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 3ch0_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIQVPASFD IQGHRGCRGL LPENTIAAFT KALLLGVTTL EFDLVISKDN DATA SEQUENCE RVVVSHDTFF HHEITXXVDG EDVTEANEKN FNLYAXNYAD IKEIDVGXKT DATA SEQUENCE HPRFKSQKKV PAVKPLFREL IETAEKLSAK IQYNGEIKST VEGDNIDHPN DATA SEQUENCE IALFCDLVVA EIKKAHITDR FTLQSFDVRA LEYXHSQYPD IKLSYLVETK DATA SEQUENCE GTLKKQLEKL SFTPAVYSPD VTLVSKKDID AAHKLGXRVI PWTVNTKEEI DATA SEQUENCE ETLISLGVDG IITDYPDLFF EK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 0 G C 0.000 174.873 174.900 -0.044 0.000 0.946 0 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 3 Q N 5.397 125.131 119.800 -0.110 0.000 2.288 3 Q HA 0.510 4.856 4.340 0.010 0.000 0.258 3 Q C -0.367 175.530 176.000 -0.171 0.000 0.957 3 Q CA -0.360 55.381 55.803 -0.104 0.000 0.919 3 Q CB 2.261 30.949 28.738 -0.083 0.000 1.185 3 Q HN 0.530 nan 8.270 nan 0.000 0.408 4 V N 0.323 120.127 119.914 -0.182 0.000 2.628 4 V HA 0.698 4.824 4.120 0.010 0.000 0.306 4 V C -2.135 173.850 176.094 -0.183 0.000 1.045 4 V CA -2.004 60.087 62.300 -0.349 0.000 0.905 4 V CB 1.260 32.836 31.823 -0.411 0.000 0.997 4 V HN 0.604 nan 8.190 nan 0.000 0.436 5 P HA 0.366 nan 4.420 nan 0.000 0.273 5 P C -0.009 177.328 177.300 0.061 0.000 1.250 5 P CA -0.122 62.974 63.100 -0.008 0.000 0.793 5 P CB 0.545 32.276 31.700 0.051 0.000 1.011 6 A N 0.480 123.333 122.820 0.055 0.000 2.511 6 A HA 0.287 4.614 4.320 0.010 0.000 0.242 6 A C 1.066 178.704 177.584 0.091 0.000 1.069 6 A CA 0.700 52.773 52.037 0.061 0.000 0.763 6 A CB -0.987 18.036 19.000 0.037 0.000 1.001 6 A HN 0.573 nan 8.150 nan 0.000 0.498 7 S N -0.562 115.189 115.700 0.086 0.000 3.382 7 S HA -0.190 4.286 4.470 0.010 0.000 0.293 7 S C -0.002 174.657 174.600 0.099 0.000 1.262 7 S CA 1.079 59.322 58.200 0.072 0.000 0.969 7 S CB -2.268 60.957 63.200 0.042 0.000 1.136 7 S HN 1.027 nan 8.310 nan 0.000 0.635 8 F N 2.997 122.934 119.950 -0.022 0.000 2.518 8 F HA 0.365 4.898 4.527 0.010 0.000 0.359 8 F C 0.592 176.350 175.800 -0.070 0.000 1.118 8 F CA -0.247 57.732 58.000 -0.035 0.000 1.287 8 F CB 0.530 39.507 39.000 -0.038 0.000 1.132 8 F HN 0.050 nan 8.300 nan 0.000 0.587 9 D N 6.658 126.738 120.400 -0.534 0.000 2.443 9 D HA 0.219 4.865 4.640 0.010 0.000 0.221 9 D C -0.456 175.595 176.300 -0.415 0.000 1.097 9 D CA -0.205 53.582 54.000 -0.355 0.000 0.865 9 D CB 0.098 40.724 40.800 -0.290 0.000 1.034 9 D HN 0.393 nan 8.370 nan 0.000 0.511 10 I N 3.856 124.264 120.570 -0.269 0.000 2.322 10 I HA 0.092 4.268 4.170 0.010 0.000 0.292 