 0.437 204 K N 0.238 120.625 120.400 -0.021 0.000 2.097 204 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 204 K C 1.569 178.143 176.600 -0.043 0.000 1.050 204 K CA 1.289 57.562 56.287 -0.023 0.000 0.938 204 K CB -0.041 32.450 32.500 -0.014 0.000 0.718 204 K HN 0.130 nan 8.250 nan 0.000 0.442 205 D N 0.748 121.111 120.400 -0.062 0.000 2.218 205 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 205 D C 1.719 177.963 176.300 -0.093 0.000 0.976 205 D CA 1.057 55.002 54.000 -0.093 0.000 0.853 205 D CB 0.158 40.900 40.800 -0.097 0.000 0.939 205 D HN 0.178 nan 8.370 nan 0.000 0.481 206 L N 0.099 121.276 121.223 -0.077 0.000 2.500 206 L HA 0.035 4.374 4.340 -0.002 0.000 0.219 206 L C 2.512 179.354 176.870 -0.045 0.000 1.057 206 L CA 0.187 54.985 54.840 -0.071 0.000 0.854 206 L CB 0.084 42.076 42.059 -0.111 0.000 1.078 206 L HN 0.136 nan 8.230 nan 0.000 0.480 207 C N -1.093 118.182 119.300 -0.041 0.000 2.409 207 C HA -0.071 4.388 4.460 -0.002 0.000 0.284 207 C C 2.775 177.770 174.990 0.007 0.000 1.354 207 C CA 0.598 59.603 59.018 -0.021 0.000 1.787 207 C CB -1.355 26.373 27.740 -0.019 0.000 1.900 207 C HN 0.537 nan 8.230 nan 0.000 0.520 208 S N 0.573 116.282 115.700 0.016 0.000 2.478 208 S HA 0.223 4.692 4.470 -0.002 0.000 0.222 208 S C 0.825 175.473 174.600 0.080 0.000 1.008 208 S CA 0.380 58.609 58.200 0.048 0.000 0.928 208 S CB -0.266 62.962 63.200 0.047 0.000 0.781 208 S HN 0.439 nan 8.310 nan 0.000 0.518 209 L N 1.882 123.144 121.223 0.065 0.000 3.034 209 L HA 0.455 4.794 4.340 -0.002 0.000 0.245 209 L C -0.031 176.882 176.870 0.072 0.000 1.295 209 L CA -0.103 54.788 54.840 0.087 0.000 1.068 209 L CB -0.936 41.163 42.059 0.067 0.000 1.426 209 L HN 0.147 nan 8.230 nan 0.000 0.531 210 K N 0.658 121.105 120.400 0.079 0.000 2.249 210 K HA 0.588 4.907 4.320 -0.002 0.000 0.280 210 K C -0.236 176.439 176.600 0.125 0.000 1.033 210 K CA -0.233 56.101 56.287 0.079 0.000 0.946 210 K CB 1.842 34.374 32.500 0.053 0.000 1.005 210 K HN 0.072 nan 8.250 nan 0.000 0.469 211 V N -0.915 119.083 119.914 0.140 0.000 2.925 211 V HA 0.531 4.650 4.120 -0.002 0.000 0.311 211 V C -0.205 176.004 176.094 0.192 0.000 1.104 211 V CA -1.094 61.325 62.300 0.198 0.000 0.954 211 V CB 1.717 33.698 31.823 0.264 0.000 1.022 211 V HN 0.823 nan 8.190 nan 0.000 0.427 212 S N 3.674 119.475 115.700 0.169 0.000 2.652 212 S HA 0.815 5.283 4.470 -0.002 0.000 0.270 212 S C -0.510 174.196 174.600 0.177 0.000 1.243 212 S CA -0.666 57.622 58.200 0.146 0.000 0.999 212 S CB 1.666 64.909 63.200 0.071 0.000 0.973 212 S HN 1.351 nan 8.310 nan 0.000 0.544 213 L N 0.955 122.283 121.223 0.175 0.000 2.365 213 L HA 0.601 4.939 4.340 -0.002 0.000 0.273 213 L C -0.818 176.054 176.870 0.003 0.000 1.000 213 L CA -0.484 54.376 54.840 0.034 0.000 0.819 213 L CB 1.893 43.968 42.059 0.026 0.000 1.284 213 L HN 0.943 nan 8.230 nan 0.000 0.418 214 Q N 4.123 123.855 119.800 -0.114 0.000 2.356 214 Q HA 0.476 4.815 4.340 -0.002 0.000 0.270 214 Q C -2.075 173.885 176.000 -0.067 0.000 1.058 214 Q CA -0.807 54.970 55.803 -0.043 0.000 0.802 214 Q CB 2.187 30.901 28.738 -0.040 0.000 1.303 214 Q HN 0.589 nan 8.270 nan 0.000 0.444 215 L N 4.500 125.747 121.223 0.040 0.000 2.377 215 L HA 0.519 4.858 4.340 -0.002 0.000 0.270 215 L C -1.110 175.822 176.870 0.102 0.000 0.991 215 L CA -0.205 54.677 54.840 0.070 0.000 0.851 215 L CB 1.445 43.584 42.059 0.132 0.000 1.218 215 L HN 0.748 nan 8.230 nan 0.000 0.420 216 R N 2.607 123.140 120.500 0.056 0.000 2.265 216 R HA 0.570 4.909 4.340 -0.002 0.000 0.314 216 R C 0.479 176.818 176.300 0.065 0.000 1.053 216 R CA -0.335 55.794 56.100 0.048 0.000 0.931 216 R CB 1.107 31.418 30.300 0.019 0.000 1.024 216 R HN 0.796 nan 8.270 nan 0.000 0.457 217 G N 1.052 109.892 108.800 0.065 0.000 2.448 217 G HA2 0.017 3.976 3.960 -0.002 0.000 0.285 217 G HA3 0.017 3.976 3.960 -0.002 0.000 0.285 217 G C 0.301 175.224 174.900 0.038 0.000 1.176 217 G CA -0.498 44.642 45.100 0.067 0.000 0.852 217 G HN 0.749 nan 8.290 nan 0.000 0.530 218 E N -0.064 120.157 120.200 0.034 0.000 2.160 218 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 218 E C 1.744 178.353 176.600 0.014 0.000 0.991 218 E CA 1.501 57.914 56.400 0.022 0.000 0.810 218 E CB 0.218 29.930 29.700 0.019 0.000 0.742 218 E HN 0.669 nan 8.360 nan 0.000 0.466 219 D N -1.657 118.751 120.400 0.014 0.000 2.363 219 D HA -0.020 4.619 4.640 -0.002 0.000 0.220 219 D C 1.288 177.585 176.300 -0.005 0.000 0.994 219 D CA 0.936 54.938 54.000 0.004 0.000 0.890 219 D CB 0.203 41.005 40.800 0.004 0.000 0.906 219 D HN 0.261 nan 8.370 nan 0.000 0.530 220 G N -0.113 108.685 108.800 -0.004 0.000 2.213 220 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.226 220 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.226 220 G C 0.435 175.317 174.900 -0.029 0.000 0.992 220 G CA 0.268 45.359 45.100 -0.015 0.000 0.632 220 G HN 0.825 nan 8.290 nan 0.000 0.511 221 S N -0.591 115.088 115.700 -0.034 0.000 2.589 221 S HA 0.652 5.121 4.470 -0.002 0.000 0.265 221 S C -0.012 174.550 174.600 -0.065 0.000 1.342 221 S CA 0.249 58.403 58.200 -0.076 0.000 1.005 221 S CB 2.228 65.373 63.200 -0.091 0.000 0.909 221 S HN 1.257 nan 8.310 nan 0.000 0.555 222 V N 1.592 121.427 119.914 -0.131 0.000 2.569 222 V HA 0.401 4.520 4.120 -0.002 0.000 0.301 222 V C -1.255 174.764 176.094 -0.125 0.000 1.044 222 V CA -0.656 61.603 62.300 -0.069 0.000 0.874 222 V CB 1.220 33.013 31.823 -0.050 0.000 1.002 222 V HN 1.015 nan 8.190 nan 0.000 0.424 223 W N 3.603 124.903 121.300 0.000 0.000 2.478 223 W HA 0.562 5.222 4.660 -0.001 0.000 0.318 223 W C 0.284 176.811 176.519 0.014 0.000 1.062 223 W CA -0.153 57.200 57.345 0.012 0.000 1.210 223 W CB 1.394 30.864 29.460 0.017 0.000 1.325 223 W HN 0.504 nan 8.180 nan 0.000 0.496 224 N N 3.643 122.531 118.700 0.314 0.000 2.346 224 N HA 0.196 4.935 4.740 -0.002 0.000 0.289 224 N C -2.057 173.601 175.510 0.247 0.000 1.027 224 N CA -0.599 52.570 53.050 0.199 0.000 0.864 224 N CB 1.635 40.177 38.487 0.093 0.000 1.370 224 N HN 0.509 nan 8.380 nan 0.000 0.481 225 Y N 2.817 123.160 120.300 0.072 0.000 2.341 225 Y HA 0.360 4.909 4.550 -0.001 0.000 0.338 225 Y C -0.780 175.144 175.900 0.040 0.000 0.965 225 Y CA -0.734 57.398 58.100 0.054 0.000 1.108 225 Y CB 1.004 39.471 38.460 0.012 0.000 1.180 225 Y HN 0.413 nan 8.280 nan 0.000 0.458 226 K N 8.950 129.023 120.400 -0.546 0.000 2.307 226 K HA 0.506 4.825 4.320 -0.002 0.000 0.263 226 K C -2.815 173.361 176.600 -0.707 0.000 0.973 226 K CA -2.287 53.752 56.287 -0.413 0.000 0.846 226 K CB 1.092 33.465 32.500 -0.212 0.000 1.100 226 K HN 0.406 nan 8.250 nan 0.000 0.438 227 P HA 0.159 nan 4.420 nan 0.000 0.272 227 P C -2.610 174.596 177.300 -0.157 0.000 1.230 227 P CA -1.106 61.852 63.100 -0.237 0.000 0.788 227 P CB 0.008 31.729 31.700 0.034 0.000 0.949 228 P HA 0.219 nan 4.420 nan 0.000 0.276 228 P C -0.439 176.836 177.300 -0.042 0.000 1.244 228 P CA -0.333 62.734 63.100 -0.055 0.000 0.801 228 P CB 0.522 32.211 31.700 -0.018 0.000 1.006 229 A N 1.384 124.181 122.820 -0.038 0.000 2.386 229 A HA 0.119 4.438 4.320 -0.002 0.000 0.246 229 A C 0.371 177.934 177.584 -0.035 0.000 1.089 229 A CA -0.172 51.846 52.037 -0.032 0.000 0.790 229 A CB -0.381 18.603 19.000 -0.027 0.000 1.042 229 A HN 0.561 nan 8.150 nan 0.000 0.497 230 D N 0.683 121.062 120.400 -0.036 0.000 2.346 230 D HA 0.353 4.992 4.640 -0.002 0.000 0.260 230 D C 0.476 176.756 176.300 -0.033 0.000 1.252 230 D CA 0.569 54.544 54.000 -0.042 0.000 0.895 230 D CB 0.616 41.393 40.800 -0.038 0.000 1.097 230 D HN 0.320 nan 8.370 nan 0.000 0.489 231 S N 1.813 117.491 115.700 -0.036 0.000 4.213 231 S HA 0.474 4.943 4.470 -0.002 0.000 0.198 231 S C 1.571 176.143 174.600 -0.047 0.000 0.970 231 S CA 0.085 58.264 58.200 -0.035 0.000 1.707 231 S CB -0.076 63.105 63.200 -0.031 0.000 0.685 231 S HN 0.554 nan 8.310 nan 0.000 0.736 232 G N 0.063 108.827 108.800 -0.061 0.000 2.604 232 G HA2 0.257 4.216 3.960 -0.002 0.000 0.216 232 G HA3 0.257 4.216 3.960 -0.002 0.000 0.216 232 G C 0.772 175.584 174.900 -0.146 0.000 1.265 232 G CA 1.446 46.485 45.100 -0.102 0.000 0.804 232 G HN 0.793 nan 8.290 nan 0.000 0.579 233 G N -1.306 107.419 108.800 -0.125 0.000 3.249 233 G HA2 0.146 4.105 3.960 -0.002 0.000 0.143 233 G HA3 0.146 4.105 3.960 -0.002 0.000 0.143 233 G C 1.216 176.188 174.900 0.121 0.000 