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 1nrl_1_A DATA FIRST_RESID 142 DATA SEQUENCE GLTEEQRMMI RELMDAQMKT FDTTFSHFKN FRLPGVXXXX XXXXXXXXXX DATA SEQUENCE SREEAAKWSQ VRKDLCSLKV SLQLRGEDGS VWNYKPPADS GGKEIFSLLP DATA SEQUENCE HMADMSTYMF KGIISFAKVI SYFRDLPIED QISLLKGAAF ELCQLRFNTV DATA SEQUENCE FNAETGTWEC GRLSYCLEDT AGGFQQLLLE PMLKFHYMLK KLQLHEEEYV DATA SEQUENCE LMQAISLFSP DRPGVLQHRV VDQLQEQFAI TLKSYIECNR PQPAHRFLFL DATA SEQUENCE KIMAMLTELR SINAQHTQRL LRIQDIHPFA TPLMQELFGI TG 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 3.958 3.960 -0.003 0.000 0.244 142 G C 0.000 174.890 174.900 -0.016 0.000 0.946 142 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 143 L N 1.198 122.419 121.223 -0.003 0.000 2.357 143 L HA 0.535 4.874 4.340 -0.003 0.000 0.273 143 L C 1.491 178.367 176.870 0.011 0.000 1.080 143 L CA -0.753 54.094 54.840 0.012 0.000 0.803 143 L CB 1.684 43.769 42.059 0.045 0.000 1.174 143 L HN 0.831 nan 8.230 nan 0.000 0.443 144 T N -2.535 112.023 114.554 0.007 0.000 2.856 144 T HA 0.006 4.354 4.350 -0.003 0.000 0.306 144 T C 0.924 175.632 174.700 0.013 0.000 1.062 144 T CA -0.375 61.727 62.100 0.003 0.000 1.083 144 T CB 1.199 70.063 68.868 -0.006 0.000 0.984 144 T HN 0.704 nan 8.240 nan 0.000 0.542 145 E N 0.690 120.897 120.200 0.011 0.000 2.085 145 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 145 E C 1.944 178.558 176.600 0.024 0.000 0.994 145 E CA 1.829 58.240 56.400 0.018 0.000 0.801 145 E CB -0.529 29.178 29.700 0.013 0.000 0.743 145 E HN 0.851 nan 8.360 nan 0.000 0.453 146 E N 0.312 120.521 120.200 0.015 0.000 2.085 146 E HA -0.207 4.142 4.350 -0.003 0.000 0.194 146 E C 2.103 178.717 176.600 0.024 0.000 0.994 146 E CA 1.806 58.217 56.400 0.018 0.000 0.801 146 E CB -0.177 29.524 29.700 0.001 0.000 0.743 146 E HN 0.475 nan 8.360 nan 0.000 0.453 147 Q N -0.447 119.362 119.800 0.015 0.000 2.119 147 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 147 Q C 2.333 178.371 176.000 0.064 0.000 0.972 147 Q CA 1.209 57.027 55.803 0.025 0.000 0.847 147 Q CB -0.109 28.643 28.738 0.024 0.000 0.903 147 Q HN 0.191 nan 8.270 nan 0.000 0.433 148 R N -0.146 120.392 120.500 0.064 0.000 2.096 148 R HA -0.058 4.280 4.340 -0.003 0.000 0.235 148 R C 2.201 178.551 176.300 0.082 0.000 1.127 148 R CA 1.131 57.279 56.100 0.080 0.000 0.968 148 R CB -0.071 30.267 30.300 0.063 0.000 0.861 148 R HN 0.271 nan 8.270 nan 0.000 0.440 149 M N -0.003 119.641 119.600 0.073 0.000 2.175 149 M HA -0.112 4.366 4.480 -0.003 0.000 0.264 149 M C 2.282 178.655 176.300 0.122 0.000 1.063 149 M CA 1.421 56.770 55.300 0.082 0.000 1.119 149 M CB -0.638 32.002 32.600 0.067 0.000 1.377 149 M HN 0.232 nan 8.290 nan 0.000 0.415 150 M N 0.306 119.985 119.600 0.131 0.000 2.086 150 M HA -0.197 4.282 4.480 -0.003 0.000 0.261 150 M C 1.998 178.411 176.300 0.189 0.000 1.067 150 M CA 1.720 57.128 55.300 0.179 0.000 1.116 150 M CB -0.099 32.536 32.600 0.057 0.000 1.348 150 M HN 0.119 nan 8.290 nan 0.000 0.407 151 I N -0.348 120.307 120.570 0.142 0.000 2.226 151 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 151 I C 2.571 178.759 176.117 0.119 0.000 1.100 151 I CA 0.999 62.374 61.300 0.125 0.000 1.374 151 I CB -0.599 37.467 38.000 0.109 0.000 1.057 151 I HN 0.327 nan 8.210 nan 0.000 0.413 152 R N 1.556 122.122 120.500 0.111 0.000 2.091 152 R HA -0.232 4.107 4.340 -0.003 0.000 0.238 152 R C 2.065 178.423 176.300 0.097 0.000 1.136 152 R CA 1.955 58.112 56.100 0.095 0.000 0.959 152 R CB -0.640 29.707 30.300 0.079 0.000 0.856 152 R HN 0.468 nan 8.270 nan 0.000 0.437 153 E N -0.655 119.614 120.200 0.115 0.000 2.110 153 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 153 E C 1.639 178.298 176.600 0.098 0.000 0.988 153 E CA 1.108 57.573 56.400 0.108 0.000 0.804 153 E CB -0.084 29.708 29.700 0.154 0.000 0.745 153 E HN 0.229 nan 8.360 nan 0.000 0.458 154 L N 0.514 121.816 121.223 0.132 0.000 2.027 154 L HA -0.160 4.179 4.340 -0.003 0.000 0.206 154 L C 2.394 179.373 176.870 0.181 0.000 1.074 154 L CA 1.520 56.441 54.840 0.135 0.000 0.745 154 L CB -0.539 41.614 42.059 0.157 0.000 0.898 154 L HN 0.316 nan 8.230 nan 0.000 0.433 155 M N -1.209 118.477 119.600 0.143 0.000 2.159 155 M HA -0.203 4.275 4.480 -0.003 0.000 0.263 155 M C 2.002 178.375 176.300 0.122 0.000 1.063 155 M CA 1.430 56.810 55.300 0.134 0.000 1.110 155 M CB -1.244 31.418 32.600 0.102 0.000 1.374 155 M HN 0.272 nan 8.290 nan 0.000 0.411 156 D N 0.367 120.825 120.400 0.096 0.000 2.097 156 D HA -0.098 4.541 4.640 -0.003 0.000 0.195 156 D C 1.906 178.255 176.300 0.081 0.000 0.989 156 D CA 1.861 55.905 54.000 0.072 0.000 0.827 156 D CB 0.117 40.949 40.800 0.052 0.000 0.966 156 D HN 0.261 nan 8.370 nan 0.000 0.456 157 A N -0.174 122.694 122.820 0.080 0.000 1.877 157 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 157 A C 2.222 179.969 177.584 0.272 0.000 1.186 157 A CA 2.058 54.140 52.037 0.076 0.000 0.620 157 A CB -0.990 17.901 19.000 -0.183 0.000 0.822 157 A HN 0.348 nan 8.150 nan 0.000 0.443 158 Q N -0.324 119.693 119.800 0.361 0.000 2.050 158 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 158 Q C 2.073 178.189 176.000 0.194 0.000 0.980 158 Q CA 2.546 58.529 55.803 0.299 0.000 0.840 158 Q CB -0.493 28.383 28.738 0.230 0.000 0.898 158 Q HN 0.758 nan 8.270 nan 0.000 0.424 159 M N -0.555 119.126 119.600 0.134 0.000 2.213 159 M HA -0.054 4.425 4.480 -0.003 0.000 0.263 159 M C 1.350 177.686 176.300 0.061 0.000 1.062 159 M CA 1.806 57.151 55.300 0.076 0.000 1.105 159 M CB -0.089 32.544 32.600 0.054 0.000 1.385 159 M HN -0.043 nan 8.290 nan 0.000 0.417 160 K N 0.003 120.445 120.400 0.070 0.000 2.366 160 K HA 0.065 4.384 4.320 -0.003 0.000 0.198 160 K C 1.219 177.839 176.600 0.033 0.000 1.044 160 K CA 1.415 57.726 56.287 0.040 0.000 0.973 160 K CB -0.001 32.518 32.500 0.032 0.000 0.767 160 K HN 0.739 nan 8.250 nan 0.000 0.475 161 T N -3.145 111.452 114.554 0.071 0.000 3.058 161 T HA 0.184 4.533 4.350 -0.003 0.000 0.278 161 T C -0.002 174.721 174.700 0.038 0.000 0.974 161 T CA -0.571 61.550 62.100 0.035 0.000 0.893 161 T CB -0.078 68.827 68.868 0.061 0.000 1.138 161 T HN 0.055 nan 8.240 nan 0.000 0.529 162 F N 2.992 122.864 119.950 -0.130 0.000 2.308 162 F HA 0.410 4.936 4.527 -0.003 0.000 0.370 162 F C -0.535 175.152 175.800 -0.189 0.000 1.100 162 F CA -1.217 56.657 58.000 -0.210 0.000 1.108 162 F CB 0.829 39.705 39.000 -0.206 0.000 1.293 162 F HN -0.034 nan 8.300 nan 0.000 0.478 163 D N 4.635 125.092 120.400 0.095 0.000 2.545 163 D HA -0.020 4.618 4.640 -0.003 0.000 0.227 163 D C 1.571 177.653 176.300 -0.364 0.000 1.150 163 D CA 0.049 54.015 54.000 -0.056 0.000 1.046 163 D CB 0.686 41.558 40.800 0.120 0.000 1.098 163 D HN 0.645 nan 8.370 nan 0.000 0.502 164 T N -0.962 113.251 114.554 -0.568 0.000 2.929 164 T HA -0.203 4.146 4.350 -0.003 0.000 0.271 164 T C 1.562 176.193 174.700 -0.116 0.000 1.085 164 T CA 1.587 63.286 62.100 -0.668 0.000 1.125 164 T CB -0.386 68.058 68.868 -0.707 0.000 0.874 164 T HN 0.318 nan 8.240 nan 0.000 0.494 165 T N -2.100 112.458 114.554 0.007 0.000 3.069 165 T HA 0.297 4.645 4.350 -0.003 0.000 0.252 165 T C 0.732 175.671 174.700 0.399 0.000 1.053 165 T CA -0.523 61.699 62.100 0.204 0.000 0.964 165 T CB -1.054 67.881 68.868 0.111 0.000 1.005 165 T HN 0.361 nan 8.240 nan 0.000 0.532 166 F N 2.152 122.211 119.950 0.182 0.000 3.097 166 F HA -0.291 4.234 4.527 -0.003 0.000 0.278 166 F C 1.778 177.694 175.800 0.194 0.000 0.917 166 F CA 0.501 58.653 58.000 0.253 0.000 0.962 166 F CB -2.555 36.587 39.000 0.236 0.000 0.964 166 F HN 0.477 nan 8.300 nan 0.000 0.668 167 S N -1.982 113.867 115.700 0.248 0.000 2.474 167 S HA -0.161 4.307 4.470 -0.003 0.000 0.235 167 S C 1.042 175.574 174.600 -0.114 0.000 0.997 167 S CA 1.511 59.731 58.200 0.033 0.000 0.949 167 S CB -0.345 62.795 63.200 -0.101 0.000 0.766 167 S HN 0.685 nan 8.310 nan 0.000 0.517 168 H N -0.408 118.789 119.070 0.213 0.000 2.520 168 H HA 0.415 4.969 4.556 -0.003 0.000 0.284 168 H C -0.562 174.842 175.328 0.126 0.000 1.037 168 H CA -0.563 55.608 56.048 0.205 0.000 1.168 168 H CB 0.003 29.933 29.762 0.280 0.000 1.497 168 H HN 0.432 nan 8.280 nan 0.000 0.547 169 F N 3.341 123.210 119.950 -0.135 0.000 2.350 169 F HA 0.401 4.926 4.527 -0.003 0.000 0.365 169 F C -0.402 175.454 175.800 0.093 0.000 1.122 169 F CA -1.187 56.571 58.000 -0.403 0.000 1.139 169 F CB -0.126 38.544 39.000 -0.550 0.000 1.220 169 F HN -0.028 nan 8.300 nan 0.000 0.499 170 K N 2.336 122.609 120.400 -0.212 0.000 2.507 170 K HA 0.491 4.810 4.320 -0.003 0.000 0.284 170 K C -0.439 175.933 176.600 -0.379 0.000 1.038 170 K CA -0.953 55.154 56.287 -0.299 0.000 0.903 170 K CB 0.462 32.856 32.500 -0.177 0.000 1.531 170 K HN 0.475 nan 8.250 nan 0.000 0.430 171 N N -0.702 117.646 118.700 -0.585 0.000 2.782 171 N HA -0.192 4.546 4.740 -0.003 0.000 0.251 171 N C -1.047 174.263 175.510 -0.333 0.000 1.101 171 N CA 0.754 53.566 53.050 -0.396 0.000 0.764 171 N CB -1.432 36.959 38.487 -0.161 0.000 1.122 171 N HN 0.498 nan 8.380 nan 0.000 0.561 172 F N -0.008 119.792 119.950 -0.250 0.000 2.380 172 F HA 0.575 5.100 4.527 -0.003 0.000 0.321 172 F C 1.049 176.836 175.800 -0.022 0.000 1.103 172 F CA -1.229 56.684 58.000 -0.143 0.000 1.067 172 F CB 0.518 39.341 39.000 -0.296 0.000 1.265 172 F HN -0.221 nan 8.300 nan 0.000 0.517 173 R N 1.155 121.846 120.500 0.318 0.000 2.531 173 R HA 0.698 5.037 4.340 -0.003 0.000 0.273 173 R C -1.021 175.488 176.300 0.349 0.000 1.070 173 R CA -0.643 55.591 56.100 0.223 0.000 1.112 173 R CB 0.801 31.202 30.300 0.168 0.000 1.049 173 R HN 0.670 nan 8.270 nan 0.000 0.508 174 L N 2.303 123.596 121.223 0.117 0.000 2.409 174 L HA 0.475 4.813 4.340 -0.003 0.000 0.262 174 L C -2.094 174.692 176.870 -0.140 0.000 0.992 174 L CA -2.379 52.442 54.840 -0.031 0.000 0.817 174 L CB 2.364 44.353 42.059 -0.117 0.000 