10 I C 0.543 176.576 176.117 -0.140 0.000 1.060 10 I CA -0.215 60.881 61.300 -0.340 0.000 1.309 10 I CB 0.555 38.267 38.000 -0.481 0.000 1.415 10 I HN 0.116 nan 8.210 nan 0.000 0.492 11 Q N 5.452 125.206 119.800 -0.077 0.000 2.325 11 Q HA 0.389 4.735 4.340 0.010 0.000 0.262 11 Q C 0.201 176.255 176.000 0.090 0.000 0.968 11 Q CA -0.653 55.151 55.803 0.003 0.000 0.877 11 Q CB 2.217 30.951 28.738 -0.007 0.000 1.253 11 Q HN 0.810 nan 8.270 nan 0.000 0.448 12 G N 2.084 110.952 108.800 0.113 0.000 2.365 12 G HA2 0.014 3.980 3.960 0.010 0.000 0.293 12 G HA3 0.014 3.980 3.960 0.010 0.000 0.293 12 G C -0.398 174.597 174.900 0.158 0.000 1.128 12 G CA -0.197 44.987 45.100 0.141 0.000 0.971 12 G HN 0.644 nan 8.290 nan 0.000 0.422 13 H N 3.198 122.282 119.070 0.024 0.000 3.026 13 H HA 0.040 4.602 4.556 0.010 0.000 0.289 13 H C 0.661 175.961 175.328 -0.048 0.000 1.022 13 H CA -0.113 55.930 56.048 -0.009 0.000 1.477 13 H CB 0.189 29.933 29.762 -0.029 0.000 1.510 13 H HN 0.731 nan 8.280 nan 0.000 0.535 14 R N 3.283 123.661 120.500 -0.202 0.000 3.516 14 R HA -0.277 4.070 4.340 0.010 0.000 0.271 14 R C 1.155 177.306 176.300 -0.248 0.000 1.098 14 R CA 0.487 56.479 56.100 -0.181 0.000 0.732 14 R CB -2.033 28.027 30.300 -0.401 0.000 1.152 14 R HN 1.124 nan 8.270 nan 0.000 0.455 15 G N -0.523 108.273 108.800 -0.007 0.000 5.155 15 G HA2 -0.484 3.483 3.960 0.010 0.000 0.239 15 G HA3 -0.484 3.483 3.960 0.010 0.000 0.239 15 G C 0.342 175.187 174.900 -0.092 0.000 1.409 15 G CA 0.686 45.725 45.100 -0.101 0.000 0.927 15 G HN 1.243 nan 8.290 nan 0.000 0.710 16 C N -1.509 117.665 119.300 -0.210 0.000 2.890 16 C HA 0.742 5.208 4.460 0.010 0.000 0.264 16 C C 1.107 175.916 174.990 -0.302 0.000 0.934 16 C CA 0.472 59.384 59.018 -0.177 0.000 1.016 16 C CB -0.477 27.205 27.740 -0.096 0.000 1.704 16 C HN 0.963 nan 8.230 nan 0.000 0.671 17 R N 1.802 122.065 120.500 -0.396 0.000 2.139 17 R HA -0.085 4.261 4.340 0.010 0.000 0.243 17 R C 1.976 177.846 176.300 -0.718 0.000 1.145 17 R CA 2.429 58.185 56.100 -0.574 0.000 0.976 17 R CB -0.460 29.399 30.300 -0.735 0.000 0.866 17 R HN 0.838 nan 8.270 nan 0.000 0.449 18 G N 0.327 108.639 108.800 -0.812 0.000 2.448 18 G HA2 -0.154 3.812 3.960 0.010 0.000 0.219 18 G HA3 -0.154 3.812 3.960 0.010 0.000 0.219 18 G C 1.314 176.034 174.900 -0.299 0.000 1.127 18 G CA 0.597 45.172 45.100 -0.873 0.000 0.766 18 G HN 0.292 nan 8.290 nan 0.000 0.552 19 L N -1.487 119.598 121.223 -0.229 0.000 2.388 19 L HA 0.475 4.821 4.340 0.010 0.000 0.209 19 L C 0.652 177.486 176.870 -0.059 