1.393 233 G CA 0.728 45.773 45.100 -0.091 0.000 1.216 233 G HN 0.104 nan 8.290 nan 0.000 0.728 234 K N 1.545 122.079 120.400 0.223 0.000 2.127 234 K HA -0.202 4.117 4.320 -0.002 0.000 0.212 234 K C 2.351 178.996 176.600 0.076 0.000 1.050 234 K CA 1.924 58.399 56.287 0.314 0.000 0.929 234 K CB -0.346 32.380 32.500 0.375 0.000 0.715 234 K HN 0.695 nan 8.250 nan 0.000 0.457 235 E N 1.794 122.009 120.200 0.024 0.000 2.233 235 E HA -0.228 4.121 4.350 -0.002 0.000 0.199 235 E C 1.890 178.441 176.600 -0.082 0.000 1.004 235 E CA 1.634 58.036 56.400 0.004 0.000 0.819 235 E CB -0.946 28.758 29.700 0.007 0.000 0.738 235 E HN 0.671 nan 8.360 nan 0.000 0.478 236 I N -2.861 117.553 120.570 -0.260 0.000 2.850 236 I HA -0.078 4.091 4.170 -0.002 0.000 0.266 236 I C 1.490 177.348 176.117 -0.430 0.000 1.257 236 I CA 1.033 62.099 61.300 -0.389 0.000 1.465 236 I CB -0.622 37.063 38.000 -0.526 0.000 1.091 236 I HN -0.146 nan 8.210 nan 0.000 0.467 237 F N 1.101 120.950 119.950 -0.169 0.000 2.639 237 F HA 0.192 4.718 4.527 -0.001 0.000 0.302 237 F C 2.461 178.173 175.800 -0.147 0.000 1.097 237 F CA 0.040 57.866 58.000 -0.290 0.000 1.294 237 F CB 0.070 38.690 39.000 -0.633 0.000 1.027 237 F HN 0.145 nan 8.300 nan 0.000 0.550 238 S N 0.524 116.274 115.700 0.083 0.000 2.383 238 S HA -0.184 4.285 4.470 -0.002 0.000 0.229 238 S C 1.591 176.225 174.600 0.056 0.000 1.030 238 S CA 1.177 59.438 58.200 0.101 0.000 1.002 238 S CB -0.475 62.823 63.200 0.163 0.000 0.829 238 S HN 0.523 nan 8.310 nan 0.000 0.467 239 L N 0.531 121.791 121.223 0.061 0.000 2.592 239 L HA 0.327 4.666 4.340 -0.002 0.000 0.227 239 L C 2.062 178.975 176.870 0.072 0.000 1.127 239 L CA -0.048 54.827 54.840 0.058 0.000 0.884 239 L CB -0.173 41.948 42.059 0.103 0.000 1.065 239 L HN 0.314 nan 8.230 nan 0.000 0.457 240 L N 0.454 121.676 121.223 -0.002 0.000 2.012 240 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 240 L C -0.227 176.707 176.870 0.107 0.000 1.073 240 L CA 1.772 56.545 54.840 -0.111 0.000 0.748 240 L CB -1.746 39.982 42.059 -0.552 0.000 0.891 240 L HN 0.253 nan 8.230 nan 0.000 0.431 241 P HA -0.175 nan 4.420 nan 0.000 0.217 241 P C 1.337 178.774 177.300 0.228 0.000 1.150 241 P CA 1.433 64.676 63.100 0.240 0.000 0.832 241 P CB -0.030 31.783 31.700 0.188 0.000 0.787 242 H N -0.689 118.456 119.070 0.125 0.000 2.357 242 H HA 0.002 4.557 4.556 -0.002 0.000 0.301 242 H C 1.785 177.190 175.328 0.128 0.000 1.082 242 H CA 1.713 57.849 56.048 0.146 0.000 1.342 242 H CB -0.659 29.158 29.762 0.092 0.000 1.389 242 H HN -0.030 nan 8.280 nan 0.000 0.511 243 M N -0.448 119.163 119.600 0.019 0.000 2.319 243 M HA -0.012 4.467 4.480 -0.002 0.000 0.265 243 M C 2.574 178.866 176.300 -0.013 0.000 1.068 243 M CA 1.048 56.292 55.300 -0.095 0.000 1.118 243 M CB -0.070 32.495 32.600 -0.057 0.000 1.395 243 M HN 0.460 nan 8.290 nan 0.000 0.435 244 A N 0.807 123.716 122.820 0.149 0.000 1.902 244 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 244 A C 1.732 179.380 177.584 0.107 0.000 1.181 244 A CA 1.890 54.042 52.037 0.192 0.000 0.623 244 A CB -0.586 18.586 19.000 0.287 0.000 0.818 244 A HN 0.349 nan 8.150 nan 0.000 0.443 245 D N -0.847 119.619 120.400 0.110 0.000 2.097 245 D HA -0.149 4.490 4.640 -0.002 0.000 0.195 245 D C 1.869 178.249 176.300 0.134 0.000 0.989 245 D CA 1.810 55.925 54.000 0.191 0.000 0.827 245 D CB -0.424 40.552 40.800 0.294 0.000 0.966 245 D HN 0.408 nan 8.370 nan 0.000 0.456 246 M N 0.911 120.436 119.600 -0.124 0.000 2.080 246 M HA -0.132 4.347 4.480 -0.002 0.000 0.260 246 M C 2.008 178.124 176.300 -0.306 0.000 1.068 246 M CA 1.539 56.553 55.300 -0.476 0.000 1.109 246 M CB -0.424 31.855 32.600 -0.535 0.000 1.342 246 M HN -0.192 nan 8.290 nan 0.000 0.405 247 S N -0.317 115.211 115.700 -0.288 0.000 2.368 247 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 247 S C 1.866 175.978 174.600 -0.814 0.000 1.030 247 S CA 1.814 59.659 58.200 -0.592 0.000 0.999 247 S CB -0.851 62.112 63.200 -0.396 0.000 0.844 247 S HN 0.638 nan 8.310 nan 0.000 0.459 248 T N 1.028 115.451 114.554 -0.218 0.000 2.720 248 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 248 T C 1.555 176.258 174.700 0.004 0.000 1.037 248 T CA 1.505 63.634 62.100 0.049 0.000 1.144 248 T CB -0.490 68.481 68.868 0.170 0.000 0.864 248 T HN 0.492 nan 8.240 nan 0.000 0.444 249 Y N 1.508 121.744 120.300 -0.107 0.000 2.128 249 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 249 Y C 2.295 178.079 175.900 -0.194 0.000 1.154 249 Y CA 1.303 59.355 58.100 -0.080 0.000 1.149 249 Y CB -0.348 38.041 38.460 -0.117 0.000 0.976 249 Y HN 0.038 nan 8.280 nan 0.000 0.505 250 M N -0.653 118.730 119.600 -0.362 0.000 2.086 250 M HA -0.217 4.262 4.480 -0.002 0.000 0.261 250 M C 2.271 178.317 176.300 -0.423 0.000 1.067 250 M CA 1.634 56.617 55.300 -0.529 0.000 1.116 250 M CB -1.717 30.474 32.600 -0.681 0.000 1.348 250 M HN 0.365 nan 8.290 nan 0.000 0.407 251 F N 0.546 120.370 119.950 -0.210 0.000 2.161 251 F HA -0.266 4.259 4.527 -0.002 0.000 0.300 251 F C 2.436 178.118 175.800 -0.197 0.000 1.089 251 F CA 0.814 58.706 58.000 -0.180 0.000 1.282 251 F CB -0.542 38.405 39.000 -0.088 0.000 1.010 251 F HN 0.208 nan 8.300 nan 0.000 0.485 252 K N 0.330 120.712 120.400 -0.030 0.000 2.057 252 K HA -0.119 4.200 4.320 -0.002 0.000 0.207 252 K C 2.401 178.898 176.600 -0.172 0.000 1.049 252 K CA 1.189 57.419 56.287 -0.096 0.000 0.931 252 K CB -0.718 31.719 32.500 -0.105 0.000 0.714 252 K HN 0.335 nan 8.250 nan 0.000 0.440 253 G N 1.271 109.893 108.800 -0.296 0.000 2.422 253 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.218 253 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.218 253 G C 1.377 176.162 174.900 -0.193 0.000 1.140 253 G CA 0.365 45.299 45.100 -0.276 0.000 0.775 253 G HN 0.050 nan 8.290 nan 0.000 0.545 254 I N 1.157 121.605 120.570 -0.204 0.000 2.252 254 I HA -0.029 4.140 4.170 -0.002 0.000 0.245 254 I C 2.745 178.804 176.117 -0.098 0.000 1.102 254 I CA 0.383 61.584 61.300 -0.165 0.000 1.385 254 I CB -0.877 37.036 38.000 -0.144 0.000 1.064 254 I HN 0.172 nan 8.210 nan 0.000 0.414 255 I N 0.173 120.681 120.570 -0.104 0.000 2.226 255 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 255 I C 2.440 178.492 176.117 -0.109 0.000 1.100 255 I CA 1.135 62.365 61.300 -0.117 0.000 1.374 255 I CB -0.319 37.636 38.000 -0.075 0.000 1.057 255 I HN 0.101 nan 8.210 nan 0.000 0.413 256 S N 0.797 116.451 115.700 -0.076 0.000 2.383 256 S HA -0.176 4.293 4.470 -0.002 0.000 0.227 256 S C 1.841 176.414 174.600 -0.045 0.000 1.026 256 S CA 1.151 59.316 58.200 -0.058 0.000 0.981 256 S CB -0.519 62.650 63.200 -0.053 0.000 0.818 256 S HN 0.424 nan 8.310 nan 0.000 0.472 257 F N 3.021 122.858 119.950 -0.188 0.000 2.069 257 F HA -0.175 4.351 4.527 -0.002 0.000 0.298 257 F C 2.390 178.052 175.800 -0.229 0.000 1.113 257 F CA 1.196 59.086 58.000 -0.185 0.000 1.214 257 F CB -0.922 37.946 39.000 -0.220 0.000 0.978 257 F HN 0.175 nan 8.300 nan 0.000 0.474 258 A N 0.427 123.012 122.820 -0.391 0.000 1.883 258 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 258 A C 2.250 179.512 177.584 -0.536 0.000 1.186 258 A CA 2.131 53.667 52.037 -0.835 0.000 0.624 258 A CB -0.858 17.342 19.000 -1.333 0.000 0.822 258 A HN 0.515 nan 8.150 nan 0.000 0.444 259 K N -0.406 119.848 120.400 -0.242 0.000 2.152 259 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 259 K C 1.802 178.390 176.600 -0.021 0.000 1.048 259 K CA 1.437 57.725 56.287 0.002 0.000 0.933 259 K CB -0.434 32.065 32.500 -0.001 0.000 0.721 259 K HN 0.529 nan 8.250 nan 0.000 0.447 260 V N 0.255 120.102 119.914 -0.112 0.000 3.041 260 V HA 0.050 4.169 4.120 -0.002 0.000 0.260 260 V C 0.721 176.760 176.094 -0.091 0.000 1.105 260 V CA 0.578 62.821 62.300 -0.095 0.000 1.125 260 V CB -0.388 31.376 31.823 -0.099 0.000 0.730 260 V HN 0.076 nan 8.190 nan 0.000 0.479 261 I N 2.520 123.026 120.570 -0.106 0.000 2.379 261 I HA 0.155 4.324 4.170 -0.002 0.000 0.290 261 I C 1.877 178.055 176.117 0.103 0.000 1.063 261 I CA 0.529 61.835 61.300 0.010 0.000 1.351 261 I CB 1.438 39.470 38.000 0.053 0.000 1.410 261 I HN 0.381 nan 8.210 nan 0.000 0.505 262 S N 5.439 121.111 115.700 -0.046 0.000 2.365 262 S HA -0.278 4.191 4.470 -0.002 0.000 0.225 262 S C 1.753 176.323 174.600 -0.051 0.000 1.039 262 S CA 1.271 59.388 58.200 -0.138 0.000 1.033 262 S CB -0.701 62.292 63.200 -0.345 0.000 0.887 262 S HN 0.671 nan 8.310 nan 0.000 0.447 263 Y N 0.519 120.922 120.300 0.172 0.000 2.256 263 Y HA -0.008 4.541 4.550 -0.002 0.000 0.288 263 Y C 2.255 178.386 175.900 0.385 0.000 1.155 263 Y CA 1.085 59.297 58.100 0.186 0.000 1.203 263 Y CB -0.613 37.880 38.460 0.056 0.000 0.980 263 Y HN 0.365 nan 8.280 nan 0.000 0.530 264 F N 0.516 120.774 119.950 0.514 0.000 2.219 264 F HA 0.001 4.527 4.527 -0.002 0.000 0.294 264 F C 2.415 178.294 175.800 0.133 0.000 1.086 264 F CA 1.053 59.257 58.000 0.339 0.000 1.330 264 F CB -0.262 38.801 39.000 0.104 0.000 1.047 264 F HN -0.248 nan 8.300 nan 0.000 0.495 265 R N 0.363 120.978 120.500 0.192 0.000 2.096 265 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 265 R C 1.549 177.831 176.300 -0.030 0.000 1.127 265 R CA 1.657 57.785 56.100 0.048 0.000 0.968 265 R CB -0.513 29.827 30.300 0.067 0.000 0.861 265 R HN 0.305 nan 8.270 nan 0.000 0.440 266 D N 0.467 120.873 120.400 0.010 0.000 2.350 266 D HA -0.052 4.587 4.640 -0.002 0.000 0.216 266 D C 0.567 176.853 176.300 -0.024 0.000 0.968 266 D CA 0.653 54.651 54.000 -0.003 0.000 0.894 266 D CB 0.040 40.850 40.800 0.018 0.000 0.909 266 D HN 0.187 nan 8.370 nan 0.000 0.520 267 L N 1.893 123.072 121.223 -0.073 0.000 2.436 267 L HA 0.189 4.528 4.340 -0.002 0.000 0.265 267 L C -1.935 174.849 176.870 -0.143 0.000 1.168 267 L CA -1.776 52.998 54.840 -0.111 0.000 0.815 267 L CB 0.315 42.255 42.059 -0.197 0.000 1.109 267 L HN -0.237 nan 8.230 nan 0.000 0.462 268 P HA -0.040 nan 4.420 nan 0.000 0.266 268 P C 0.783 178.015 177.300 -0.114 0.000 1.195 268 P CA -0.024 63.028 63.100 -0.080 0.000 0.768 268 P CB 0.802 32.469 31.700 -0.054 0.000 0.838 269 I N 3.207 123.734 120.570 -0.071 0.000 2.248 269 I HA -0.326 3.842 4.170 -0.002 0.000 0.248 269 I C 2.505 178.586 176.117 -0.059 0.000 1.107 269 I CA 2.620 63.892 61.300 -0.047 0.000 1.373 269 I CB -0.875 37.167 38.000 0.070 0.000 1.055 269 I HN 0.498 nan 8.210 nan 0.000 0.418 270 E N -0.711 119.453 120.200 -0.061 0.000 2.204 270 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 270 E C 1.831 178.376 176.600 -0.092 0.000 0.989 270 E CA 1.544 57.903 56.400 -0.069 0.000 0.824 270 E CB -0.772 28.894 29.700 -0.057 0.000 0.756 270 E HN 0.569 nan 8.360 nan 0.000 0.477 271 D N -0.023 120.311 120.400 -0.110 0.000 2.162 271 D HA -0.080 4.559 4.640 -0.002 0.000 0.203 271 D C 2.182 178.370 176.300 -0.186 0.000 0.967 271 D CA 1.042 54.968 54.000 -0.122 0.000 0.840 271 D CB -0.184 40.546 40.800 -0.116 0.000 0.972 271 D HN 0.555 nan 8.370 nan 0.000 0.482 272 Q N 0.141 119.758 119.800 -0.305 0.000 2.096 272 Q HA -0.113 4.226 4.340 -0.002 0.000 0.204 272 Q C 2.407 178.412 176.000 0.008 0.000 0.982 272 Q CA 0.874 56.432 55.803 -0.409 0.000 0.850 272 Q CB 0.006 28.428 28.738 -0.526 0.000 0.901 272 Q HN 0.352 nan 8.270 nan 0.000 0.422 273 I N 0.162 120.695 120.570 -0.061 0.000 2.179 273 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 273 I C 2.259 178.271 176.117 -0.176 0.000 1.088 273 I CA 0.960 62.193 61.300 -0.111 0.000 1.357 273 I CB -0.204 37.702 38.000 -0.158 0.000 1.051 273 I HN 0.099 nan 8.210 nan 0.000 0.409 274 S N 0.745 116.354 115.700 -0.152 0.000 2.383 274 S HA -0.060 4.408 4.470 -0.002 0.000 0.227 274 S C 1.984 176.520 174.600 -0.105 0.000 1.026 274 S CA 1.076 59.190 58.200 -0.143 0.000 0.981 274 S CB -0.217 62.926 63.200 -0.095 0.000 0.818 274 S HN 0.330 nan 8.310 nan 0.000 0.472 275 L N 0.742 121.931 121.223 -0.058 0.000 2.093 275 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 275 L C 2.184 179.012 176.870 -0.071 0.000 1.085 275 L CA 0.940 55.762 54.840 -0.031 0.000 0.755 275 L CB -0.454 41.636 42.059 0.051 0.000 0.904 275 L HN 0.297 nan 8.230 nan 0.000 0.435 276 L N -0.354 120.831 121.223 -0.063 0.000 2.072 276 L HA -0.175 4.164 4.340 -0.002 0.000 0.205 276 L C 2.632 179.349 176.870 -0.256 0.000 1.079 276 L CA 1.225 55.973 54.840 -0.153 0.000 0.752 276 L CB -0.306 41.688 42.059 -0.108 0.000 0.906 276 L HN 0.219 nan 8.230 nan 0.000 0.436 277 K N -0.203 120.033 120.400 -0.273 0.000 2.097 277 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 277 K C 2.065 178.499 176.600 -0.277 0.000 1.049 277 K CA 1.341 57.414 56.287 -0.356 0.000 0.933 277 K CB -0.418 31.890 32.500 -0.319 0.000 0.717 277 K HN 0.367 nan 8.250 nan 0.000 0.442 278 G N 0.862 109.558 108.800 -0.173 0.000 2.421 278 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.217 278 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.217 278 G C 1.484 176.337 174.900 -0.077 0.000 1.143 278 G CA 0.734 45.773 45.100 -0.102 0.000 0.784 278 G HN 0.345 nan 8.290 nan 0.000 0.541 279 A N 0.372 123.128 122.820 -0.107 0.000 2.169 279 A HA 0.662 4.980 4.320 -0.002 0.000 0.210 279 A C 2.579 180.113 177.584 -0.084 0.000 1.168 279 A CA 1.306 53.294 52.037 -0.083 0.000 0.813 279 A CB -0.307 18.627 19.000 -0.109 0.000 0.861 279 A HN 0.599 nan 8.150 nan 0.000 0.481 280 A N 0.171 122.886 122.820 -0.175 0.000 1.894 280 A HA -0.280 4.039 4.320 -0.002 0.000 0.220 280 A C 2.007 179.628 177.584 0.062 0.000 1.237 280 A CA 2.064 53.973 52.037 -0.214 0.000 0.660 280 A CB -1.079 17.519 19.000 -0.670 0.000 0.835 280 A HN 0.955 nan 8.150 nan 0.000 0.461 281 F N 0.759 120.737 119.950 0.046 0.000 2.134 281 F HA -0.155 4.370 4.527 -0.002 0.000 0.299 281 F C 2.195 178.028 175.800 0.055 0.000 1.097 281 F CA 2.207 60.351 58.000 0.239 0.000 1.264 281 F CB -0.246 38.903 39.000 0.248 0.000 1.001 281 F HN 0.409 nan 8.300 nan 0.000 0.479 282 E N 0.204 120.463 120.200 0.098 0.000 2.051 282 E HA -0.212 4.136 4.350 -0.002 0.000 0.192 282 E C 2.064 178.552 176.600 -0.185 0.000 0.991 282 E CA 1.503 57.852 56.400 -0.085 0.000 0.799 282 E CB -0.303 29.392 29.700 -0.009 0.000 0.748 282 E HN 0.344 nan 8.360 nan 0.000 0.449 283 L N 0.496 121.620 121.223 -0.164 0.000 2.156 283 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 283 L C 2.466 179.127 176.870 -0.349 0.000 1.095 283 L CA 1.030 55.718 54.840 -0.253 0.000 0.770 283 L CB -0.626 41.264 42.059 -0.282 0.000 0.914 283 L HN 0.329 nan 8.230 nan 0.000 0.439 284 C N -0.695 118.423 119.300 -0.303 0.000 2.446 284 C HA -0.150 4.309 4.460 -0.002 0.000 0.277 284 C C 2.882 177.546 174.990 -0.543 0.000 1.275 284 C CA 0.565 59.291 59.018 -0.487 0.000 1.727 284 C CB -0.545 27.014 27.740 -0.302 0.000 2.010 284 C HN 0.539 nan 8.230 nan 0.000 0.486 285 Q N 0.496 120.062 119.800 -0.390 0.000 2.119 285 Q HA -0.019 4.319 4.340 -0.002 0.000 0.201 285 Q C 2.275 178.296 176.000 0.035 0.000 0.972 285 Q CA 1.320 57.022 55.803 -0.168 0.000 0.847 285 Q CB -0.543 27.906 28.738 -0.482 0.000 0.903 285 Q HN 0.708 nan 8.270 nan 0.000 0.433 286 L N 0.021 121.199 121.223 -0.074 0.000 2.056 286 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 286 L C 2.591 179.439 176.870 -0.038 0.000 1.078 286 L CA 1.083 55.959 54.840 0.060 0.000 0.749 286 L CB -0.253 41.815 42.059 0.014 0.000 0.901 286 L HN 0.165 nan 8.230 nan 0.000 0.433 287 R N -0.718 119.603 120.500 -0.298 0.000 2.092 287 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 287 R C 2.303 178.567 176.300 -0.060 0.000 1.119 287 R CA 1.399 57.226 56.100 -0.456 0.000 0.970 287 R CB -0.372 29.247 30.300 -1.135 0.000 0.864 287 R HN 0.260 nan 8.270 nan 0.000 0.440 288 F N 1.054 121.024 119.950 0.032 0.000 2.216 288 F HA -0.213 4.313 4.527 -0.002 0.000 0.300 288 F C 2.498 178.551 175.800 0.422 0.000 1.085 288 F CA 0.612 58.730 58.000 0.196 0.000 1.326 288 F CB -0.207 38.749 39.000 -0.073 0.000 1.027 288 F HN 0.181 nan 8.300 nan 0.000 0.497 289 N N 0.560 119.632 118.700 0.620 0.000 2.205 289 N HA -0.187 4.552 4.740 -0.002 0.000 0.186 289 N C 1.791 177.515 175.510 0.356 0.000 1.015 289 N CA 1.895 55.310 53.050 0.608 0.000 0.862 289 N CB -0.149 38.665 38.487 0.545 0.000 0.986 289 N HN 0.309 nan 8.380 nan 0.000 0.429 290 T N -1.650 112.975 114.554 0.118 0.000 3.051 290 T HA -0.036 4.313 4.350 -0.002 0.000 0.269 290 T C 1.620 176.419 174.700 0.165 0.000 1.127 290 T CA 1.151 63.236 62.100 -0.025 0.000 1.107 290 T CB -0.260 68.477 68.868 -0.218 0.000 0.898 290 T HN 0.111 nan 8.240 nan 0.000 0.517 291 V N -2.836 117.280 119.914 0.337 0.000 3.276 291 V HA 0.531 4.649 4.120 -0.002 0.000 0.319 291 V C 0.128 176.401 176.094 0.298 0.000 1.427 291 V CA -1.255 61.238 62.300 0.322 0.000 1.102 291 V CB -1.147 30.956 