1.350 174 L HN 0.492 nan 8.230 nan 0.000 0.411 175 P HA 0.057 nan 4.420 nan 0.000 0.264 175 P C 0.045 177.222 177.300 -0.204 0.000 1.193 175 P CA -0.067 62.851 63.100 -0.303 0.000 0.763 175 P CB 0.614 31.897 31.700 -0.695 0.000 0.810 176 G N 1.574 110.327 108.800 -0.079 0.000 2.712 176 G HA2 0.332 4.290 3.960 -0.003 0.000 0.258 176 G HA3 0.332 4.290 3.960 -0.003 0.000 0.258 176 G C -0.395 174.499 174.900 -0.010 0.000 1.241 176 G CA -0.337 44.736 45.100 -0.044 0.000 0.923 176 G HN 0.533 nan 8.290 nan 0.000 0.548 193 R N 2.360 122.880 120.500 0.033 0.000 2.112 193 R HA -0.081 4.257 4.340 -0.003 0.000 0.242 193 R C 2.006 178.336 176.300 0.051 0.000 1.137 193 R CA 2.826 58.947 56.100 0.034 0.000 0.944 193 R CB -0.755 29.561 30.300 0.026 0.000 0.857 193 R HN 0.674 nan 8.270 nan 0.000 0.435 194 E N -0.316 119.916 120.200 0.053 0.000 2.051 194 E HA -0.230 4.119 4.350 -0.003 0.000 0.192 194 E C 1.628 178.286 176.600 0.096 0.000 0.991 194 E CA 1.331 57.768 56.400 0.062 0.000 0.799 194 E CB -0.065 29.666 29.700 0.051 0.000 0.748 194 E HN 0.348 nan 8.360 nan 0.000 0.449 195 E N 0.385 120.656 120.200 0.118 0.000 2.070 195 E HA -0.217 4.132 4.350 -0.003 0.000 0.197 195 E C 1.995 178.766 176.600 0.285 0.000 1.004 195 E CA 1.185 57.708 56.400 0.205 0.000 0.805 195 E CB -0.440 29.376 29.700 0.194 0.000 0.744 195 E HN 0.393 nan 8.360 nan 0.000 0.451 196 A N 1.327 124.248 122.820 0.168 0.000 1.908 196 A HA -0.166 4.153 4.320 -0.003 0.000 0.218 196 A C 2.421 180.112 177.584 0.179 0.000 1.181 196 A CA 2.364 54.488 52.037 0.145 0.000 0.627 196 A CB -0.617 18.416 19.000 0.055 0.000 0.818 196 A HN 0.290 nan 8.150 nan 0.000 0.445 197 A N -0.388 122.510 122.820 0.130 0.000 1.933 197 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 197 A C 2.117 179.769 177.584 0.113 0.000 1.175 197 A CA 1.790 53.887 52.037 0.101 0.000 0.628 197 A CB -0.394 18.646 19.000 0.067 0.000 0.814 197 A HN 0.565 nan 8.150 nan 0.000 0.444 198 K N -1.538 118.944 120.400 0.136 0.000 2.002 198 K HA -0.204 4.115 4.320 -0.003 0.000 0.209 198 K C 1.830 178.473 176.600 0.072 0.000 1.048 198 K CA 1.655 57.989 56.287 0.078 0.000 0.930 198 K CB -0.313 32.221 32.500 0.056 0.000 0.714 198 K HN 0.661 nan 8.250 nan 0.000 0.438 199 W N 1.142 122.472 121.300 0.050 0.000 2.338 199 W HA -0.184 4.474 4.660 -0.003 0.000 0.304 199 W C 2.847 179.382 176.519 0.027 0.000 1.212 199 W CA 1.549 58.927 57.345 0.056 0.000 1.264 199 W CB -0.808 28.678 29.460 0.043 0.000 1.142 199 W HN 0.082 nan 8.180 nan 0.000 0.512 200 S N -0.272 115.573 115.700 0.241 0.000 2.370 200 S HA -0.297 4.171 4.470 -0.003 0.000 0.226 200 S C 1.920 176.565 174.600 0.076 0.000 1.033 200 S CA 1.944 60.224 58.200 0.133 0.000 1.011 200 S CB -0.361 62.897 63.200 0.096 0.000 0.852 200 S HN 0.294 nan 8.310 nan 0.000 0.457 201 Q N 0.722 120.556 119.800 0.057 0.000 2.083 201 Q HA 0.055 4.393 4.340 -0.003 0.000 0.198 201 Q C 1.990 177.989 176.000 -0.002 0.000 0.969 201 Q CA 1.778 57.591 55.803 0.018 0.000 0.838 201 Q CB -0.741 28.000 28.738 0.005 0.000 0.900 201 Q HN 0.409 nan 8.270 nan 0.000 0.436 202 V N 0.823 120.730 119.914 -0.010 0.000 2.343 202 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 202 V C 2.283 178.375 176.094 -0.005 0.000 1.051 202 V CA 2.207 64.490 62.300 -0.029 0.000 1.036 202 V CB -0.458 31.313 31.823 -0.087 0.000 0.654 202 V HN 0.361 nan 8.190 nan 0.000 0.451 203 R N -0.013 120.498 120.500 0.019 0.000 2.096 203 R HA -0.167 4.172 4.340 -0.003 0.000 0.235 203 R C 2.332 178.628 176.300 -0.007 0.000 1.127 203 R CA 1.454 57.556 56.100 0.004 0.000 0.968 203 R CB -0.294 30.028 30.300 0.038 0.000 0.861 203 R HN 0.493 nan 8.270 nan 0.000 0.440 204 K N 0.190 120.589 120.400 -0.001 0.000 2.155 204 K HA -0.074 4.245 4.320 -0.003 0.000 0.203 204 K C 1.270 177.853 176.600 -0.028 0.000 1.052 204 K CA 1.060 57.342 56.287 -0.009 0.000 0.948 204 K CB 0.120 32.618 32.500 -0.003 0.000 0.728 204 K HN 0.106 nan 8.250 nan 0.000 0.448 205 D N 0.633 121.007 120.400 -0.043 0.000 2.310 205 D HA -0.090 4.549 4.640 -0.003 0.000 0.212 205 D C 1.101 177.351 176.300 -0.084 0.000 0.965 205 D CA 1.041 54.992 54.000 -0.082 0.000 0.879 205 D CB 0.262 41.008 40.800 -0.090 0.000 0.921 205 D HN 0.207 nan 8.370 nan 0.000 0.510 206 L N -2.169 119.026 121.223 -0.046 0.000 3.360 206 L HA 0.240 4.578 4.340 -0.003 0.000 0.303 206 L C 1.832 178.692 176.870 -0.017 0.000 1.218 206 L CA -0.429 54.390 54.840 -0.034 0.000 1.059 206 L CB -0.882 41.161 42.059 -0.026 0.000 1.468 206 L HN -0.035 nan 8.230 nan 0.000 0.614 207 C N -0.843 118.447 119.300 -0.016 0.000 2.419 207 C HA 0.083 4.541 4.460 -0.003 0.000 0.283 207 C C 2.127 177.125 174.990 0.012 0.000 1.373 207 C CA 0.507 59.521 59.018 -0.007 0.000 1.781 207 C CB -1.461 26.275 27.740 -0.007 0.000 1.886 207 C HN 0.691 nan 8.230 nan 0.000 0.520 208 S N -0.349 115.364 115.700 0.021 0.000 2.568 208 S HA 0.441 4.909 4.470 -0.003 0.000 0.232 208 S C 0.520 175.164 174.600 0.072 0.000 0.975 208 S CA -0.273 57.955 58.200 0.046 0.000 0.949 208 S CB -0.570 62.660 63.200 0.050 0.000 0.829 208 S HN 0.670 nan 8.310 nan 0.000 0.479 209 L N 0.956 122.214 121.223 0.058 0.000 3.218 209 L HA 0.406 4.744 4.340 -0.003 0.000 0.279 209 L C -0.233 176.677 176.870 0.066 0.000 1.287 209 L CA -0.317 54.570 54.840 0.077 0.000 1.024 209 L CB 0.182 42.273 42.059 0.053 0.000 1.409 209 L HN 0.066 nan 8.230 nan 0.000 0.580 210 K N 1.808 122.251 120.400 0.071 0.000 2.249 210 K HA 0.506 4.824 4.320 -0.003 0.000 0.280 210 K C -0.321 176.347 176.600 0.113 0.000 1.033 210 K CA -0.253 56.077 56.287 0.072 0.000 0.946 210 K CB 2.050 34.580 32.500 0.050 0.000 1.005 210 K HN 0.045 nan 8.250 nan 0.000 0.469 211 V N -1.222 118.769 119.914 0.127 0.000 3.007 211 V HA 0.545 4.664 4.120 -0.003 0.000 0.311 211 V C -0.310 175.891 176.094 0.179 0.000 1.120 211 V CA -1.046 61.364 62.300 0.182 0.000 0.980 211 V CB 1.792 33.765 31.823 0.251 0.000 1.033 211 V HN 0.838 nan 8.190 nan 0.000 0.429 212 S N 3.751 119.549 115.700 0.162 0.000 2.646 212 S HA 0.823 5.292 4.470 -0.003 0.000 0.276 212 S C -0.514 174.190 174.600 0.174 0.000 1.222 212 S CA -0.656 57.625 58.200 0.136 0.000 1.014 212 S CB 1.632 64.872 63.200 0.067 0.000 0.991 212 S HN 1.561 nan 8.310 nan 0.000 0.533 213 L N 1.205 122.532 121.223 0.174 0.000 2.365 213 L HA 0.616 4.955 4.340 -0.003 0.000 0.273 213 L C -0.863 176.014 176.870 0.011 0.000 1.000 213 L CA -0.491 54.380 54.840 0.052 0.000 0.819 213 L CB 1.854 43.934 42.059 0.035 0.000 1.284 213 L HN 0.953 nan 8.230 nan 0.000 0.418 214 Q N 4.608 124.350 119.800 -0.096 0.000 2.337 214 Q HA 0.502 4.840 4.340 -0.003 0.000 0.270 214 Q C -2.071 173.891 176.000 -0.064 0.000 1.043 214 Q CA -0.827 54.954 55.803 -0.036 0.000 0.794 214 Q CB 2.029 30.747 28.738 -0.034 0.000 1.281 214 Q HN 0.629 nan 8.270 nan 0.000 0.446 215 L N 4.315 125.562 121.223 0.040 0.000 2.342 215 L HA 0.519 4.857 4.340 -0.003 0.000 0.276 215 L C -0.639 176.293 176.870 0.102 0.000 0.997 215 L CA -0.273 54.607 54.840 0.067 0.000 0.838 215 L CB 1.579 43.714 42.059 0.126 0.000 1.224 215 L HN 0.740 nan 8.230 nan 0.000 0.416 216 R N 1.939 122.473 120.500 0.057 0.000 2.204 216 R HA 0.429 4.768 4.340 -0.003 0.000 0.341 216 R C 0.615 176.953 176.300 0.063 0.000 1.035 216 R CA -0.379 55.750 56.100 0.048 0.000 0.887 216 R CB 1.366 31.678 30.300 0.019 0.000 1.114 216 R HN 0.753 nan 8.270 nan 0.000 0.473 217 G N 1.439 110.286 108.800 0.077 0.000 2.636 217 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.246 217 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.246 217 G C 0.500 175.425 174.900 0.041 0.000 1.216 217 G CA -0.478 44.666 45.100 0.074 0.000 0.854 217 G HN 0.682 nan 8.290 nan 0.000 0.572 218 E N 0.226 120.447 120.200 0.035 0.000 2.110 218 E HA -0.179 4.170 4.350 -0.003 0.000 0.193 218 E C 1.805 178.414 176.600 0.014 0.000 0.988 218 E CA 1.429 57.842 56.400 0.022 0.000 0.804 218 E CB 0.011 29.721 29.700 0.017 0.000 0.745 218 E HN 0.709 nan 8.360 nan 0.000 0.458 219 D N -0.521 119.888 120.400 0.014 0.000 2.378 219 D HA -0.045 4.593 4.640 -0.003 0.000 0.222 219 D C 1.309 177.607 176.300 -0.004 0.000 0.980 219 D CA 0.960 54.962 54.000 0.004 0.000 0.907 219 D CB 0.001 40.803 40.800 0.004 0.000 0.899 219 D HN 0.293 nan 8.370 nan 0.000 0.527 220 G N -0.344 108.455 108.800 -0.001 0.000 2.176 220 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.232 220 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.232 220 G C 0.404 175.289 174.900 -0.025 0.000 0.986 220 G CA 0.301 45.395 45.100 -0.011 0.000 0.643 220 G HN 0.834 nan 8.290 nan 0.000 0.522 221 S N -0.845 114.837 115.700 -0.030 0.000 2.614 221 S HA 0.741 5.209 4.470 -0.003 0.000 0.265 221 S C -0.061 174.503 174.600 -0.059 0.000 1.303 221 S CA 0.002 58.157 58.200 -0.074 0.000 1.000 221 S CB 2.500 65.639 63.200 -0.103 0.000 0.935 221 S HN 1.184 nan 8.310 nan 0.000 0.551 222 V N 1.225 121.067 119.914 -0.119 0.000 2.623 222 V HA 0.386 4.505 4.120 -0.003 0.000 0.304 222 V C -1.330 174.707 176.094 -0.095 0.000 1.054 222 V CA -0.649 61.618 62.300 -0.055 0.000 0.882 222 V CB 1.220 33.020 31.823 -0.039 0.000 1.002 222 V HN 1.005 nan 8.190 nan 0.000 0.424 223 W N 3.719 125.017 121.300 -0.004 0.000 2.433 223 W HA 0.546 5.205 4.660 -0.002 0.000 0.315 223 W C 0.343 176.869 176.519 0.011 0.000 1.087 223 W CA -0.092 57.258 57.345 0.008 0.000 1.205 223 W CB 1.269 30.737 29.460 0.012 0.000 1.288 223 W HN 0.505 nan 8.180 nan 0.000 0.504 224 N N 3.558 122.440 118.700 0.304 0.000 2.314 224 N HA 0.205 4.943 4.740 -0.003 0.000 0.294 224 N C -2.061 173.597 175.510 0.246 0.000 1.029 224 N CA -0.612 52.555 53.050 0.194 0.000 0.845 224 N CB 1.631 40.172 38.487 0.090 0.000 1.321 224 N HN 0.502 nan 8.380 nan 0.000 0.481 225 Y N 2.763 123.106 120.300 0.071 0.000 2.328 225 Y HA 0.347 4.896 4.550 -0.002 0.000 0.336 225 Y C -0.736 175.186 