0.000 1.061 19 L CA 0.201 55.008 54.840 -0.054 0.000 0.834 19 L CB 0.138 42.184 42.059 -0.023 0.000 1.029 19 L HN 0.030 nan 8.230 nan 0.000 0.473 20 L N -1.334 119.814 121.223 -0.125 0.000 2.469 20 L HA 0.444 4.790 4.340 0.010 0.000 0.256 20 L C -2.561 174.219 176.870 -0.149 0.000 1.006 20 L CA -1.941 52.834 54.840 -0.108 0.000 0.832 20 L CB 2.434 44.426 42.059 -0.111 0.000 1.421 20 L HN -0.343 nan 8.230 nan 0.000 0.410 21 P HA -0.057 nan 4.420 nan 0.000 0.260 21 P C -0.947 176.244 177.300 -0.181 0.000 1.172 21 P CA 0.074 63.113 63.100 -0.102 0.000 0.760 21 P CB 0.144 31.812 31.700 -0.053 0.000 0.773 22 E N 3.579 123.659 120.200 -0.200 0.000 2.437 22 E HA -0.065 4.292 4.350 0.010 0.000 0.263 22 E C -0.004 176.445 176.600 -0.250 0.000 1.030 22 E CA -0.393 55.842 56.400 -0.275 0.000 0.934 22 E CB -0.186 29.351 29.700 -0.271 0.000 0.943 22 E HN 0.302 nan 8.360 nan 0.000 0.444 23 N N 0.456 118.937 118.700 -0.364 0.000 2.747 23 N HA -0.154 4.593 4.740 0.010 0.000 0.249 23 N C -0.914 174.502 175.510 -0.156 0.000 1.107 23 N CA 1.620 54.544 53.050 -0.209 0.000 0.707 23 N CB -1.695 36.816 38.487 0.041 0.000 1.054 23 N HN 0.840 nan 8.380 nan 0.000 0.555 24 T N -3.461 110.852 114.554 -0.401 0.000 2.932 24 T HA 0.585 4.941 4.350 0.010 0.000 0.289 24 T C 1.683 176.300 174.700 -0.137 0.000 1.039 24 T CA -0.983 61.030 62.100 -0.145 0.000 1.024 24 T CB 1.556 70.360 68.868 -0.107 0.000 1.090 24 T HN -0.155 nan 8.240 nan 0.000 0.496 25 I N 1.160 121.793 120.570 0.105 0.000 2.264 25 I HA -0.130 4.047 4.170 0.010 0.000 0.248 25 I C 2.914 179.069 176.117 0.063 0.000 1.111 25 I CA 1.755 63.165 61.300 0.184 0.000 1.382 25 I CB -1.956 36.123 38.000 0.132 0.000 1.060 25 I HN 0.921 nan 8.210 nan 0.000 0.418 26 A N 0.960 123.774 122.820 -0.010 0.000 1.883 26 A HA -0.166 4.160 4.320 0.010 0.000 0.217 26 A C 2.600 180.131 177.584 -0.087 0.000 1.186 26 A CA 2.221 54.237 52.037 -0.035 0.000 0.624 26 A CB -0.843 18.134 19.000 -0.038 0.000 0.822 26 A HN 0.416 nan 8.150 nan 0.000 0.444 27 A N -1.073 121.621 122.820 -0.210 0.000 1.902 27 A HA 0.011 4.337 4.320 0.010 0.000 0.217 27 A C 1.921 179.350 177.584 -0.257 0.000 1.181 27 A CA 1.632 53.490 52.037 -0.299 0.000 0.623 27 A CB -0.765 17.943 19.000 -0.487 0.000 0.818 27 A HN 0.461 nan 8.150 nan 0.000 0.443 28 F N 0.687 120.622 119.950 -0.026 0.000 2.186 28 F HA -0.097 4.436 4.527 0.010 0.000 0.299 28 F C 2.723 178.504 175.800 -0.032 0.000 1.090 28 F CA 1.627 59.610 58.000 -0.028 0.000 1.307 28 F CB -1.284 37.694 39.000 -0.036 0.000 1.019 28 F HN 0.121 nan 