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_B DATA FIRST_RESID 142 DATA SEQUENCE GLTEEQRMMI RELMDAQMKT FDTTFSHFKN FRLPGVXXXX XXXXXXXXXX DATA SEQUENCE XREEAAKWSQ 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 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 3.961 3.960 0.001 0.000 0.244 142 G C 0.000 174.892 174.900 -0.014 0.000 0.946 142 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 143 L N 1.670 122.893 121.223 0.000 0.000 2.379 143 L HA 0.675 5.016 4.340 0.001 0.000 0.269 143 L C 1.561 178.439 176.870 0.014 0.000 1.084 143 L CA -0.543 54.306 54.840 0.015 0.000 0.802 143 L CB 1.440 43.528 42.059 0.048 0.000 1.175 143 L HN 0.794 nan 8.230 nan 0.000 0.448 144 T N -2.309 112.251 114.554 0.009 0.000 2.856 144 T HA 0.067 4.418 4.350 0.001 0.000 0.306 144 T C 0.990 175.700 174.700 0.017 0.000 1.062 144 T CA -0.226 61.878 62.100 0.006 0.000 1.083 144 T CB 0.706 69.572 68.868 -0.004 0.000 0.984 144 T HN 0.655 nan 8.240 nan 0.000 0.542 145 E N 0.346 120.554 120.200 0.014 0.000 2.110 145 E HA -0.155 4.196 4.350 0.001 0.000 0.193 145 E C 2.003 178.619 176.600 0.026 0.000 0.988 145 E CA 1.757 58.170 56.400 0.021 0.000 0.804 145 E CB -0.315 29.394 29.700 0.016 0.000 0.745 145 E HN 0.903 nan 8.360 nan 0.000 0.458 146 E N -0.405 119.805 120.200 0.017 0.000 2.150 146 E HA -0.208 4.142 4.350 0.001 0.000 0.193 146 E C 1.978 178.592 176.600 0.023 0.000 0.985 146 E CA 0.987 57.398 56.400 0.018 0.000 0.814 146 E CB 0.033 29.732 29.700 -0.002 0.000 0.752 146 E HN 0.394 nan 8.360 nan 0.000 0.466 147 Q N -0.105 119.707 119.800 0.020 0.000 2.049 147 Q HA -0.086 4.254 4.340 0.001 0.000 0.198 147 Q C 2.304 178.348 176.000 0.073 0.000 0.971 147 Q CA 1.014 56.839 55.803 0.036 0.000 0.833 147 Q CB -0.037 28.722 28.738 0.035 0.000 0.896 147 Q HN 0.173 nan 8.270 nan 0.000 0.434 148 R N 0.598 121.141 120.500 0.071 0.000 2.091 148 R HA -0.184 4.157 4.340 0.001 0.000 0.238 148 R C 2.385 178.737 176.300 0.086 0.000 1.136 148 R CA 1.959 58.110 56.100 0.085 0.000 0.959 148 R CB -0.434 29.907 30.300 0.067 0.000 0.856 148 R HN 0.358 nan 8.270 nan 0.000 0.437 149 M N -0.688 118.957 119.600 0.075 0.000 2.254 149 M HA -0.038 4.443 4.480 0.001 0.000 0.265 149 M C 2.133 178.499 176.300 0.111 0.000 1.066 149 M CA 1.683 57.031 55.300 0.080 0.000 1.123 149 M CB -0.363 32.276 32.600 0.066 0.000 1.388 149 M HN 0.063 nan 8.290 nan 0.000 0.425 150 M N 0.728 120.400 119.600 0.119 0.000 2.067 150 M HA -0.095 4.386 4.480 0.001 0.000 0.260 150 M C 2.062 178.472 176.300 0.184 0.000 1.069 150 M CA 1.969 57.370 55.300 0.167 0.000 1.117 150 M CB -0.193 32.468 32.600 0.102 0.000 1.334 150 M HN 0.433 nan 8.290 nan 0.000 0.407 151 I N -0.345 120.314 120.570 0.149 0.000 2.286 151 I HA -0.296 3.875 4.170 0.001 0.000 0.248 151 I C 2.515 178.706 176.117 0.123 0.000 1.115 151 I CA 1.205 62.585 61.300 0.133 0.000 1.392 151 I CB -0.510 37.561 38.000 0.118 0.000 1.065 151 I HN 0.352 nan 8.210 nan 0.000 0.418 152 R N 0.595 121.164 120.500 0.115 0.000 2.073 152 R HA -0.224 4.117 4.340 0.001 0.000 0.234 152 R C 2.321 178.681 176.300 0.100 0.000 1.134 152 R CA 1.811 57.970 56.100 0.099 0.000 0.952 152 R CB -0.241 30.110 30.300 0.084 0.000 0.850 152 R HN 0.402 nan 8.270 nan 0.000 0.433 153 E N 0.272 120.539 120.200 0.111 0.000 2.051 153 E HA -0.214 4.137 4.350 0.001 0.000 0.192 153 E C 1.760 178.422 176.600 0.104 0.000 0.991 153 E CA 0.973 57.435 56.400 0.102 0.000 0.799 153 E CB 0.080 29.856 29.700 0.127 0.000 0.748 153 E HN 0.084 nan 8.360 nan 0.000 0.449 154 L N 0.749 122.057 121.223 0.141 0.000 1.989 154 L HA -0.216 4.125 4.340 0.001 0.000 0.211 154 L C 2.514 179.507 176.870 0.204 0.000 1.071 154 L CA 1.672 56.611 54.840 0.165 0.000 0.749 154 L CB -0.750 41.421 42.059 0.186 0.000 0.890 154 L HN 0.338 nan 8.230 nan 0.000 0.431 155 M N -1.237 118.456 119.600 0.155 0.000 2.159 155 M HA -0.219 4.261 4.480 0.001 0.000 0.263 155 M C 2.048 178.427 176.300 0.131 0.000 1.063 155 M CA 1.610 56.993 55.300 0.140 0.000 1.110 155 M CB -1.260 31.404 32.600 0.106 0.000 1.374 155 M HN 0.308 nan 8.290 nan 0.000 0.411 156 D N 0.161 120.626 120.400 0.109 0.000 2.117 156 D HA -0.061 4.580 4.640 0.001 0.000 0.198 156 D C 1.883 178.242 176.300 0.098 0.000 0.982 156 D CA 1.568 55.621 54.000 0.087 0.000 0.828 156 D CB 0.174 41.013 40.800 0.065 0.000 0.967 156 D HN 0.265 nan 8.370 nan 0.000 0.464 157 A N -0.168 122.715 122.820 0.106 0.000 1.930 157 A HA -0.187 4.133 4.320 0.001 0.000 0.217 157 A C 2.184 179.933 177.584 0.275 0.000 1.175 157 A CA 1.800 53.898 52.037 0.102 0.000 0.627 157 A CB -0.844 18.101 19.000 -0.092 0.000 0.815 157 A HN 0.325 nan 8.150 nan 0.000 0.443 158 Q N -0.740 119.273 119.800 0.355 0.000 2.050 158 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 158 Q C 2.100 178.225 176.000 0.208 0.000 0.980 158 Q CA 2.097 58.083 55.803 0.305 0.000 0.840 158 Q CB -0.349 28.523 28.738 0.222 0.000 0.898 158 Q HN 0.603 nan 8.270 nan 0.000 0.424 159 M N 0.008 119.696 119.600 0.146 0.000 2.159 159 M HA -0.189 4.292 4.480 0.001 0.000 0.263 159 M C 1.128 177.480 176.300 0.085 0.000 1.063 159 M CA 1.818 57.172 55.300 0.090 0.000 1.110 159 M CB -0.195 32.445 32.600 0.066 0.000 1.374 159 M HN 0.153 nan 8.290 nan 0.000 0.411 160 K N -0.444 120.013 120.400 0.095 0.000 2.366 160 K HA -0.014 4.306 4.320 0.001 0.000 0.198 160 K C 1.411 178.055 176.600 0.073 0.000 1.044 160 K CA 1.555 57.884 56.287 0.071 0.000 0.973 160 K CB 0.069 32.602 32.500 0.055 0.000 0.767 160 K HN 0.565 nan 8.250 nan 0.000 0.475 161 T N -2.956 111.665 114.554 0.111 0.000 3.043 161 T HA 0.191 4.542 4.350 0.001 0.000 0.272 161 T C -0.040 174.714 174.700 0.089 0.000 0.990 161 T CA -0.570 61.578 62.100 0.080 0.000 0.897 161 T CB -0.110 68.817 68.868 0.098 0.000 1.111 161 T HN 0.076 nan 8.240 nan 0.000 0.529 162 F N 2.761 122.660 119.950 -0.085 0.000 2.434 162 F HA 0.427 4.955 4.527 0.001 0.000 0.367 162 F C -0.889 174.830 175.800 -0.135 0.000 1.093 162 F CA -1.252 56.653 58.000 -0.159 0.000 1.085 162 F CB 0.818 39.721 39.000 -0.162 0.000 1.322 162 F HN -0.020 nan 8.300 nan 0.000 0.452 163 D N 4.191 124.642 120.400 0.085 0.000 2.435 163 D HA 0.020 4.661 4.640 0.001 0.000 0.230 163 D C 1.422 177.521 176.300 -0.335 0.000 1.215 163 D CA 0.014 53.977 54.000 -0.061 0.000 0.947 163 D CB 1.183 42.049 40.800 0.109 0.000 1.048 163 D HN 0.604 nan 8.370 nan 0.000 0.512 164 T N -0.561 113.680 114.554 -0.522 0.000 3.007 164 T HA -0.190 4.161 4.350 0.001 0.000 0.270 164 T C 1.636 176.314 174.700 -0.037 0.000 1.107 164 T CA 1.410 63.167 62.100 -0.571 0.000 1.118 164 T CB -0.439 68.055 68.868 -0.623 0.000 0.889 164 T HN 0.378 nan 8.240 nan 0.000 0.506 165 T N -1.805 112.752 114.554 0.005 0.000 3.107 165 T HA 0.240 4.591 4.350 0.001 0.000 0.249 165 T C 0.820 175.721 174.700 0.334 0.000 1.096 165 T CA -0.429 61.769 62.100 0.164 0.000 1.012 165 T CB -1.117 67.786 68.868 0.058 0.000 0.977 165 T HN 0.368 nan 8.240 nan 0.000 0.527 166 F N 1.967 121.991 119.950 0.124 0.000 3.105 166 F HA -0.293 4.235 4.527 0.001 0.000 0.280 166 F C 1.777 177.638 175.800 0.102 0.000 0.894 166 F CA 0.543 58.651 58.000 0.179 0.000 0.992 166 F CB -2.519 36.590 39.000 0.181 0.000 1.047 166 F HN 0.471 nan 8.300 nan 0.000 0.607 167 S N -1.655 114.098 115.700 0.087 0.000 2.507 167 S HA -0.146 4.324 4.470 0.001 0.000 0.235 167 S C 1.204 175.674 174.600 -0.217 0.000 0.988 167 S CA 1.393 59.531 58.200 -0.104 0.000 0.944 167 S CB -0.240 62.801 63.200 -0.265 0.000 0.762 167 S HN 0.628 nan 8.310 nan 0.000 0.526 168 H N -0.525 118.671 119.070 0.210 0.000 2.542 168 H HA 0.353 4.910 4.556 0.001 0.000 0.283 168 H C -0.701 174.721 175.328 0.157 0.000 1.059 168 H CA -0.680 55.496 56.048 0.215 0.000 1.162 168 H CB -0.051 29.884 29.762 0.289 0.000 1.539 168 H HN 0.463 nan 8.280 nan 0.000 0.543 169 F N 2.993 122.854 119.950 -0.147 0.000 2.375 169 F HA 0.365 4.893 4.527 0.002 0.000 0.362 169 F C -0.314 175.559 175.800 0.122 0.000 1.129 169 F CA -0.710 57.056 58.000 -0.389 0.000 1.154 169 F CB 0.089 38.746 39.000 -0.572 0.000 1.205 169 F HN -0.179 nan 8.300 nan 0.000 0.513 170 K N 3.509 123.813 120.400 -0.160 0.000 2.499 170 K HA 0.347 4.667 4.320 0.001 0.000 0.277 170 K C -0.461 175.902 176.600 -0.395 0.000 1.025 170 K CA -1.213 54.887 56.287 -0.312 0.000 0.900 170 K CB 1.505 33.917 32.500 -0.147 0.000 1.494 170 K HN 0.434 nan 8.250 nan 0.000 0.442 171 N N 0.621 118.971 118.700 -0.582 0.000 2.754 171 N HA -0.167 4.574 4.740 0.001 0.000 0.248 171 N C -0.955 174.369 175.510 -0.311 0.000 1.093 171 N CA 1.056 53.868 53.050 -0.396 0.000 0.699 171 N CB -1.309 37.082 38.487 -0.159 0.000 1.016 171 N HN 0.382 nan 8.380 nan 0.000 0.552 172 F N -0.549 119.261 119.950 -0.234 0.000 2.403 172 F HA 0.612 5.140 4.527 0.002 0.000 0.326 172 F C 1.141 176.934 175.800 -0.012 0.000 1.081 172 F CA -1.257 56.662 58.000 -0.135 0.000 1.041 172 F CB 0.504 39.317 39.000 -0.312 0.000 1.234 172 F HN -0.243 nan 8.300 nan 0.000 0.503 173 R N 1.074 121.778 120.500 0.340 0.000 2.615 173 R HA 0.715 5.055 4.340 0.001 0.000 0.270 173 R C -1.020 175.476 176.300 0.326 0.000 1.081 173 R CA -0.628 55.613 56.100 0.234 0.000 1.154 173 R CB 0.717 31.125 30.300 0.180 0.000 1.063 173 R HN 0.690 nan 8.270 nan 0.000 0.519 174 L N 1.837 123.124 121.223 0.107 0.000 2.434 174 L HA 0.466 4.806 4.340 0.001 0.000 0.260 174 L C -2.127 174.655 176.870 -0.147 0.000 0.983 174 L CA -2.296 52.517 54.840 -0.045 0.000 0.820 174 L CB 2.403 44.392 42.059 -0.117 0.000 1.361 174 L HN 0.535 nan 8.230 nan 0.000 0.410 175 P HA 0.079 nan 4.420 nan 0.000 0.268 175 P C -0.007 177.160 177.300 -0.222 