31.823 0.467 0.000 1.020 291 V HN 0.301 nan 8.190 nan 0.000 0.456 292 F N 3.247 123.240 119.950 0.072 0.000 2.410 292 F HA 0.593 5.119 4.527 -0.002 0.000 0.348 292 F C 0.193 175.845 175.800 -0.246 0.000 1.106 292 F CA -1.229 56.599 58.000 -0.286 0.000 1.163 292 F CB 0.903 39.651 39.000 -0.420 0.000 1.129 292 F HN 0.167 nan 8.300 nan 0.000 0.516 293 N N 4.942 123.117 118.700 -0.875 0.000 2.527 293 N HA 0.286 5.025 4.740 -0.002 0.000 0.236 293 N C 0.334 175.145 175.510 -1.166 0.000 0.999 293 N CA 0.183 52.796 53.050 -0.728 0.000 0.935 293 N CB 1.436 39.682 38.487 -0.402 0.000 1.132 293 N HN 0.786 nan 8.380 nan 0.000 0.511 294 A N 3.483 125.713 122.820 -0.984 0.000 2.172 294 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 294 A C 1.548 179.013 177.584 -0.198 0.000 1.154 294 A CA 0.855 52.464 52.037 -0.712 0.000 0.701 294 A CB -0.040 18.803 19.000 -0.261 0.000 0.789 294 A HN 0.715 nan 8.150 nan 0.000 0.465 295 E N -0.077 119.999 120.200 -0.207 0.000 2.158 295 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 295 E C 1.772 178.315 176.600 -0.095 0.000 0.982 295 E CA 1.667 58.010 56.400 -0.094 0.000 0.823 295 E CB -0.767 28.881 29.700 -0.086 0.000 0.766 295 E HN 0.744 nan 8.360 nan 0.000 0.468 296 T N -3.107 111.342 114.554 -0.175 0.000 3.023 296 T HA 0.359 4.708 4.350 -0.002 0.000 0.253 296 T C 1.392 176.008 174.700 -0.140 0.000 1.038 296 T CA 0.427 62.446 62.100 -0.135 0.000 0.962 296 T CB 0.409 69.198 68.868 -0.132 0.000 1.018 296 T HN 0.226 nan 8.240 nan 0.000 0.521 297 G N 1.394 110.042 108.800 -0.255 0.000 2.273 297 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.280 297 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.280 297 G C -0.042 174.735 174.900 -0.205 0.000 1.047 297 G CA 0.314 45.318 45.100 -0.160 0.000 0.869 297 G HN 0.766 nan 8.290 nan 0.000 0.502 298 T N 0.198 114.508 114.554 -0.407 0.000 2.861 298 T HA 0.519 4.868 4.350 -0.002 0.000 0.287 298 T C -0.231 174.353 174.700 -0.194 0.000 1.003 298 T CA -0.548 61.444 62.100 -0.179 0.000 0.977 298 T CB 1.292 70.099 68.868 -0.102 0.000 0.996 298 T HN 0.293 nan 8.240 nan 0.000 0.448 299 W N 2.698 124.087 121.300 0.148 0.000 2.316 299 W HA 0.308 4.968 4.660 -0.001 0.000 0.308 299 W C 0.133 176.675 176.519 0.039 0.000 1.106 299 W CA -0.595 56.832 57.345 0.137 0.000 1.262 299 W CB 0.526 30.008 29.460 0.037 0.000 1.233 299 W HN 0.674 nan 8.180 nan 0.000 0.447 300 E N 2.496 122.805 120.200 0.182 0.000 2.001 300 E HA 0.180 4.529 4.350 -0.002 0.000 0.279 300 E C -0.474 176.155 176.600 0.049 0.000 1.045 300 E CA -0.187 56.253 56.400 0.066 0.000 0.833 300 E CB 0.533 30.254 29.700 0.034 0.000 1.077 300 E HN 0.176 nan 8.360 nan 0.000 0.397 301 C N 4.024 123.244 119.300 -0.135 0.000 2.494 301 C HA 0.460 4.918 4.460 -0.002 0.000 0.424 301 C C 1.346 176.195 174.990 -0.236 0.000 1.188 301 C CA -0.193 58.502 59.018 -0.538 0.000 1.620 301 C CB -1.338 25.745 27.740 -1.095 0.000 1.706 301 C HN 1.085 nan 8.230 nan 0.000 0.543 302 G N 2.732 111.584 108.800 0.087 0.000 2.565 302 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.295 302 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.295 302 G C 0.984 175.912 174.900 0.046 0.000 1.165 302 G CA 0.395 45.580 45.100 0.142 0.000 0.977 302 G HN 0.531 nan 8.290 nan 0.000 0.546 303 R N -0.026 120.506 120.500 0.054 0.000 2.299 303 R HA 0.332 4.671 4.340 -0.002 0.000 0.197 303 R C 0.876 177.163 176.300 -0.022 0.000 0.971 303 R CA 0.122 56.240 56.100 0.029 0.000 1.030 303 R CB -0.131 30.207 30.300 0.064 0.000 0.932 303 R HN 0.370 nan 8.270 nan 0.000 0.477 304 L N 0.035 121.204 121.223 -0.089 0.000 2.334 304 L HA 0.324 4.663 4.340 -0.002 0.000 0.275 304 L C -0.226 176.433 176.870 -0.351 0.000 1.036 304 L CA -0.380 54.316 54.840 -0.241 0.000 0.807 304 L CB 2.072 43.968 42.059 -0.273 0.000 1.231 304 L HN -0.128 nan 8.230 nan 0.000 0.438 305 S N 0.642 116.043 115.700 -0.498 0.000 2.540 305 S HA 0.590 5.058 4.470 -0.002 0.000 0.275 305 S C -1.565 172.667 174.600 -0.613 0.000 1.123 305 S CA -0.544 57.418 58.200 -0.397 0.000 0.907 305 S CB 1.366 64.467 63.200 -0.166 0.000 1.081 305 S HN 0.278 nan 8.310 nan 0.000 0.476 306 Y N 0.691 121.044 120.300 0.088 0.000 2.338 306 Y HA 0.508 5.057 4.550 -0.002 0.000 0.328 306 Y C 0.049 176.092 175.900 0.238 0.000 0.965 306 Y CA -0.815 57.372 58.100 0.145 0.000 1.208 306 Y CB 1.327 39.855 38.460 0.113 0.000 1.132 306 Y HN 0.639 nan 8.280 nan 0.000 0.469 307 C N 5.951 125.407 119.300 0.260 0.000 2.298 307 C HA 0.535 4.994 4.460 -0.002 0.000 0.323 307 C C -0.383 174.737 174.990 0.216 0.000 1.284 307 C CA -0.970 58.160 59.018 0.186 0.000 1.577 307 C CB -0.665 27.124 27.740 0.083 0.000 2.249 307 C HN 0.723 nan 8.230 nan 0.000 0.497 308 L N 6.372 127.735 121.223 0.234 0.000 2.584 308 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 308 L C 1.127 178.085 176.870 0.146 0.000 1.195 308 L CA 1.013 55.993 54.840 0.233 0.000 0.920 308 L CB -0.329 41.877 42.059 0.245 0.000 1.173 308 L HN 0.718 nan 8.230 nan 0.000 0.489 317 Q N 0.752 120.548 119.800 -0.006 0.000 2.212 317 Q HA 0.082 4.421 4.340 -0.002 0.000 0.199 317 Q C 1.851 177.871 176.000 0.032 0.000 0.950 317 Q CA 0.563 56.374 55.803 0.014 0.000 0.863 317 Q CB 0.361 29.110 28.738 0.018 0.000 0.944 317 Q HN 0.333 nan 8.270 nan 0.000 0.465 318 L N 0.591 121.832 121.223 0.030 0.000 1.989 318 L HA -0.207 4.131 4.340 -0.002 0.000 0.211 318 L C 2.000 178.919 176.870 0.083 0.000 1.071 318 L CA 0.723 55.607 54.840 0.074 0.000 0.749 318 L CB -0.630 41.473 42.059 0.073 0.000 0.890 318 L HN 0.337 nan 8.230 nan 0.000 0.431 319 L N 0.050 121.286 121.223 0.022 0.000 2.556 319 L HA -0.197 4.142 4.340 -0.002 0.000 0.230 319 L C 2.259 179.172 176.870 0.071 0.000 1.163 319 L CA 1.491 56.355 54.840 0.041 0.000 0.819 319 L CB -1.503 40.548 42.059 -0.013 0.000 0.939 319 L HN 0.387 nan 8.230 nan 0.000 0.452 320 L N -0.783 120.481 121.223 0.068 0.000 2.270 320 L HA 0.013 4.352 4.340 -0.002 0.000 0.210 320 L C 1.008 177.933 176.870 0.092 0.000 1.104 320 L CA 0.086 54.967 54.840 0.068 0.000 0.804 320 L CB -0.081 42.008 42.059 0.049 0.000 0.937 320 L HN 0.109 nan 8.230 nan 0.000 0.450 321 E N 0.979 121.251 120.200 0.120 0.000 2.152 321 E HA 0.116 4.465 4.350 -0.002 0.000 0.285 321 E C -1.733 174.980 176.600 0.188 0.000 1.043 321 E CA -2.357 54.133 56.400 0.151 0.000 0.839 321 E CB 1.159 30.960 29.700 0.168 0.000 1.069 321 E HN -0.133 nan 8.360 nan 0.000 0.399 322 P HA -0.222 nan 4.420 nan 0.000 0.216 322 P C 1.029 178.469 177.300 0.233 0.000 1.154 322 P CA 1.206 64.420 63.100 0.189 0.000 0.865 322 P CB 0.074 31.870 31.700 0.160 0.000 0.789 323 M N -1.529 118.213 119.600 0.237 0.000 2.254 323 M HA -0.035 4.444 4.480 -0.002 0.000 0.265 323 M C 1.804 178.318 176.300 0.356 0.000 1.066 323 M CA 1.569 56.995 55.300 0.210 0.000 1.123 323 M CB -1.251 31.404 32.600 0.091 0.000 1.388 323 M HN -0.171 nan 8.290 nan 0.000 0.425 324 L N -0.829 120.605 121.223 0.352 0.000 2.072 324 L HA -0.164 4.175 4.340 -0.002 0.000 0.205 324 L C 2.385 179.521 176.870 0.443 0.000 1.079 324 L CA 1.331 56.416 54.840 0.409 0.000 0.752 324 L CB -0.963 41.323 42.059 0.378 0.000 0.906 324 L HN 0.296 nan 8.230 nan 0.000 0.436 325 K N 0.490 121.093 120.400 0.338 0.000 2.097 325 K HA -0.240 4.079 4.320 -0.002 0.000 0.206 325 K C 2.220 178.976 176.600 0.260 0.000 1.049 325 K CA 1.445 57.905 56.287 0.289 0.000 0.933 325 K CB -0.234 32.379 32.500 0.189 0.000 0.717 325 K HN 0.125 nan 8.250 nan 0.000 0.442 326 F N 1.754 121.768 119.950 0.107 0.000 2.134 326 F HA -0.248 4.278 4.527 -0.001 0.000 0.299 326 F C 2.252 178.022 175.800 -0.051 0.000 1.097 326 F CA 1.702 59.704 58.000 0.003 0.000 1.264 326 F CB -0.186 38.769 39.000 -0.075 0.000 1.001 326 F HN 0.176 nan 8.300 nan 0.000 0.479 327 H N -1.227 117.925 119.070 0.136 0.000 2.353 327 H HA -0.162 4.393 4.556 -0.002 0.000 0.300 327 H C 2.221 177.466 175.328 -0.138 0.000 1.090 327 H CA 2.228 58.198 56.048 -0.131 0.000 1.327 327 H CB -0.865 28.542 29.762 -0.592 0.000 1.383 327 H HN 0.366 nan 8.280 nan 0.000 0.508 328 Y N 0.510 120.915 120.300 0.176 0.000 2.097 328 Y HA -0.238 4.311 4.550 -0.002 0.000 0.282 328 Y C 3.065 179.008 175.900 0.072 0.000 1.152 328 Y CA 1.256 59.475 58.100 0.199 0.000 1.136 328 Y CB -0.284 38.274 38.460 0.164 0.000 0.975 328 Y HN 0.068 nan 8.280 nan 0.000 0.498 329 M