175.900 0.036 0.000 0.960 225 Y CA -0.732 57.398 58.100 0.051 0.000 1.134 225 Y CB 0.983 39.449 38.460 0.011 0.000 1.166 225 Y HN 0.384 nan 8.280 nan 0.000 0.464 226 K N 8.945 128.999 120.400 -0.577 0.000 2.265 226 K HA 0.456 4.775 4.320 -0.003 0.000 0.267 226 K C -2.674 173.481 176.600 -0.742 0.000 0.994 226 K CA -2.293 53.729 56.287 -0.442 0.000 0.860 226 K CB 1.014 33.373 32.500 -0.235 0.000 1.099 226 K HN 0.454 nan 8.250 nan 0.000 0.448 227 P HA 0.110 nan 4.420 nan 0.000 0.270 227 P C -2.569 174.638 177.300 -0.155 0.000 1.223 227 P CA -0.978 61.997 63.100 -0.208 0.000 0.785 227 P CB 0.099 31.812 31.700 0.021 0.000 0.923 228 P HA 0.209 nan 4.420 nan 0.000 0.276 228 P C -0.513 176.758 177.300 -0.048 0.000 1.244 228 P CA -0.316 62.750 63.100 -0.058 0.000 0.801 228 P CB 0.600 32.285 31.700 -0.024 0.000 1.006 229 A N 1.488 124.281 122.820 -0.045 0.000 2.351 229 A HA 0.119 4.437 4.320 -0.003 0.000 0.257 229 A C 0.484 178.043 177.584 -0.043 0.000 1.087 229 A CA -0.348 51.666 52.037 -0.038 0.000 0.798 229 A CB -0.283 18.697 19.000 -0.033 0.000 1.033 229 A HN 0.594 nan 8.150 nan 0.000 0.488 230 D N 1.240 121.615 120.400 -0.041 0.000 2.368 230 D HA 0.169 4.807 4.640 -0.003 0.000 0.268 230 D C 0.500 176.774 176.300 -0.044 0.000 1.298 230 D CA 0.867 54.837 54.000 -0.050 0.000 0.938 230 D CB 0.573 41.349 40.800 -0.039 0.000 1.101 230 D HN 0.426 nan 8.370 nan 0.000 0.509 231 S N 2.147 117.815 115.700 -0.053 0.000 4.400 231 S HA 0.552 5.020 4.470 -0.003 0.000 0.209 231 S C 1.598 176.163 174.600 -0.058 0.000 1.056 231 S CA 0.405 58.577 58.200 -0.048 0.000 1.814 231 S CB 0.167 63.341 63.200 -0.043 0.000 0.808 231 S HN 0.461 nan 8.310 nan 0.000 0.749 232 G N 0.072 108.833 108.800 -0.065 0.000 2.679 232 G HA2 0.216 4.174 3.960 -0.003 0.000 0.217 232 G HA3 0.216 4.174 3.960 -0.003 0.000 0.217 232 G C 0.919 175.749 174.900 -0.118 0.000 1.267 232 G CA 1.661 46.706 45.100 -0.091 0.000 0.799 232 G HN 1.201 nan 8.290 nan 0.000 0.606 233 G N -1.714 107.024 108.800 -0.104 0.000 3.432 233 G HA2 0.117 4.075 3.960 -0.003 0.000 0.124 233 G HA3 0.117 4.075 3.960 -0.003 0.000 0.124 233 G C 1.180 176.043 174.900 -0.062 0.000 1.237 233 G CA 0.868 45.934 45.100 -0.056 0.000 1.347 233 G HN 0.132 nan 8.290 nan 0.000 0.654 234 K N 1.353 121.777 120.400 0.039 0.000 2.137 234 K HA -0.242 4.076 4.320 -0.003 0.000 0.216 234 K C 2.395 178.908 176.600 -0.145 0.000 1.052 234 K CA 2.256 58.565 56.287 0.037 0.000 0.939 234 K CB -0.381 32.203 32.500 0.140 0.000 0.724 234 K HN 0.698 nan 8.250 nan 0.000 0.465 235 E N 1.346 121.486 120.200 -0.101 0.000 2.273 235 E HA -0.215 4.133 4.350 -0.003 0.000 0.198 235 E C 1.848 178.356 176.600 -0.154 0.000 1.002 235 E CA 1.581 57.934 56.400 -0.080 0.000 0.828 235 E CB -0.901 28.773 29.700 -0.043 0.000 0.747 235 E HN 0.711 nan 8.360 nan 0.000 0.491 236 I N -3.180 117.178 120.570 -0.353 0.000 3.001 236 I HA 0.008 4.176 4.170 -0.003 0.000 0.268 236 I C 1.421 177.328 176.117 -0.349 0.000 1.267 236 I CA 0.701 61.771 61.300 -0.384 0.000 1.472 236 I CB -0.614 37.089 38.000 -0.496 0.000 1.089 236 I HN -0.158 nan 8.210 nan 0.000 0.468 237 F N 1.304 121.143 119.950 -0.186 0.000 2.664 237 F HA 0.145 4.671 4.527 -0.002 0.000 0.303 237 F C 2.568 178.265 175.800 -0.171 0.000 1.092 237 F CA 0.024 57.838 58.000 -0.309 0.000 1.305 237 F CB 0.094 38.688 39.000 -0.676 0.000 1.054 237 F HN 0.148 nan 8.300 nan 0.000 0.565 238 S N 0.602 116.342 115.700 0.067 0.000 2.402 238 S HA -0.214 4.254 4.470 -0.003 0.000 0.233 238 S C 1.654 176.282 174.600 0.047 0.000 1.030 238 S CA 1.177 59.426 58.200 0.083 0.000 1.003 238 S CB -0.374 62.914 63.200 0.146 0.000 0.813 238 S HN 0.331 nan 8.310 nan 0.000 0.477 239 L N 0.671 121.928 121.223 0.055 0.000 2.585 239 L HA 0.492 4.831 4.340 -0.003 0.000 0.226 239 L C 1.901 178.803 176.870 0.053 0.000 1.113 239 L CA 0.298 55.170 54.840 0.053 0.000 0.876 239 L CB -0.739 41.377 42.059 0.097 0.000 1.072 239 L HN 0.337 nan 8.230 nan 0.000 0.468 240 L N 0.176 121.377 121.223 -0.037 0.000 2.012 240 L HA -0.184 4.155 4.340 -0.003 0.000 0.210 240 L C -0.201 176.716 176.870 0.078 0.000 1.073 240 L CA 1.470 56.209 54.840 -0.169 0.000 0.748 240 L CB -1.681 39.932 42.059 -0.742 0.000 0.891 240 L HN 0.224 nan 8.230 nan 0.000 0.431 241 P HA -0.200 nan 4.420 nan 0.000 0.215 241 P C 1.367 178.795 177.300 0.212 0.000 1.157 241 P CA 1.509 64.747 63.100 0.229 0.000 0.868 241 P CB -0.018 31.790 31.700 0.180 0.000 0.788 242 H N -0.588 118.554 119.070 0.120 0.000 2.321 242 H HA -0.089 4.466 4.556 -0.002 0.000 0.300 242 H C 1.854 177.256 175.328 0.123 0.000 1.087 242 H CA 1.908 58.039 56.048 0.139 0.000 1.319 242 H CB -0.686 29.127 29.762 0.086 0.000 1.379 242 H HN -0.084 nan 8.280 nan 0.000 0.501 243 M N -0.125 119.486 119.600 0.019 0.000 2.159 243 M HA -0.106 4.372 4.480 -0.003 0.000 0.263 243 M C 2.614 178.895 176.300 -0.031 0.000 1.063 243 M CA 1.388 56.635 55.300 -0.088 0.000 1.110 243 M CB -0.886 31.693 32.600 -0.035 0.000 1.374 243 M HN 0.488 nan 8.290 nan 0.000 0.411 244 A N 0.720 123.619 122.820 0.132 0.000 1.933 244 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 244 A C 1.808 179.447 177.584 0.092 0.000 1.175 244 A CA 1.909 54.047 52.037 0.168 0.000 0.628 244 A CB -0.599 18.563 19.000 0.269 0.000 0.814 244 A HN 0.402 nan 8.150 nan 0.000 0.444 245 D N -0.945 119.510 120.400 0.092 0.000 2.117 245 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 245 D C 1.854 178.226 176.300 0.120 0.000 0.982 245 D CA 1.681 55.788 54.000 0.179 0.000 0.828 245 D CB -0.390 40.580 40.800 0.283 0.000 0.967 245 D HN 0.416 nan 8.370 nan 0.000 0.464 246 M N 0.833 120.357 119.600 -0.127 0.000 2.086 246 M HA -0.098 4.381 4.480 -0.003 0.000 0.261 246 M C 1.984 178.108 176.300 -0.294 0.000 1.067 246 M CA 1.506 56.533 55.300 -0.456 0.000 1.116 246 M CB -0.451 31.871 32.600 -0.462 0.000 1.348 246 M HN -0.224 nan 8.290 nan 0.000 0.407 247 S N -0.349 115.186 115.700 -0.275 0.000 2.383 247 S HA -0.114 4.355 4.470 -0.003 0.000 0.227 247 S C 1.833 175.976 174.600 -0.762 0.000 1.026 247 S CA 1.715 59.588 58.200 -0.546 0.000 0.981 247 S CB -0.647 62.288 63.200 -0.443 0.000 0.818 247 S HN 0.636 nan 8.310 nan 0.000 0.472 248 T N 0.817 115.241 114.554 -0.216 0.000 2.746 248 T HA -0.106 4.243 4.350 -0.003 0.000 0.267 248 T C 1.536 176.248 174.700 0.020 0.000 1.039 248 T CA 1.274 63.404 62.100 0.049 0.000 1.142 248 T CB -0.415 68.551 68.868 0.163 0.000 0.866 248 T HN 0.505 nan 8.240 nan 0.000 0.444 249 Y N 1.549 121.779 120.300 -0.116 0.000 2.181 249 Y HA -0.147 4.401 4.550 -0.003 0.000 0.288 249 Y C 2.238 178.029 175.900 -0.182 0.000 1.146 249 Y CA 1.228 59.273 58.100 -0.092 0.000 1.164 249 Y CB -0.331 38.012 38.460 -0.195 0.000 0.982 249 Y HN 0.041 nan 8.280 nan 0.000 0.515 250 M N -0.807 118.591 119.600 -0.336 0.000 2.117 250 M HA -0.202 4.276 4.480 -0.003 0.000 0.262 250 M C 2.243 178.319 176.300 -0.374 0.000 1.065 250 M CA 1.543 56.549 55.300 -0.490 0.000 1.114 250 M CB -1.667 30.565 32.600 -0.613 0.000 1.361 250 M HN 0.357 nan 8.290 nan 0.000 0.408 251 F N 0.717 120.546 119.950 -0.202 0.000 2.126 251 F HA -0.253 4.272 4.527 -0.003 0.000 0.299 251 F C 2.417 178.101 175.800 -0.193 0.000 1.096 251 F CA 0.797 58.692 58.000 -0.174 0.000 1.255 251 F CB -0.436 38.512 39.000 -0.087 0.000 0.997 251 F HN 0.200 nan 8.300 nan 0.000 0.479 252 K N 0.241 120.632 120.400 -0.014 0.000 2.097 252 K HA -0.119 4.199 4.320 -0.003 0.000 0.206 252 K C 2.345 178.849 176.600 -0.159 0.000 1.049 252 K CA 1.145 57.384 56.287 -0.080 0.000 0.933 252 K CB -0.677 31.767 32.500 -0.093 0.000 0.717 252 K HN 0.334 nan 8.250 nan 0.000 0.442 253 G N 1.354 109.986 108.800 -0.280 0.000 2.422 253 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.218 253 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.218 253 G C 1.401 176.181 174.900 -0.199 0.000 1.140 253 G CA 0.314 45.242 45.100 -0.287 0.000 0.775 253 G HN 0.046 nan 8.290 nan 0.000 0.545 254 I N 1.062 121.515 120.570 -0.196 0.000 2.353 254 I HA -0.009 4.159 4.170 -0.003 0.000 0.248 254 I C 2.731 178.797 176.117 -0.085 0.000 1.119 254 I CA 0.531 61.736 61.300 -0.158 0.000 1.417 254 I CB -0.904 37.013 38.000 -0.139 0.000 1.078 254 I HN 0.173 nan 8.210 nan 0.000 0.421 255 I N 0.315 120.828 120.570 -0.095 0.000 2.226 255 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 255 I C 2.524 178.586 176.117 -0.091 0.000 1.100 255 I CA 1.098 62.335 61.300 -0.105 0.000 1.374 255 I CB -0.293 37.666 38.000 -0.069 0.000 1.057 255 I HN 0.102 nan 8.210 nan 0.000 0.413 256 S N 0.732 116.395 115.700 -0.062 0.000 2.382 256 S HA -0.191 4.277 4.470 -0.003 0.000 0.228 256 S C 1.846 176.429 174.600 -0.029 0.000 1.027 256 S CA 1.300 59.474 58.200 -0.044 0.000 0.991 256 S CB -0.480 62.692 63.200 -0.046 0.000 0.823 256 S HN 0.422 nan 8.310 nan 0.000 0.469 257 F N 2.846 122.692 119.950 -0.174 0.000 2.069 257 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 257 F C 2.366 178.042 175.800 -0.207 0.000 1.113 257 F CA 1.286 59.182 58.000 -0.172 0.000 1.214 257 F CB -0.940 37.933 39.000 -0.212 0.000 0.978 257 F HN 0.172 nan 8.300 nan 0.000 0.474 258 A N 0.108 122.706 122.820 -0.370 0.000 1.908 258 A HA -0.242 4.077 4.320 -0.003 0.000 0.218 258 A C 2.298 179.612 177.584 -0.450 0.000 1.181 258 A CA 1.966 53.525 52.037 -0.797 0.000 0.627 258 A CB -0.889 17.287 19.000 -1.373 0.000 0.818 258 A HN 0.492 nan 8.150 nan 0.000 0.445 259 K N -0.411 119.876 120.400 -0.189 0.000 2.103 259 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 259 K C 1.791 178.399 176.600 0.013 0.000 1.048 259 K CA 1.694 57.997 56.287 0.027 0.000 0.930 259 K CB -0.346 32.162 32.500 0.013 0.000 0.716 259 K HN 0.556 nan 8.250 nan 0.000 0.444 260 V N -0.909 118.962 119.914 -0.072 0.000 3.306 260 V HA 0.091 4.210 4.120 -0.003 0.000 0.264 260 V C 0.853 176.919 176.094 -0.046 