0.000 1.205 175 P CA -0.146 62.763 63.100 -0.319 0.000 0.771 175 P CB 0.597 31.869 31.700 -0.713 0.000 0.858 176 G N 1.435 110.184 108.800 -0.085 0.000 2.562 176 G HA2 0.222 4.183 3.960 0.001 0.000 0.233 176 G HA3 0.222 4.183 3.960 0.001 0.000 0.233 176 G C 0.072 174.961 174.900 -0.018 0.000 1.266 176 G CA -0.459 44.617 45.100 -0.041 0.000 0.852 176 G HN 0.506 nan 8.290 nan 0.000 0.581 194 E N 0.672 120.902 120.200 0.049 0.000 2.051 194 E HA -0.085 4.265 4.350 0.001 0.000 0.192 194 E C 2.268 178.920 176.600 0.087 0.000 0.991 194 E CA 3.124 59.558 56.400 0.057 0.000 0.799 194 E CB -1.190 28.537 29.700 0.045 0.000 0.748 194 E HN 1.172 nan 8.360 nan 0.000 0.449 195 E N 0.417 120.677 120.200 0.100 0.000 2.070 195 E HA 0.043 4.393 4.350 0.001 0.000 0.197 195 E C 2.559 179.312 176.600 0.255 0.000 1.004 195 E CA 2.331 58.828 56.400 0.162 0.000 0.805 195 E CB -1.098 28.692 29.700 0.151 0.000 0.744 195 E HN 1.009 nan 8.360 nan 0.000 0.451 196 A N 0.807 123.734 122.820 0.178 0.000 1.978 196 A HA 0.221 4.542 4.320 0.001 0.000 0.220 196 A C 2.833 180.551 177.584 0.222 0.000 1.170 196 A CA 2.439 54.586 52.037 0.183 0.000 0.636 196 A CB -0.737 18.297 19.000 0.057 0.000 0.810 196 A HN 1.097 nan 8.150 nan 0.000 0.448 197 A N 0.011 122.921 122.820 0.149 0.000 1.940 197 A HA -0.216 4.105 4.320 0.001 0.000 0.219 197 A C 2.094 179.756 177.584 0.130 0.000 1.176 197 A CA 1.927 54.033 52.037 0.115 0.000 0.631 197 A CB -0.456 18.589 19.000 0.075 0.000 0.814 197 A HN 0.583 nan 8.150 nan 0.000 0.446 198 K N -1.573 118.915 120.400 0.146 0.000 2.032 198 K HA -0.228 4.092 4.320 0.001 0.000 0.209 198 K C 1.800 178.446 176.600 0.078 0.000 1.048 198 K CA 1.734 58.070 56.287 0.081 0.000 0.927 198 K CB -0.325 32.206 32.500 0.050 0.000 0.712 198 K HN 0.681 nan 8.250 nan 0.000 0.441 199 W N 1.098 122.434 121.300 0.060 0.000 2.335 199 W HA -0.189 4.472 4.660 0.001 0.000 0.311 199 W C 2.871 179.419 176.519 0.048 0.000 1.213 199 W CA 1.552 58.942 57.345 0.074 0.000 1.274 199 W CB -0.916 28.584 29.460 0.067 0.000 1.148 199 W HN 0.069 nan 8.180 nan 0.000 0.498 200 S N -0.281 115.572 115.700 0.255 0.000 2.370 200 S HA -0.307 4.163 4.470 0.001 0.000 0.226 200 S C 1.930 176.583 174.600 0.088 0.000 1.033 200 S CA 1.963 60.249 58.200 0.144 0.000 1.011 200 S CB -0.397 62.865 63.200 0.104 0.000 0.852 200 S HN 0.289 nan 8.310 nan 0.000 0.457 201 Q N 0.867 120.707 119.800 0.068 0.000 2.046 201 Q HA -0.003 4.338 4.340 0.001 0.000 0.200 201 Q C 2.038 178.042 176.000 0.007 0.000 0.975 201 Q CA 2.101 57.919 55.803 0.025 0.000 0.836 201 Q CB -0.870 27.873 28.738 0.009 0.000 0.896 201 Q HN 0.410 nan 8.270 nan 0.000 0.428 202 V N 1.187 121.099 119.914 -0.003 0.000 2.332 202 V HA -0.304 3.817 4.120 0.001 0.000 0.248 202 V C 2.346 178.453 176.094 0.022 0.000 1.055 202 V CA 2.346 64.638 62.300 -0.013 0.000 1.038 202 V CB -0.582 31.201 31.823 -0.068 0.000 0.651 202 V HN 0.393 nan 8.190 nan 0.000 0.450 203 R N 0.399 120.924 120.500 0.042 0.000 2.120 203 R HA -0.158 4.183 4.340 0.001 0.000 0.234 203 R C 2.489 178.795 176.300 0.011 0.000 1.123 203 R CA 1.763 57.878 56.100 0.025 0.000 0.975 203 R CB -0.502 29.831 30.300 0.056 0.000 0.866 203 R HN 0.618 nan 8.270 nan 0.000 0.446 204 K N 1.222 121.631 120.400 0.014 0.000 2.155 204 K HA -0.089 4.232 4.320 0.001 0.000 0.203 204 K C 1.442 178.034 176.600 -0.012 0.000 1.052 204 K CA 1.569 57.859 56.287 0.005 0.000 0.948 204 K CB -0.340 32.164 32.500 0.007 0.000 0.728 204 K HN 0.131 nan 8.250 nan 0.000 0.448 205 D N -0.116 120.269 120.400 -0.026 0.000 2.347 205 D HA 0.062 4.702 4.640 0.001 0.000 0.215 205 D C 1.388 177.659 176.300 -0.049 0.000 0.976 205 D CA 0.643 54.606 54.000 -0.061 0.000 0.884 205 D CB 0.435 41.184 40.800 -0.084 0.000 0.915 205 D HN 0.455 nan 8.370 nan 0.000 0.526 206 L N 0.054 121.268 121.223 -0.016 0.000 2.685 206 L HA 0.064 4.404 4.340 0.001 0.000 0.235 206 L C 2.384 179.255 176.870 0.002 0.000 1.070 206 L CA 0.099 54.936 54.840 -0.006 0.000 0.888 206 L CB 0.109 42.169 42.059 0.001 0.000 1.203 206 L HN 0.084 nan 8.230 nan 0.000 0.499 207 C N -1.605 117.695 119.300 -0.001 0.000 2.409 207 C HA -0.026 4.435 4.460 0.001 0.000 0.288 207 C C 2.180 177.185 174.990 0.025 0.000 1.395 207 C CA 0.485 59.506 59.018 0.005 0.000 1.792 207 C CB -1.019 26.723 27.740 0.003 0.000 1.847 207 C HN 0.380 nan 8.230 nan 0.000 0.534 208 S N 0.192 115.915 115.700 0.038 0.000 2.539 208 S HA 0.387 4.857 4.470 0.001 0.000 0.221 208 S C 0.795 175.452 174.600 0.096 0.000 0.987 208 S CA -0.082 58.157 58.200 0.064 0.000 0.929 208 S CB -0.084 63.157 63.200 0.068 0.000 0.832 208 S HN 0.695 nan 8.310 nan 0.000 0.492 209 L N 1.252 122.525 121.223 0.083 0.000 3.218 209 L HA 0.338 4.679 4.340 0.001 0.000 0.279 209 L C -0.250 176.675 176.870 0.092 0.000 1.287 209 L CA -0.143 54.761 54.840 0.107 0.000 1.024 209 L CB 0.195 42.308 42.059 0.091 0.000 1.409 209 L HN -0.056 nan 8.230 nan 0.000 0.580 210 K N 1.908 122.360 120.400 0.087 0.000 2.368 210 K HA 0.410 4.731 4.320 0.001 0.000 0.282 210 K C -0.308 176.364 176.600 0.120 0.000 1.035 210 K CA -0.104 56.231 56.287 0.081 0.000 0.973 210 K CB 1.587 34.118 32.500 0.052 0.000 0.957 210 K HN 0.063 nan 8.250 nan 0.000 0.474 211 V N -0.869 119.125 119.914 0.134 0.000 2.925 211 V HA 0.548 4.669 4.120 0.001 0.000 0.311 211 V C -0.283 175.914 176.094 0.171 0.000 1.104 211 V CA -1.063 61.347 62.300 0.184 0.000 0.954 211 V CB 1.817 33.798 31.823 0.263 0.000 1.022 211 V HN 0.810 nan 8.190 nan 0.000 0.427 212 S N 3.551 119.338 115.700 0.146 0.000 2.687 212 S HA 0.843 5.313 4.470 0.001 0.000 0.283 212 S C -0.557 174.126 174.600 0.138 0.000 1.170 212 S CA -0.721 57.548 58.200 0.116 0.000 1.008 212 S CB 1.754 64.981 63.200 0.045 0.000 1.026 212 S HN 1.312 nan 8.310 nan 0.000 0.541 213 L N 0.882 122.182 121.223 0.128 0.000 2.365 213 L HA 0.592 4.933 4.340 0.001 0.000 0.273 213 L C -0.901 175.948 176.870 -0.034 0.000 1.000 213 L CA -0.459 54.372 54.840 -0.015 0.000 0.819 213 L CB 1.905 43.942 42.059 -0.038 0.000 1.284 213 L HN 0.941 nan 8.230 nan 0.000 0.418 214 Q N 4.436 124.151 119.800 -0.141 0.000 2.337 214 Q HA 0.545 4.885 4.340 0.001 0.000 0.270 214 Q C -2.038 173.910 176.000 -0.087 0.000 1.043 214 Q CA -0.669 55.096 55.803 -0.063 0.000 0.794 214 Q CB 2.174 30.880 28.738 -0.054 0.000 1.281 214 Q HN 0.716 nan 8.270 nan 0.000 0.446 215 L N 4.096 125.332 121.223 0.022 0.000 2.342 215 L HA 0.550 4.891 4.340 0.001 0.000 0.276 215 L C -0.591 176.338 176.870 0.098 0.000 0.997 215 L CA -0.363 54.511 54.840 0.056 0.000 0.838 215 L CB 1.501 43.628 42.059 0.114 0.000 1.224 215 L HN 0.527 nan 8.230 nan 0.000 0.416 216 R N 2.330 122.862 120.500 0.053 0.000 2.207 216 R HA 0.427 4.768 4.340 0.001 0.000 0.334 216 R C 0.377 176.714 176.300 0.061 0.000 1.013 216 R CA -0.477 55.650 56.100 0.045 0.000 0.858 216 R CB 1.323 31.632 30.300 0.016 0.000 1.094 216 R HN 0.707 nan 8.270 nan 0.000 0.457 217 G N 0.992 109.832 108.800 0.068 0.000 2.539 217 G HA2 -0.060 3.901 3.960 0.001 0.000 0.258 217 G HA3 -0.060 3.901 3.960 0.001 0.000 0.258 217 G C 0.665 175.588 174.900 0.038 0.000 1.202 217 G CA -0.303 44.837 45.100 0.066 0.000 0.851 217 G HN 0.648 nan 8.290 nan 0.000 0.556 218 E N 0.381 120.602 120.200 0.036 0.000 2.110 218 E HA -0.188 4.163 4.350 0.001 0.000 0.193 218 E C 1.956 178.565 176.600 0.015 0.000 0.988 218 E CA 1.931 58.345 56.400 0.024 0.000 0.804 218 E CB -0.184 29.529 29.700 0.022 0.000 0.745 218 E HN 0.593 nan 8.360 nan 0.000 0.458 219 D N -1.456 118.953 120.400 0.014 0.000 2.384 219 D HA -0.004 4.636 4.640 0.001 0.000 0.222 219 D C 1.433 177.729 176.300 -0.005 0.000 0.976 219 D CA 1.197 55.199 54.000 0.004 0.000 0.915 219 D CB -0.212 40.589 40.800 0.003 0.000 0.896 219 D HN 0.363 nan 8.370 nan 0.000 0.523 220 G N -0.512 108.286 108.800 -0.004 0.000 2.238 220 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 220 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 220 G C 0.489 175.372 174.900 -0.027 0.000 0.996 220 G CA 0.233 45.325 45.100 -0.014 0.000 0.632 220 G HN 0.833 nan 8.290 nan 0.000 0.503 221 S N -0.577 115.102 115.700 -0.035 0.000 2.596 221 S HA 0.644 5.114 4.470 0.001 0.000 0.260 221 S C -0.000 174.564 174.600 -0.060 0.000 1.336 221 S CA 0.286 58.441 58.200 -0.075 0.000 0.993 221 S CB 2.176 65.311 63.200 -0.107 0.000 0.923 221 S HN 1.258 nan 8.310 nan 0.000 0.567 222 V N 0.974 120.819 119.914 -0.115 0.000 2.668 222 V HA 0.382 4.502 4.120 0.001 0.000 0.304 222 V C -1.336 174.707 176.094 -0.084 0.000 1.071 222 V CA -0.625 61.643 62.300 -0.053 0.000 0.894 222 V CB 1.293 33.091 31.823 -0.042 0.000 1.008 222 V HN 1.004 nan 8.190 nan 0.000 0.425 223 W N 3.700 124.994 121.300 -0.010 0.000 2.478 223 W HA 0.564 5.224 4.660 0.001 0.000 0.318 223 W C 0.274 176.793 176.519 0.000 0.000 1.062 223 W CA -0.150 57.195 57.345 0.001 0.000 1.210 223 W CB 1.407 30.870 29.460 0.005 0.000 1.325 223 W HN 0.481 nan 8.180 nan 0.000 0.496 224 N N 3.700 122.595 118.700 0.324 0.000 2.346 224 N HA 0.186 4.926 4.740 0.001 0.000 0.289 224 N C -2.031 173.622 175.510 0.238 0.000 1.027 224 N CA -0.623 52.545 53.050 0.196 0.000 0.864 224 N CB 1.603 40.144 38.487 0.090 0.000 1.370 224 N HN 0.488 nan 8.380 nan 0.000 0.481 225 Y N 2.801 123.132 120.300 0.051 0.000 2.328 225 Y HA 0.342 4.892 4.550 0.001 0.000 0.337 225 Y C -0.585 175.324 175.900 0.016 0.000 0.966 225 Y CA -0.714 57.403 58.100 0.027 0.000 1.136 225 Y CB 0.877 39.325 38.460 -0.021 0.000 1.170 225 Y HN 0.368 nan 8.280 nan 0.000 0.470 226 K N 8.976 129.046 120.400 -0.550 0.000 2.235 226 K HA 0.476 4.797 4.320 0.001 0.000 0.266 226 K C -2.739 