8.300 nan 0.000 0.489 29 T N -0.285 114.345 114.554 0.128 0.000 2.777 29 T HA -0.213 4.143 4.350 0.010 0.000 0.266 29 T C 1.949 176.660 174.700 0.019 0.000 1.040 29 T CA 1.613 63.749 62.100 0.060 0.000 1.141 29 T CB -0.232 68.661 68.868 0.041 0.000 0.868 29 T HN 0.008 nan 8.240 nan 0.000 0.444 30 K N 2.076 122.474 120.400 -0.002 0.000 2.032 30 K HA 0.028 4.354 4.320 0.010 0.000 0.209 30 K C 2.280 178.869 176.600 -0.019 0.000 1.048 30 K CA 1.644 57.920 56.287 -0.018 0.000 0.927 30 K CB -0.845 31.637 32.500 -0.029 0.000 0.712 30 K HN 0.243 nan 8.250 nan 0.000 0.441 31 A N 0.519 123.341 122.820 0.004 0.000 1.902 31 A HA -0.087 4.239 4.320 0.010 0.000 0.217 31 A C 2.274 179.851 177.584 -0.012 0.000 1.181 31 A CA 1.605 53.654 52.037 0.020 0.000 0.623 31 A CB -0.711 18.333 19.000 0.074 0.000 0.818 31 A HN 0.336 nan 8.150 nan 0.000 0.443 32 L N -0.656 120.567 121.223 0.001 0.000 2.012 32 L HA -0.195 4.151 4.340 0.010 0.000 0.210 32 L C 2.534 179.361 176.870 -0.071 0.000 1.073 32 L CA 1.355 56.177 54.840 -0.030 0.000 0.748 32 L CB -0.391 41.661 42.059 -0.010 0.000 0.891 32 L HN 0.382 nan 8.230 nan 0.000 0.431 33 L N -1.061 120.121 121.223 -0.067 0.000 2.141 33 L HA -0.200 4.146 4.340 0.010 0.000 0.209 33 L C 2.381 179.151 176.870 -0.168 0.000 1.094 33 L CA 0.806 55.593 54.840 -0.090 0.000 0.763 33 L CB -0.331 41.693 42.059 -0.058 0.000 0.908 33 L HN 0.287 nan 8.230 nan 0.000 0.437 34 L N -0.314 120.779 121.223 -0.216 0.000 2.141 34 L HA -0.062 4.284 4.340 0.010 0.000 0.209 34 L C 1.389 177.764 176.870 -0.825 0.000 1.094 34 L CA 1.075 55.650 54.840 -0.443 0.000 0.763 34 L CB -0.433 41.436 42.059 -0.316 0.000 0.908 34 L HN 0.538 nan 8.230 nan 0.000 0.437 35 G N 0.011 108.531 108.800 -0.467 0.000 2.151 35 G HA2 -0.192 3.774 3.960 0.010 0.000 0.156 35 G HA3 -0.192 3.774 3.960 0.010 0.000 0.156 35 G C 0.202 175.067 174.900 -0.059 0.000 1.017 35 G CA -0.065 44.837 45.100 -0.330 0.000 0.686 35 G HN 0.194 nan 8.290 nan 0.000 0.503 36 V N -1.629 118.289 119.914 0.007 0.000 2.999 36 V HA 0.571 4.697 4.120 0.010 0.000 0.307 36 V C 1.558 177.681 176.094 0.049 0.000 1.084 36 V CA 1.378 63.757 62.300 0.131 0.000 1.155 36 V CB 0.669 32.555 31.823 0.105 0.000 0.975 36 V HN 0.348 nan 8.190 nan 0.000 0.490 37 T N 2.068 116.637 114.554 0.025 0.000 2.857 37 T HA 0.052 4.408 4.350 0.010 0.000 0.266 37 T C 0.732 175.394 174.700 -0.063 0.000 1.048 37 T CA 1.752 63.840 62.100 -0.020 0.000 1.139 37 T CB -0.202 68.639 68.868 -0.046 0.000 0.874 37 T HN 0.908 nan 8.240 nan 0.000 0.455 38 T N 1.552 116.069 