0.000 1.149 260 V CA 0.436 62.703 62.300 -0.055 0.000 1.143 260 V CB -0.486 31.296 31.823 -0.069 0.000 0.767 260 V HN 0.063 nan 8.190 nan 0.000 0.476 261 I N 2.885 123.422 120.570 -0.056 0.000 2.436 261 I HA 0.118 4.287 4.170 -0.003 0.000 0.289 261 I C 1.932 178.151 176.117 0.170 0.000 1.083 261 I CA 0.509 61.849 61.300 0.066 0.000 1.372 261 I CB 1.408 39.470 38.000 0.104 0.000 1.408 261 I HN 0.370 nan 8.210 nan 0.000 0.516 262 S N 5.648 121.374 115.700 0.042 0.000 2.365 262 S HA -0.291 4.177 4.470 -0.003 0.000 0.225 262 S C 1.744 176.331 174.600 -0.023 0.000 1.039 262 S CA 1.354 59.505 58.200 -0.082 0.000 1.033 262 S CB -0.665 62.359 63.200 -0.293 0.000 0.887 262 S HN 0.665 nan 8.310 nan 0.000 0.447 263 Y N 0.421 120.829 120.300 0.179 0.000 2.256 263 Y HA 0.022 4.571 4.550 -0.003 0.000 0.288 263 Y C 2.234 178.389 175.900 0.425 0.000 1.155 263 Y CA 1.031 59.255 58.100 0.207 0.000 1.203 263 Y CB -0.685 37.823 38.460 0.081 0.000 0.980 263 Y HN 0.363 nan 8.280 nan 0.000 0.530 264 F N 0.539 120.799 119.950 0.517 0.000 2.219 264 F HA -0.014 4.511 4.527 -0.003 0.000 0.294 264 F C 2.298 178.171 175.800 0.122 0.000 1.086 264 F CA 1.017 59.206 58.000 0.314 0.000 1.330 264 F CB -0.225 38.844 39.000 0.115 0.000 1.047 264 F HN -0.226 nan 8.300 nan 0.000 0.495 265 R N 0.298 120.902 120.500 0.174 0.000 2.091 265 R HA -0.164 4.175 4.340 -0.003 0.000 0.238 265 R C 1.636 177.908 176.300 -0.046 0.000 1.136 265 R CA 1.657 57.776 56.100 0.032 0.000 0.959 265 R CB -0.585 29.747 30.300 0.054 0.000 0.856 265 R HN 0.291 nan 8.270 nan 0.000 0.437 266 D N 0.610 121.003 120.400 -0.012 0.000 2.264 266 D HA -0.057 4.582 4.640 -0.003 0.000 0.208 266 D C 0.718 176.988 176.300 -0.050 0.000 0.966 266 D CA 0.696 54.680 54.000 -0.026 0.000 0.864 266 D CB -0.044 40.752 40.800 -0.007 0.000 0.933 266 D HN 0.154 nan 8.370 nan 0.000 0.499 267 L N 1.166 122.332 121.223 -0.095 0.000 2.467 267 L HA 0.151 4.490 4.340 -0.003 0.000 0.270 267 L C -1.929 174.844 176.870 -0.162 0.000 1.205 267 L CA -1.637 53.123 54.840 -0.134 0.000 0.828 267 L CB -0.027 41.890 42.059 -0.236 0.000 1.101 267 L HN -0.257 nan 8.230 nan 0.000 0.479 268 P HA -0.047 nan 4.420 nan 0.000 0.267 268 P C 0.608 177.823 177.300 -0.141 0.000 1.200 268 P CA -0.141 62.898 63.100 -0.102 0.000 0.772 268 P CB 0.586 32.244 31.700 -0.070 0.000 0.855 269 I N 3.247 123.752 120.570 -0.109 0.000 2.264 269 I HA -0.284 3.884 4.170 -0.003 0.000 0.248 269 I C 2.218 178.274 176.117 -0.101 0.000 1.111 269 I CA 2.438 63.674 61.300 -0.107 0.000 1.382 269 I CB -1.084 36.875 38.000 -0.067 0.000 1.060 269 I HN 0.451 nan 8.210 nan 0.000 0.418 270 E N -0.312 119.839 120.200 -0.082 0.000 2.106 270 E HA -0.253 4.096 4.350 -0.003 0.000 0.192 270 E C 1.852 178.404 176.600 -0.080 0.000 0.984 270 E CA 1.691 58.050 56.400 -0.068 0.000 0.806 270 E CB -1.001 28.668 29.700 -0.051 0.000 0.750 270 E HN 0.621 nan 8.360 nan 0.000 0.458 271 D N 0.058 120.395 120.400 -0.104 0.000 2.149 271 D HA -0.093 4.545 4.640 -0.003 0.000 0.201 271 D C 2.232 178.432 176.300 -0.168 0.000 0.972 271 D CA 1.187 55.119 54.000 -0.114 0.000 0.835 271 D CB -0.252 40.479 40.800 -0.114 0.000 0.966 271 D HN 0.590 nan 8.370 nan 0.000 0.476 272 Q N 0.126 119.756 119.800 -0.283 0.000 2.061 272 Q HA -0.117 4.221 4.340 -0.003 0.000 0.204 272 Q C 2.428 178.441 176.000 0.020 0.000 0.984 272 Q CA 0.855 56.445 55.803 -0.355 0.000 0.846 272 Q CB -0.051 28.410 28.738 -0.460 0.000 0.902 272 Q HN 0.357 nan 8.270 nan 0.000 0.421 273 I N 0.523 121.070 120.570 -0.037 0.000 2.163 273 I HA -0.288 3.880 4.170 -0.003 0.000 0.243 273 I C 2.324 178.411 176.117 -0.050 0.000 1.085 273 I CA 1.051 62.331 61.300 -0.034 0.000 1.347 273 I CB -0.249 37.718 38.000 -0.055 0.000 1.044 273 I HN 0.115 nan 8.210 nan 0.000 0.408 274 S N 0.871 116.539 115.700 -0.053 0.000 2.368 274 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 274 S C 1.998 176.572 174.600 -0.044 0.000 1.030 274 S CA 1.231 59.400 58.200 -0.052 0.000 0.999 274 S CB -0.364 62.812 63.200 -0.040 0.000 0.844 274 S HN 0.330 nan 8.310 nan 0.000 0.459 275 L N 0.818 122.032 121.223 -0.016 0.000 2.083 275 L HA -0.075 4.263 4.340 -0.003 0.000 0.209 275 L C 2.257 179.105 176.870 -0.037 0.000 1.083 275 L CA 0.997 55.836 54.840 -0.003 0.000 0.752 275 L CB -0.500 41.593 42.059 0.056 0.000 0.899 275 L HN 0.287 nan 8.230 nan 0.000 0.433 276 L N -0.474 120.735 121.223 -0.024 0.000 2.056 276 L HA -0.199 4.139 4.340 -0.003 0.000 0.207 276 L C 2.618 179.362 176.870 -0.211 0.000 1.078 276 L CA 1.278 56.046 54.840 -0.121 0.000 0.749 276 L CB -0.326 41.676 42.059 -0.096 0.000 0.901 276 L HN 0.188 nan 8.230 nan 0.000 0.433 277 K N -0.203 120.073 120.400 -0.207 0.000 2.057 277 K HA -0.122 4.196 4.320 -0.003 0.000 0.207 277 K C 2.061 178.520 176.600 -0.235 0.000 1.049 277 K CA 1.358 57.467 56.287 -0.297 0.000 0.931 277 K CB -0.450 31.915 32.500 -0.226 0.000 0.714 277 K HN 0.381 nan 8.250 nan 0.000 0.440 278 G N 0.310 109.032 108.800 -0.131 0.000 2.448 278 G HA2 -0.144 3.815 3.960 -0.003 0.000 0.218 278 G HA3 -0.144 3.815 3.960 -0.003 0.000 0.218 278 G C 1.289 176.162 174.900 -0.046 0.000 1.135 278 G CA 0.787 45.845 45.100 -0.070 0.000 0.784 278 G HN 0.350 nan 8.290 nan 0.000 0.543 279 A N -0.074 122.700 122.820 -0.077 0.000 2.431 279 A HA 0.730 5.048 4.320 -0.003 0.000 0.239 279 A C 2.359 179.907 177.584 -0.060 0.000 1.230 279 A CA 1.183 53.188 52.037 -0.053 0.000 0.928 279 A CB -0.056 18.900 19.000 -0.074 0.000 1.006 279 A HN 0.496 nan 8.150 nan 0.000 0.520 280 A N 0.203 122.939 122.820 -0.141 0.000 1.869 280 A HA -0.207 4.112 4.320 -0.003 0.000 0.218 280 A C 1.923 179.577 177.584 0.116 0.000 1.203 280 A CA 1.945 53.868 52.037 -0.190 0.000 0.638 280 A CB -0.941 17.642 19.000 -0.695 0.000 0.831 280 A HN 0.859 nan 8.150 nan 0.000 0.450 281 F N 0.843 120.860 119.950 0.111 0.000 2.126 281 F HA -0.186 4.339 4.527 -0.003 0.000 0.299 281 F C 2.224 178.055 175.800 0.052 0.000 1.096 281 F CA 2.319 60.459 58.000 0.234 0.000 1.255 281 F CB -0.321 38.792 39.000 0.188 0.000 0.997 281 F HN 0.411 nan 8.300 nan 0.000 0.479 282 E N 0.291 120.534 120.200 0.073 0.000 2.031 282 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 282 E C 2.353 178.838 176.600 -0.193 0.000 0.994 282 E CA 1.503 57.841 56.400 -0.103 0.000 0.800 282 E CB -0.384 29.303 29.700 -0.020 0.000 0.752 282 E HN 0.366 nan 8.360 nan 0.000 0.447 283 L N 0.720 121.845 121.223 -0.164 0.000 2.083 283 L HA -0.202 4.137 4.340 -0.003 0.000 0.209 283 L C 2.727 179.387 176.870 -0.351 0.000 1.083 283 L CA 1.035 55.723 54.840 -0.254 0.000 0.752 283 L CB -0.843 41.058 42.059 -0.263 0.000 0.899 283 L HN 0.440 nan 8.230 nan 0.000 0.433 284 C N 0.081 119.203 119.300 -0.297 0.000 2.432 284 C HA -0.166 4.293 4.460 -0.003 0.000 0.277 284 C C 2.922 177.608 174.990 -0.506 0.000 1.249 284 C CA 0.652 59.391 59.018 -0.465 0.000 1.725 284 C CB -0.502 27.090 27.740 -0.247 0.000 2.028 284 C HN 0.523 nan 8.230 nan 0.000 0.477 285 Q N 0.387 119.968 119.800 -0.366 0.000 2.167 285 Q HA -0.015 4.324 4.340 -0.003 0.000 0.202 285 Q C 2.229 178.226 176.000 -0.003 0.000 0.970 285 Q CA 1.235 56.937 55.803 -0.168 0.000 0.855 285 Q CB -0.502 27.929 28.738 -0.512 0.000 0.911 285 Q HN 0.706 nan 8.270 nan 0.000 0.438 286 L N -0.073 121.088 121.223 -0.104 0.000 2.093 286 L HA -0.144 4.195 4.340 -0.003 0.000 0.208 286 L C 2.589 179.432 176.870 -0.046 0.000 1.085 286 L CA 1.059 55.925 54.840 0.044 0.000 0.755 286 L CB -0.256 41.808 42.059 0.009 0.000 0.904 286 L HN 0.151 nan 8.230 nan 0.000 0.435 287 R N -0.701 119.610 120.500 -0.316 0.000 2.075 287 R HA -0.104 4.235 4.340 -0.003 0.000 0.232 287 R C 2.314 178.553 176.300 -0.101 0.000 1.126 287 R CA 1.331 57.133 56.100 -0.496 0.000 0.963 287 R CB -0.325 29.272 30.300 -1.172 0.000 0.858 287 R HN 0.239 nan 8.270 nan 0.000 0.435 288 F N 1.064 121.029 119.950 0.025 0.000 2.216 288 F HA -0.219 4.306 4.527 -0.003 0.000 0.300 288 F C 2.460 178.502 175.800 0.403 0.000 1.085 288 F CA 0.697 58.812 58.000 0.193 0.000 1.326 288 F CB -0.209 38.761 39.000 -0.048 0.000 1.027 288 F HN 0.177 nan 8.300 nan 0.000 0.497 289 N N 0.524 119.576 118.700 0.587 0.000 2.223 289 N HA -0.179 4.559 4.740 -0.003 0.000 0.185 289 N C 1.799 177.526 175.510 0.360 0.000 1.016 289 N CA 1.862 55.271 53.050 0.598 0.000 0.863 289 N CB -0.119 38.711 38.487 0.572 0.000 0.983 289 N HN 0.325 nan 8.380 nan 0.000 0.429 290 T N -1.670 112.951 114.554 0.112 0.000 3.035 290 T HA -0.048 4.301 4.350 -0.003 0.000 0.268 290 T C 1.694 176.496 174.700 0.170 0.000 1.109 290 T CA 1.187 63.270 62.100 -0.028 0.000 1.119 290 T CB -0.325 68.433 68.868 -0.183 0.000 0.900 290 T HN 0.102 nan 8.240 nan 0.000 0.503 291 V N -2.568 117.552 119.914 0.343 0.000 3.376 291 V HA 0.518 4.637 4.120 -0.003 0.000 0.313 291 V C 0.172 176.455 176.094 0.314 0.000 1.393 291 V CA -1.233 61.267 62.300 0.334 0.000 1.125 291 V CB -1.286 30.822 31.823 0.474 0.000 1.037 291 V HN 0.308 nan 8.190 nan 0.000 0.440 292 F N 3.245 123.256 119.950 0.103 0.000 2.420 292 F HA 0.574 5.099 4.527 -0.003 0.000 0.352 292 F C 0.251 175.917 175.800 -0.223 0.000 1.108 292 F CA -1.204 56.654 58.000 -0.237 0.000 1.162 292 F CB 0.863 39.660 39.000 -0.339 0.000 1.118 292 F HN 0.171 nan 8.300 nan 0.000 0.510 293 N N 5.120 123.283 118.700 -0.896 0.000 2.527 293 N HA 0.255 4.993 4.740 -0.003 0.000 0.236 293 N C 0.463 175.268 175.510 -1.176 0.000 0.999 293 N CA 0.261 52.880 53.050 -0.719 0.000 0.935 293 N CB 1.381 39.615 38.487 -0.421 0.000 1.132 293 N HN 0.800 nan 8.380 nan 0.000 0.511 294 A N 3.670 125.918 122.820 -0.953 0.000 2.070 294 A HA -0.096 4.222 4.320 -0.003 0.000 0.220 294 A C 1.673 179.100 177.584 -0.261 0.000 1.159 294 A CA 0.997 52.605 52.037 -0.716 0.000 0.656 294 A CB -0.086 18.813 19.000 -0.168 0.000 0.800 294 A HN 0.693 nan 8.150 nan 0.000 0.453 295 E N -0.052 