N -1.222 118.446 119.600 0.113 0.000 2.086 329 M HA -0.212 4.267 4.480 -0.002 0.000 0.261 329 M C 2.215 178.452 176.300 -0.106 0.000 1.067 329 M CA 1.450 56.741 55.300 -0.015 0.000 1.116 329 M CB -0.598 31.947 32.600 -0.091 0.000 1.348 329 M HN 0.314 nan 8.290 nan 0.000 0.407 330 L N 0.762 121.820 121.223 -0.274 0.000 2.046 330 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 330 L C 2.315 179.161 176.870 -0.040 0.000 1.077 330 L CA 1.953 56.629 54.840 -0.274 0.000 0.747 330 L CB -0.723 41.048 42.059 -0.480 0.000 0.896 330 L HN 0.092 nan 8.230 nan 0.000 0.432 331 K N -0.023 120.418 120.400 0.069 0.000 2.063 331 K HA -0.219 4.100 4.320 -0.002 0.000 0.208 331 K C 2.233 178.897 176.600 0.107 0.000 1.048 331 K CA 1.575 57.956 56.287 0.157 0.000 0.928 331 K CB -0.259 32.366 32.500 0.208 0.000 0.713 331 K HN 0.242 nan 8.250 nan 0.000 0.442 332 K N 0.100 120.551 120.400 0.085 0.000 2.152 332 K HA -0.093 4.226 4.320 -0.002 0.000 0.206 332 K C 1.654 178.285 176.600 0.052 0.000 1.048 332 K CA 1.209 57.539 56.287 0.073 0.000 0.933 332 K CB -0.083 32.459 32.500 0.070 0.000 0.721 332 K HN 0.182 nan 8.250 nan 0.000 0.447 333 L N 0.797 122.032 121.223 0.020 0.000 2.465 333 L HA -0.089 4.250 4.340 -0.002 0.000 0.224 333 L C 0.214 177.087 176.870 0.006 0.000 1.145 333 L CA 0.513 55.353 54.840 -0.000 0.000 0.834 333 L CB -0.382 41.639 42.059 -0.063 0.000 0.944 333 L HN 0.307 nan 8.230 nan 0.000 0.451 334 Q N 0.873 120.700 119.800 0.046 0.000 2.443 334 Q HA -0.193 4.146 4.340 -0.002 0.000 0.337 334 Q C -0.411 175.617 176.000 0.046 0.000 1.401 334 Q CA 0.238 56.091 55.803 0.083 0.000 0.943 334 Q CB -1.739 27.056 28.738 0.096 0.000 1.177 334 Q HN 0.484 nan 8.270 nan 0.000 0.394 335 L N 0.502 121.716 121.223 -0.016 0.000 2.452 335 L HA 0.216 4.555 4.340 -0.002 0.000 0.267 335 L C 1.066 178.035 176.870 0.165 0.000 1.188 335 L CA -0.221 54.537 54.840 -0.136 0.000 0.821 335 L CB 0.335 42.071 42.059 -0.539 0.000 1.102 335 L HN 0.331 nan 8.230 nan 0.000 0.470 336 H N 0.636 119.760 119.070 0.091 0.000 2.546 336 H HA 0.059 4.614 4.556 -0.002 0.000 0.365 336 H C 0.453 175.910 175.328 0.214 0.000 1.220 336 H CA -0.985 55.160 56.048 0.162 0.000 1.386 336 H CB 1.414 31.289 29.762 0.188 0.000 1.510 336 H HN 0.573 nan 8.280 nan 0.000 0.591 337 E N 1.936 122.332 120.200 0.327 0.000 2.070 337 E HA -0.219 4.130 4.350 -0.002 0.000 0.197 337 E C 1.773 178.488 176.600 0.192 0.000 1.004 337 E CA 1.433 57.990 56.400 0.261 0.000 0.805 337 E CB -0.128 29.661 29.700 0.150 0.000 0.744 337 E HN 0.631 nan 8.360 nan 0.000 0.451 338 E N 0.937 121.189 120.200 0.087 0.000 2.085 338 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 338 E C 2.018 178.512 176.600 -0.177 0.000 0.994 338 E CA 1.354 57.685 56.400 -0.114 0.000 0.801 338 E CB -0.170 29.291 29.700 -0.399 0.000 0.743 338 E HN 0.387 nan 8.360 nan 0.000 0.453 339 E N -0.792 119.318 120.200 -0.151 0.000 2.150 339 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 339 E C 1.761 178.310 176.600 -0.084 0.000 0.985 339 E CA 0.752 57.066 56.400 -0.144 0.000 0.814 339 E CB -0.154 29.455 29.700 -0.152 0.000 0.752 339 E HN 0.376 nan 8.360 nan 0.000 0.466 340 Y N -0.035 120.264 120.300 -0.001 0.000 2.163 340 Y HA -0.195 4.354 4.550 -0.002 0.000 0.288 340 Y C 2.400 178.281 175.900 -0.031 0.000 1.136 340 Y CA 0.786 58.888 58.100 0.003 0.000 1.147 340 Y CB -0.040 38.442 38.460 0.036 0.000 0.987 340 Y HN -0.061 nan 8.280 nan 0.000 0.509 341 V N 0.021 120.025 119.914 0.150 0.000 2.626 341 V HA -0.240 3.879 4.120 -0.002 0.000 0.252 341 V C 1.901 178.041 176.094 0.077 0.000 1.067 341 V CA 1.513 63.867 62.300 0.090 0.000 1.081 341 V CB -0.377 31.533 31.823 0.145 0.000 0.686 341 V HN 0.396 nan 8.190 nan 0.000 0.468 342 L N -1.332 119.917 121.223 0.044 0.000 2.109 342 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 342 L C 2.492 179.383 176.870 0.035 0.000 1.086 342 L CA 1.671 56.537 54.840 0.043 0.000 0.760 342 L CB -0.351 41.738 42.059 0.050 0.000 0.910 342 L HN 0.299 nan 8.230 nan 0.000 0.437 343 M N -0.986 118.630 119.600 0.027 0.000 2.108 343 M HA -0.273 4.206 4.480 -0.002 0.000 0.261 343 M C 2.349 178.655 176.300 0.009 0.000 1.066 343 M CA 1.843 57.156 55.300 0.023 0.000 1.107 343 M CB -0.294 32.315 32.600 0.015 0.000 1.356 343 M HN 0.281 nan 8.290 nan 0.000 0.406 344 Q N -0.252 119.539 119.800 -0.014 0.000 2.050 344 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 344 Q C 2.221 178.214 176.000 -0.011 0.000 0.980 344 Q CA 1.742 57.502 55.803 -0.072 0.000 0.840 344 Q CB -0.352 28.235 28.738 -0.252 0.000 0.898 344 Q HN 0.592 nan 8.270 nan 0.000 0.424 345 A N 0.915 123.725 122.820 -0.017 0.000 1.908 345 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 345 A C 2.058 179.602 177.584 -0.067 0.000 1.181 345 A CA 1.364 53.284 52.037 -0.194 0.000 0.627 345 A CB -0.699 17.788 19.000 -0.854 0.000 0.818 345 A HN 0.318 nan 8.150 nan 0.000 0.445 346 I N -0.735 119.828 120.570 -0.011 0.000 2.226 346 I HA -0.215 3.954 4.170 -0.002 0.000 0.245 346 I C 2.870 179.044 176.117 0.096 0.000 1.100 346 I CA 1.511 62.877 61.300 0.110 0.000 1.374 346 I CB -0.221 37.851 38.000 0.120 0.000 1.057 346 I HN 0.436 nan 8.210 nan 0.000 0.413 347 S N 0.934 116.657 115.700 0.038 0.000 2.356 347 S HA -0.195 4.274 4.470 -0.002 0.000 0.223 347 S C 2.059 176.652 174.600 -0.012 0.000 1.032 347 S CA 1.342 59.548 58.200 0.010 0.000 1.005 347 S CB -0.362 62.826 63.200 -0.021 0.000 0.867 347 S HN 0.314 nan 8.310 nan 0.000 0.449 348 L N 0.765 121.958 121.223 -0.050 0.000 1.989 348 L HA 0.184 4.523 4.340 -0.002 0.000 0.211 348 L C 0.747 177.496 176.870 -0.201 0.000 1.071 348 L CA 1.755 56.486 54.840 -0.182 0.000 0.749 348 L CB -0.889 40.977 42.059 -0.321 0.000 0.890 348 L HN 0.392 nan 8.230 nan 0.000 0.431 349 F N 0.380 120.350 119.950 0.034 0.000 2.733 349 F HA 0.213 4.740 4.527 -0.002 0.000 0.344 349 F C 0.819 176.645 175.800 0.043 0.000 1.179 349 F CA -0.233 57.816 58.000 0.083 0.000 1.316 349 F CB -0.659 38.435 39.000 0.158 0.000 1.577 349 F HN -0.113 nan 8.300 nan 0.000 0.591 350 S N 3.388 119.156 115.700 0.112 0.000 2.411 350 S HA 0.140 4.609 4.470 -0.002 0.000 0.294 350 S C -1.254 173.354 174.600 0.013 0.000 1.115 350 S CA -1.105 57.130 58.200 0.058 0.000 1.071 350 S CB 0.957 64.175 63.200 0.031 0.000 0.967 350 S HN 0.207 nan 8.310 nan 0.000 0.488 351 P HA -0.107 nan 4.420 nan 0.000 0.222 351 P C 0.244 177.499 177.300 -0.075 0.000 1.147 351 P CA 1.015 63.971 63.100 -0.241 0.000 0.790 351 P CB -0.033 31.250 31.700 -0.695 0.000 0.780 352 D N -1.478 118.942 120.400 0.033 0.000 2.395 352 D HA 0.026 4.665 4.640 -0.002 0.000 0.226 352 D C 0.500 176.841 176.300 0.069 0.000 1.146 352 D CA -0.251 53.824 54.000 0.125 0.000 0.830 352 D CB -0.384 40.495 40.800 0.132 0.000 0.958 352 D HN -0.045 nan 8.370 nan 0.000 0.501 353 R N 1.482 122.005 120.500 0.039 0.000 2.543 353 R HA 0.277 4.616 4.340 -0.002 0.000 0.277 353 R C -2.337 173.972 176.300 0.016 0.000 1.074 353 R CA -1.843 54.264 56.100 0.012 0.000 1.076 353 R CB -0.472 29.819 30.300 -0.015 0.000 0.993 353 R HN 0.076 nan 8.270 nan 0.000 0.459 354 P HA 0.001 nan 4.420 nan 0.000 0.262 354 P C 0.665 177.959 177.300 -0.009 0.000 1.182 354 P CA 0.834 63.935 63.100 0.002 0.000 0.761 354 P CB 0.430 32.126 31.700 -0.007 0.000 0.795 355 G N 1.339 110.139 108.800 0.000 0.000 2.176 355 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.253 355 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.253 355 G C 0.107 175.004 174.900 -0.006 0.000 0.979 355 G CA -0.205 44.890 45.100 -0.009 0.000 0.641 355 G HN 0.536 nan 8.290 nan 0.000 0.530 356 V N 1.853 121.776 119.914 0.014 0.000 2.508 356 V HA 0.325 4.444 4.120 -0.002 0.000 0.281 356 V C 1.795 177.917 176.094 0.047 0.000 1.041 356 V CA 0.182 62.496 62.300 0.024 0.000 1.016 356 V CB 1.376 33.221 31.823 0.038 0.000 0.984 356 V HN 0.283 nan 8.190 nan 0.000 0.478 357 L N 3.037 124.277 121.223 0.028 0.000 2.189 357 L HA 0.087 4.426 4.340 -0.002 0.000 0.199 357 L C 1.485 178.389 176.870 0.057 0.000 1.074 357 L CA 0.626 55.485 54.840 0.033 0.000 0.783 357 L CB -0.140 41.924 42.059 0.008 0.000 0.955 357 L HN 0.630 nan 8.230 nan 0.000 0.460 358 Q N 0.250 120.078 119.800 0.046 0.000 3.141 358 Q HA -0.085 4.254 4.340 -0.002 0.000 0.304 358 Q C 0.780 176.833 176.000 0.088 0.000 1.305 358 Q CA 0.184 56.021 