114.554 -0.062 0.000 2.952 38 T HA 0.549 4.906 4.350 0.010 0.000 0.305 38 T C -0.919 173.764 174.700 -0.029 0.000 1.064 38 T CA -0.695 61.351 62.100 -0.090 0.000 1.008 38 T CB 1.809 70.623 68.868 -0.090 0.000 1.078 38 T HN 0.053 nan 8.240 nan 0.000 0.459 39 L N 2.752 123.953 121.223 -0.036 0.000 2.281 39 L HA 0.496 4.842 4.340 0.010 0.000 0.285 39 L C 0.561 177.583 176.870 0.253 0.000 1.074 39 L CA -0.616 54.318 54.840 0.156 0.000 0.817 39 L CB 0.669 42.786 42.059 0.097 0.000 1.168 39 L HN 0.497 nan 8.230 nan 0.000 0.434 40 E N 4.942 125.293 120.200 0.252 0.000 2.191 40 E HA 0.569 4.925 4.350 0.010 0.000 0.278 40 E C -1.280 175.472 176.600 0.254 0.000 0.972 40 E CA -0.391 56.051 56.400 0.070 0.000 0.804 40 E CB 1.738 31.466 29.700 0.045 0.000 1.110 40 E HN 0.378 nan 8.360 nan 0.000 0.394 41 F N 0.391 120.370 119.950 0.049 0.000 2.858 41 F HA 0.491 5.024 4.527 0.010 0.000 0.319 41 F C -1.297 174.497 175.800 -0.009 0.000 1.166 41 F CA -1.145 56.907 58.000 0.087 0.000 0.899 41 F CB 0.976 40.096 39.000 0.199 0.000 1.332 41 F HN 0.068 nan 8.300 nan 0.000 0.461 42 D N 1.681 122.192 120.400 0.185 0.000 2.481 42 D HA 0.683 5.329 4.640 0.010 0.000 0.244 42 D C -1.157 175.198 176.300 0.091 0.000 1.057 42 D CA -0.219 53.799 54.000 0.030 0.000 0.848 42 D CB 2.901 43.709 40.800 0.014 0.000 1.388 42 D HN 0.539 nan 8.370 nan 0.000 0.475 43 L N 1.091 122.323 121.223 0.015 0.000 2.386 43 L HA 0.649 4.995 4.340 0.010 0.000 0.271 43 L C -0.002 176.958 176.870 0.150 0.000 0.993 43 L CA -1.068 53.794 54.840 0.036 0.000 0.819 43 L CB 2.006 44.026 42.059 -0.065 0.000 1.294 43 L HN 0.212 nan 8.230 nan 0.000 0.414 44 V N 0.042 119.996 119.914 0.065 0.000 3.167 44 V HA 0.660 4.787 4.120 0.010 0.000 0.310 44 V C -1.033 174.952 176.094 -0.181 0.000 1.207 44 V CA -0.785 61.486 62.300 -0.049 0.000 1.059 44 V CB 2.710 34.505 31.823 -0.047 0.000 1.079 44 V HN 0.478 nan 8.190 nan 0.000 0.446 45 I N 2.526 122.899 120.570 -0.329 0.000 2.465 45 I HA 0.558 4.735 4.170 0.010 0.000 0.291 45 I C 0.580 176.738 176.117 0.067 0.000 1.014 45 I CA -0.125 61.059 61.300 -0.194 0.000 1.093 45 I CB 1.684 39.459 38.000 -0.376 0.000 1.267 45 I HN 1.061 nan 8.210 nan 0.000 0.431 46 S N 5.023 120.793 115.700 0.117 0.000 2.624 46 S HA 0.238 4.714 4.470 0.010 0.000 0.263 46 S C 1.176 175.878 174.600 0.170 0.000 1.287 46 S CA -0.458 57.850 58.200 0.179 0.000 0.990 46 S CB 1.507 64.821 63.200 0.189 0.000 0.950 46 S HN 0.709 nan 8.310 nan 0.000 0.561 47 K N 0.731 121.166 120.400 0.058 0.000 2.089 47 K HA -0.208 4.118 4.320 0.010 