120.012 120.200 -0.227 0.000 2.072 295 E HA -0.120 4.229 4.350 -0.003 0.000 0.191 295 E C 1.864 178.393 176.600 -0.119 0.000 0.985 295 E CA 1.809 58.149 56.400 -0.100 0.000 0.801 295 E CB -0.888 28.761 29.700 -0.084 0.000 0.750 295 E HN 0.762 nan 8.360 nan 0.000 0.452 296 T N -2.993 111.430 114.554 -0.218 0.000 3.054 296 T HA 0.378 4.727 4.350 -0.003 0.000 0.255 296 T C 1.280 175.846 174.700 -0.224 0.000 1.035 296 T CA 0.383 62.375 62.100 -0.180 0.000 0.941 296 T CB 0.263 69.034 68.868 -0.162 0.000 1.026 296 T HN 0.227 nan 8.240 nan 0.000 0.533 297 G N 1.447 110.026 108.800 -0.367 0.000 2.356 297 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.296 297 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.296 297 G C -0.034 174.654 174.900 -0.354 0.000 1.022 297 G CA 0.426 45.336 45.100 -0.318 0.000 0.961 297 G HN 0.756 nan 8.290 nan 0.000 0.510 298 T N 0.016 114.234 114.554 -0.559 0.000 2.861 298 T HA 0.504 4.852 4.350 -0.003 0.000 0.287 298 T C -0.309 174.207 174.700 -0.308 0.000 1.003 298 T CA -0.589 61.329 62.100 -0.304 0.000 0.977 298 T CB 1.306 70.080 68.868 -0.157 0.000 0.996 298 T HN 0.284 nan 8.240 nan 0.000 0.448 299 W N 3.020 124.398 121.300 0.130 0.000 2.342 299 W HA 0.295 4.954 4.660 -0.002 0.000 0.310 299 W C 0.087 176.632 176.519 0.044 0.000 1.128 299 W CA -0.630 56.801 57.345 0.142 0.000 1.322 299 W CB 0.383 29.895 29.460 0.087 0.000 1.251 299 W HN 0.693 nan 8.180 nan 0.000 0.439 300 E N 2.635 122.938 120.200 0.173 0.000 2.001 300 E HA 0.197 4.546 4.350 -0.003 0.000 0.279 300 E C -0.459 176.176 176.600 0.058 0.000 1.045 300 E CA -0.175 56.263 56.400 0.062 0.000 0.833 300 E CB 0.514 30.231 29.700 0.029 0.000 1.077 300 E HN 0.144 nan 8.360 nan 0.000 0.397 301 C N 3.943 123.159 119.300 -0.140 0.000 2.376 301 C HA 0.480 4.938 4.460 -0.003 0.000 0.341 301 C C 1.393 176.224 174.990 -0.265 0.000 1.106 301 C CA -0.261 58.416 59.018 -0.569 0.000 1.631 301 C CB -1.128 25.897 27.740 -1.190 0.000 1.649 301 C HN 1.083 nan 8.230 nan 0.000 0.456 302 G N 3.281 112.135 108.800 0.090 0.000 2.596 302 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.304 302 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.304 302 G C 1.211 176.137 174.900 0.044 0.000 1.189 302 G CA 0.340 45.526 45.100 0.143 0.000 0.986 302 G HN 0.490 nan 8.290 nan 0.000 0.548 303 R N 0.266 120.798 120.500 0.053 0.000 2.236 303 R HA 0.236 4.574 4.340 -0.003 0.000 0.208 303 R C 1.263 177.542 176.300 -0.035 0.000 1.036 303 R CA 0.372 56.488 56.100 0.027 0.000 1.001 303 R CB -0.477 29.863 30.300 0.067 0.000 0.896 303 R HN 0.464 nan 8.270 nan 0.000 0.464 304 L N 0.562 121.719 121.223 -0.111 0.000 2.334 304 L HA 0.261 4.600 4.340 -0.003 0.000 0.275 304 L C -0.085 176.559 176.870 -0.376 0.000 1.036 304 L CA -0.248 54.425 54.840 -0.278 0.000 0.807 304 L CB 1.873 43.724 42.059 -0.348 0.000 1.231 304 L HN -0.159 nan 8.230 nan 0.000 0.438 305 S N 1.046 116.453 115.700 -0.488 0.000 2.548 305 S HA 0.575 5.043 4.470 -0.003 0.000 0.276 305 S C -1.517 172.800 174.600 -0.472 0.000 1.129 305 S CA -0.527 57.457 58.200 -0.360 0.000 0.931 305 S CB 1.228 64.336 63.200 -0.153 0.000 1.068 305 S HN 0.274 nan 8.310 nan 0.000 0.480 306 Y N 0.819 121.176 120.300 0.094 0.000 2.338 306 Y HA 0.516 5.065 4.550 -0.003 0.000 0.328 306 Y C 0.150 176.190 175.900 0.234 0.000 0.965 306 Y CA -0.844 57.348 58.100 0.154 0.000 1.208 306 Y CB 1.226 39.769 38.460 0.138 0.000 1.132 306 Y HN 0.638 nan 8.280 nan 0.000 0.469 307 C N 5.802 125.255 119.300 0.254 0.000 2.329 307 C HA 0.600 5.058 4.460 -0.003 0.000 0.329 307 C C -0.370 174.730 174.990 0.183 0.000 1.275 307 C CA -0.898 58.215 59.018 0.157 0.000 1.726 307 C CB -0.455 27.321 27.740 0.061 0.000 2.291 307 C HN 0.714 nan 8.230 nan 0.000 0.514 308 L N 5.331 126.652 121.223 0.163 0.000 2.456 308 L HA 0.282 4.620 4.340 -0.003 0.000 0.272 308 L C 0.741 177.670 176.870 0.099 0.000 1.189 308 L CA 0.904 55.845 54.840 0.168 0.000 0.846 308 L CB 0.274 42.432 42.059 0.166 0.000 1.111 308 L HN 0.663 nan 8.230 nan 0.000 0.475 309 E N 2.965 123.219 120.200 0.090 0.000 1.996 309 E HA 0.073 4.421 4.350 -0.003 0.000 0.280 309 E C -0.237 176.388 176.600 0.042 0.000 1.092 309 E CA -0.428 56.003 56.400 0.052 0.000 0.862 309 E CB 0.400 30.125 29.700 0.042 0.000 1.066 309 E HN 0.443 nan 8.360 nan 0.000 0.396 310 D N 2.289 122.706 120.400 0.028 0.000 2.443 310 D HA -0.018 4.621 4.640 -0.003 0.000 0.239 310 D C 0.434 176.744 176.300 0.016 0.000 1.136 310 D CA -0.009 54.002 54.000 0.018 0.000 0.879 310 D CB 1.089 41.894 40.800 0.007 0.000 1.195 310 D HN 0.276 nan 8.370 nan 0.000 0.443 311 T N -1.586 112.978 114.554 0.017 0.000 2.780 311 T HA 0.582 4.931 4.350 -0.003 0.000 0.263 311 T C 1.415 176.124 174.700 0.016 0.000 0.993 311 T CA -0.101 62.008 62.100 0.016 0.000 1.010 311 T CB 0.425 69.305 68.868 0.020 0.000 1.642 311 T HN 0.417 nan 8.240 nan 0.000 0.587 312 A N 0.477 123.306 122.820 0.016 0.000 1.841 312 A HA 0.244 4.562 4.320 -0.003 0.000 0.214 312 A C 2.430 180.027 177.584 0.022 0.000 1.195 312 A CA 2.024 54.071 52.037 0.016 0.000 0.611 312 A CB -1.898 17.110 19.000 0.014 0.000 0.835 312 A HN 1.041 nan 8.150 nan 0.000 0.443 313 G N -1.656 107.160 108.800 0.026 0.000 2.587 313 G HA2 0.219 4.178 3.960 -0.003 0.000 0.217 313 G HA3 0.219 4.178 3.960 -0.003 0.000 0.217 313 G C 1.431 176.358 174.900 0.044 0.000 1.240 313 G CA 2.172 47.293 45.100 0.035 0.000 0.794 313 G HN 1.821 nan 8.290 nan 0.000 0.580 314 G N -0.823 108.000 108.800 0.039 0.000 2.955 314 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.230 314 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.230 314 G C 0.947 175.859 174.900 0.021 0.000 1.587 314 G CA 0.621 45.742 45.100 0.034 0.000 1.216 314 G HN 0.498 nan 8.290 nan 0.000 0.527 315 F N 1.900 121.813 119.950 -0.062 0.000 2.053 315 F HA 0.161 4.686 4.527 -0.003 0.000 0.292 315 F C 3.094 178.841 175.800 -0.089 0.000 1.125 315 F CA 2.607 60.535 58.000 -0.121 0.000 1.193 315 F CB -0.557 38.368 39.000 -0.125 0.000 0.996 315 F HN 0.487 nan 8.300 nan 0.000 0.470 316 Q N -0.188 119.760 119.800 0.247 0.000 2.234 316 Q HA -0.298 4.041 4.340 -0.003 0.000 0.206 316 Q C 2.106 178.164 176.000 0.098 0.000 0.980 316 Q CA 1.660 57.548 55.803 0.142 0.000 0.869 316 Q CB -0.139 28.646 28.738 0.078 0.000 0.912 316 Q HN 0.470 nan 8.270 nan 0.000 0.436 317 Q N 0.435 120.282 119.800 0.078 0.000 1.993 317 Q HA -0.140 4.199 4.340 -0.003 0.000 0.202 317 Q C 1.905 177.939 176.000 0.056 0.000 0.984 317 Q CA 1.833 57.668 55.803 0.055 0.000 0.837 317 Q CB -0.313 28.449 28.738 0.041 0.000 0.902 317 Q HN 0.526 nan 8.270 nan 0.000 0.423 318 L N -0.113 121.130 121.223 0.034 0.000 2.093 318 L HA -0.122 4.217 4.340 -0.003 0.000 0.208 318 L C 2.336 179.257 176.870 0.084 0.000 1.085 318 L CA 0.722 55.591 54.840 0.047 0.000 0.755 318 L CB -0.560 41.492 42.059 -0.013 0.000 0.904 318 L HN 0.274 nan 8.230 nan 0.000 0.435 319 L N -0.170 121.101 121.223 0.080 0.000 2.357 319 L HA -0.252 4.087 4.340 -0.003 0.000 0.220 319 L C 2.441 179.386 176.870 0.125 0.000 1.123 319 L CA 0.969 55.888 54.840 0.132 0.000 0.782 319 L CB -0.551 41.608 42.059 0.167 0.000 0.910 319 L HN 0.346 nan 8.230 nan 0.000 0.442 320 L N -1.065 120.220 121.223 0.104 0.000 2.056 320 L HA -0.094 4.244 4.340 -0.003 0.000 0.207 320 L C 1.253 178.188 176.870 0.108 0.000 1.078 320 L CA 0.696 55.592 54.840 0.092 0.000 0.749 320 L CB -0.355 41.747 42.059 0.073 0.000 0.901 320 L HN 0.154 nan 8.230 nan 0.000 0.433 321 E N 0.523 120.800 120.200 0.127 0.000 2.220 321 E HA 0.034 4.382 4.350 -0.003 0.000 0.272 321 E C -1.571 175.143 176.600 0.190 0.000 1.099 321 E CA -1.557 54.935 56.400 0.154 0.000 0.907 321 E CB 1.168 30.970 29.700 0.170 0.000 1.022 321 E HN 0.029 nan 8.360 nan 0.000 0.428 322 P HA -0.215 nan 4.420 nan 0.000 0.216 322 P C 1.389 178.824 177.300 0.226 0.000 1.157 322 P CA 1.268 64.481 63.100 0.188 0.000 0.880 322 P CB 0.149 31.942 31.700 0.155 0.000 0.791 323 M N -1.616 118.119 119.600 0.224 0.000 2.229 323 M HA -0.066 4.413 4.480 -0.003 0.000 0.264 323 M C 1.771 178.266 176.300 0.326 0.000 1.063 323 M CA 1.664 57.075 55.300 0.185 0.000 1.114 323 M CB -1.098 31.556 32.600 0.091 0.000 1.387 323 M HN -0.172 nan 8.290 nan 0.000 0.420 324 L N -0.816 120.609 121.223 0.337 0.000 2.044 324 L HA -0.185 4.154 4.340 -0.003 0.000 0.205 324 L C 2.449 179.577 176.870 0.431 0.000 1.075 324 L CA 1.373 56.444 54.840 0.385 0.000 0.747 324 L CB -0.922 41.339 42.059 0.337 0.000 0.903 324 L HN 0.300 nan 8.230 nan 0.000 0.435 325 K N 0.291 120.901 120.400 0.350 0.000 2.103 325 K HA -0.251 4.067 4.320 -0.003 0.000 0.207 325 K C 2.212 178.999 176.600 0.311 0.000 1.048 325 K CA 1.562 58.045 56.287 0.327 0.000 0.930 325 K CB -0.205 32.436 32.500 0.235 0.000 0.716 325 K HN 0.110 nan 8.250 nan 0.000 0.444 326 F N 1.547 121.577 119.950 0.133 0.000 2.102 326 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 326 F C 2.307 178.110 175.800 0.005 0.000 1.105 326 F CA 1.728 59.748 58.000 0.033 0.000 1.239 326 F CB -0.234 38.724 39.000 -0.070 0.000 0.991 326 F HN 0.181 nan 8.300 nan 0.000 0.474 327 H N -1.165 118.034 119.070 0.216 0.000 2.353 327 H HA -0.176 4.379 4.556 -0.003 0.000 0.300 327 H C 2.236 177.524 175.328 -0.068 0.000 1.090 327 H CA 2.348 58.365 56.048 -0.052 0.000 1.327 327 H CB -0.874 28.594 29.762 -0.490 0.000 1.383 327 H HN 0.373 nan 8.280 nan 0.000 0.508 328 Y N 0.269 120.690 120.300 0.203 0.000 2.163 328 Y HA -0.198 4.351 4.550 -0.003 0.000 0.288 328 Y C 3.052 179.050 175.900 0.162 0.000 1.136 328 Y CA 1.023 59.285 58.100 0.270 0.000 1.147 328 Y CB -0.288 38.328 38.460 0.259 0.000 0.987 328 Y HN 0.052 nan 8.280 nan 0.000 0.509 329 M N -1.091 118.640 119.600 0.218 0.000 2.080 329 M HA -0.228 4.251 4.480 -0.003 0.000 0.260 329 M C 2.199 178.468 176.300 -0.051 0.000 1.068 329 M CA 1.534 56.871 