173.385 176.600 -0.795 0.000 0.980 226 K CA -2.293 53.724 56.287 -0.449 0.000 0.849 226 K CB 1.047 33.406 32.500 -0.236 0.000 1.098 226 K HN 0.434 nan 8.250 nan 0.000 0.445 227 P HA 0.131 nan 4.420 nan 0.000 0.272 227 P C -2.566 174.625 177.300 -0.182 0.000 1.223 227 P CA -1.044 61.888 63.100 -0.279 0.000 0.784 227 P CB 0.231 31.933 31.700 0.003 0.000 0.923 228 P HA 0.199 nan 4.420 nan 0.000 0.274 228 P C -0.415 176.854 177.300 -0.052 0.000 1.237 228 P CA -0.275 62.785 63.100 -0.066 0.000 0.793 228 P CB 0.613 32.298 31.700 -0.025 0.000 0.977 229 A N 1.290 124.082 122.820 -0.047 0.000 2.313 229 A HA 0.151 4.472 4.320 0.001 0.000 0.261 229 A C 0.344 177.903 177.584 -0.042 0.000 1.090 229 A CA -0.303 51.710 52.037 -0.040 0.000 0.807 229 A CB -0.312 18.668 19.000 -0.034 0.000 1.055 229 A HN 0.566 nan 8.150 nan 0.000 0.492 230 D N 0.665 121.039 120.400 -0.042 0.000 2.367 230 D HA 0.139 4.780 4.640 0.001 0.000 0.255 230 D C 0.281 176.558 176.300 -0.038 0.000 1.300 230 D CA 0.712 54.682 54.000 -0.049 0.000 0.959 230 D CB 0.301 41.075 40.800 -0.043 0.000 1.064 230 D HN 0.298 nan 8.370 nan 0.000 0.509 231 S N 2.351 118.028 115.700 -0.040 0.000 2.526 231 S HA 0.550 5.021 4.470 0.001 0.000 0.245 231 S C 0.646 175.224 174.600 -0.036 0.000 1.103 231 S CA 0.236 58.417 58.200 -0.032 0.000 1.095 231 S CB -0.490 62.694 63.200 -0.027 0.000 0.826 231 S HN 0.748 nan 8.310 nan 0.000 0.468 232 G N 0.284 109.061 108.800 -0.039 0.000 1.745 232 G HA2 0.309 4.270 3.960 0.001 0.000 0.063 232 G HA3 0.309 4.270 3.960 0.001 0.000 0.063 232 G C 0.218 175.097 174.900 -0.035 0.000 1.838 232 G CA -0.008 45.062 45.100 -0.050 0.000 1.210 232 G HN 1.405 nan 8.290 nan 0.000 0.375 233 G N -0.357 108.428 108.800 -0.025 0.000 1.834 233 G HA2 0.632 4.593 3.960 0.001 0.000 0.247 233 G HA3 0.632 4.593 3.960 0.001 0.000 0.247 233 G C -0.488 174.512 174.900 0.166 0.000 1.691 233 G CA 0.953 46.104 45.100 0.086 0.000 0.922 233 G HN 1.533 nan 8.290 nan 0.000 0.682 234 K N 0.845 121.207 120.400 -0.064 0.000 1.048 234 K HA -0.107 4.213 4.320 0.001 0.000 0.073 234 K C 1.778 178.336 176.600 -0.070 0.000 2.468 234 K CA 1.232 57.575 56.287 0.094 0.000 1.004 234 K CB -0.910 31.734 32.500 0.240 0.000 2.754 234 K HN 0.421 nan 8.250 nan 0.000 0.320 235 E N 2.828 122.978 120.200 -0.083 0.000 2.268 235 E HA -0.125 4.225 4.350 0.001 0.000 0.195 235 E C 1.602 178.119 176.600 -0.138 0.000 0.995 235 E CA 1.598 57.966 56.400 -0.053 0.000 0.836 235 E CB -0.365 29.319 29.700 -0.026 0.000 0.763 235 E HN 0.781 nan 8.360 nan 0.000 0.491 236 I N -2.904 117.459 120.570 -0.345 0.000 3.176 236 I HA 0.012 4.183 4.170 0.001 0.000 0.275 236 I C 1.306 177.188 176.117 -0.392 0.000 1.298 236 I CA 0.708 61.766 61.300 -0.402 0.000 1.445 236 I CB -0.596 37.079 38.000 -0.542 0.000 1.075 236 I HN -0.167 nan 8.210 nan 0.000 0.482 237 F N 1.245 121.085 119.950 -0.184 0.000 2.678 237 F HA 0.128 4.655 4.527 0.001 0.000 0.305 237 F C 2.594 178.255 175.800 -0.232 0.000 1.090 237 F CA 0.075 57.863 58.000 -0.353 0.000 1.272 237 F CB 0.111 38.655 39.000 -0.759 0.000 1.060 237 F HN 0.138 nan 8.300 nan 0.000 0.576 238 S N 0.904 116.628 115.700 0.040 0.000 2.407 238 S HA -0.235 4.236 4.470 0.001 0.000 0.235 238 S C 1.578 176.186 174.600 0.014 0.000 1.036 238 S CA 1.307 59.540 58.200 0.055 0.000 1.013 238 S CB -0.641 62.630 63.200 0.118 0.000 0.820 238 S HN 0.535 nan 8.310 nan 0.000 0.476 239 L N 0.299 121.537 121.223 0.025 0.000 2.585 239 L HA 0.320 4.661 4.340 0.001 0.000 0.226 239 L C 2.107 178.990 176.870 0.022 0.000 1.113 239 L CA -0.018 54.840 54.840 0.030 0.000 0.876 239 L CB -0.192 41.920 42.059 0.089 0.000 1.072 239 L HN 0.302 nan 8.230 nan 0.000 0.468 240 L N 0.325 121.490 121.223 -0.095 0.000 2.042 240 L HA -0.162 4.178 4.340 0.001 0.000 0.210 240 L C -0.219 176.630 176.870 -0.035 0.000 1.076 240 L CA 1.590 56.267 54.840 -0.270 0.000 0.749 240 L CB -1.756 39.777 42.059 -0.876 0.000 0.893 240 L HN 0.235 nan 8.230 nan 0.000 0.432 241 P HA -0.191 nan 4.420 nan 0.000 0.215 241 P C 1.372 178.798 177.300 0.211 0.000 1.153 241 P CA 1.468 64.690 63.100 0.204 0.000 0.853 241 P CB -0.005 31.800 31.700 0.174 0.000 0.788 242 H N -0.754 118.380 119.070 0.106 0.000 2.321 242 H HA -0.087 4.470 4.556 0.001 0.000 0.300 242 H C 1.860 177.265 175.328 0.129 0.000 1.087 242 H CA 1.858 57.987 56.048 0.134 0.000 1.319 242 H CB -0.676 29.131 29.762 0.076 0.000 1.379 242 H HN -0.140 nan 8.280 nan 0.000 0.501 243 M N 0.305 119.917 119.600 0.021 0.000 2.149 243 M HA -0.125 4.356 4.480 0.001 0.000 0.261 243 M C 2.593 178.884 176.300 -0.016 0.000 1.064 243 M CA 1.472 56.722 55.300 -0.083 0.000 1.102 243 M CB -1.358 31.221 32.600 -0.036 0.000 1.369 243 M HN 0.522 nan 8.290 nan 0.000 0.408 244 A N 0.525 123.434 122.820 0.147 0.000 1.902 244 A HA -0.176 4.145 4.320 0.001 0.000 0.217 244 A C 1.887 179.552 177.584 0.136 0.000 1.181 244 A CA 1.917 54.085 52.037 0.218 0.000 0.623 244 A CB -0.667 18.541 19.000 0.348 0.000 0.818 244 A HN 0.413 nan 8.150 nan 0.000 0.443 245 D N -0.895 119.588 120.400 0.139 0.000 2.117 245 D HA -0.140 4.501 4.640 0.001 0.000 0.198 245 D C 1.842 178.251 176.300 0.181 0.000 0.982 245 D CA 1.756 55.893 54.000 0.229 0.000 0.828 245 D CB -0.372 40.628 40.800 0.334 0.000 0.967 245 D HN 0.440 nan 8.370 nan 0.000 0.464 246 M N 0.702 120.257 119.600 -0.076 0.000 2.099 246 M HA -0.072 4.409 4.480 0.001 0.000 0.262 246 M C 2.010 178.138 176.300 -0.287 0.000 1.067 246 M CA 1.440 56.472 55.300 -0.447 0.000 1.124 246 M CB -0.400 31.903 32.600 -0.496 0.000 1.353 246 M HN -0.240 nan 8.290 nan 0.000 0.410 247 S N -0.216 115.337 115.700 -0.246 0.000 2.382 247 S HA -0.126 4.344 4.470 0.001 0.000 0.228 247 S C 1.813 176.004 174.600 -0.682 0.000 1.027 247 S CA 1.789 59.692 58.200 -0.494 0.000 0.991 247 S CB -0.635 62.366 63.200 -0.331 0.000 0.823 247 S HN 0.651 nan 8.310 nan 0.000 0.469 248 T N 0.636 115.094 114.554 -0.160 0.000 2.821 248 T HA -0.096 4.255 4.350 0.001 0.000 0.267 248 T C 1.525 176.244 174.700 0.032 0.000 1.046 248 T CA 1.228 63.368 62.100 0.067 0.000 1.139 248 T CB -0.406 68.570 68.868 0.180 0.000 0.871 248 T HN 0.514 nan 8.240 nan 0.000 0.454 249 Y N 1.587 121.826 120.300 -0.103 0.000 2.181 249 Y HA -0.145 4.406 4.550 0.001 0.000 0.288 249 Y C 2.254 178.049 175.900 -0.175 0.000 1.146 249 Y CA 1.242 59.292 58.100 -0.083 0.000 1.164 249 Y CB -0.314 38.035 38.460 -0.186 0.000 0.982 249 Y HN 0.033 nan 8.280 nan 0.000 0.515 250 M N -0.850 118.578 119.600 -0.288 0.000 2.117 250 M HA -0.205 4.276 4.480 0.001 0.000 0.262 250 M C 2.236 178.318 176.300 -0.362 0.000 1.065 250 M CA 1.559 56.589 55.300 -0.450 0.000 1.114 250 M CB -1.628 30.596 32.600 -0.627 0.000 1.361 250 M HN 0.361 nan 8.290 nan 0.000 0.408 251 F N 0.655 120.482 119.950 -0.205 0.000 2.171 251 F HA -0.237 4.290 4.527 0.001 0.000 0.300 251 F C 2.435 178.116 175.800 -0.198 0.000 1.090 251 F CA 0.722 58.611 58.000 -0.186 0.000 1.293 251 F CB -0.357 38.576 39.000 -0.112 0.000 1.013 251 F HN 0.210 nan 8.300 nan 0.000 0.486 252 K N 0.219 120.600 120.400 -0.032 0.000 2.097 252 K HA -0.104 4.217 4.320 0.001 0.000 0.205 252 K C 2.389 178.893 176.600 -0.161 0.000 1.050 252 K CA 1.155 57.387 56.287 -0.093 0.000 0.938 252 K CB -0.711 31.721 32.500 -0.115 0.000 0.718 252 K HN 0.317 nan 8.250 nan 0.000 0.442 253 G N 1.609 110.245 108.800 -0.273 0.000 2.408 253 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 253 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 253 G C 1.425 176.220 174.900 -0.176 0.000 1.150 253 G CA 0.365 45.309 45.100 -0.260 0.000 0.776 253 G HN 0.060 nan 8.290 nan 0.000 0.542 254 I N 0.952 121.411 120.570 -0.185 0.000 2.315 254 I HA -0.024 4.147 4.170 0.001 0.000 0.248 254 I C 2.712 178.777 176.117 -0.086 0.000 1.117 254 I CA 0.670 61.882 61.300 -0.146 0.000 1.404 254 I CB -0.809 37.109 38.000 -0.136 0.000 1.071 254 I HN 0.189 nan 8.210 nan 0.000 0.419 255 I N 0.206 120.716 120.570 -0.100 0.000 2.252 255 I HA -0.237 3.934 4.170 0.001 0.000 0.245 255 I C 2.532 178.582 176.117 -0.112 0.000 1.102 255 I CA 0.976 62.203 61.300 -0.121 0.000 1.385 255 I CB -0.271 37.680 38.000 -0.082 0.000 1.064 255 I HN 0.084 nan 8.210 nan 0.000 0.414 256 S N 0.750 116.408 115.700 -0.071 0.000 2.382 256 S HA -0.192 4.278 4.470 0.001 0.000 0.228 256 S C 1.862 176.438 174.600 -0.041 0.000 1.027 256 S CA 1.321 59.492 58.200 -0.050 0.000 0.991 256 S CB -0.451 62.724 63.200 -0.042 0.000 0.823 256 S HN 0.427 nan 8.310 nan 0.000 0.469 257 F N 2.735 122.582 119.950 -0.172 0.000 2.095 257 F HA -0.154 4.374 4.527 0.001 0.000 0.298 257 F C 2.317 177.989 175.800 -0.213 0.000 1.104 257 F CA 1.190 59.090 58.000 -0.166 0.000 1.232 257 F CB -0.854 38.029 39.000 -0.196 0.000 0.987 257 F HN 0.171 nan 8.300 nan 0.000 0.475 258 A N 0.366 122.954 122.820 -0.387 0.000 1.877 258 A HA -0.220 4.100 4.320 0.001 0.000 0.216 258 A C 2.240 179.475 177.584 -0.581 0.000 1.186 258 A CA 1.954 53.487 52.037 -0.840 0.000 0.620 258 A CB -0.789 17.392 19.000 -1.364 0.000 0.822 258 A HN 0.488 nan 8.150 nan 0.000 0.443 259 K N -0.223 120.015 120.400 -0.269 0.000 2.152 259 K HA -0.127 4.193 4.320 0.001 0.000 0.206 259 K C 1.669 178.273 176.600 0.007 0.000 1.048 259 K CA 1.647 57.940 56.287 0.010 0.000 0.933 259 K CB -0.415 32.090 32.500 0.009 0.000 0.721 259 K HN 0.564 nan 8.250 nan 0.000 0.447 260 V N -0.864 118.997 119.914 -0.088 0.000 3.461 260 V HA 0.111 4.232 4.120 0.001 0.000 0.267 260 V C 0.848 176.906 176.094 -0.060 0.000 1.186 260 V CA 0.348 62.609 62.300 -0.065 0.000 1.154 260 V CB -0.566 31.212 31.823 -0.074 0.000 0.802 260 V HN 0.083 nan 8.190 nan 