55.803 0.057 0.000 0.929 358 Q CB -0.153 28.605 28.738 0.032 0.000 1.701 358 Q HN 0.436 nan 8.270 nan 0.000 0.483 359 H N 1.292 120.375 119.070 0.022 0.000 2.353 359 H HA -0.222 4.333 4.556 -0.002 0.000 0.298 359 H C 2.212 177.561 175.328 0.036 0.000 1.103 359 H CA 2.440 58.506 56.048 0.030 0.000 1.293 359 H CB 0.422 30.197 29.762 0.021 0.000 1.372 359 H HN 0.281 nan 8.280 nan 0.000 0.501 360 R N -0.134 120.468 120.500 0.171 0.000 2.075 360 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 360 R C 2.112 178.431 176.300 0.032 0.000 1.126 360 R CA 1.510 57.675 56.100 0.109 0.000 0.963 360 R CB -0.575 29.785 30.300 0.101 0.000 0.858 360 R HN 0.273 nan 8.270 nan 0.000 0.435 361 V N -0.028 119.905 119.914 0.032 0.000 2.427 361 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 361 V C 2.171 178.275 176.094 0.017 0.000 1.051 361 V CA 1.525 63.837 62.300 0.019 0.000 1.048 361 V CB 0.016 31.859 31.823 0.033 0.000 0.666 361 V HN 0.227 nan 8.190 nan 0.000 0.456 362 V N 0.210 120.143 119.914 0.032 0.000 2.379 362 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 362 V C 2.346 178.455 176.094 0.024 0.000 1.044 362 V CA 2.136 64.492 62.300 0.093 0.000 1.036 362 V CB -0.574 31.306 31.823 0.095 0.000 0.664 362 V HN 0.606 nan 8.190 nan 0.000 0.453 363 D N 0.122 120.470 120.400 -0.088 0.000 2.123 363 D HA -0.214 4.425 4.640 -0.002 0.000 0.196 363 D C 2.239 178.516 176.300 -0.038 0.000 0.992 363 D CA 1.629 55.573 54.000 -0.093 0.000 0.833 363 D CB -0.066 40.645 40.800 -0.147 0.000 0.954 363 D HN 0.555 nan 8.370 nan 0.000 0.455 364 Q N -0.502 119.270 119.800 -0.046 0.000 2.123 364 Q HA -0.021 4.318 4.340 -0.002 0.000 0.199 364 Q C 2.548 178.458 176.000 -0.149 0.000 0.966 364 Q CA 0.602 56.361 55.803 -0.074 0.000 0.845 364 Q CB 0.018 28.716 28.738 -0.066 0.000 0.907 364 Q HN 0.336 nan 8.270 nan 0.000 0.439 365 L N 0.659 121.776 121.223 -0.177 0.000 2.046 365 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 365 L C 2.700 179.423 176.870 -0.245 0.000 1.077 365 L CA 1.338 55.950 54.840 -0.380 0.000 0.747 365 L CB -0.359 41.431 42.059 -0.448 0.000 0.896 365 L HN 0.320 nan 8.230 nan 0.000 0.432 366 Q N 0.006 119.816 119.800 0.016 0.000 2.124 366 Q HA -0.284 4.055 4.340 -0.002 0.000 0.202 366 Q C 2.117 178.183 176.000 0.109 0.000 0.977 366 Q CA 2.016 57.925 55.803 0.178 0.000 0.850 366 Q CB 0.018 28.854 28.738 0.163 0.000 0.901 366 Q HN 0.561 nan 8.270 nan 0.000 0.429 367 E N -0.083 120.124 120.200 0.013 0.000 2.106 367 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 367 E C 1.945 178.508 176.600 -0.061 0.000 0.984 367 E CA 0.952 57.355 56.400 0.004 0.000 0.806 367 E CB -0.041 29.651 29.700 -0.012 0.000 0.750 367 E HN 0.395 nan 8.360 nan 0.000 0.458 368 Q N -0.354 119.331 119.800 -0.192 0.000 2.030 368 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 368 Q C 2.030 177.865 176.000 -0.274 0.000 0.986 368 Q CA 2.175 57.784 55.803 -0.323 0.000 0.843 368 Q CB -0.200 28.169 28.738 -0.615 0.000 0.904 368 Q HN 0.387 nan 8.270 nan 0.000 0.420 369 F N -0.119 119.747 119.950 -0.139 0.000 2.134 369 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 369 F C 2.393 178.206 175.800 0.021 0.000 1.097 369 F CA 0.665 58.625 58.000 -0.068 0.000 1.264 369 F CB -0.314 38.657 39.000 -0.049 0.000 1.001 369 F HN 0.144 nan 8.300 nan 0.000 0.479 370 A N 0.535 123.496 122.820 0.236 0.000 1.877 370 A HA -0.147 4.171 4.320 -0.002 0.000 0.216 370 A C 2.159 179.784 177.584 0.070 0.000 1.186 370 A CA 1.560 53.767 52.037 0.283 0.000 0.620 370 A CB -1.063 18.141 19.000 0.339 0.000 0.822 370 A HN 0.384 nan 8.150 nan 0.000 0.443 371 I N -0.388 120.165 120.570 -0.028 0.000 2.226 371 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 371 I C 2.594 178.653 176.117 -0.096 0.000 1.100 371 I CA 1.749 62.971 61.300 -0.129 0.000 1.374 371 I CB -0.535 37.404 38.000 -0.101 0.000 1.057 371 I HN 0.260 nan 8.210 nan 0.000 0.413 372 T N 1.139 115.678 114.554 -0.025 0.000 2.684 372 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 372 T C 1.841 176.595 174.700 0.090 0.000 1.036 372 T CA 1.413 63.532 62.100 0.031 0.000 1.148 372 T CB -0.349 68.551 68.868 0.053 0.000 0.863 372 T HN 0.182 nan 8.240 nan 0.000 0.436 373 L N 1.527 122.820 121.223 0.116 0.000 2.046 373 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 373 L C 2.303 179.253 176.870 0.133 0.000 1.077 373 L CA 1.886 56.833 54.840 0.179 0.000 0.747 373 L CB -0.724 41.504 42.059 0.281 0.000 0.896 373 L HN 0.105 nan 8.230 nan 0.000 0.432 374 K N -0.899 119.395 120.400 -0.175 0.000 2.009 374 K HA -0.164 4.155 4.320 -0.002 0.000 0.210 374 K C 1.965 178.472 176.600 -0.154 0.000 1.049 374 K CA 1.892 57.900 56.287 -0.465 0.000 0.929 374 K CB -0.138 31.754 32.500 -1.014 0.000 0.714 374 K HN 0.461 nan 8.250 nan 0.000 0.440 375 S N 0.038 115.682 115.700 -0.094 0.000 2.383 375 S HA -0.174 4.295 4.470 -0.002 0.000 0.227 375 S C 1.658 176.276 174.600 0.030 0.000 1.026 375 S CA 1.202 59.383 58.200 -0.031 0.000 0.981 375 S CB -0.581 62.608 63.200 -0.020 0.000 0.818 375 S HN 0.446 nan 8.310 nan 0.000 0.472 376 Y N 2.158 122.450 120.300 -0.012 0.000 2.151 376 Y HA -0.187 4.362 4.550 -0.002 0.000 0.284 376 Y C 1.902 177.814 175.900 0.019 0.000 1.166 376 Y CA 1.402 59.516 58.100 0.023 0.000 1.163 376 Y CB -0.367 38.124 38.460 0.052 0.000 0.974 376 Y HN 0.171 nan 8.280 nan 0.000 0.511 377 I N -0.007 120.626 120.570 0.105 0.000 2.286 377 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 377 I C 2.217 178.305 176.117 -0.047 0.000 1.104 377 I CA 1.579 62.892 61.300 0.021 0.000 1.397 377 I CB -0.382 37.694 38.000 0.127 0.000 1.072 377 I HN 0.263 nan 8.210 nan 0.000 0.417 378 E N 0.101 120.280 120.200 -0.034 0.000 2.085 378 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 378 E C 2.275 178.836 176.600 -0.064 0.000 0.994 378 E CA 1.767 58.143 56.400 -0.040 0.000 0.801 378 E CB -0.140 29.534 29.700 -0.043 0.000 0.743 378 E HN 0.547 nan 8.360 nan 0.000 0.453 379 C N 0.720 119.959 119.300 -0.102 0.000 2.467 379 C HA 0.059 4.518 4.460 -0.002 0.000 0.279 379 C C 1.878 176.771 174.990 -0.162 0.000 1.347 379 C CA 0.072 59.020 59.018 -0.117 0.000 1.748 379 C CB -0.640 27.034 27.740 -0.110 0.000 1.977 379 C HN 0.408 nan 8.230 nan 0.000 0.501 380 N N 0.356 118.894 118.700 -0.271 0.000 2.205 380 N HA 0.134 4.873 4.740 -0.002 0.000 0.201 380 N C 0.172 175.607 175.510 -0.124 0.000 1.128 380 N CA 0.265 53.153 53.050 -0.271 0.000 0.867 380 N CB 0.495 38.620 38.487 -0.603 0.000 0.996 380 N HN 0.578 nan 8.380 nan 0.000 0.503 381 R N 0.884 121.327 120.500 -0.095 0.000 2.686 381 R HA 0.405 4.744 4.340 -0.002 0.000 0.286 381 R C -2.659 173.699 176.300 0.096 0.000 0.969 381 R CA -1.637 54.453 56.100 -0.017 0.000 0.898 381 R CB 1.543 31.732 30.300 -0.186 0.000 1.183 381 R HN -0.147 nan 8.270 nan 0.000 0.456 382 P HA -0.131 nan 4.420 nan 0.000 0.258 382 P C -0.115 177.241 177.300 0.093 0.000 1.187 382 P CA 0.250 63.415 63.100 0.109 0.000 0.767 382 P CB 0.469 32.233 31.700 0.108 0.000 0.770 383 Q N 6.083 125.900 119.800 0.029 0.000 0.510 383 Q HA -0.220 4.119 4.340 -0.002 0.000 0.906 383 Q C -1.034 174.937 176.000 -0.048 0.000 0.855 383 Q CA 0.611 56.410 55.803 -0.006 0.000 0.879 383 Q CB -2.545 26.178 28.738 -0.026 0.000 0.922 383 Q HN 0.226 nan 8.270 nan 0.000 0.148 384 P HA -0.408 nan 4.420 nan 0.000 0.235 384 P C 1.248 178.454 177.300 -0.157 0.000 1.024 384 P CA 3.064 66.097 63.100 -0.112 0.000 1.059 384 P CB -0.570 31.078 31.700 -0.086 0.000 0.714 385 A N -2.201 120.498 122.820 -0.201 0.000 1.972 385 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 385 A C 1.477 178.785 177.584 -0.459 0.000 1.169 385 A CA 1.914 53.744 52.037 -0.345 0.000 0.635 385 A CB -1.493 17.243 19.000 -0.440 0.000 0.810 385 A HN 0.455 nan 8.150 nan 0.000 0.446 386 H N -1.942 117.106 119.070 -0.037 0.000 2.488 386 H HA 0.238 4.793 4.556 -0.002 0.000 0.294 386 H C 1.587 176.891 175.328 -0.041 0.000 1.088 386 H CA 0.138 56.174 56.048 -0.020 0.000 1.086 386 H CB 0.208 29.963 29.762 -0.012 0.000 1.569 386 H HN 0.544 nan 8.280 nan 0.000 0.548 387 R N 0.588 121.037 120.500 -0.084 0.000 2.105 387 R HA -0.128 4.210 4.340 -0.002 0.000 0.239 387 R C 0.210 176.365 176.300 -0.242 0.000 1.135 387 R CA 1.627 57.576 56.100 -0.251 0.000 0.967 387 R CB -0.101 29.908 30.300 -0.485 0.000 0.861 387 R HN 0.340 nan 