55.300 0.063 0.000 1.109 329 M CB -0.516 32.071 32.600 -0.021 0.000 1.342 329 M HN 0.316 nan 8.290 nan 0.000 0.405 330 L N 0.535 121.624 121.223 -0.224 0.000 2.046 330 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 330 L C 2.263 179.135 176.870 0.003 0.000 1.077 330 L CA 1.920 56.618 54.840 -0.236 0.000 0.747 330 L CB -0.624 41.175 42.059 -0.433 0.000 0.896 330 L HN 0.083 nan 8.230 nan 0.000 0.432 331 K N 0.103 120.579 120.400 0.126 0.000 2.097 331 K HA -0.218 4.100 4.320 -0.003 0.000 0.206 331 K C 2.211 178.905 176.600 0.158 0.000 1.049 331 K CA 1.565 57.979 56.287 0.212 0.000 0.933 331 K CB -0.270 32.394 32.500 0.273 0.000 0.717 331 K HN 0.294 nan 8.250 nan 0.000 0.442 332 K N 0.152 120.638 120.400 0.143 0.000 2.280 332 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 332 K C 1.465 178.119 176.600 0.090 0.000 1.047 332 K CA 0.907 57.269 56.287 0.125 0.000 0.942 332 K CB -0.003 32.577 32.500 0.133 0.000 0.739 332 K HN 0.176 nan 8.250 nan 0.000 0.457 333 L N 0.826 122.084 121.223 0.058 0.000 2.478 333 L HA -0.033 4.306 4.340 -0.003 0.000 0.223 333 L C 0.203 177.107 176.870 0.056 0.000 1.140 333 L CA 0.385 55.248 54.840 0.039 0.000 0.842 333 L CB -0.293 41.751 42.059 -0.024 0.000 0.953 333 L HN 0.291 nan 8.230 nan 0.000 0.452 334 Q N 1.040 120.893 119.800 0.089 0.000 2.443 334 Q HA -0.190 4.148 4.340 -0.003 0.000 0.337 334 Q C -0.454 175.615 176.000 0.115 0.000 1.401 334 Q CA 0.243 56.126 55.803 0.133 0.000 0.943 334 Q CB -1.679 27.143 28.738 0.141 0.000 1.177 334 Q HN 0.478 nan 8.270 nan 0.000 0.394 335 L N 0.450 121.699 121.223 0.043 0.000 2.453 335 L HA 0.251 4.589 4.340 -0.003 0.000 0.261 335 L C 1.059 178.063 176.870 0.223 0.000 1.179 335 L CA -0.310 54.488 54.840 -0.071 0.000 0.813 335 L CB 0.369 42.147 42.059 -0.468 0.000 1.110 335 L HN 0.327 nan 8.230 nan 0.000 0.466 336 H N 0.364 119.490 119.070 0.094 0.000 2.508 336 H HA 0.080 4.634 4.556 -0.003 0.000 0.358 336 H C 0.401 175.855 175.328 0.211 0.000 1.212 336 H CA -1.012 55.130 56.048 0.158 0.000 1.356 336 H CB 1.429 31.290 29.762 0.164 0.000 1.525 336 H HN 0.568 nan 8.280 nan 0.000 0.578 337 E N 1.716 122.109 120.200 0.321 0.000 2.097 337 E HA -0.205 4.143 4.350 -0.003 0.000 0.196 337 E C 1.747 178.456 176.600 0.181 0.000 1.000 337 E CA 1.368 57.922 56.400 0.255 0.000 0.804 337 E CB -0.098 29.690 29.700 0.147 0.000 0.740 337 E HN 0.620 nan 8.360 nan 0.000 0.454 338 E N 0.913 121.159 120.200 0.077 0.000 2.085 338 E HA -0.176 4.173 4.350 -0.003 0.000 0.194 338 E C 1.995 178.474 176.600 -0.201 0.000 0.994 338 E CA 1.264 57.590 56.400 -0.124 0.000 0.801 338 E CB -0.128 29.329 29.700 -0.405 0.000 0.743 338 E HN 0.385 nan 8.360 nan 0.000 0.453 339 E N -0.781 119.306 120.200 -0.188 0.000 2.107 339 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 339 E C 1.772 178.316 176.600 -0.094 0.000 0.982 339 E CA 0.731 57.022 56.400 -0.182 0.000 0.809 339 E CB -0.166 29.417 29.700 -0.196 0.000 0.756 339 E HN 0.366 nan 8.360 nan 0.000 0.459 340 Y N 0.206 120.497 120.300 -0.014 0.000 2.145 340 Y HA -0.214 4.334 4.550 -0.003 0.000 0.286 340 Y C 2.437 178.313 175.900 -0.040 0.000 1.145 340 Y CA 0.893 58.990 58.100 -0.005 0.000 1.148 340 Y CB -0.201 38.276 38.460 0.028 0.000 0.981 340 Y HN -0.054 nan 8.280 nan 0.000 0.507 341 V N 0.137 120.132 119.914 0.136 0.000 2.515 341 V HA -0.253 3.865 4.120 -0.003 0.000 0.250 341 V C 1.923 178.048 176.094 0.051 0.000 1.058 341 V CA 1.639 63.987 62.300 0.081 0.000 1.064 341 V CB -0.416 31.486 31.823 0.132 0.000 0.675 341 V HN 0.412 nan 8.190 nan 0.000 0.461 342 L N -1.292 119.939 121.223 0.014 0.000 2.156 342 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 342 L C 2.497 179.363 176.870 -0.006 0.000 1.095 342 L CA 1.599 56.437 54.840 -0.003 0.000 0.770 342 L CB -0.356 41.711 42.059 0.014 0.000 0.914 342 L HN 0.310 nan 8.230 nan 0.000 0.439 343 M N -0.998 118.604 119.600 0.004 0.000 2.159 343 M HA -0.236 4.242 4.480 -0.003 0.000 0.263 343 M C 2.308 178.605 176.300 -0.004 0.000 1.063 343 M CA 1.740 57.046 55.300 0.010 0.000 1.110 343 M CB -0.245 32.361 32.600 0.010 0.000 1.374 343 M HN 0.280 nan 8.290 nan 0.000 0.411 344 Q N -0.201 119.583 119.800 -0.027 0.000 2.084 344 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 344 Q C 2.226 178.220 176.000 -0.009 0.000 0.978 344 Q CA 1.628 57.386 55.803 -0.074 0.000 0.844 344 Q CB -0.292 28.299 28.738 -0.245 0.000 0.898 344 Q HN 0.578 nan 8.270 nan 0.000 0.426 345 A N 1.057 123.848 122.820 -0.048 0.000 1.877 345 A HA -0.173 4.146 4.320 -0.003 0.000 0.216 345 A C 2.062 179.595 177.584 -0.085 0.000 1.186 345 A CA 1.178 53.075 52.037 -0.233 0.000 0.620 345 A CB -0.659 17.766 19.000 -0.958 0.000 0.822 345 A HN 0.298 nan 8.150 nan 0.000 0.443 346 I N -0.423 120.124 120.570 -0.038 0.000 2.286 346 I HA -0.232 3.936 4.170 -0.003 0.000 0.248 346 I C 2.856 179.034 176.117 0.103 0.000 1.115 346 I CA 1.556 62.913 61.300 0.096 0.000 1.392 346 I CB -0.228 37.833 38.000 0.101 0.000 1.065 346 I HN 0.451 nan 8.210 nan 0.000 0.418 347 S N 1.027 116.757 115.700 0.050 0.000 2.355 347 S HA -0.172 4.296 4.470 -0.003 0.000 0.222 347 S C 2.045 176.656 174.600 0.019 0.000 1.031 347 S CA 1.142 59.359 58.200 0.028 0.000 0.993 347 S CB -0.330 62.865 63.200 -0.008 0.000 0.859 347 S HN 0.328 nan 8.310 nan 0.000 0.453 348 L N 0.745 121.967 121.223 -0.002 0.000 2.017 348 L HA 0.202 4.540 4.340 -0.003 0.000 0.208 348 L C 0.672 177.463 176.870 -0.132 0.000 1.073 348 L CA 1.761 56.535 54.840 -0.111 0.000 0.745 348 L CB -0.873 41.064 42.059 -0.204 0.000 0.894 348 L HN 0.381 nan 8.230 nan 0.000 0.432 349 F N 0.106 120.091 119.950 0.059 0.000 2.733 349 F HA 0.262 4.788 4.527 -0.002 0.000 0.344 349 F C 0.978 176.825 175.800 0.078 0.000 1.179 349 F CA -0.163 57.907 58.000 0.117 0.000 1.316 349 F CB -0.532 38.585 39.000 0.196 0.000 1.577 349 F HN -0.058 nan 8.300 nan 0.000 0.591 350 S N 3.287 119.074 115.700 0.146 0.000 2.416 350 S HA 0.199 4.667 4.470 -0.003 0.000 0.287 350 S C -0.973 173.676 174.600 0.082 0.000 1.139 350 S CA -1.557 56.705 58.200 0.103 0.000 1.058 350 S CB 0.684 63.923 63.200 0.066 0.000 0.967 350 S HN 0.154 nan 8.310 nan 0.000 0.495 351 P HA -0.066 nan 4.420 nan 0.000 0.223 351 P C 0.300 177.696 177.300 0.160 0.000 1.151 351 P CA 0.857 63.959 63.100 0.003 0.000 0.787 351 P CB -0.051 31.467 31.700 -0.304 0.000 0.788 352 D N -0.905 119.583 120.400 0.145 0.000 2.434 352 D HA 0.027 4.666 4.640 -0.003 0.000 0.232 352 D C 0.318 176.668 176.300 0.084 0.000 1.166 352 D CA -0.239 53.852 54.000 0.151 0.000 0.830 352 D CB -0.179 40.699 40.800 0.130 0.000 0.960 352 D HN -0.013 nan 8.370 nan 0.000 0.497 353 R N 2.143 122.684 120.500 0.069 0.000 2.390 353 R HA 0.271 4.610 4.340 -0.003 0.000 0.291 353 R C -2.232 174.084 176.300 0.027 0.000 1.070 353 R CA -1.911 54.209 56.100 0.033 0.000 1.014 353 R CB 0.060 30.370 30.300 0.016 0.000 1.007 353 R HN 0.153 nan 8.270 nan 0.000 0.466 354 P HA 0.031 nan 4.420 nan 0.000 0.265 354 P C 0.495 177.791 177.300 -0.008 0.000 1.222 354 P CA 0.502 63.602 63.100 0.000 0.000 0.767 354 P CB 0.623 32.318 31.700 -0.008 0.000 0.801 355 G N 2.006 110.804 108.800 -0.003 0.000 2.284 355 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.201 355 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.201 355 G C -0.041 174.858 174.900 -0.002 0.000 0.998 355 G CA -0.225 44.869 45.100 -0.010 0.000 0.651 355 G HN 0.497 nan 8.290 nan 0.000 0.489 356 V N 2.101 122.026 119.914 0.017 0.000 2.740 356 V HA 0.364 4.483 4.120 -0.003 0.000 0.303 356 V C 1.745 177.863 176.094 0.041 0.000 1.054 356 V CA 0.785 63.104 62.300 0.032 0.000 1.106 356 V CB 1.428 33.292 31.823 0.069 0.000 0.957 356 V HN 0.299 nan 8.190 nan 0.000 0.486 357 L N 1.959 123.201 121.223 0.031 0.000 2.467 357 L HA 0.162 4.500 4.340 -0.003 0.000 0.213 357 L C 1.269 178.173 176.870 0.057 0.000 1.053 357 L CA 0.205 55.063 54.840 0.031 0.000 0.847 357 L CB -0.077 41.986 42.059 0.007 0.000 1.075 357 L HN 0.547 nan 8.230 nan 0.000 0.479 358 Q N 0.235 120.065 119.800 0.051 0.000 2.938 358 Q HA -0.024 4.315 4.340 -0.003 0.000 0.343 358 Q C 0.739 176.792 176.000 0.088 0.000 1.185 358 Q CA 0.178 56.016 55.803 0.058 0.000 0.939 358 Q CB -0.183 28.573 28.738 0.031 0.000 1.480 358 Q HN 0.380 nan 8.270 nan 0.000 0.442 359 H N 1.254 120.339 119.070 0.025 0.000 2.321 359 H HA -0.239 4.315 4.556 -0.003 0.000 0.295 359 H C 2.078 177.431 175.328 0.042 0.000 1.102 359 H CA 2.641 58.710 56.048 0.035 0.000 1.266 359 H CB 0.461 30.238 29.762 0.024 0.000 1.363 359 H HN 0.221 nan 8.280 nan 0.000 0.492 360 R N 0.022 120.574 120.500 0.087 0.000 2.097 360 R HA -0.128 4.211 4.340 -0.003 0.000 0.236 360 R C 2.401 178.690 176.300 -0.018 0.000 1.135 360 R CA 2.061 58.178 56.100 0.028 0.000 0.934 360 R CB -0.903 29.434 30.300 0.061 0.000 0.846 360 R HN 0.305 nan 8.270 nan 0.000 0.431 361 V N -0.258 119.662 119.914 0.011 0.000 2.343 361 V HA -0.225 3.893 4.120 -0.003 0.000 0.247 361 V C 2.351 178.464 176.094 0.032 0.000 1.051 361 V CA 1.848 64.159 62.300 0.019 0.000 1.036 361 V CB -0.454 31.392 31.823 0.039 0.000 0.654 361 V HN 0.221 nan 8.190 nan 0.000 0.451 362 V N 0.609 120.552 119.914 0.048 0.000 2.295 362 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 362 V C 2.361 178.482 176.094 0.046 0.000 1.049 362 V CA 2.417 64.792 62.300 0.125 0.000 1.024 362 V CB -0.739 31.153 31.823 0.115 0.000 0.648 362 V HN 0.664 nan 8.190 nan 0.000 0.447 363 D N -0.302 120.036 120.400 -0.104 0.000 2.123 363 D HA -0.239 4.399 4.640 -0.003 0.000 0.196 363 D C 2.225 178.494 176.300 -0.052 0.000 0.992 363 D CA 1.707 55.633 54.000 -0.123 0.000 0.833 363 D CB -0.109 40.534 40.800 -0.261 0.000 0.954 363 D HN 0.510 nan 8.370 nan 0.000 0.455 364 Q N -0.613 119.153 119.800 -0.056 0.000 2.124 364 Q HA -0.081 4.257 4.340 -0.003 0.000 0.202 364 Q C 2.460 178.391 