0.000 0.474 261 I N 2.789 123.318 120.570 -0.069 0.000 2.322 261 I HA 0.152 4.322 4.170 0.001 0.000 0.292 261 I C 1.891 178.101 176.117 0.156 0.000 1.060 261 I CA 0.357 61.685 61.300 0.048 0.000 1.309 261 I CB 1.491 39.541 38.000 0.083 0.000 1.415 261 I HN 0.338 nan 8.210 nan 0.000 0.492 262 S N 5.613 121.324 115.700 0.019 0.000 2.368 262 S HA -0.306 4.165 4.470 0.001 0.000 0.226 262 S C 1.743 176.308 174.600 -0.059 0.000 1.044 262 S CA 1.446 59.579 58.200 -0.111 0.000 1.062 262 S CB -0.757 62.239 63.200 -0.340 0.000 0.931 262 S HN 0.663 nan 8.310 nan 0.000 0.440 263 Y N 0.702 121.104 120.300 0.169 0.000 2.256 263 Y HA -0.033 4.518 4.550 0.001 0.000 0.288 263 Y C 2.268 178.399 175.900 0.385 0.000 1.155 263 Y CA 1.117 59.325 58.100 0.180 0.000 1.203 263 Y CB -0.718 37.758 38.460 0.027 0.000 0.980 263 Y HN 0.359 nan 8.280 nan 0.000 0.530 264 F N 0.686 120.937 119.950 0.502 0.000 2.149 264 F HA -0.048 4.480 4.527 0.001 0.000 0.294 264 F C 2.331 178.211 175.800 0.134 0.000 1.095 264 F CA 1.206 59.408 58.000 0.338 0.000 1.276 264 F CB -0.279 38.813 39.000 0.153 0.000 1.023 264 F HN -0.232 nan 8.300 nan 0.000 0.480 265 R N 0.281 120.885 120.500 0.173 0.000 2.152 265 R HA -0.155 4.185 4.340 0.001 0.000 0.232 265 R C 1.552 177.817 176.300 -0.059 0.000 1.117 265 R CA 1.504 57.616 56.100 0.020 0.000 0.981 265 R CB -0.495 29.841 30.300 0.060 0.000 0.870 265 R HN 0.344 nan 8.270 nan 0.000 0.451 266 D N 0.467 120.853 120.400 -0.023 0.000 2.269 266 D HA -0.031 4.609 4.640 0.001 0.000 0.208 266 D C 0.776 177.042 176.300 -0.056 0.000 0.963 266 D CA 0.600 54.581 54.000 -0.032 0.000 0.864 266 D CB 0.030 40.826 40.800 -0.007 0.000 0.936 266 D HN 0.144 nan 8.370 nan 0.000 0.505 267 L N 1.300 122.465 121.223 -0.097 0.000 2.473 267 L HA 0.145 4.485 4.340 0.001 0.000 0.268 267 L C -1.938 174.831 176.870 -0.169 0.000 1.215 267 L CA -1.576 53.186 54.840 -0.129 0.000 0.823 267 L CB -0.158 41.781 42.059 -0.201 0.000 1.099 267 L HN -0.249 nan 8.230 nan 0.000 0.483 268 P HA -0.024 nan 4.420 nan 0.000 0.269 268 P C 0.616 177.825 177.300 -0.153 0.000 1.215 268 P CA -0.181 62.849 63.100 -0.118 0.000 0.780 268 P CB 0.601 32.245 31.700 -0.093 0.000 0.898 269 I N 2.233 122.730 120.570 -0.121 0.000 2.335 269 I HA -0.271 3.900 4.170 0.001 0.000 0.251 269 I C 1.550 177.603 176.117 -0.107 0.000 1.129 269 I CA 1.965 63.196 61.300 -0.115 0.000 1.402 269 I CB -0.393 37.562 38.000 -0.075 0.000 1.069 269 I HN 0.293 nan 8.210 nan 0.000 0.424 270 E N 0.546 120.690 120.200 -0.094 0.000 2.072 270 E HA -0.187 4.164 4.350 0.001 0.000 0.191 270 E C 1.899 178.444 176.600 -0.091 0.000 0.985 270 E CA 1.460 57.811 56.400 -0.082 0.000 0.801 270 E CB -0.380 29.276 29.700 -0.073 0.000 0.750 270 E HN 0.489 nan 8.360 nan 0.000 0.452 271 D N 0.147 120.479 120.400 -0.114 0.000 2.178 271 D HA -0.104 4.536 4.640 0.001 0.000 0.202 271 D C 1.799 178.019 176.300 -0.133 0.000 0.974 271 D CA 0.694 54.628 54.000 -0.110 0.000 0.841 271 D CB -0.122 40.611 40.800 -0.113 0.000 0.953 271 D HN 0.244 nan 8.370 nan 0.000 0.478 272 Q N -0.016 119.645 119.800 -0.233 0.000 2.084 272 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 272 Q C 2.367 178.384 176.000 0.030 0.000 0.978 272 Q CA 0.816 56.450 55.803 -0.280 0.000 0.844 272 Q CB 0.021 28.507 28.738 -0.421 0.000 0.898 272 Q HN 0.357 nan 8.270 nan 0.000 0.426 273 I N 0.161 120.714 120.570 -0.030 0.000 2.202 273 I HA -0.255 3.915 4.170 0.001 0.000 0.242 273 I C 2.251 178.346 176.117 -0.038 0.000 1.091 273 I CA 0.914 62.198 61.300 -0.027 0.000 1.368 273 I CB -0.149 37.821 38.000 -0.050 0.000 1.058 273 I HN 0.092 nan 8.210 nan 0.000 0.410 274 S N 0.887 116.564 115.700 -0.038 0.000 2.382 274 S HA -0.111 4.360 4.470 0.001 0.000 0.228 274 S C 1.983 176.573 174.600 -0.016 0.000 1.027 274 S CA 1.205 59.387 58.200 -0.030 0.000 0.991 274 S CB -0.328 62.861 63.200 -0.018 0.000 0.823 274 S HN 0.333 nan 8.310 nan 0.000 0.469 275 L N 0.753 121.982 121.223 0.009 0.000 2.056 275 L HA -0.040 4.301 4.340 0.001 0.000 0.207 275 L C 2.232 179.088 176.870 -0.022 0.000 1.078 275 L CA 0.946 55.796 54.840 0.017 0.000 0.749 275 L CB -0.528 41.568 42.059 0.062 0.000 0.901 275 L HN 0.279 nan 8.230 nan 0.000 0.433 276 L N -0.409 120.807 121.223 -0.012 0.000 2.093 276 L HA -0.186 4.154 4.340 0.001 0.000 0.208 276 L C 2.707 179.467 176.870 -0.184 0.000 1.085 276 L CA 1.205 55.982 54.840 -0.105 0.000 0.755 276 L CB -0.410 41.599 42.059 -0.085 0.000 0.904 276 L HN 0.204 nan 8.230 nan 0.000 0.435 277 K N -0.111 120.187 120.400 -0.169 0.000 2.057 277 K HA -0.108 4.212 4.320 0.001 0.000 0.207 277 K C 2.050 178.554 176.600 -0.160 0.000 1.049 277 K CA 1.471 57.619 56.287 -0.231 0.000 0.931 277 K CB -0.470 31.930 32.500 -0.167 0.000 0.714 277 K HN 0.398 nan 8.250 nan 0.000 0.440 278 G N 0.546 109.296 108.800 -0.084 0.000 2.484 278 G HA2 -0.089 3.872 3.960 0.001 0.000 0.218 278 G HA3 -0.089 3.872 3.960 0.001 0.000 0.218 278 G C 1.330 176.219 174.900 -0.018 0.000 1.130 278 G CA 0.749 45.829 45.100 -0.033 0.000 0.784 278 G HN 0.348 nan 8.290 nan 0.000 0.543 279 A N -0.069 122.719 122.820 -0.053 0.000 2.382 279 A HA 0.717 5.038 4.320 0.001 0.000 0.228 279 A C 2.399 179.953 177.584 -0.050 0.000 1.217 279 A CA 1.205 53.218 52.037 -0.040 0.000 0.923 279 A CB -0.087 18.873 19.000 -0.067 0.000 0.979 279 A HN 0.496 nan 8.150 nan 0.000 0.515 280 A N 0.139 122.883 122.820 -0.127 0.000 1.896 280 A HA -0.224 4.096 4.320 0.001 0.000 0.220 280 A C 1.927 179.559 177.584 0.081 0.000 1.206 280 A CA 2.009 53.923 52.037 -0.204 0.000 0.647 280 A CB -0.909 17.676 19.000 -0.693 0.000 0.828 280 A HN 0.831 nan 8.150 nan 0.000 0.455 281 F N 0.799 120.794 119.950 0.075 0.000 2.102 281 F HA -0.165 4.363 4.527 0.001 0.000 0.298 281 F C 2.248 178.065 175.800 0.027 0.000 1.105 281 F CA 2.280 60.394 58.000 0.190 0.000 1.239 281 F CB -0.386 38.688 39.000 0.124 0.000 0.991 281 F HN 0.407 nan 8.300 nan 0.000 0.474 282 E N 0.228 120.450 120.200 0.037 0.000 2.051 282 E HA -0.222 4.129 4.350 0.001 0.000 0.192 282 E C 2.357 178.830 176.600 -0.212 0.000 0.991 282 E CA 1.480 57.798 56.400 -0.135 0.000 0.799 282 E CB -0.360 29.318 29.700 -0.037 0.000 0.748 282 E HN 0.365 nan 8.360 nan 0.000 0.449 283 L N 0.678 121.798 121.223 -0.172 0.000 2.046 283 L HA -0.196 4.145 4.340 0.001 0.000 0.208 283 L C 2.742 179.398 176.870 -0.357 0.000 1.077 283 L CA 1.054 55.743 54.840 -0.251 0.000 0.747 283 L CB -0.906 41.007 42.059 -0.244 0.000 0.896 283 L HN 0.432 nan 8.230 nan 0.000 0.432 284 C N 0.097 119.205 119.300 -0.319 0.000 2.432 284 C HA -0.180 4.281 4.460 0.001 0.000 0.277 284 C C 2.962 177.556 174.990 -0.659 0.000 1.249 284 C CA 0.734 59.422 59.018 -0.549 0.000 1.725 284 C CB -0.521 27.002 27.740 -0.362 0.000 2.028 284 C HN 0.523 nan 8.230 nan 0.000 0.477 285 Q N 0.432 119.942 119.800 -0.482 0.000 2.119 285 Q HA -0.055 4.285 4.340 0.001 0.000 0.201 285 Q C 2.258 178.227 176.000 -0.052 0.000 0.972 285 Q CA 1.411 57.056 55.803 -0.263 0.000 0.847 285 Q CB -0.621 27.783 28.738 -0.557 0.000 0.903 285 Q HN 0.712 nan 8.270 nan 0.000 0.433 286 L N 0.062 121.212 121.223 -0.123 0.000 2.046 286 L HA -0.188 4.152 4.340 0.001 0.000 0.208 286 L C 2.638 179.493 176.870 -0.025 0.000 1.077 286 L CA 1.238 56.106 54.840 0.047 0.000 0.747 286 L CB -0.329 41.742 42.059 0.021 0.000 0.896 286 L HN 0.174 nan 8.230 nan 0.000 0.432 287 R N -0.690 119.640 120.500 -0.284 0.000 2.075 287 R HA -0.127 4.213 4.340 0.001 0.000 0.232 287 R C 2.347 178.636 176.300 -0.018 0.000 1.126 287 R CA 1.444 57.296 56.100 -0.414 0.000 0.963 287 R CB -0.401 29.267 30.300 -1.053 0.000 0.858 287 R HN 0.266 nan 8.270 nan 0.000 0.435 288 F N 1.078 121.047 119.950 0.032 0.000 2.171 288 F HA -0.241 4.287 4.527 0.001 0.000 0.300 288 F C 2.528 178.567 175.800 0.397 0.000 1.090 288 F CA 0.662 58.770 58.000 0.180 0.000 1.293 288 F CB -0.233 38.720 39.000 -0.078 0.000 1.013 288 F HN 0.195 nan 8.300 nan 0.000 0.486 289 N N 0.544 119.607 118.700 0.605 0.000 2.205 289 N HA -0.193 4.547 4.740 0.001 0.000 0.186 289 N C 1.825 177.553 175.510 0.363 0.000 1.015 289 N CA 1.930 55.340 53.050 0.600 0.000 0.862 289 N CB -0.163 38.671 38.487 0.578 0.000 0.986 289 N HN 0.321 nan 8.380 nan 0.000 0.429 290 T N -1.554 113.065 114.554 0.109 0.000 3.007 290 T HA -0.055 4.296 4.350 0.001 0.000 0.270 290 T C 1.703 176.494 174.700 0.152 0.000 1.107 290 T CA 1.261 63.327 62.100 -0.055 0.000 1.118 290 T CB -0.359 68.366 68.868 -0.239 0.000 0.889 290 T HN 0.107 nan 8.240 nan 0.000 0.506 291 V N -2.661 117.446 119.914 0.322 0.000 3.376 291 V HA 0.511 4.632 4.120 0.001 0.000 0.313 291 V C 0.255 176.515 176.094 0.277 0.000 1.393 291 V CA -1.219 61.260 62.300 0.298 0.000 1.125 291 V CB -1.332 30.734 31.823 0.405 0.000 1.037 291 V HN 0.302 nan 8.190 nan 0.000 0.440 292 F N 3.199 123.194 119.950 0.076 0.000 2.427 292 F HA 0.523 5.050 4.527 0.001 0.000 0.352 292 F C 0.334 176.005 175.800 -0.216 0.000 1.100 292 F CA -1.090 56.762 58.000 -0.247 0.000 1.191 292 F CB 0.749 39.547 39.000 -0.337 0.000 1.128 292 F HN 0.162 nan 8.300 nan 0.000 0.533 293 N N 4.929 123.091 118.700 -0.897 0.000 2.485 293 N HA 0.274 5.015 4.740 0.001 0.000 0.243 293 N C 0.396 175.229 175.510 -1.129 0.000 0.987 293 N CA 0.271 52.903 53.050 -0.697 0.000 0.940 293 N CB 1.534 39.767 38.487 -0.422 0.000 1.122 293 N HN 0.809 nan 8.380 nan 0.000 0.509 294 A N 3.835 126.179 122.820 -0.794 0.000 2.015 294 A HA -0.083 4.238 4.320 0.001 0.000 0.219 294 A C 1.655 179.177 177.584 -0.103 0.000 1.163 294 A CA 0.969 52.699 52.037 -0.512 0.000 0.646 294 A CB -0.064 18.914 19.000 -0.036 0.000 0.806 294 A HN 0.704 