0.000 0.210 47 K C 0.781 177.350 176.600 -0.051 0.000 1.048 47 K CA 2.039 58.256 56.287 -0.116 0.000 0.926 47 K CB -0.508 31.933 32.500 -0.098 0.000 0.714 47 K HN 0.863 nan 8.250 nan 0.000 0.448 48 D N -0.146 120.270 120.400 0.026 0.000 2.434 48 D HA -0.026 4.620 4.640 0.010 0.000 0.232 48 D C -0.479 175.847 176.300 0.044 0.000 1.166 48 D CA -0.094 53.925 54.000 0.033 0.000 0.830 48 D CB -0.345 40.484 40.800 0.049 0.000 0.960 48 D HN 0.130 nan 8.370 nan 0.000 0.497 49 N N 0.128 118.864 118.700 0.060 0.000 2.747 49 N HA -0.186 4.561 4.740 0.010 0.000 0.249 49 N C -0.752 174.773 175.510 0.025 0.000 1.107 49 N CA 0.494 53.576 53.050 0.054 0.000 0.707 49 N CB -1.047 37.467 38.487 0.045 0.000 1.054 49 N HN 0.282 nan 8.380 nan 0.000 0.555 50 R N -0.291 120.223 120.500 0.022 0.000 2.357 50 R HA 0.439 4.785 4.340 0.010 0.000 0.296 50 R C 0.010 176.288 176.300 -0.037 0.000 1.052 50 R CA -0.550 55.531 56.100 -0.032 0.000 0.988 50 R CB 0.848 31.096 30.300 -0.087 0.000 1.025 50 R HN -0.032 nan 8.270 nan 0.000 0.469 51 V N 4.374 124.271 119.914 -0.028 0.000 2.408 51 V HA 0.220 4.346 4.120 0.010 0.000 0.267 51 V C -0.022 176.060 176.094 -0.020 0.000 1.047 51 V CA -0.485 61.820 62.300 0.008 0.000 0.937 51 V CB 1.101 32.997 31.823 0.122 0.000 0.999 51 V HN 0.380 nan 8.190 nan 0.000 0.472 52 V N 5.725 125.624 119.914 -0.026 0.000 2.483 52 V HA 0.367 4.493 4.120 0.010 0.000 0.295 52 V C 0.078 176.192 176.094 0.033 0.000 1.035 52 V CA -0.766 61.529 62.300 -0.007 0.000 0.896 52 V CB 2.056 33.911 31.823 0.054 0.000 0.986 52 V HN 0.591 nan 8.190 nan 0.000 0.447 53 V N 3.950 123.908 119.914 0.074 0.000 2.405 53 V HA 0.519 4.646 4.120 0.010 0.000 0.264 53 V C 0.354 176.507 176.094 0.098 0.000 1.048 53 V CA 0.474 62.846 62.300 0.120 0.000 0.966 53 V CB 0.636 32.568 31.823 0.182 0.000 1.015 53 V HN 0.934 nan 8.190 nan 0.000 0.477 54 S N 2.224 117.961 115.700 0.062 0.000 2.560 54 S HA 0.273 4.749 4.470 0.010 0.000 0.283 54 S C 0.436 175.025 174.600 -0.018 0.000 1.141 54 S CA -0.628 57.568 58.200 -0.007 0.000 0.902 54 S CB 1.158 64.301 63.200 -0.095 0.000 1.104 54 S HN 0.884 nan 8.310 nan 0.000 0.454 55 H N 2.832 121.837 119.070 -0.108 0.000 2.423 55 H HA 0.090 4.652 4.556 0.011 0.000 0.297 55 H C -0.236 175.010 175.328 -0.137 0.000 1.075 55 H CA 1.321 57.297 56.048 -0.118 0.000 1.342 55 H CB 0.335 30.008 29.762 -0.149 0.000 1.395 55 H HN 0.591 nan 8.280 nan 0.000 0.530 56 D N -0.620 119.618 120.400 -0.271 0.000 2.419 56 D HA 0.053 4.700 4.640 0.010 0.000 0.234 56 D C 0.879 176.974 176.300 -0.341 