176.000 -0.116 0.000 0.977 364 Q CA 0.904 56.668 55.803 -0.065 0.000 0.850 364 Q CB -0.028 28.678 28.738 -0.054 0.000 0.901 364 Q HN 0.402 nan 8.270 nan 0.000 0.429 365 L N 0.216 121.366 121.223 -0.122 0.000 2.027 365 L HA -0.218 4.120 4.340 -0.003 0.000 0.206 365 L C 2.665 179.404 176.870 -0.219 0.000 1.074 365 L CA 1.224 55.881 54.840 -0.305 0.000 0.745 365 L CB -0.478 41.384 42.059 -0.329 0.000 0.898 365 L HN 0.328 nan 8.230 nan 0.000 0.433 366 Q N 0.412 120.239 119.800 0.045 0.000 2.061 366 Q HA -0.310 4.029 4.340 -0.003 0.000 0.204 366 Q C 2.147 178.210 176.000 0.105 0.000 0.984 366 Q CA 2.183 58.100 55.803 0.191 0.000 0.846 366 Q CB -0.073 28.772 28.738 0.177 0.000 0.902 366 Q HN 0.461 nan 8.270 nan 0.000 0.421 367 E N -0.632 119.580 120.200 0.020 0.000 2.085 367 E HA -0.256 4.093 4.350 -0.003 0.000 0.194 367 E C 2.122 178.691 176.600 -0.051 0.000 0.994 367 E CA 1.199 57.605 56.400 0.009 0.000 0.801 367 E CB 0.126 29.818 29.700 -0.013 0.000 0.743 367 E HN 0.370 nan 8.360 nan 0.000 0.453 368 Q N -0.222 119.469 119.800 -0.181 0.000 2.061 368 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 368 Q C 2.114 177.952 176.000 -0.271 0.000 0.984 368 Q CA 1.475 57.098 55.803 -0.300 0.000 0.846 368 Q CB -0.542 27.880 28.738 -0.526 0.000 0.902 368 Q HN 0.425 nan 8.270 nan 0.000 0.421 369 F N 0.563 120.414 119.950 -0.166 0.000 2.134 369 F HA -0.203 4.322 4.527 -0.003 0.000 0.299 369 F C 2.451 178.243 175.800 -0.014 0.000 1.097 369 F CA 0.773 58.702 58.000 -0.118 0.000 1.264 369 F CB -0.318 38.608 39.000 -0.123 0.000 1.001 369 F HN 0.088 nan 8.300 nan 0.000 0.479 370 A N 0.529 123.481 122.820 0.219 0.000 1.902 370 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 370 A C 2.132 179.759 177.584 0.071 0.000 1.181 370 A CA 1.566 53.761 52.037 0.263 0.000 0.623 370 A CB -1.071 18.114 19.000 0.309 0.000 0.818 370 A HN 0.403 nan 8.150 nan 0.000 0.443 371 I N -0.459 120.096 120.570 -0.024 0.000 2.286 371 I HA -0.212 3.956 4.170 -0.003 0.000 0.248 371 I C 2.510 178.564 176.117 -0.105 0.000 1.115 371 I CA 1.613 62.837 61.300 -0.127 0.000 1.392 371 I CB -0.599 37.342 38.000 -0.098 0.000 1.065 371 I HN 0.243 nan 8.210 nan 0.000 0.418 372 T N 1.274 115.809 114.554 -0.032 0.000 2.708 372 T HA -0.171 4.177 4.350 -0.003 0.000 0.266 372 T C 1.869 176.608 174.700 0.065 0.000 1.037 372 T CA 1.363 63.474 62.100 0.019 0.000 1.146 372 T CB -0.310 68.587 68.868 0.048 0.000 0.865 372 T HN 0.204 nan 8.240 nan 0.000 0.435 373 L N 1.561 122.836 121.223 0.086 0.000 2.017 373 L HA 0.018 4.356 4.340 -0.003 0.000 0.208 373 L C 2.318 179.236 176.870 0.079 0.000 1.073 373 L CA 1.925 56.847 54.840 0.137 0.000 0.745 373 L CB -0.620 41.586 42.059 0.245 0.000 0.894 373 L HN 0.089 nan 8.230 nan 0.000 0.432 374 K N -0.971 119.280 120.400 -0.248 0.000 2.032 374 K HA -0.161 4.157 4.320 -0.003 0.000 0.209 374 K C 2.022 178.512 176.600 -0.183 0.000 1.048 374 K CA 1.780 57.739 56.287 -0.548 0.000 0.927 374 K CB -0.140 31.675 32.500 -1.141 0.000 0.712 374 K HN 0.438 nan 8.250 nan 0.000 0.441 375 S N 0.050 115.681 115.700 -0.115 0.000 2.356 375 S HA -0.171 4.297 4.470 -0.003 0.000 0.223 375 S C 1.624 176.237 174.600 0.022 0.000 1.032 375 S CA 1.265 59.439 58.200 -0.043 0.000 1.005 375 S CB -0.539 62.645 63.200 -0.028 0.000 0.867 375 S HN 0.452 nan 8.310 nan 0.000 0.449 376 Y N 2.162 122.443 120.300 -0.032 0.000 2.165 376 Y HA -0.166 4.383 4.550 -0.002 0.000 0.286 376 Y C 1.887 177.782 175.900 -0.009 0.000 1.155 376 Y CA 1.344 59.445 58.100 0.000 0.000 1.164 376 Y CB -0.397 38.080 38.460 0.029 0.000 0.978 376 Y HN 0.183 nan 8.280 nan 0.000 0.513 377 I N 0.044 120.704 120.570 0.150 0.000 2.252 377 I HA -0.271 3.898 4.170 -0.003 0.000 0.245 377 I C 2.234 178.324 176.117 -0.045 0.000 1.102 377 I CA 1.673 63.003 61.300 0.050 0.000 1.385 377 I CB -0.413 37.664 38.000 0.129 0.000 1.064 377 I HN 0.288 nan 8.210 nan 0.000 0.414 378 E N 0.017 120.196 120.200 -0.035 0.000 2.110 378 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 378 E C 2.294 178.850 176.600 -0.073 0.000 0.988 378 E CA 1.544 57.918 56.400 -0.044 0.000 0.804 378 E CB -0.090 29.584 29.700 -0.043 0.000 0.745 378 E HN 0.543 nan 8.360 nan 0.000 0.458 379 C N 0.757 119.988 119.300 -0.114 0.000 2.485 379 C HA 0.051 4.509 4.460 -0.003 0.000 0.278 379 C C 1.978 176.858 174.990 -0.182 0.000 1.356 379 C CA 0.109 59.046 59.018 -0.134 0.000 1.747 379 C CB -0.642 27.016 27.740 -0.137 0.000 2.001 379 C HN 0.422 nan 8.230 nan 0.000 0.501 380 N N 0.953 119.477 118.700 -0.295 0.000 2.299 380 N HA 0.042 4.780 4.740 -0.003 0.000 0.187 380 N C 0.235 175.645 175.510 -0.167 0.000 1.099 380 N CA 0.371 53.252 53.050 -0.282 0.000 0.867 380 N CB 0.218 38.383 38.487 -0.537 0.000 0.974 380 N HN 0.702 nan 8.380 nan 0.000 0.477 381 R N 0.172 120.583 120.500 -0.149 0.000 2.928 381 R HA 0.258 4.596 4.340 -0.003 0.000 0.248 381 R C -2.686 173.620 176.300 0.010 0.000 1.796 381 R CA -0.864 55.166 56.100 -0.117 0.000 1.477 381 R CB 0.715 30.766 30.300 -0.416 0.000 1.484 381 R HN -0.161 nan 8.270 nan 0.000 0.623 382 P HA -0.090 nan 4.420 nan 0.000 0.229 382 P C -0.408 176.923 177.300 0.052 0.000 1.160 382 P CA 0.448 63.562 63.100 0.024 0.000 0.777 382 P CB 0.459 32.158 31.700 -0.001 0.000 0.814 383 Q N 1.330 121.197 119.800 0.112 0.000 2.308 383 Q HA -0.030 4.308 4.340 -0.003 0.000 0.313 383 Q C -1.534 174.474 176.000 0.014 0.000 1.075 383 Q CA -0.328 55.525 55.803 0.083 0.000 0.995 383 Q CB -0.864 27.961 28.738 0.145 0.000 1.107 383 Q HN 0.174 nan 8.270 nan 0.000 0.380 384 P HA -0.258 nan 4.420 nan 0.000 0.219 384 P C 0.451 177.659 177.300 -0.154 0.000 1.144 384 P CA 1.652 64.693 63.100 -0.098 0.000 0.806 384 P CB 0.187 31.834 31.700 -0.089 0.000 0.771 385 A N -1.244 121.448 122.820 -0.212 0.000 2.070 385 A HA -0.182 4.136 4.320 -0.003 0.000 0.220 385 A C 1.187 178.496 177.584 -0.459 0.000 1.159 385 A CA 1.405 53.230 52.037 -0.352 0.000 0.656 385 A CB -1.352 17.373 19.000 -0.459 0.000 0.800 385 A HN 0.351 nan 8.150 nan 0.000 0.453 386 H N -2.240 116.810 119.070 -0.034 0.000 2.528 386 H HA 0.255 4.810 4.556 -0.003 0.000 0.282 386 H C 1.605 176.916 175.328 -0.028 0.000 1.097 386 H CA 0.060 56.101 56.048 -0.013 0.000 1.121 386 H CB 0.218 29.978 29.762 -0.003 0.000 1.590 386 H HN 0.477 nan 8.280 nan 0.000 0.553 387 R N 0.605 121.062 120.500 -0.071 0.000 2.103 387 R HA -0.136 4.202 4.340 -0.003 0.000 0.242 387 R C 0.243 176.440 176.300 -0.171 0.000 1.142 387 R CA 1.659 57.621 56.100 -0.231 0.000 0.960 387 R CB -0.092 29.896 30.300 -0.520 0.000 0.858 387 R HN 0.352 nan 8.270 nan 0.000 0.439 388 F N -0.242 119.754 119.950 0.077 0.000 2.708 388 F HA 0.117 4.642 4.527 -0.003 0.000 0.300 388 F C 1.204 177.057 175.800 0.088 0.000 1.118 388 F CA -0.952 57.098 58.000 0.084 0.000 1.307 388 F CB 0.601 39.629 39.000 0.047 0.000 0.986 388 F HN 0.070 nan 8.300 nan 0.000 0.522 389 L N 0.398 121.778 121.223 0.263 0.000 2.012 389 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 389 L C 2.237 179.213 176.870 0.177 0.000 1.073 389 L CA 2.021 56.978 54.840 0.196 0.000 0.748 389 L CB -0.880 41.298 42.059 0.198 0.000 0.891 389 L HN 0.266 nan 8.230 nan 0.000 0.431 390 F N -0.266 119.749 119.950 0.108 0.000 2.095 390 F HA -0.242 4.284 4.527 -0.003 0.000 0.298 390 F C 2.063 177.908 175.800 0.074 0.000 1.104 390 F CA 1.947 59.996 58.000 0.082 0.000 1.232 390 F CB -0.493 38.562 39.000 0.090 0.000 0.987 390 F HN 0.076 nan 8.300 nan 0.000 0.475 391 L N 0.143 121.311 121.223 -0.091 0.000 2.131 391 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 391 L C 2.465 179.220 176.870 -0.191 0.000 1.092 391 L CA 1.454 56.157 54.840 -0.228 0.000 0.759 391 L CB -0.660 41.362 42.059 -0.063 0.000 0.903 391 L HN 0.122 nan 8.230 nan 0.000 0.435 392 K N 0.186 120.541 120.400 -0.076 0.000 2.057 392 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 392 K C 2.071 178.610 176.600 -0.102 0.000 1.050 392 K CA 1.236 57.487 56.287 -0.059 0.000 0.935 392 K CB -0.157 32.344 32.500 0.002 0.000 0.715 392 K HN 0.254 nan 8.250 nan 0.000 0.439 393 I N 0.951 121.441 120.570 -0.133 0.000 2.179 393 I HA -0.283 3.886 4.170 -0.003 0.000 0.242 393 I C 2.377 178.394 176.117 -0.166 0.000 1.088 393 I CA 1.007 62.224 61.300 -0.138 0.000 1.357 393 I CB -0.235 37.694 38.000 -0.119 0.000 1.051 393 I HN 0.177 nan 8.210 nan 0.000 0.409 394 M N 0.393 119.799 119.600 -0.323 0.000 2.213 394 M HA -0.160 4.318 4.480 -0.003 0.000 0.263 394 M C 2.537 178.755 176.300 -0.137 0.000 1.062 394 M CA 1.813 56.944 55.300 -0.281 0.000 1.105 394 M CB -1.426 30.888 32.600 -0.477 0.000 1.385 394 M HN 0.304 nan 8.290 nan 0.000 0.417 395 A N -0.210 122.536 122.820 -0.123 0.000 1.930 395 A HA -0.098 4.220 4.320 -0.003 0.000 0.217 395 A C 2.253 179.843 177.584 0.009 0.000 1.175 395 A CA 1.225 53.229 52.037 -0.054 0.000 0.627 395 A CB -0.455 18.511 19.000 -0.057 0.000 0.815 395 A HN 0.445 nan 8.150 nan 0.000 0.443 396 M N -0.648 118.965 119.600 0.020 0.000 2.175 396 M HA -0.059 4.419 4.480 -0.003 0.000 0.264 396 M C 2.065 178.509 176.300 0.239 0.000 1.063 396 M CA 1.156 56.542 55.300 0.143 0.000 1.119 396 M CB -0.549 32.075 32.600 0.040 0.000 1.377 396 M HN 0.380 nan 8.290 nan 0.000 0.415 397 L N -0.607 120.685 121.223 0.115 0.000 2.093 397 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 397 L C 2.457 179.356 176.870 0.049 0.000 1.085 397 L CA 1.216 56.105 54.840 0.083 0.000 0.755 397 L CB -0.874 41.206 42.059 0.034 0.000 0.904 397 L HN 0.300 nan 8.230 nan 0.000 0.435 398 T N -0.990 113.586 114.554 0.036 0.000 2.777 398 T HA -0.217 4.132 4.350 -0.003 0.000 0.266 398 T C 1.714 176.434 174.700 0.033 0.000 1.040 398 T CA 1.590 63.705 62.100 0.026 0.000 1.141 398 T CB -0.057 68.819 68.868 0.013 0.000 0.868 398 T HN 0.345 nan 8.240 nan 0.000 0.444 399 E N 1.120 121.357 120.200 0.062 0.000 2.051 399 E HA -0.118 4.231 4.350 -0.003 0.000 0.192 399 E C 2.066 178.675 176.600 0.015 0.000 0.991 399 E CA 0.892 57.334 56.400 0.071 0.000 0.799 399 E CB -0.613 29.175 29.700 0.148 0.000 0.748 399 E HN 0.275 nan 8.360 nan 0.000 0.449 400 L N 1.259 122.464 121.223 -0.031 0.000 2.081 400 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 400 L C 2.505 179.322 176.870 -0.090 0.000 1.080 400 L CA 2.230 56.931 54.840 -0.233 0.000 0.754 400 L CB -0.604 41.247 42.059 -0.346 0.000 0.893 400 L HN 0.182 nan 8.230 nan 0.000 0.433 401 R N -1.397 119.085 120.500 -0.030 0.000 2.096 401 R HA -0.154 4.184 4.340 -0.003 0.000 0.235 401 R C 2.504 178.796 176.300 -0.015 0.000 1.127 401 R CA 1.457 57.553 56.100 -0.007 0.000 0.968 401 R CB -0.334 29.971 30.300 0.007 0.000 0.861 401 R HN 0.513 nan 8.270 nan 0.000 0.440 402 S N 0.007 115.700 115.700 -0.012 0.000 2.387 402 S HA -0.030 4.439 4.470 -0.003 0.000 0.226 402 S C 1.919 176.505 174.600 -0.024 0.000 1.026 402 S CA 0.912 59.107 58.200 -0.009 0.000 0.972 402 S CB -0.138 63.067 63.200 0.008 0.000 0.814 402 S HN 0.385 nan 8.310 nan 0.000 0.477 403 I N 2.153 122.702 120.570 -0.035 0.000 2.286 403 I HA -0.164 4.005 4.170 -0.003 0.000 0.248 403 I C 2.618 178.633 176.117 -0.169 0.000 1.115 403 I CA 1.329 62.599 61.300 -0.051 0.000 1.392 403 I CB -0.616 37.328 38.000 -0.093 0.000 1.065 403 I HN 0.395 nan 8.210 nan 0.000 0.418 404 N N 1.753 120.348 118.700 -0.175 0.000 2.069 404 N HA -0.189 4.550 4.740 -0.003 0.000 0.191 404 N C 1.847 177.178 175.510 -0.299 0.000 1.031 404 N CA 2.164 54.995 53.050 -0.365 0.000 0.852 404 N CB -0.205 38.278 38.487 -0.007 0.000 1.018 404 N HN 0.319 nan 8.380 nan 0.000 0.423 405 A N 0.409 123.150 122.820 -0.131 0.000 1.908 405 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 405 A C 2.183 179.708 177.584 -0.098 0.000 1.181 405 A CA 1.515 53.500 52.037 -0.087 0.000 0.627 405 A CB -0.788 18.186 19.000 -0.043 0.000 0.818 405 A HN 0.455 nan 8.150 nan 0.000 0.445 406 Q N -0.532 119.222 119.800 -0.077 0.000 2.079 406 Q HA -0.180 4.159 4.340 -0.003 0.000 0.200 406 Q C 1.900 177.842 176.000 -0.096 0.000 0.974 406 Q CA 1.773 57.546 55.803 -0.050 0.000 0.840 406 Q CB -0.425 28.323 28.738 0.017 0.000 0.898 406 Q HN 0.874 nan 8.270 nan 0.000 0.430 407 H N -0.939 117.930 119.070 -0.335 0.000 2.428 407 H HA -0.029 4.525 4.556 -0.003 0.000 0.296 407 H C 1.882 176.968 175.328 -0.402 0.000 1.062 407 H CA 1.466 57.276 56.048 -0.396 0.000 1.350 407 H CB 0.410 29.781 29.762 -0.653 0.000 1.403 407 H HN 0.269 nan 8.280 nan 0.000 0.533 408 T N 1.011 115.378 114.554 -0.311 0.000 2.746 408 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 408 T C 2.004 176.599 174.700 -0.174 0.000 1.039 408 T CA 1.187 63.121 62.100 -0.276 0.000 1.142 408 T CB -0.134 68.660 68.868 -0.123 0.000 0.866 408 T HN 0.463 nan 8.240 nan 0.000 0.444 409 Q N 0.433 120.154 119.800 -0.132 0.000 2.124 409 Q HA -0.038 4.301 4.340 -0.003 0.000 0.202 409 Q C 2.640 178.573 176.000 -0.112 0.000 0.977 409 Q CA 1.076 56.821 55.803 -0.098 0.000 0.850 409 Q CB -0.150 28.541 28.738 -0.077 0.000 0.901 409 Q HN 0.458 nan 8.270 nan 0.000 0.429 410 R N 0.307 120.717 120.500 -0.150 0.000 2.083 410 R HA -0.173 4.165 4.340 -0.003 0.000 0.237 410 R C 2.373 178.606 176.300 -0.112 0.000 1.137 410 R CA 1.266 57.276 56.100 -0.151 0.000 0.951 410 R CB -0.559 29.598 30.300 -0.238 0.000 0.851 410 R HN 0.193 nan 8.270 nan 0.000 0.434 411 L N 1.375 122.517 121.223 -0.134 0.000 1.989 411 L HA -0.186 4.152 4.340 -0.003 0.000 0.211 411 L C 2.063 178.895 176.870 -0.063 0.000 1.071 411 L CA 1.723 56.508 54.840 -0.092 0.000 0.749 411 L CB -0.459 41.452 42.059 -0.248 0.000 0.890 411 L HN 0.149 nan 8.230 nan 0.000 0.431 412 L N -0.925 120.246 121.223 -0.086 0.000 2.042 412 L HA -0.226 4.113 4.340 -0.003 0.000 0.210 412 L C 2.823 179.659 176.870 -0.057 0.000 1.076 412 L CA 1.449 56.251 54.840 -0.063 0.000 0.749 412 L CB -0.623 41.405 42.059 -0.052 0.000 0.893 412 L HN 0.297 nan 8.230 nan 0.000 0.432 413 R N 0.111 120.573 120.500 -0.064 0.000 2.073 413 R HA -0.137 4.202 4.340 -0.003 0.000 0.234 413 R C 2.277 178.520 176.300 -0.095 0.000 1.134 413 R CA 1.424 57.480 56.100 -0.072 0.000 0.952 413 R CB -0.383 29.873 30.300 -0.072 0.000 0.850 413 R HN 0.342 nan 8.270 nan 0.000 0.433 414 I N 0.532 121.056 120.570 -0.077 0.000 2.142 414 I HA -0.296 3.872 4.170 -0.003 0.000 0.240 414 I C 2.671 178.736 176.117 -0.088 0.000 1.078 414 I CA 1.206 62.434 61.300 -0.122 0.000 1.343 414 I CB -0.350 37.617 38.000 -0.055 0.000 1.046 414 I HN 0.117 nan 8.210 nan 0.000 0.405 415 Q N 1.308 121.121 119.800 0.021 0.000 2.133 415 Q HA -0.312 4.027 4.340 -0.003 0.000 0.208 415 Q C 1.704 177.671 176.000 -0.055 0.000 0.991 415 Q CA 2.329 58.129 55.803 -0.006 0.000 0.867 415 Q CB -0.394 28.301 28.738 -0.071 0.000 0.911 415 Q HN 0.447 nan 8.270 nan 0.000 0.417 416 D N -0.619 119.742 120.400 -0.065 0.000 2.149 416 D HA -0.157 4.482 4.640 -0.003 0.000 0.198 416 D C 1.677 177.941 176.300 -0.060 0.000 0.990 416 D CA 1.776 55.742 54.000 -0.057 0.000 0.839 416 D CB -0.111 40.658 40.800 -0.052 0.000 0.948 416 D HN 0.625 nan 8.370 nan 0.000 0.460 417 I N -4.324 116.176 120.570 -0.117 0.000 3.941 417 I HA 0.210 4.378 4.170 -0.003 0.000 0.321 417 I C 0.386 176.461 176.117 -0.069 0.000 1.284 417 I CA 0.208 61.439 61.300 -0.115 0.000 1.226 417 I CB 0.330 38.120 38.000 -0.351 0.000 1.045 417 I HN -0.055 nan 8.210 nan 0.000 0.420 418 H N 3.843 122.746 119.070 -0.279 0.000 2.661 418 H HA 0.336 4.891 4.556 -0.002 0.000 0.243 418 H C -2.950 172.294 175.328 -0.140 0.000 1.410 418 H CA -1.440 54.423 56.048 -0.309 0.000 1.509 418 H CB 1.366 30.606 29.762 -0.870 0.000 1.761 418 H HN 0.025 nan 8.280 nan 0.000 0.576 419 P HA -0.043 nan 4.420 nan 0.000 0.261 419 P C 0.036 177.293 177.300 -0.071 0.000 1.183 419 P CA 0.338 63.373 63.100 -0.109 0.000 0.761 419 P CB 0.058 31.691 31.700 -0.112 0.000 0.785 420 F N 0.482 120.327 119.950 -0.175 0.000 3.064 420 F HA 0.476 5.002 4.527 -0.002 0.000 0.384 420 F C 0.289 176.069 175.800 -0.032 0.000 1.083 420 F CA -0.573 57.361 58.000 -0.111 0.000 1.037 420 F CB -0.431 38.529 39.000 -0.067 0.000 1.322 420 F HN 0.273 nan 8.300 nan 0.000 0.535 421 A N 2.734 125.059 122.820 -0.824 0.000 2.498 421 A HA 0.449 4.767 4.320 -0.003 0.000 0.239 421 A C 0.838 178.296 177.584 -0.210 0.000 1.068 421 A CA 0.584 52.263 52.037 -0.596 0.000 0.766 421 A CB -0.293 18.444 19.000 -0.439 0.000 1.003 421 A HN 0.543 nan 8.150 nan 0.000 0.497 422 T N 0.609 115.109 114.554 -0.090 0.000 2.788 422 T HA 0.362 4.710 4.350 -0.003 0.000 0.287 422 T C -1.888 172.811 174.700 -0.002 0.000 1.007 422 T CA -1.056 61.043 62.100 -0.001 0.000 1.005 422 T CB 0.381 69.289 68.868 0.067 0.000 1.012 422 T HN 0.338 nan 8.240 nan 0.000 0.530 423 P HA -0.055 nan 4.420 nan 0.000 0.215 423 P C 1.646 178.947 177.300 0.001 0.000 1.153 423 P CA 0.352 63.452 63.100 0.000 0.000 0.853 423 P CB -0.052 31.653 31.700 0.007 0.000 0.788 424 L N -1.622 119.618 121.223 0.028 0.000 2.093 424 L HA -0.065 4.273 4.340 -0.003 0.000 0.208 424 L C 2.204 179.073 176.870 -0.002 0.000 1.085 424 L CA 1.848 56.698 54.840 0.017 0.000 0.755 424 L CB -1.084 41.014 42.059 0.066 0.000 0.904 424 L HN -0.093 nan 8.230 nan 0.000 0.435 425 M N -1.343 118.307 119.600 0.084 0.000 2.175 425 M HA -0.222 4.256 4.480 -0.003 0.000 0.264 425 M C 2.225 178.577 176.300 0.087 0.000 1.063 425 M CA 1.643 57.043 55.300 0.166 0.000 1.119 425 M CB -0.315 32.424 32.600 0.231 0.000 1.377 425 M HN 0.336 nan 8.290 nan 0.000 0.415 426 Q N 0.068 119.873 119.800 0.008 0.000 2.096 426 Q HA -0.207 4.132 4.340 -0.003 0.000 0.204 426 Q C 1.851 177.819 176.000 -0.053 0.000 0.982 426 Q CA 1.457 57.248 55.803 -0.020 0.000 0.850 426 Q CB -0.208 28.505 28.738 -0.041 0.000 0.901 426 Q HN 0.605 nan 8.270 nan 0.000 0.422 427 E N 0.509 120.656 120.200 -0.088 0.000 2.072 427 E HA -0.128 4.220 4.350 -0.003 0.000 0.190 427 E C 2.112 178.574 176.600 -0.229 0.000 0.982 427 E CA 0.691 57.014 56.400 -0.127 0.000 0.803 427 E CB -0.024 29.609 29.700 -0.112 0.000 0.755 427 E HN 0.309 nan 8.360 nan 0.000 0.453 428 L N -0.318 120.678 121.223 -0.379 0.000 2.083 428 L HA -0.132 4.207 4.340 -0.003 0.000 0.209 428 L C 1.522 177.859 176.870 -0.888 0.000 1.083 428 L CA 1.104 55.499 54.840 -0.741 0.000 0.752 428 L CB -0.114 41.237 42.059 -1.179 0.000 0.899 428 L HN 0.098 nan 8.230 nan 0.000 0.433 429 F N -0.605 119.255 119.950 -0.150 0.000 2.647 429 F HA 0.346 4.871 4.527 -0.002 0.000 0.300 429 F C 1.419 177.159 175.800 -0.100 0.000 1.106 429 F CA 0.020 57.945 58.000 -0.125 0.000 1.313 429 F CB 0.123 39.052 39.000 -0.119 0.000 1.007 429 F HN 0.059 nan 8.300 nan 0.000 0.536 430 G N 2.020 110.805 108.800 -0.025 0.000 2.314 430 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.292 430 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.292 430 G C -0.191 174.704 174.900 -0.009 0.000 1.059 430 G CA -0.209 44.877 45.100 -0.023 0.000 0.982 430 G HN 0.402 nan 8.290 nan 0.000 0.505 431 I N 0.180 120.743 120.570 -0.011 0.000 2.354 431 I HA 0.288 4.456 4.170 -0.003 0.000 0.292 431 I C 1.650 177.747 176.117 -0.033 0.000 0.989 431 I CA -0.626 60.660 61.300 -0.023 0.000 1.188 431 I CB 1.582 39.562 38.000 -0.034 0.000 1.342 431 I HN 0.101 nan 8.210 nan 0.000 0.457 432 T N 4.012 118.547 114.554 -0.032 0.000 2.809 432 T HA 0.054 4.402 4.350 -0.003 0.000 0.260 432 T C 1.136 175.816 174.700 -0.033 0.000 1.039 432 T CA 1.032 63.114 62.100 -0.030 0.000 1.141 432 T CB -0.195 68.658 68.868 -0.025 0.000 0.869 432 T HN 0.968 nan 8.240 nan 0.000 0.437 433 G N 0.000 108.778 108.800 -0.037 0.000 5.446 433 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 433 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 433 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 433 G HN 0.000 nan 8.290 nan 0.000 0.925