nan 8.150 nan 0.000 0.448 295 E N 0.117 120.242 120.200 -0.126 0.000 2.106 295 E HA -0.129 4.222 4.350 0.001 0.000 0.192 295 E C 1.869 178.436 176.600 -0.056 0.000 0.984 295 E CA 1.806 58.192 56.400 -0.023 0.000 0.806 295 E CB -0.954 28.723 29.700 -0.039 0.000 0.750 295 E HN 0.764 nan 8.360 nan 0.000 0.458 296 T N -3.088 111.366 114.554 -0.166 0.000 3.054 296 T HA 0.376 4.726 4.350 0.001 0.000 0.255 296 T C 1.321 175.907 174.700 -0.191 0.000 1.035 296 T CA 0.407 62.415 62.100 -0.153 0.000 0.941 296 T CB 0.305 69.083 68.868 -0.149 0.000 1.026 296 T HN 0.243 nan 8.240 nan 0.000 0.533 297 G N 1.570 110.185 108.800 -0.308 0.000 2.295 297 G HA2 -0.170 3.791 3.960 0.001 0.000 0.287 297 G HA3 -0.170 3.791 3.960 0.001 0.000 0.287 297 G C 0.084 174.784 174.900 -0.333 0.000 1.055 297 G CA 0.547 45.484 45.100 -0.271 0.000 0.922 297 G HN 1.284 nan 8.290 nan 0.000 0.503 298 T N -1.720 112.507 114.554 -0.546 0.000 2.912 298 T HA 0.566 4.917 4.350 0.001 0.000 0.299 298 T C -0.434 174.089 174.700 -0.295 0.000 1.052 298 T CA -0.858 61.072 62.100 -0.284 0.000 0.996 298 T CB 1.265 70.073 68.868 -0.099 0.000 1.070 298 T HN 0.448 nan 8.240 nan 0.000 0.465 299 W N 3.215 124.595 121.300 0.133 0.000 2.342 299 W HA 0.340 5.001 4.660 0.001 0.000 0.310 299 W C 0.060 176.602 176.519 0.038 0.000 1.128 299 W CA -0.577 56.841 57.345 0.122 0.000 1.322 299 W CB 0.542 30.007 29.460 0.009 0.000 1.251 299 W HN 0.762 nan 8.180 nan 0.000 0.439 300 E N 2.489 122.783 120.200 0.156 0.000 1.963 300 E HA 0.161 4.512 4.350 0.001 0.000 0.274 300 E C -0.460 176.169 176.600 0.048 0.000 1.061 300 E CA -0.171 56.263 56.400 0.056 0.000 0.847 300 E CB 0.383 30.094 29.700 0.020 0.000 1.083 300 E HN 0.165 nan 8.360 nan 0.000 0.402 301 C N 3.980 123.212 119.300 -0.113 0.000 2.364 301 C HA 0.467 4.928 4.460 0.001 0.000 0.405 301 C C 1.382 176.219 174.990 -0.254 0.000 1.122 301 C CA -0.274 58.439 59.018 -0.510 0.000 1.601 301 C CB -1.341 25.724 27.740 -1.125 0.000 1.601 301 C HN 1.071 nan 8.230 nan 0.000 0.509 302 G N 3.053 111.902 108.800 0.082 0.000 2.596 302 G HA2 -0.310 3.650 3.960 0.001 0.000 0.304 302 G HA3 -0.310 3.650 3.960 0.001 0.000 0.304 302 G C 0.974 175.901 174.900 0.046 0.000 1.189 302 G CA 0.463 45.647 45.100 0.140 0.000 0.986 302 G HN 0.566 nan 8.290 nan 0.000 0.548 303 R N -0.056 120.481 120.500 0.061 0.000 2.307 303 R HA 0.324 4.664 4.340 0.001 0.000 0.199 303 R C 0.834 177.119 176.300 -0.024 0.000 1.000 303 R CA 0.167 56.286 56.100 0.033 0.000 1.023 303 R CB -0.119 30.223 30.300 0.071 0.000 0.908 303 R HN 0.357 nan 8.270 nan 0.000 0.473 304 L N 0.271 121.439 121.223 -0.091 0.000 2.325 304 L HA 0.327 4.667 4.340 0.001 0.000 0.278 304 L C -0.332 176.336 176.870 -0.337 0.000 1.023 304 L CA -0.403 54.290 54.840 -0.245 0.000 0.811 304 L CB 2.110 44.002 42.059 -0.279 0.000 1.249 304 L HN -0.112 nan 8.230 nan 0.000 0.431 305 S N 1.222 116.653 115.700 -0.449 0.000 2.547 305 S HA 0.595 5.066 4.470 0.001 0.000 0.281 305 S C -1.462 172.852 174.600 -0.476 0.000 1.118 305 S CA -0.541 57.463 58.200 -0.327 0.000 0.947 305 S CB 1.320 64.433 63.200 -0.144 0.000 1.053 305 S HN 0.267 nan 8.310 nan 0.000 0.482 306 Y N 0.717 121.063 120.300 0.078 0.000 2.345 306 Y HA 0.498 5.049 4.550 0.001 0.000 0.331 306 Y C 0.149 176.174 175.900 0.209 0.000 0.959 306 Y CA -0.854 57.328 58.100 0.137 0.000 1.204 306 Y CB 1.200 39.736 38.460 0.126 0.000 1.135 306 Y HN 0.645 nan 8.280 nan 0.000 0.477 307 C N 5.984 125.420 119.300 0.227 0.000 2.303 307 C HA 0.581 5.042 4.460 0.001 0.000 0.326 307 C C -0.256 174.837 174.990 0.172 0.000 1.285 307 C CA -0.929 58.175 59.018 0.144 0.000 1.675 307 C CB -0.748 27.020 27.740 0.046 0.000 2.289 307 C HN 0.750 nan 8.230 nan 0.000 0.512 308 L N 5.525 126.852 121.223 0.172 0.000 2.490 308 L HA 0.211 4.551 4.340 0.001 0.000 0.274 308 L C 0.741 177.668 176.870 0.095 0.000 1.201 308 L CA 1.055 56.005 54.840 0.182 0.000 0.869 308 L CB 0.294 42.469 42.059 0.193 0.000 1.123 308 L HN 0.647 nan 8.230 nan 0.000 0.484 309 E N 3.586 123.839 120.200 0.087 0.000 2.105 309 E HA 0.100 4.450 4.350 0.001 0.000 0.285 309 E C -0.932 175.679 176.600 0.018 0.000 1.055 309 E CA -0.483 55.940 56.400 0.038 0.000 0.843 309 E CB 0.615 30.335 29.700 0.033 0.000 1.067 309 E HN 0.410 nan 8.360 nan 0.000 0.398 310 D N 3.361 123.750 120.400 -0.018 0.000 2.339 310 D HA 0.061 4.702 4.640 0.001 0.000 0.241 310 D C 0.600 176.875 176.300 -0.041 0.000 1.183 310 D CA 0.220 54.189 54.000 -0.052 0.000 0.859 310 D CB 1.268 42.002 40.800 -0.110 0.000 1.067 310 D HN 0.421 nan 8.370 nan 0.000 0.484 311 T N -1.576 112.961 114.554 -0.029 0.000 2.780 311 T HA 0.595 4.946 4.350 0.001 0.000 0.263 311 T C 0.308 174.995 174.700 -0.022 0.000 0.993 311 T CA -0.907 61.181 62.100 -0.021 0.000 1.010 311 T CB 0.647 69.511 68.868 -0.007 0.000 1.642 311 T HN 0.203 nan 8.240 nan 0.000 0.587 312 A N -0.281 122.531 122.820 -0.012 0.000 2.496 312 A HA 0.543 4.864 4.320 0.001 0.000 0.278 312 A C 1.337 178.919 177.584 -0.003 0.000 1.137 312 A CA 0.353 52.385 52.037 -0.009 0.000 0.805 312 A CB -1.661 17.337 19.000 -0.004 0.000 1.077 312 A HN 1.961 nan 8.150 nan 0.000 0.513 313 G N 1.430 110.227 108.800 -0.005 0.000 3.006 313 G HA2 0.373 4.333 3.960 0.001 0.000 0.195 313 G HA3 0.373 4.333 3.960 0.001 0.000 0.195 313 G C 1.434 176.336 174.900 0.003 0.000 1.034 313 G CA 0.768 45.871 45.100 0.006 0.000 0.807 313 G HN 2.692 nan 8.290 nan 0.000 0.469 314 G N -0.074 108.709 108.800 -0.030 0.000 2.645 314 G HA2 -0.064 3.897 3.960 0.001 0.000 0.246 314 G HA3 -0.064 3.897 3.960 0.001 0.000 0.246 314 G C 0.739 175.609 174.900 -0.051 0.000 1.322 314 G CA 0.401 45.456 45.100 -0.075 0.000 0.898 314 G HN 0.996 nan 8.290 nan 0.000 0.573 315 F N 0.118 120.029 119.950 -0.065 0.000 2.048 315 F HA -0.221 4.307 4.527 0.001 0.000 0.296 315 F C 3.149 178.905 175.800 -0.074 0.000 1.109 315 F CA 2.896 60.825 58.000 -0.118 0.000 1.214 315 F CB -0.762 38.147 39.000 -0.151 0.000 0.963 315 F HN 0.452 nan 8.300 nan 0.000 0.491 316 Q N -0.213 119.688 119.800 0.168 0.000 2.268 316 Q HA -0.255 4.086 4.340 0.001 0.000 0.210 316 Q C 2.183 178.228 176.000 0.075 0.000 0.988 316 Q CA 1.790 57.648 55.803 0.092 0.000 0.883 316 Q CB -0.574 28.203 28.738 0.065 0.000 0.911 316 Q HN 0.611 nan 8.270 nan 0.000 0.430 317 Q N -0.665 119.173 119.800 0.064 0.000 2.062 317 Q HA -0.047 4.294 4.340 0.001 0.000 0.196 317 Q C 1.886 177.931 176.000 0.074 0.000 0.967 317 Q CA 0.650 56.485 55.803 0.054 0.000 0.832 317 Q CB 0.029 28.787 28.738 0.032 0.000 0.899 317 Q HN 0.403 nan 8.270 nan 0.000 0.442 318 L N 0.648 121.920 121.223 0.082 0.000 2.093 318 L HA -0.154 4.187 4.340 0.001 0.000 0.208 318 L C 2.272 179.241 176.870 0.164 0.000 1.085 318 L CA 0.674 55.590 54.840 0.127 0.000 0.755 318 L CB -0.257 41.877 42.059 0.126 0.000 0.904 318 L HN 0.296 nan 8.230 nan 0.000 0.435 319 L N -0.301 121.007 121.223 0.142 0.000 2.549 319 L HA -0.189 4.152 4.340 0.001 0.000 0.230 319 L C 2.229 179.175 176.870 0.126 0.000 1.162 319 L CA 0.574 55.498 54.840 0.140 0.000 0.834 319 L CB -0.335 41.779 42.059 0.091 0.000 0.947 319 L HN 0.348 nan 8.230 nan 0.000 0.452 320 L N -0.678 120.613 121.223 0.112 0.000 2.156 320 L HA -0.075 4.266 4.340 0.001 0.000 0.208 320 L C 1.103 178.041 176.870 0.113 0.000 1.095 320 L CA 0.303 55.200 54.840 0.095 0.000 0.770 320 L CB -0.135 41.969 42.059 0.075 0.000 0.914 320 L HN 0.133 nan 8.230 nan 0.000 0.439 321 E N 0.447 120.733 120.200 0.143 0.000 2.180 321 E HA 0.087 4.438 4.350 0.001 0.000 0.283 321 E C -1.725 174.996 176.600 0.203 0.000 1.061 321 E CA -2.045 54.456 56.400 0.168 0.000 0.861 321 E CB 1.212 31.027 29.700 0.191 0.000 1.056 321 E HN -0.102 nan 8.360 nan 0.000 0.407 322 P HA -0.238 nan 4.420 nan 0.000 0.215 322 P C 1.095 178.538 177.300 0.238 0.000 1.163 322 P CA 1.329 64.546 63.100 0.195 0.000 0.894 322 P CB 0.038 31.835 31.700 0.161 0.000 0.791 323 M N -1.724 118.020 119.600 0.240 0.000 2.159 323 M HA -0.099 4.382 4.480 0.001 0.000 0.263 323 M C 1.710 178.211 176.300 0.334 0.000 1.063 323 M CA 1.679 57.096 55.300 0.194 0.000 1.110 323 M CB -1.312 31.336 32.600 0.080 0.000 1.374 323 M HN -0.186 nan 8.290 nan 0.000 0.411 324 L N 0.016 121.453 121.223 0.358 0.000 2.056 324 L HA -0.169 4.172 4.340 0.001 0.000 0.207 324 L C 2.358 179.513 176.870 0.475 0.000 1.078 324 L CA 1.845 56.941 54.840 0.427 0.000 0.749 324 L CB -1.075 41.221 42.059 0.396 0.000 0.901 324 L HN 0.380 nan 8.230 nan 0.000 0.433 325 K N -1.308 119.316 120.400 0.375 0.000 2.097 325 K HA -0.240 4.081 4.320 0.001 0.000 0.206 325 K C 2.329 179.103 176.600 0.291 0.000 1.049 325 K CA 1.371 57.854 56.287 0.326 0.000 0.933 325 K CB -0.310 32.322 32.500 0.220 0.000 0.717 325 K HN 0.177 nan 8.250 nan 0.000 0.442 326 F N 1.768 121.791 119.950 0.122 0.000 2.095 326 F HA -0.272 4.255 4.527 0.001 0.000 0.298 326 F C 2.342 178.138 175.800 -0.007 0.000 1.104 326 F CA 1.756 59.767 58.000 0.018 0.000 1.232 326 F CB -0.219 38.735 39.000 -0.077 0.000 0.987 326 F HN 0.193 nan 8.300 nan 0.000 0.475 327 H N -1.349 117.844 119.070 0.206 0.000 2.353 327 H HA -0.173 4.384 4.556 0.001 0.000 0.300 327 H C 2.228 177.507 175.328 -0.082 0.000 1.090 327 H CA 2.286 58.299 56.048 -0.058 0.000 1.327 327 H CB -0.835 28.652 29.762 -0.459 0.000 1.383 327 H HN 0.378 nan 8.280 nan 0.000 0.508 328 Y N 0.187 120.619 120.300 0.219 0.000 2.200 328 Y HA -0.167 4.383 4.550 0.001 0.000 0.290 328 Y C 2.988 178.941 175.900 0.088 0.000 1.137 328 Y CA 0.862 59.107 58.100 0.242 0.000 1.163 328 Y CB -0.180 38.417 38.460 0.229 0.000 0.988 328 Y HN 0.060 nan 8.280 nan 0.000 0.518 329 M N -1.179 118.503 119.600 0.136 0.000 2.117 329 M HA -0.194 4.286 4.480 0.001 0.000 0.262 329 M C 2.136 178.374 176.300 -0.103 0.000 1.065 329 M CA 1.400 56.693 55.300 -0.012 0.000 1.114 329 M CB -0.405 32.144 32.600 -0.085 0.000 1.361 329 M HN 0.312 nan 8.290 nan 0.000 0.408 330 L N 0.574 121.656 121.223 -0.235 0.000 2.056 330 L HA -0.136 4.204 4.340 0.001 0.000 0.207 330 L C 2.269 179.126 176.870 -0.021 0.000 1.078 330 L CA 1.913 56.609 54.840 -0.240 0.000 0.749 330 L CB -0.639 41.183 42.059 -0.395 0.000 0.901 330 L HN 0.061 nan 8.230 nan 0.000 0.433 331 K N 0.187 120.649 120.400 0.104 0.000 2.097 331 K HA -0.227 4.094 4.320 0.001 0.000 0.206 331 K C 2.221 178.896 176.600 0.124 0.000 1.049 331 K CA 1.636 58.036 56.287 0.189 0.000 0.933 331 K CB -0.283 32.373 32.500 0.261 0.000 0.717 331 K HN 0.273 nan 8.250 nan 0.000 0.442 332 K N 0.093 120.551 120.400 0.096 0.000 2.360 332 K HA -0.049 4.271 4.320 0.001 0.000 0.201 332 K C 1.428 178.056 176.600 0.047 0.000 1.046 332 K CA 0.880 57.210 56.287 0.072 0.000 0.945 332 K CB -0.007 32.528 32.500 0.059 0.000 0.750 332 K HN 0.178 nan 8.250 nan 0.000 0.464 333 L N 0.715 121.946 121.223 0.013 0.000 2.552 333 L HA -0.025 4.315 4.340 0.001 0.000 0.227 333 L C 0.205 177.065 176.870 -0.017 0.000 1.146 333 L CA 0.336 55.166 54.840 -0.017 0.000 0.858 333 L CB -0.278 41.731 42.059 -0.084 0.000 0.969 333 L HN 0.281 nan 8.230 nan 0.000 0.451 334 Q N 1.071 120.895 119.800 0.039 0.000 2.443 334 Q HA -0.190 4.151 4.340 0.001 0.000 0.337 334 Q C -0.401 175.631 176.000 0.054 0.000 1.401 334 Q CA 0.256 56.110 55.803 0.085 0.000 0.943 334 Q CB -1.554 27.246 28.738 0.103 0.000 1.177 334 Q HN 0.484 nan 8.270 nan 0.000 0.394 335 L N 0.427 121.654 121.223 0.007 0.000 2.452 335 L HA 0.210 4.551 4.340 0.001 0.000 0.267 335 L C 1.067 178.069 176.870 0.221 0.000 1.188 335 L CA -0.153 54.633 54.840 -0.089 0.000 0.821 335 L CB 0.350 42.113 42.059 -0.493 0.000 1.102 335 L HN 0.323 nan 8.230 nan 0.000 0.470 336 H N 0.581 119.695 119.070 0.074 0.000 2.508 336 H HA 0.081 4.637 4.556 0.001 0.000 0.358 336 H C 0.407 175.853 175.328 0.196 0.000 1.212 336 H CA -1.013 55.122 56.048 0.144 0.000 1.356 336 H CB 1.499 31.356 29.762 0.158 0.000 1.525 336 H HN 0.571 nan 8.280 nan 0.000 0.578 337 E N 1.752 122.136 120.200 0.307 0.000 2.085 337 E HA -0.196 4.155 4.350 0.001 0.000 0.194 337 E C 1.703 178.401 176.600 0.163 0.000 0.994 337 E CA 1.312 57.858 56.400 0.244 0.000 0.801 337 E CB -0.071 29.712 29.700 0.138 0.000 0.743 337 E HN 0.627 nan 8.360 nan 0.000 0.453 338 E N 1.015 121.242 120.200 0.045 0.000 2.085 338 E HA -0.180 4.170 4.350 0.001 0.000 0.194 338 E C 2.002 178.476 176.600 -0.210 0.000 0.994 338 E CA 1.293 57.596 56.400 -0.162 0.000 0.801 338 E CB -0.135 29.247 29.700 -0.531 0.000 0.743 338 E HN 0.376 nan 8.360 nan 0.000 0.453 339 E N -0.663 119.415 120.200 -0.204 0.000 2.106 339 E HA -0.159 4.192 4.350 0.001 0.000 0.192 339 E C 1.794 178.335 176.600 -0.098 0.000 0.984 339 E CA 0.802 57.094 56.400 -0.180 0.000 0.806 339 E CB -0.174 29.409 29.700 -0.196 0.000 0.750 339 E HN 0.363 nan 8.360 nan 0.000 0.458 340 Y N 0.157 120.441 120.300 -0.027 0.000 2.145 340 Y HA -0.217 4.333 4.550 0.001 0.000 0.286 340 Y C 2.433 178.302 175.900 -0.052 0.000 1.145 340 Y CA 0.918 59.007 58.100 -0.017 0.000 1.148 340 Y CB -0.212 38.258 38.460 0.016 0.000 0.981 340 Y HN -0.054 nan 8.280 nan 0.000 0.507 341 V N 0.116 120.105 119.914 0.126 0.000 2.515 341 V HA -0.251 3.869 4.120 0.001 0.000 0.250 341 V C 1.954 178.077 176.094 0.049 0.000 1.058 341 V CA 1.595 63.933 62.300 0.065 0.000 1.064 341 V CB -0.424 31.473 31.823 0.124 0.000 0.675 341 V HN 0.411 nan 8.190 nan 0.000 0.461 342 L N -1.283 119.952 121.223 0.020 0.000 2.093 342 L HA -0.174 4.166 4.340 0.001 0.000 0.208 342 L C 2.515 179.385 176.870 0.000 0.000 1.085 342 L CA 1.762 56.607 54.840 0.009 0.000 0.755 342 L CB -0.367 41.711 42.059 0.031 0.000 0.904 342 L HN 0.314 nan 8.230 nan 0.000 0.435 343 M N -1.002 118.601 119.600 0.005 0.000 2.117 343 M HA -0.251 4.229 4.480 0.001 0.000 0.262 343 M C 2.328 178.625 176.300 -0.006 0.000 1.065 343 M CA 1.780 57.085 55.300 0.007 0.000 1.114 343 M CB -0.288 32.313 32.600 0.001 0.000 1.361 343 M HN 0.269 nan 8.290 nan 0.000 0.408 344 Q N -0.171 119.609 119.800 -0.033 0.000 2.084 344 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 344 Q C 2.233 178.232 176.000 -0.002 0.000 0.978 344 Q CA 1.700 57.455 55.803 -0.080 0.000 0.844 344 Q CB -0.329 28.244 28.738 -0.275 0.000 0.898 344 Q HN 0.590 nan 8.270 nan 0.000 0.426 345 A N 0.958 123.759 122.820 -0.032 0.000 1.902 345 A HA -0.171 4.150 4.320 0.001 0.000 0.217 345 A C 2.055 179.603 177.584 -0.059 0.000 1.181 345 A CA 1.158 53.075 52.037 -0.200 0.000 0.623 345 A CB -0.641 17.777 19.000 -0.971 0.000 0.818 345 A HN 0.303 nan 8.150 nan 0.000 0.443 346 I N -0.506 120.049 120.570 -0.025 0.000 2.226 346 I HA -0.226 3.945 4.170 0.001 0.000 0.245 346 I C 2.865 179.053 176.117 0.117 0.000 1.100 346 I CA 1.569 62.939 61.300 0.117 0.000 1.374 346 I CB -0.226 37.841 38.000 0.111 0.000 1.057 346 I HN 0.455 nan 8.210 nan 0.000 0.413 347 S N 0.996 116.730 115.700 0.055 0.000 2.368 347 S HA -0.170 4.300 4.470 0.001 0.000 0.224 347 S C 2.040 176.652 174.600 0.020 0.000 1.029 347 S CA 1.100 59.319 58.200 0.030 0.000 0.988 347 S CB -0.319 62.875 63.200 -0.009 0.000 0.838 347 S HN 0.318 nan 8.310 nan 0.000 0.462 348 L N 0.850 122.070 121.223 -0.005 0.000 1.989 348 L HA 0.192 4.533 4.340 0.001 0.000 0.211 348 L C 0.622 177.401 176.870 -0.152 0.000 1.071 348 L CA 1.765 56.528 54.840 -0.128 0.000 0.749 348 L CB -0.918 40.997 42.059 -0.239 0.000 0.890 348 L HN 0.380 nan 8.230 nan 0.000 0.431 349 F N 0.502 120.510 119.950 0.096 0.000 2.733 349 F HA 0.242 4.770 4.527 0.001 0.000 0.344 349 F C 0.861 176.736 175.800 0.125 0.000 1.179 349 F CA -0.227 57.868 58.000 0.159 0.000 1.316 349 F CB -0.729 38.417 39.000 0.243 0.000 1.577 349 F HN -0.120 nan 8.300 nan 0.000 0.591 350 S N 3.668 119.473 115.700 0.175 0.000 2.411 350 S HA 0.133 4.604 4.470 0.001 0.000 0.294 350 S C -1.173 173.497 174.600 0.115 0.000 1.115 350 S CA -1.056 57.218 58.200 0.124 0.000 1.071 350 S CB 0.959 64.198 63.200 0.066 0.000 0.967 350 S HN 0.241 nan 8.310 nan 0.000 0.488 351 P HA -0.107 nan 4.420 nan 0.000 0.222 351 P C 0.180 177.409 177.300 -0.119 0.000 1.147 351 P CA 0.980 64.122 63.100 0.070 0.000 0.790 351 P CB -0.085 31.645 31.700 0.050 0.000 0.780 352 D N -1.434 118.908 120.400 -0.096 0.000 2.370 352 D HA 0.026 4.666 4.640 0.001 0.000 0.230 352 D C 0.479 176.740 176.300 -0.066 0.000 1.143 352 D CA -0.262 53.645 54.000 -0.155 0.000 0.834 352 D CB -0.305 40.437 40.800 -0.096 0.000 0.944 352 D HN -0.074 nan 8.370 nan 0.000 0.504 353 R N 1.949 122.455 120.500 0.010 0.000 2.441 353 R HA 0.310 4.650 4.340 0.001 0.000 0.284 353 R C -2.249 174.105 176.300 0.090 0.000 1.070 353 R CA -2.050 54.075 56.100 0.043 0.000 1.047 353 R CB -0.248 30.082 30.300 0.050 0.000 1.016 353 R HN 0.192 nan 8.270 nan 0.000 0.477 354 P HA 0.036 nan 4.420 nan 0.000 0.271 354 P C 0.516 177.857 177.300 0.068 0.000 1.216 354 P CA 0.345 63.486 63.100 0.069 0.000 0.771 354 P CB 0.715 32.432 31.700 0.028 0.000 0.864 355 G N 1.386 110.231 108.800 0.074 0.000 2.195 355 G HA2 -0.204 3.756 3.960 0.001 0.000 0.246 355 G HA3 -0.204 3.756 3.960 0.001 0.000 0.246 355 G C -0.025 174.855 174.900 -0.034 0.000 0.984 355 G CA -0.094 45.014 45.100 0.013 0.000 0.633 355 G HN 0.535 nan 8.290 nan 0.000 0.525 356 V N 2.133 122.052 119.914 0.008 0.000 2.508 356 V HA 0.397 4.518 4.120 0.001 0.000 0.281 356 V C 1.752 177.441 176.094 -0.675 0.000 1.041 356 V CA 0.373 62.573 62.300 -0.166 0.000 1.016 356 V CB 1.348 33.268 31.823 0.162 0.000 0.984 356 V HN 0.298 nan 8.190 nan 0.000 0.478 357 L N 2.835 123.814 121.223 -0.407 0.000 2.316 357 L HA 0.121 4.462 4.340 0.001 0.000 0.207 357 L C 1.511 178.190 176.870 -0.319 0.000 1.070 357 L CA 0.374 54.987 54.840 -0.378 0.000 0.820 357 L CB -0.154 41.795 42.059 -0.184 0.000 0.992 357 L HN 0.562 nan 8.230 nan 0.000 0.466 358 Q N 0.540 120.226 119.800 -0.191 0.000 2.404 358 Q HA 0.007 4.347 4.340 0.001 0.000 0.272 358 Q C 0.944 176.962 176.000 0.030 0.000 0.939 358 Q CA 0.105 55.871 55.803 -0.062 0.000 0.945 358 Q CB -0.093 28.632 28.738 -0.022 0.000 1.195 358 Q HN 0.439 nan 8.270 nan 0.000 0.415 359 H N -0.187 118.901 119.070 0.030 0.000 2.460 359 H HA -0.144 4.412 4.556 0.001 0.000 0.297 359 H C 1.977 177.332 175.328 0.045 0.000 1.103 359 H CA 1.223 57.295 56.048 0.040 0.000 1.292 359 H CB 0.279 30.058 29.762 0.029 0.000 1.376 359 H HN 0.198 nan 8.280 nan 0.000 0.531 360 R N 0.687 121.278 120.500 0.152 0.000 2.061 360 R HA -0.061 4.280 4.340 0.001 0.000 0.230 360 R C 2.361 178.708 176.300 0.080 0.000 1.140 360 R CA 1.264 57.420 56.100 0.094 0.000 0.940 360 R CB -0.799 29.537 30.300 0.060 0.000 0.839 360 R HN 0.080 nan 8.270 nan 0.000 0.429 361 V N 0.042 120.001 119.914 0.075 0.000 2.343 361 V HA -0.204 3.917 4.120 0.001 0.000 0.247 361 V C 2.343 178.500 176.094 0.105 0.000 1.051 361 V CA 1.730 64.072 62.300 0.070 0.000 1.036 361 V CB -0.427 31.437 31.823 0.068 0.000 0.654 361 V HN 0.175 nan 8.190 nan 0.000 0.451 362 V N 0.575 120.588 119.914 0.164 0.000 2.343 362 V HA -0.313 3.807 4.120 0.001 0.000 0.247 362 V C 2.329 178.540 176.094 0.195 0.000 1.051 362 V CA 2.496 64.947 62.300 0.252 0.000 1.036 362 V CB -0.713 31.276 31.823 0.276 0.000 0.654 362 V HN 0.649 nan 8.190 nan 0.000 0.451 363 D N -0.717 119.766 120.400 0.140 0.000 2.144 363 D HA -0.186 4.455 4.640 0.001 0.000 0.199 363 D C 2.260 178.595 176.300 