8.270 nan 0.000 0.442 388 F N 0.009 120.008 119.950 0.082 0.000 2.647 388 F HA 0.142 4.668 4.527 -0.002 0.000 0.300 388 F C 1.296 177.152 175.800 0.093 0.000 1.106 388 F CA -0.886 57.167 58.000 0.088 0.000 1.313 388 F CB 0.570 39.601 39.000 0.053 0.000 1.007 388 F HN 0.046 nan 8.300 nan 0.000 0.536 389 L N 0.220 121.599 121.223 0.260 0.000 2.042 389 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 389 L C 2.256 179.220 176.870 0.156 0.000 1.076 389 L CA 1.935 56.885 54.840 0.183 0.000 0.749 389 L CB -0.854 41.302 42.059 0.161 0.000 0.893 389 L HN 0.252 nan 8.230 nan 0.000 0.432 390 F N -0.310 119.700 119.950 0.100 0.000 2.095 390 F HA -0.247 4.279 4.527 -0.002 0.000 0.298 390 F C 2.043 177.891 175.800 0.081 0.000 1.104 390 F CA 1.944 59.994 58.000 0.082 0.000 1.232 390 F CB -0.416 38.640 39.000 0.093 0.000 0.987 390 F HN 0.070 nan 8.300 nan 0.000 0.475 391 L N -0.179 120.998 121.223 -0.076 0.000 2.156 391 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 391 L C 2.461 179.232 176.870 -0.165 0.000 1.095 391 L CA 1.159 55.886 54.840 -0.190 0.000 0.770 391 L CB -0.604 41.459 42.059 0.006 0.000 0.914 391 L HN 0.068 nan 8.230 nan 0.000 0.439 392 K N 0.354 120.717 120.400 -0.062 0.000 2.057 392 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 392 K C 2.055 178.591 176.600 -0.107 0.000 1.049 392 K CA 1.335 57.589 56.287 -0.056 0.000 0.931 392 K CB -0.130 32.371 32.500 0.001 0.000 0.714 392 K HN 0.228 nan 8.250 nan 0.000 0.440 393 I N 0.723 121.206 120.570 -0.146 0.000 2.286 393 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 393 I C 2.214 178.218 176.117 -0.188 0.000 1.115 393 I CA 0.860 62.065 61.300 -0.159 0.000 1.392 393 I CB -0.149 37.764 38.000 -0.146 0.000 1.065 393 I HN 0.199 nan 8.210 nan 0.000 0.418 394 M N 0.209 119.606 119.600 -0.338 0.000 2.229 394 M HA -0.106 4.373 4.480 -0.002 0.000 0.264 394 M C 2.526 178.746 176.300 -0.132 0.000 1.063 394 M CA 1.601 56.729 55.300 -0.286 0.000 1.114 394 M CB -1.329 31.003 32.600 -0.447 0.000 1.387 394 M HN 0.280 nan 8.290 nan 0.000 0.420 395 A N -0.108 122.644 122.820 -0.113 0.000 1.929 395 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 395 A C 2.236 179.828 177.584 0.014 0.000 1.176 395 A CA 1.056 53.065 52.037 -0.047 0.000 0.628 395 A CB -0.386 18.583 19.000 -0.052 0.000 0.816 395 A HN 0.389 nan 8.150 nan 0.000 0.444 396 M N -0.488 119.124 119.600 0.019 0.000 2.159 396 M HA -0.065 4.413 4.480 -0.002 0.000 0.263 396 M C 2.078 178.528 176.300 0.249 0.000 1.063 396 M CA 1.218 56.603 55.300 0.142 0.000 1.110 396 M CB -0.832 31.780 32.600 0.020 0.000 1.374 396 M HN 0.385 nan 8.290 nan 0.000 0.411 397 L N -0.635 120.654 121.223 0.109 0.000 2.141 397 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 397 L C 2.440 179.337 176.870 0.044 0.000 1.094 397 L CA 1.070 55.955 54.840 0.075 0.000 0.763 397 L CB -0.824 41.250 42.059 0.025 0.000 0.908 397 L HN 0.316 nan 8.230 nan 0.000 0.437 398 T N -1.054 113.522 114.554 0.037 0.000 2.770 398 T HA -0.190 4.159 4.350 -0.002 0.000 0.263 398 T C 1.754 176.475 174.700 0.034 0.000 1.039 398 T CA 1.445 63.560 62.100 0.025 0.000 1.142 398 T CB -0.017 68.860 68.868 0.014 0.000 0.868 398 T HN 0.262 nan 8.240 nan 0.000 0.435 399 E N 1.010 121.249 120.200 0.065 0.000 2.110 399 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 399 E C 1.974 178.581 176.600 0.012 0.000 0.988 399 E CA 0.776 57.222 56.400 0.077 0.000 0.804 399 E CB -0.517 29.280 29.700 0.161 0.000 0.745 399 E HN 0.291 nan 8.360 nan 0.000 0.458 400 L N 0.883 122.080 121.223 -0.043 0.000 2.093 400 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 400 L C 2.444 179.252 176.870 -0.104 0.000 1.085 400 L CA 1.976 56.652 54.840 -0.273 0.000 0.755 400 L CB -0.560 41.260 42.059 -0.397 0.000 0.904 400 L HN 0.133 nan 8.230 nan 0.000 0.435 401 R N -1.326 119.151 120.500 -0.038 0.000 2.120 401 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 401 R C 2.428 178.718 176.300 -0.016 0.000 1.123 401 R CA 1.481 57.574 56.100 -0.011 0.000 0.975 401 R CB -0.309 29.992 30.300 0.002 0.000 0.866 401 R HN 0.494 nan 8.270 nan 0.000 0.446 402 S N -0.170 115.522 115.700 -0.014 0.000 2.395 402 S HA 0.007 4.476 4.470 -0.002 0.000 0.225 402 S C 1.880 176.470 174.600 -0.016 0.000 1.027 402 S CA 0.688 58.883 58.200 -0.008 0.000 0.965 402 S CB -0.104 63.102 63.200 0.010 0.000 0.812 402 S HN 0.399 nan 8.310 nan 0.000 0.482 403 I N 2.186 122.738 120.570 -0.030 0.000 2.315 403 I HA -0.128 4.041 4.170 -0.002 0.000 0.248 403 I C 2.640 178.673 176.117 -0.140 0.000 1.117 403 I CA 1.155 62.436 61.300 -0.030 0.000 1.404 403 I CB -0.598 37.350 38.000 -0.088 0.000 1.071 403 I HN 0.366 nan 8.210 nan 0.000 0.419 404 N N 1.833 120.440 118.700 -0.155 0.000 2.036 404 N HA -0.214 4.525 4.740 -0.002 0.000 0.195 404 N C 1.870 177.213 175.510 -0.279 0.000 1.037 404 N CA 2.272 55.113 53.050 -0.348 0.000 0.855 404 N CB -0.241 38.239 38.487 -0.011 0.000 1.033 404 N HN 0.335 nan 8.380 nan 0.000 0.423 405 A N 0.086 122.835 122.820 -0.120 0.000 1.908 405 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 405 A C 2.199 179.730 177.584 -0.089 0.000 1.181 405 A CA 2.109 54.099 52.037 -0.080 0.000 0.627 405 A CB -0.966 18.012 19.000 -0.038 0.000 0.818 405 A HN 0.562 nan 8.150 nan 0.000 0.445 406 Q N -0.371 119.390 119.800 -0.065 0.000 2.084 406 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 406 Q C 1.830 177.758 176.000 -0.121 0.000 0.978 406 Q CA 2.246 58.019 55.803 -0.050 0.000 0.844 406 Q CB -0.656 28.096 28.738 0.023 0.000 0.898 406 Q HN 0.809 nan 8.270 nan 0.000 0.426 407 H N -0.993 117.884 119.070 -0.323 0.000 2.428 407 H HA -0.007 4.547 4.556 -0.002 0.000 0.296 407 H C 1.617 176.702 175.328 -0.405 0.000 1.062 407 H CA 1.494 57.302 56.048 -0.401 0.000 1.350 407 H CB 0.331 29.691 29.762 -0.670 0.000 1.403 407 H HN 0.356 nan 8.280 nan 0.000 0.533 408 T N 1.011 115.386 114.554 -0.298 0.000 2.821 408 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 408 T C 2.057 176.664 174.700 -0.156 0.000 1.046 408 T CA 0.874 62.828 62.100 -0.243 0.000 1.139 408 T CB 0.036 68.851 68.868 -0.087 0.000 0.871 408 T HN 0.274 nan 8.240 nan 0.000 0.454 409 Q N 1.136 120.861 119.800 -0.126 0.000 2.079 409 Q HA 0.039 4.378 4.340 -0.002 0.000 0.200 409 Q C 2.516 178.454 176.000 -0.104 0.000 0.974 409 Q CA 1.302 57.050 55.803 -0.092 0.000 0.840 409 Q CB -0.366 28.327 28.738 -0.074 0.000 0.898 409 Q HN 0.532 nan 8.270 nan 0.000 0.430 410 R N 0.257 120.669 120.500 -0.146 0.000 2.083 410 R HA -0.158 4.181 4.340 -0.002 0.000 0.237 410 R C 2.361 178.606 176.300 -0.091 0.000 1.137 410 R CA 1.268 57.284 56.100 -0.140 0.000 0.951 410 R CB -0.702 29.461 30.300 -0.228 0.000 0.851 410 R HN 0.162 nan 8.270 nan 0.000 0.434 411 L N 1.400 122.555 121.223 -0.112 0.000 2.012 411 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 411 L C 2.032 178.884 176.870 -0.029 0.000 1.073 411 L CA 1.706 56.509 54.840 -0.063 0.000 0.748 411 L CB -0.370 41.549 42.059 -0.233 0.000 0.891 411 L HN 0.145 nan 8.230 nan 0.000 0.431 412 L N -1.086 120.101 121.223 -0.061 0.000 2.093 412 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 412 L C 2.780 179.632 176.870 -0.029 0.000 1.085 412 L CA 1.141 55.958 54.840 -0.039 0.000 0.755 412 L CB -0.601 41.438 42.059 -0.034 0.000 0.904 412 L HN 0.265 nan 8.230 nan 0.000 0.435 413 R N 0.337 120.815 120.500 -0.036 0.000 2.073 413 R HA -0.127 4.212 4.340 -0.002 0.000 0.234 413 R C 2.289 178.562 176.300 -0.046 0.000 1.134 413 R CA 1.427 57.502 56.100 -0.042 0.000 0.952 413 R CB -0.457 29.812 30.300 -0.051 0.000 0.850 413 R HN 0.306 nan 8.270 nan 0.000 0.433 414 I N 0.733 121.295 120.570 -0.013 0.000 2.179 414 I HA -0.301 3.867 4.170 -0.002 0.000 0.242 414 I C 2.704 178.839 176.117 0.029 0.000 1.088 414 I CA 1.284 62.584 61.300 0.000 0.000 1.357 414 I CB -0.344 37.709 38.000 0.089 0.000 1.051 414 I HN 0.111 nan 8.210 nan 0.000 0.409 415 Q N 1.168 121.029 119.800 0.102 0.000 2.152 415 Q HA -0.293 4.046 4.340 -0.002 0.000 0.206 415 Q C 1.729 177.718 176.000 -0.018 0.000 0.985 415 Q CA 2.136 57.964 55.803 0.042 0.000 0.863 415 Q CB -0.319 28.389 28.738 -0.050 0.000 0.904 415 Q HN 0.434 nan 8.270 nan 0.000 0.422 416 D N -0.434 119.949 120.400 -0.028 0.000 2.104 416 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 416 D C 1.716 177.996 176.300 -0.033 0.000 0.994 416 D CA 1.759 55.742 54.000 -0.030 0.000 0.830 416 D CB -0.148 40.636 40.800 -0.026 0.000 0.959 416 D HN 0.609 nan 8.370 nan 0.000 0.452 417 I N -3.999 116.527 120.570 -0.073 0.000 3.783 417 I HA 0.154 4.323 4.170 -0.002 0.000 0.310 417 I C 0.356 176.436 176.117 -0.061 0.000 1.274 417 I CA 0.553 61.812 61.300 -0.067 0.000 1.294 417 I CB 0.255 38.134 38.000 -0.202 0.000 1.051 417 I HN -0.047 nan 8.210 nan 0.000 0.435 418 H N 3.489 122.396 119.070 -0.272 0.000 2.643 418 H HA 0.327 4.882 4.556 -0.001 0.000 0.229 418 H C -2.897 172.358 175.328 -0.123 0.000 1.410 418 H CA -1.338 54.492 56.048 -0.364 0.000 1.458 418 H CB 1.279 30.393 29.762 -1.079 0.000 1.792 418 H HN 0.056 nan 8.280 nan 0.000 0.563 419 P HA -0.043 nan 4.420 nan 0.000 0.264 419 P C 0.072 177.348 177.300 -0.040 0.000 1.183 419 P CA 0.359 63.409 63.100 -0.084 0.000 0.763 419 P CB 0.188 31.825 31.700 -0.105 0.000 0.807 420 F N 0.133 120.003 119.950 -0.134 0.000 2.959 420 F HA 0.443 4.970 4.527 -0.001 0.000 0.411 420 F C 0.292 176.087 175.800 -0.008 0.000 0.957 420 F CA -0.452 57.500 58.000 -0.080 0.000 0.967 420 F CB -0.566 38.416 39.000 -0.030 0.000 1.325 420 F HN 0.293 nan 8.300 nan 0.000 0.553 421 A N 2.911 125.197 122.820 -0.891 0.000 2.561 421 A HA 0.421 4.740 4.320 -0.002 0.000 0.234 421 A C 0.888 178.354 177.584 -0.197 0.000 1.055 421 A CA 0.663 52.341 52.037 -0.599 0.000 0.756 421 A CB -0.401 18.337 19.000 -0.436 0.000 0.986 421 A HN 0.584 nan 8.150 nan 0.000 0.505 422 T N 0.661 115.176 114.554 -0.064 0.000 2.813 422 T HA 0.347 4.696 4.350 -0.002 0.000 0.297 422 T C -1.853 172.856 174.700 0.016 0.000 1.036 422 T CA -0.952 61.160 62.100 0.020 0.000 1.044 422 T CB 0.322 69.244 68.868 0.090 0.000 0.993 422 T HN 0.371 nan 8.240 nan 0.000 0.535 423 P HA -0.027 nan 4.420 nan 0.000 0.218 423 P C 1.592 178.909 177.300 0.029 0.000 1.149 423 P CA 0.286 63.395 63.100 0.015 0.000 0.817 423 P CB -0.062 31.648 31.700 0.018 0.000 0.785 424 L N -1.654 119.605 121.223 0.060 0.000 2.109 424 L HA -0.008 4.331 4.340 -0.002 0.000 0.207 424 L C 2.247 179.153 176.870 0.059 0.000 1.086 424 L CA 1.787 56.665 54.840 0.064 0.000 0.760 424 L CB -1.009 41.111 42.059 0.101 0.000 0.910 424 L HN -0.122 nan 8.230 nan 0.000 0.437 425 M N -1.431 118.249 119.600 0.134 0.000 2.175 425 M HA -0.197 4.282 4.480 -0.002 0.000 0.264 425 M C 2.217 178.617 176.300 0.166 0.000 1.063 425 M CA 1.494 56.937 55.300 0.239 0.000 1.119 425 M CB -0.249 32.522 32.600 0.285 0.000 1.377 425 M HN 0.313 nan 8.290 nan 0.000 0.415 426 Q N 0.124 119.958 119.800 0.057 0.000 2.096 426 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 426 Q C 1.866 177.870 176.000 0.006 0.000 0.982 426 Q CA 1.505 57.318 55.803 0.017 0.000 0.850 426 Q CB -0.153 28.570 28.738 -0.025 0.000 0.901 426 Q HN 0.588 nan 8.270 nan 0.000 0.422 427 E N 0.477 120.674 120.200 -0.004 0.000 2.047 427 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 427 E C 2.136 178.748 176.600 0.019 0.000 0.987 427 E CA 0.716 57.141 56.400 0.041 0.000 0.799 427 E CB -0.070 29.685 29.700 0.092 0.000 0.752 427 E HN 0.306 nan 8.360 nan 0.000 0.449 428 L N -0.215 120.873 121.223 -0.225 0.000 2.042 428 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 428 L C 1.728 178.157 176.870 -0.734 0.000 1.076 428 L CA 1.259 55.717 54.840 -0.637 0.000 0.749 428 L CB -0.162 41.196 42.059 -1.168 0.000 0.893 428 L HN 0.119 nan 8.230 nan 0.000 0.432 429 F N -0.927 118.968 119.950 -0.091 0.000 2.664 429 F HA 0.314 4.839 4.527 -0.002 0.000 0.303 429 F C 1.439 177.209 175.800 -0.049 0.000 1.092 429 F CA 0.246 58.196 58.000 -0.084 0.000 1.305 429 F CB 0.313 39.254 39.000 -0.098 0.000 1.054 429 F HN 0.082 nan 8.300 nan 0.000 0.565 430 G N 1.909 110.757 108.800 0.080 0.000 2.248 430 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.263 430 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.263 430 G C -0.162 174.755 174.900 0.028 0.000 1.082 430 G CA -0.282 44.852 45.100 0.057 0.000 0.863 430 G HN 0.349 nan 8.290 nan 0.000 0.495 431 I N 0.758 121.338 120.570 0.017 0.000 2.412 431 I HA 0.428 4.597 4.170 -0.002 0.000 0.296 431 I C 1.007 177.100 176.117 -0.041 0.000 0.987 431 I CA -0.791 60.501 61.300 -0.013 0.000 1.180 431 I CB 1.693 39.681 38.000 -0.021 0.000 1.340 431 I HN 0.115 nan 8.210 nan 0.000 0.455 445 L N 2.796 124.021 121.223 0.004 0.000 2.131 445 L HA 0.015 4.354 4.340 -0.002 0.000 0.210 445 L C 2.420 179.357 176.870 0.112 0.000 1.092 445 L CA 2.672 57.560 54.840 0.080 0.000 0.759 445 L CB -0.496 41.584 42.059 0.035 0.000 0.903 445 L HN 0.701 nan 8.230 nan 0.000 0.435 446 T N -4.692 109.843 114.554 -0.032 0.000 2.985 446 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 446 T C 1.599 176.241 174.700 -0.097 0.000 1.076 446 T CA 1.153 63.175 62.100 -0.131 0.000 1.135 446 T CB -0.299 68.325 68.868 -0.406 0.000 0.890 446 T HN 0.395 nan 8.240 nan 0.000 0.480 447 E N 0.941 121.095 120.200 -0.077 0.000 2.285 447 E HA 0.117 4.466 4.350 -0.002 0.000 0.194 447 E C 2.256 178.805 176.600 -0.086 0.000 0.997 447 E CA 0.405 56.764 56.400 -0.070 0.000 0.845 447 E CB 0.043 29.705 29.700 -0.062 0.000 0.782 447 E HN 0.484 nan 8.360 nan 0.000 0.491 448 R N 0.033 120.462 120.500 -0.119 0.000 2.317 448 R HA 0.112 4.451 4.340 -0.002 0.000 0.208 448 R C 0.130 176.079 176.300 -0.585 0.000 0.914 448 R CA 0.379 56.300 56.100 -0.297 0.000 1.060 448 R CB 0.388 30.505 30.300 -0.306 0.000 1.015 448 R HN 0.189 nan 8.270 nan 0.000 0.498 449 H N -0.283 118.764 119.070 -0.037 0.000 2.712 449 H HA 0.212 4.768 4.556 -0.001 0.000 0.226 449 H C 0.107 175.448 175.328 0.022 0.000 1.422 449 H CA -0.299 55.736 56.048 -0.022 0.000 1.270 449 H CB 0.731 30.473 29.762 -0.033 0.000 1.891 449 H HN -0.008 nan 8.280 nan 0.000 0.518 450 K N 0.303 120.746 120.400 0.072 0.000 2.155 450 K HA 0.047 4.366 4.320 -0.002 0.000 0.203 450 K C 1.789 178.452 176.600 0.105 0.000 1.052 450 K CA 0.731 57.079 56.287 0.101 0.000 0.948 450 K CB 0.575 33.106 32.500 0.052 0.000 0.728 450 K HN 0.276 nan 8.250 nan 0.000 0.448 451 I N 1.039 121.651 120.570 0.070 0.000 2.163 451 I HA -0.292 3.877 4.170 -0.002 0.000 0.240 451 I C 2.270 178.421 176.117 0.056 0.000 1.081 451 I CA 1.243 62.575 61.300 0.052 0.000 1.353 451 I CB -0.365 37.657 38.000 0.038 0.000 1.054 451 I HN 0.112 nan 8.210 nan 0.000 0.407 452 L N 0.074 121.342 121.223 0.075 0.000 2.012 452 L HA -0.303 4.036 4.340 -0.002 0.000 0.210 452 L C 2.832 179.749 176.870 0.078 0.000 1.073 452 L CA 1.653 56.528 54.840 0.057 0.000 0.748 452 L CB -0.883 41.208 42.059 0.053 0.000 0.891 452 L HN 0.435 nan 8.230 nan 0.000 0.431 453 H N 0.315 119.400 119.070 0.026 0.000 2.319 453 H HA -0.235 4.319 4.556 -0.003 0.000 0.299 453 H C 2.484 177.819 175.328 0.012 0.000 1.092 453 H CA 2.077 58.136 56.048 0.017 0.000 1.302 453 H CB 0.151 29.926 29.762 0.022 0.000 1.373 453 H HN 0.228 nan 8.280 nan 0.000 0.497 454 R N 0.688 121.142 120.500 -0.076 0.000 2.081 454 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 454 R C 2.563 178.806 176.300 -0.095 0.000 1.131 454 R CA 1.298 57.330 56.100 -0.113 0.000 0.960 454 R CB -0.255 30.032 30.300 -0.022 0.000 0.856 454 R HN 0.340 nan 8.270 nan 0.000 0.436 455 L N 0.723 121.917 121.223 -0.048 0.000 2.131 455 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 455 L C 2.383 179.226 176.870 -0.044 0.000 1.092 455 L CA 0.928 55.747 54.840 -0.035 0.000 0.759 455 L CB -0.271 41.779 42.059 -0.015 0.000 0.903 455 L HN 0.266 nan 8.230 nan 0.000 0.435 456 L N -0.250 120.939 121.223 -0.056 0.000 2.240 456 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 456 L C 2.289 179.111 176.870 -0.079 0.000 1.106 456 L CA 0.743 55.563 54.840 -0.033 0.000 0.793 456 L CB -0.216 41.849 42.059 0.009 0.000 0.927 456 L HN 0.436 nan 8.230 nan 0.000 0.446 457 Q N 0.765 120.465 119.800 -0.166 0.000 2.201 457 Q HA 0.098 4.436 4.340 -0.002 0.000 0.217 457 Q C -0.131 175.811 176.000 -0.096 0.000 0.860 457 Q CA -0.241 55.469 55.803 -0.155 0.000 0.984 457 Q CB 0.325 28.912 28.738 -0.251 0.000 1.095 457 Q HN 0.572 nan 8.270 nan 0.000 0.477 458 E N 0.000 120.158 120.200 -0.070 0.000 2.725 458 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 458 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 458 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 458 E HN 0.000 nan 8.360 nan 0.000 0.440