0.059 0.000 0.984 363 D CA 1.076 55.135 54.000 0.098 0.000 0.834 363 D CB -0.009 40.834 40.800 0.072 0.000 0.955 363 D HN 0.361 nan 8.370 nan 0.000 0.465 364 Q N -0.219 119.600 119.800 0.033 0.000 2.119 364 Q HA -0.064 4.276 4.340 0.001 0.000 0.201 364 Q C 2.556 178.498 176.000 -0.096 0.000 0.972 364 Q CA 0.628 56.417 55.803 -0.022 0.000 0.847 364 Q CB -0.222 28.502 28.738 -0.024 0.000 0.903 364 Q HN 0.436 nan 8.270 nan 0.000 0.433 365 L N 0.479 121.639 121.223 -0.104 0.000 2.027 365 L HA -0.184 4.157 4.340 0.001 0.000 0.206 365 L C 2.750 179.514 176.870 -0.177 0.000 1.074 365 L CA 1.192 55.846 54.840 -0.310 0.000 0.745 365 L CB -0.480 41.367 42.059 -0.354 0.000 0.898 365 L HN 0.256 nan 8.230 nan 0.000 0.433 366 Q N 0.338 120.194 119.800 0.093 0.000 2.096 366 Q HA -0.305 4.036 4.340 0.001 0.000 0.204 366 Q C 2.137 178.220 176.000 0.137 0.000 0.982 366 Q CA 2.148 58.089 55.803 0.229 0.000 0.850 366 Q CB -0.034 28.835 28.738 0.218 0.000 0.901 366 Q HN 0.483 nan 8.270 nan 0.000 0.422 367 E N -0.584 119.645 120.200 0.048 0.000 2.085 367 E HA -0.251 4.100 4.350 0.001 0.000 0.194 367 E C 2.044 178.628 176.600 -0.026 0.000 0.994 367 E CA 1.271 57.690 56.400 0.031 0.000 0.801 367 E CB 0.109 29.813 29.700 0.005 0.000 0.743 367 E HN 0.369 nan 8.360 nan 0.000 0.453 368 Q N -0.325 119.379 119.800 -0.161 0.000 2.124 368 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 368 Q C 2.085 177.937 176.000 -0.247 0.000 0.977 368 Q CA 1.279 56.919 55.803 -0.271 0.000 0.850 368 Q CB -0.402 28.050 28.738 -0.475 0.000 0.901 368 Q HN 0.434 nan 8.270 nan 0.000 0.429 369 F N 0.640 120.522 119.950 -0.112 0.000 2.186 369 F HA -0.144 4.384 4.527 0.001 0.000 0.299 369 F C 2.413 178.229 175.800 0.027 0.000 1.090 369 F CA 0.680 58.643 58.000 -0.060 0.000 1.307 369 F CB -0.227 38.745 39.000 -0.048 0.000 1.019 369 F HN 0.069 nan 8.300 nan 0.000 0.489 370 A N 0.498 123.467 122.820 0.249 0.000 1.898 370 A HA -0.144 4.177 4.320 0.001 0.000 0.216 370 A C 2.141 179.806 177.584 0.134 0.000 1.181 370 A CA 1.449 53.665 52.037 0.299 0.000 0.620 370 A CB -1.016 18.180 19.000 0.326 0.000 0.819 370 A HN 0.382 nan 8.150 nan 0.000 0.442 371 I N -0.452 120.131 120.570 0.020 0.000 2.226 371 I HA -0.227 3.944 4.170 0.001 0.000 0.245 371 I C 2.542 178.604 176.117 -0.092 0.000 1.100 371 I CA 1.737 62.980 61.300 -0.095 0.000 1.374 371 I CB -0.512 37.443 38.000 -0.076 0.000 1.057 371 I HN 0.250 nan 8.210 nan 0.000 0.413 372 T N 1.100 115.644 114.554 -0.017 0.000 2.788 372 T HA -0.162 4.188 4.350 0.001 0.000 0.268 372 T C 1.823 176.565 174.700 0.070 0.000 1.044 372 T CA 1.198 63.315 62.100 0.029 0.000 1.139 372 T CB -0.266 68.641 68.868 0.065 0.000 0.867 372 T HN 0.180 nan 8.240 nan 0.000 0.454 373 L N 1.564 122.844 121.223 0.095 0.000 2.017 373 L HA 0.045 4.385 4.340 0.001 0.000 0.208 373 L C 2.314 179.218 176.870 0.055 0.000 1.073 373 L CA 1.903 56.829 54.840 0.142 0.000 0.745 373 L CB -0.633 41.588 42.059 0.270 0.000 0.894 373 L HN 0.072 nan 8.230 nan 0.000 0.432 374 K N -1.027 119.190 120.400 -0.304 0.000 2.063 374 K HA -0.164 4.157 4.320 0.001 0.000 0.208 374 K C 2.039 178.503 176.600 -0.226 0.000 1.048 374 K CA 1.749 57.655 56.287 -0.635 0.000 0.928 374 K CB -0.122 31.637 32.500 -1.235 0.000 0.713 374 K HN 0.418 nan 8.250 nan 0.000 0.442 375 S N -0.093 115.527 115.700 -0.134 0.000 2.368 375 S HA -0.166 4.305 4.470 0.001 0.000 0.224 375 S C 1.596 176.203 174.600 0.011 0.000 1.029 375 S CA 1.235 59.402 58.200 -0.055 0.000 0.988 375 S CB -0.488 62.694 63.200 -0.030 0.000 0.838 375 S HN 0.448 nan 8.310 nan 0.000 0.462 376 Y N 2.170 122.451 120.300 -0.033 0.000 2.128 376 Y HA -0.138 4.412 4.550 0.001 0.000 0.284 376 Y C 1.907 177.805 175.900 -0.003 0.000 1.154 376 Y CA 1.308 59.411 58.100 0.005 0.000 1.149 376 Y CB -0.417 38.064 38.460 0.035 0.000 0.976 376 Y HN 0.172 nan 8.280 nan 0.000 0.505 377 I N 0.141 120.804 120.570 0.155 0.000 2.226 377 I HA -0.304 3.867 4.170 0.001 0.000 0.245 377 I C 2.286 178.377 176.117 -0.044 0.000 1.100 377 I CA 1.830 63.166 61.300 0.060 0.000 1.374 377 I CB -0.428 37.638 38.000 0.109 0.000 1.057 377 I HN 0.301 nan 8.210 nan 0.000 0.413 378 E N -0.026 120.145 120.200 -0.049 0.000 2.110 378 E HA -0.221 4.130 4.350 0.001 0.000 0.193 378 E C 2.276 178.827 176.600 -0.080 0.000 0.988 378 E CA 1.546 57.910 56.400 -0.060 0.000 0.804 378 E CB -0.077 29.585 29.700 -0.064 0.000 0.745 378 E HN 0.542 nan 8.360 nan 0.000 0.458 379 C N 0.833 120.061 119.300 -0.120 0.000 2.464 379 C HA 0.042 4.503 4.460 0.001 0.000 0.278 379 C C 1.764 176.656 174.990 -0.163 0.000 1.375 379 C CA 0.244 59.181 59.018 -0.134 0.000 1.761 379 C CB -0.658 26.994 27.740 -0.146 0.000 1.944 379 C HN 0.422 nan 8.230 nan 0.000 0.509 380 N N 0.112 118.672 118.700 -0.233 0.000 2.181 380 N HA 0.072 4.813 4.740 0.001 0.000 0.207 380 N C 0.035 175.526 175.510 -0.033 0.000 1.182 380 N CA 0.130 53.074 53.050 -0.177 0.000 0.893 380 N CB 0.325 38.597 38.487 -0.359 0.000 1.032 380 N HN 0.577 nan 8.380 nan 0.000 0.513 381 R N 1.606 122.100 120.500 -0.010 0.000 2.724 381 R HA 0.268 4.609 4.340 0.001 0.000 0.284 381 R C -1.943 174.434 176.300 0.128 0.000 1.481 381 R CA -1.114 55.075 56.100 0.148 0.000 1.652 381 R CB 1.137 31.496 30.300 0.098 0.000 1.175 381 R HN 0.045 nan 8.270 nan 0.000 0.613 382 P HA -0.094 nan 4.420 nan 0.000 0.225 382 P C -0.237 177.031 177.300 -0.053 0.000 1.156 382 P CA 0.557 63.653 63.100 -0.007 0.000 0.787 382 P CB 0.457 32.148 31.700 -0.015 0.000 0.802 383 Q N 1.231 120.974 119.800 -0.096 0.000 2.283 383 Q HA 0.007 4.348 4.340 0.001 0.000 0.301 383 Q C -1.633 174.208 176.000 -0.266 0.000 1.063 383 Q CA -0.517 55.144 55.803 -0.237 0.000 0.952 383 Q CB -0.809 27.663 28.738 -0.443 0.000 1.166 383 Q HN 0.154 nan 8.270 nan 0.000 0.381 384 P HA -0.158 nan 4.420 nan 0.000 0.229 384 P C 0.145 177.360 177.300 -0.141 0.000 1.150 384 P CA 1.273 64.290 63.100 -0.138 0.000 0.765 384 P CB 0.261 31.905 31.700 -0.094 0.000 0.783 385 A N -1.638 121.034 122.820 -0.246 0.000 2.208 385 A HA -0.057 4.264 4.320 0.001 0.000 0.209 385 A C 1.019 178.586 177.584 -0.029 0.000 1.161 385 A CA 0.715 52.649 52.037 -0.172 0.000 0.782 385 A CB -1.094 17.776 19.000 -0.216 0.000 0.816 385 A HN 0.349 nan 8.150 nan 0.000 0.477 386 H N -0.903 118.154 119.070 -0.022 0.000 2.512 386 H HA 0.231 4.788 4.556 0.001 0.000 0.276 386 H C -0.079 175.217 175.328 -0.053 0.000 1.126 386 H CA -0.765 55.269 56.048 -0.023 0.000 1.060 386 H CB 0.347 30.091 29.762 -0.029 0.000 1.646 386 H HN 0.253 nan 8.280 nan 0.000 0.571 387 R N 0.544 121.032 120.500 -0.019 0.000 2.537 387 R HA 0.047 4.387 4.340 0.001 0.000 0.280 387 R C -0.299 175.926 176.300 -0.125 0.000 1.058 387 R CA 0.164 56.103 56.100 -0.269 0.000 1.057 387 R CB 0.124 30.137 30.300 -0.479 0.000 0.973 387 R HN 0.385 nan 8.270 nan 0.000 0.438 388 F N -0.335 119.659 119.950 0.073 0.000 2.953 388 F HA -0.292 4.236 4.527 0.001 0.000 0.292 388 F C 1.267 177.108 175.800 0.069 0.000 0.747 388 F CA -0.028 58.015 58.000 0.072 0.000 1.222 388 F CB -1.343 37.682 39.000 0.042 0.000 1.457 388 F HN 0.489 nan 8.300 nan 0.000 0.383 389 L N 0.453 121.789 121.223 0.189 0.000 2.012 389 L HA -0.186 4.155 4.340 0.001 0.000 0.210 389 L C 2.321 179.271 176.870 0.133 0.000 1.073 389 L CA 2.489 57.404 54.840 0.126 0.000 0.748 389 L CB -0.883 41.219 42.059 0.071 0.000 0.891 389 L HN 0.298 nan 8.230 nan 0.000 0.431 390 F N -0.244 119.736 119.950 0.050 0.000 2.091 390 F HA -0.258 4.270 4.527 0.001 0.000 0.299 390 F C 2.103 177.937 175.800 0.056 0.000 1.103 390 F CA 2.015 60.043 58.000 0.046 0.000 1.228 390 F CB -0.534 38.499 39.000 0.054 0.000 0.984 390 F HN 0.087 nan 8.300 nan 0.000 0.477 391 L N 0.073 121.257 121.223 -0.064 0.000 2.093 391 L HA -0.211 4.130 4.340 0.001 0.000 0.208 391 L C 2.536 179.318 176.870 -0.146 0.000 1.085 391 L CA 1.356 56.091 54.840 -0.174 0.000 0.755 391 L CB -0.740 41.346 42.059 0.045 0.000 0.904 391 L HN 0.090 nan 8.230 nan 0.000 0.435 392 K N 0.342 120.714 120.400 -0.047 0.000 2.026 392 K HA -0.145 4.175 4.320 0.001 0.000 0.208 392 K C 2.098 178.638 176.600 -0.099 0.000 1.048 392 K CA 1.378 57.635 56.287 -0.051 0.000 0.929 392 K CB -0.250 32.246 32.500 -0.006 0.000 0.713 392 K HN 0.278 nan 8.250 nan 0.000 0.439 393 I N 1.049 121.544 120.570 -0.126 0.000 2.179 393 I HA -0.296 3.874 4.170 0.001 0.000 0.242 393 I C 2.466 178.493 176.117 -0.150 0.000 1.088 393 I CA 1.038 62.258 61.300 -0.134 0.000 1.357 393 I CB -0.216 37.715 38.000 -0.115 0.000 1.051 393 I HN 0.161 nan 8.210 nan 0.000 0.409 394 M N 0.291 119.722 119.600 -0.282 0.000 2.159 394 M HA -0.166 4.315 4.480 0.001 0.000 0.263 394 M C 2.564 178.788 176.300 -0.127 0.000 1.063 394 M CA 1.913 57.058 55.300 -0.257 0.000 1.110 394 M CB -1.431 30.891 32.600 -0.462 0.000 1.374 394 M HN 0.307 nan 8.290 nan 0.000 0.411 395 A N -0.148 122.604 122.820 -0.114 0.000 1.930 395 A HA -0.103 4.218 4.320 0.001 0.000 0.217 395 A C 2.247 179.836 177.584 0.008 0.000 1.175 395 A CA 1.236 53.243 52.037 -0.050 0.000 0.627 395 A CB -0.484 18.485 19.000 -0.052 0.000 0.815 395 A HN 0.459 nan 8.150 nan 0.000 0.443 396 M N -0.649 118.960 119.600 0.015 0.000 2.175 396 M HA -0.066 4.415 4.480 0.001 0.000 0.264 396 M C 2.037 178.481 176.300 0.241 0.000 1.063 396 M CA 1.190 56.569 55.300 0.132 0.000 1.119 396 M CB -0.571 32.036 32.600 0.011 0.000 1.377 396 M HN 0.377 nan 8.290 nan 0.000 0.415 397 L N -0.651 120.640 121.223 0.112 0.000 2.141 397 L HA -0.161 4.179 4.340 0.001 0.000 0.209 397 L C 2.454 179.351 176.870 0.045 0.000 1.094 397 L CA 1.121 56.010 54.840 0.082 0.000 0.763 397 L CB -0.833 41.246 42.059 0.034 0.000 0.908 397 L HN 0.300 nan 8.230 nan 0.000 0.437 398 T N -0.568 114.006 114.554 0.033 0.000 2.777 398 T HA -0.172 4.179 4.350 0.001 0.000 0.266 398 T C 2.187 176.902 174.700 0.026 0.000 1.040 398 T CA 1.608 63.719 62.100 0.019 0.000 1.141 398 T CB -0.187 68.685 68.868 0.007 0.000 0.868 398 T HN 0.574 nan 8.240 nan 0.000 0.444 399 E N 1.306 121.541 120.200 0.059 0.000 2.072 399 E HA -0.038 4.313 4.350 0.001 0.000 0.191 399 E C 2.022 178.624 176.600 0.004 0.000 0.985 399 E CA 1.261 57.702 56.400 0.067 0.000 0.801 399 E CB -1.043 28.746 29.700 0.148 0.000 0.750 399 E HN 0.366 nan 8.360 nan 0.000 0.452 400 L N 0.487 121.680 121.223 -0.050 0.000 2.127 400 L HA -0.085 4.256 4.340 0.001 0.000 0.211 400 L C 2.511 179.317 176.870 -0.106 0.000 1.089 400 L CA 2.453 57.129 54.840 -0.273 0.000 0.757 400 L CB -0.462 41.366 42.059 -0.385 0.000 0.899 400 L HN 0.356 nan 8.230 nan 0.000 0.434 401 R N -1.480 118.995 120.500 -0.041 0.000 2.092 401 R HA -0.139 4.201 4.340 0.001 0.000 0.231 401 R C 2.557 178.844 176.300 -0.022 0.000 1.119 401 R CA 1.358 57.449 56.100 -0.015 0.000 0.970 401 R CB -0.295 30.002 30.300 -0.004 0.000 0.864 401 R HN 0.488 nan 8.270 nan 0.000 0.440 402 S N 0.030 115.718 115.700 -0.019 0.000 2.368 402 S HA -0.052 4.419 4.470 0.001 0.000 0.224 402 S C 1.868 176.453 174.600 -0.025 0.000 1.029 402 S CA 1.062 59.252 58.200 -0.016 0.000 0.988 402 S CB -0.131 63.070 63.200 0.001 0.000 0.838 402 S HN 0.345 nan 8.310 nan 0.000 0.462 403 I N 2.130 122.683 120.570 -0.028 0.000 2.286 403 I HA -0.156 4.015 4.170 0.001 0.000 0.248 403 I C 2.568 178.618 176.117 -0.112 0.000 1.115 403 I CA 1.208 62.498 61.300 -0.017 0.000 1.392 403 I CB -0.576 37.398 38.000 -0.044 0.000 1.065 403 I HN 0.381 nan 8.210 nan 0.000 0.418 404 N N 1.817 120.437 118.700 -0.133 0.000 2.043 404 N HA -0.192 4.548 4.740 0.001 0.000 0.193 404 N C 1.870 177.187 175.510 -0.322 0.000 1.037 404 N CA 2.182 55.028 53.050 -0.339 0.000 0.851 404 N CB -0.219 38.270 38.487 0.004 0.000 1.027 404 N HN 0.319 nan 8.380 nan 0.000 0.422 405 A N 0.485 123.216 122.820 -0.149 0.000 1.908 405 A HA -0.180 4.141 4.320 0.001 0.000 0.218 405 A C 2.187 179.692 177.584 -0.132 0.000 1.181 405 A CA 1.565 53.534 52.037 -0.114 0.000 0.627 405 A CB -0.810 18.152 19.000 -0.062 0.000 0.818 405 A HN 0.469 nan 8.150 nan 0.000 0.445 406 Q N -0.660 119.075 119.800 -0.109 0.000 2.079 406 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 406 Q C 1.903 177.805 176.000 -0.163 0.000 0.974 406 Q CA 1.693 57.440 55.803 -0.094 0.000 0.840 406 Q CB -0.420 28.303 28.738 -0.025 0.000 0.898 406 Q HN 0.862 nan 8.270 nan 0.000 0.430 407 H N -0.881 117.971 119.070 -0.364 0.000 2.428 407 H HA -0.025 4.532 4.556 0.001 0.000 0.296 407 H C 1.781 176.832 175.328 -0.461 0.000 1.062 407 H CA 1.515 57.297 56.048 -0.443 0.000 1.350 407 H CB 0.443 29.761 29.762 -0.739 0.000 1.403 407 H HN 0.263 nan 8.280 nan 0.000 0.533 408 T N 0.905 115.228 114.554 -0.384 0.000 2.867 408 T HA -0.133 4.218 4.350 0.001 0.000 0.268 408 T C 1.998 176.562 174.700 -0.227 0.000 1.057 408 T CA 0.993 62.880 62.100 -0.356 0.000 1.136 408 T CB -0.044 68.689 68.868 -0.225 0.000 0.874 408 T HN 0.473 nan 8.240 nan 0.000 0.466 409 Q N 0.617 120.308 119.800 -0.181 0.000 2.084 409 Q HA -0.054 4.287 4.340 0.001 0.000 0.202 409 Q C 2.622 178.538 176.000 -0.140 0.000 0.978 409 Q CA 1.148 56.871 55.803 -0.133 0.000 0.844 409 Q CB -0.170 28.502 28.738 -0.110 0.000 0.898 409 Q HN 0.477 nan 8.270 nan 0.000 0.426 410 R N 0.337 120.728 120.500 -0.181 0.000 2.081 410 R HA -0.150 4.190 4.340 0.001 0.000 0.235 410 R C 2.376 178.602 176.300 -0.123 0.000 1.131 410 R CA 1.097 57.098 56.100 -0.164 0.000 0.960 410 R CB -0.530 29.628 30.300 -0.237 0.000 0.856 410 R HN 0.181 nan 8.270 nan 0.000 0.436 411 L N 1.388 122.520 121.223 -0.152 0.000 2.012 411 L HA -0.164 4.176 4.340 0.001 0.000 0.210 411 L C 1.989 178.800 176.870 -0.098 0.000 1.073 411 L CA 1.737 56.508 54.840 -0.115 0.000 0.748 411 L CB -0.427 41.475 42.059 -0.260 0.000 0.891 411 L HN 0.129 nan 8.230 nan 0.000 0.431 412 L N -0.925 120.231 121.223 -0.112 0.000 2.046 412 L HA -0.193 4.148 4.340 0.001 0.000 0.208 412 L C 2.787 179.611 176.870 -0.077 0.000 1.077 412 L CA 1.501 56.289 54.840 -0.087 0.000 0.747 412 L CB -0.703 41.313 42.059 -0.071 0.000 0.896 412 L HN 0.337 nan 8.230 nan 0.000 0.432 413 R N 0.884 121.336 120.500 -0.080 0.000 2.080 413 R HA -0.182 4.159 4.340 0.001 0.000 0.236 413 R C 2.339 178.577 176.300 -0.104 0.000 1.137 413 R CA 1.762 57.812 56.100 -0.083 0.000 0.943 413 R CB -0.257 29.994 30.300 -0.083 0.000 0.846 413 R HN 0.249 nan 8.270 nan 0.000 0.431 414 I N 0.346 120.864 120.570 -0.086 0.000 2.226 414 I HA -0.276 3.895 4.170 0.001 0.000 0.245 414 I C 2.600 178.671 176.117 -0.077 0.000 1.100 414 I CA 1.233 62.462 61.300 -0.118 0.000 1.374 414 I CB -0.335 37.649 38.000 -0.026 0.000 1.057 414 I HN 0.284 nan 8.210 nan 0.000 0.413 415 Q N 1.218 121.010 119.800 -0.013 0.000 2.135 415 Q HA -0.281 4.060 4.340 0.001 0.000 0.204 415 Q C 1.738 177.696 176.000 -0.070 0.000 0.981 415 Q CA 2.055 57.826 55.803 -0.054 0.000 0.856 415 Q CB -0.311 28.341 28.738 -0.143 0.000 0.902 415 Q HN 0.422 nan 8.270 nan 0.000 0.425 416 D N -0.552 119.802 120.400 -0.077 0.000 2.116 416 D HA -0.163 4.478 4.640 0.001 0.000 0.193 416 D C 1.647 177.908 176.300 -0.066 0.000 0.998 416 D CA 1.572 55.533 54.000 -0.065 0.000 0.836 416 D CB -0.105 40.658 40.800 -0.062 0.000 0.951 416 D HN 0.461 nan 8.370 nan 0.000 0.449 417 I N -1.613 118.884 120.570 -0.121 0.000 2.628 417 I HA -0.075 4.095 4.170 0.001 0.000 0.255 417 I C 0.847 176.911 176.117 -0.089 0.000 1.119 417 I CA 0.413 61.632 61.300 -0.136 0.000 1.448 417 I CB 0.202 37.962 38.000 -0.399 0.000 1.133 417 I HN 0.085 nan 8.210 nan 0.000 0.438 418 H N 3.106 121.998 119.070 -0.296 0.000 2.716 418 H HA 0.295 4.851 4.556 0.001 0.000 0.260 418 H C -2.632 172.639 175.328 -0.095 0.000 1.280 418 H CA -2.239 53.638 56.048 -0.286 0.000 1.506 418 H CB 0.965 30.241 29.762 -0.808 0.000 1.514 418 H HN -0.079 nan 8.280 nan 0.000 0.502 419 P HA -0.023 nan 4.420 nan 0.000 0.265 419 P C -0.046 177.333 177.300 0.131 0.000 1.193 419 P CA 0.245 63.339 63.100 -0.011 0.000 0.765 419 P CB 0.306 31.963 31.700 -0.071 0.000 0.823 420 F N -0.113 119.825 119.950 -0.021 0.000 3.064 420 F HA 0.434 4.961 4.527 0.001 0.000 0.406 420 F C 0.222 176.048 175.800 0.044 0.000 1.027 420 F CA -0.527 57.491 58.000 0.030 0.000 0.960 420 F CB -0.600 38.452 39.000 0.087 0.000 1.418 420 F HN 0.283 nan 8.300 nan 0.000 0.536 421 A N 2.853 125.182 122.820 -0.819 0.000 2.531 421 A HA 0.453 4.774 4.320 0.001 0.000 0.236 421 A C 0.852 178.349 177.584 -0.145 0.000 1.062 421 A CA 0.623 52.342 52.037 -0.529 0.000 0.760 421 A CB -0.321 18.411 19.000 -0.447 0.000 0.995 421 A HN 0.563 nan 8.150 nan 0.000 0.501 422 T N 0.723 115.266 114.554 -0.018 0.000 2.788 422 T HA 0.359 4.710 4.350 0.001 0.000 0.287 422 T C -1.883 172.829 174.700 0.020 0.000 1.007 422 T CA -1.057 61.067 62.100 0.041 0.000 1.005 422 T CB 0.444 69.373 68.868 0.102 0.000 1.012 422 T HN 0.339 nan 8.240 nan 0.000 0.530 423 P HA -0.069 nan 4.420 nan 0.000 0.215 423 P C 1.719 179.016 177.300 -0.006 0.000 1.153 423 P CA 0.354 63.456 63.100 0.003 0.000 0.853 423 P CB -0.073 31.632 31.700 0.009 0.000 0.788 424 L N -1.356 119.877 121.223 0.017 0.000 2.046 424 L HA -0.135 4.206 4.340 0.001 0.000 0.208 424 L C 2.240 179.077 176.870 -0.055 0.000 1.077 424 L CA 1.956 56.790 54.840 -0.010 0.000 0.747 424 L CB -1.237 40.846 42.059 0.040 0.000 0.896 424 L HN -0.089 nan 8.230 nan 0.000 0.432 425 M N -1.266 118.358 119.600 0.040 0.000 2.117 425 M HA -0.257 4.223 4.480 0.001 0.000 0.262 425 M C 2.255 178.567 176.300 0.020 0.000 1.065 425 M CA 1.829 57.182 55.300 0.090 0.000 1.114 425 M CB -0.377 32.390 32.600 0.277 0.000 1.361 425 M HN 0.358 nan 8.290 nan 0.000 0.408 426 Q N -0.044 119.752 119.800 -0.007 0.000 2.135 426 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 426 Q C 1.877 177.835 176.000 -0.071 0.000 0.981 426 Q CA 1.439 57.225 55.803 -0.027 0.000 0.856 426 Q CB -0.160 28.554 28.738 -0.041 0.000 0.902 426 Q HN 0.589 nan 8.270 nan 0.000 0.425 427 E N 0.421 120.554 120.200 -0.112 0.000 2.046 427 E HA -0.124 4.227 4.350 0.001 0.000 0.190 427 E C 2.050 178.507 176.600 -0.238 0.000 0.982 427 E CA 0.662 56.977 56.400 -0.141 0.000 0.800 427 E CB 0.021 29.647 29.700 -0.124 0.000 0.756 427 E HN 0.297 nan 8.360 nan 0.000 0.449 428 L N -0.355 120.617 121.223 -0.418 0.000 2.083 428 L HA -0.130 4.211 4.340 0.001 0.000 0.209 428 L C 1.520 177.927 176.870 -0.770 0.000 1.083 428 L CA 1.115 55.514 54.840 -0.736 0.000 0.752 428 L CB -0.100 41.203 42.059 -1.261 0.000 0.899 428 L HN 0.121 nan 8.230 nan 0.000 0.433 429 F N -0.689 119.171 119.950 -0.150 0.000 2.639 429 F HA 0.346 4.873 4.527 0.001 0.000 0.302 429 F C 1.373 177.112 175.800 -0.102 0.000 1.097 429 F CA -0.022 57.901 58.000 -0.128 0.000 1.294 429 F CB 0.185 39.111 39.000 -0.124 0.000 1.027 429 F HN 0.054 nan 8.300 nan 0.000 0.550 430 G N 2.242 111.041 108.800 -0.003 0.000 2.351 430 G HA2 -0.279 3.682 3.960 0.001 0.000 0.297 430 G HA3 -0.279 3.682 3.960 0.001 0.000 0.297 430 G C -0.186 174.711 174.900 -0.006 0.000 1.054 430 G CA -0.054 45.038 45.100 -0.013 0.000 1.123 430 G HN 0.387 nan 8.290 nan 0.000 0.512 431 I N 0.000 120.562 120.570 -0.013 0.000 2.984 431 I HA 0.000 4.171 4.170 0.001 0.000 0.288 431 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 431 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 431 I HN 0.000 nan 8.210 nan 0.000 0.494