0.000 1.014 56 D CA -0.031 53.709 54.000 -0.432 0.000 0.919 56 D CB 2.148 42.428 40.800 -0.867 0.000 1.366 56 D HN 0.228 nan 8.370 nan 0.000 0.490 57 T N -1.924 112.515 114.554 -0.192 0.000 3.160 57 T HA 0.122 4.478 4.350 0.010 0.000 0.257 57 T C 0.504 175.246 174.700 0.071 0.000 1.147 57 T CA 0.221 62.313 62.100 -0.012 0.000 1.064 57 T CB -0.553 68.391 68.868 0.126 0.000 0.949 57 T HN 0.381 nan 8.240 nan 0.000 0.526 58 F N -1.356 118.616 119.950 0.038 0.000 2.640 58 F HA 0.761 5.294 4.527 0.011 0.000 0.324 58 F C -0.977 174.851 175.800 0.047 0.000 1.077 58 F CA -3.097 54.963 58.000 0.100 0.000 0.965 58 F CB 0.583 39.672 39.000 0.148 0.000 1.351 58 F HN -0.221 nan 8.300 nan 0.000 0.487 59 F N 2.120 122.320 119.950 0.415 0.000 2.444 59 F HA 0.213 4.746 4.527 0.010 0.000 0.360 59 F C 0.815 176.880 175.800 0.442 0.000 1.106 59 F CA 0.015 58.197 58.000 0.304 0.000 1.170 59 F CB -0.052 39.084 39.000 0.227 0.000 1.113 59 F HN 0.497 nan 8.300 nan 0.000 0.521 60 H N 4.746 123.999 119.070 0.305 0.000 2.582 60 H HA 0.015 4.578 4.556 0.011 0.000 0.345 60 H C 1.512 177.008 175.328 0.279 0.000 1.104 60 H CA 0.009 56.263 56.048 0.342 0.000 1.390 60 H CB 0.770 30.580 29.762 0.080 0.000 1.461 60 H HN 0.771 nan 8.280 nan 0.000 0.551 61 H N 3.132 122.321 119.070 0.198 0.000 2.489 61 H HA -0.068 4.494 4.556 0.011 0.000 0.293 61 H C 0.706 176.161 175.328 0.212 0.000 1.066 61 H CA 1.174 57.337 56.048 0.190 0.000 1.305 61 H CB 0.178 29.994 29.762 0.089 0.000 1.386 61 H HN 0.657 nan 8.280 nan 0.000 0.551 62 E N 0.873 120.944 120.200 -0.215 0.000 2.274 62 E HA -0.010 4.346 4.350 0.010 0.000 0.194 62 E C 2.092 178.520 176.600 -0.286 0.000 0.996 62 E CA 1.221 57.367 56.400 -0.422 0.000 0.840 62 E CB 0.177 29.446 29.700 -0.719 0.000 0.772 62 E HN 0.777 nan 8.360 nan 0.000 0.491 63 I N -3.431 117.090 120.570 -0.081 0.000 4.323 63 I HA 0.197 4.374 4.170 0.010 0.000 0.328 63 I C 0.579 176.735 176.117 0.066 0.000 1.310 63 I CA -0.111 61.177 61.300 -0.019 0.000 1.186 63 I CB 0.890 38.887 38.000 -0.006 0.000 1.130 63 I HN -0.246 nan 8.210 nan 0.000 0.411 68 D N 3.437 123.665 120.400 -0.285 0.000 2.701 68 D HA -0.120 4.526 4.640 0.010 0.000 0.235 68 D C 1.326 177.565 176.300 -0.102 0.000 1.155 68 D CA 2.495 56.408 54.000 -0.144 0.000 0.649 68 D CB -0.954 39.802 40.800 -0.073 0.000 1.050 68 D HN 2.097 nan 8.370 nan 0.000 0.425 69 G N -0.607 108.121 108.800 -0.120 0.000 2.205 69 G HA2 -0.337 3.630 3.960 0.010 0.000 0.261 69 G HA3 -0.337 3.630 3.960 0.010 0.000 0.261 69 G C 0.105 174.968 174.900 -0.060 0.000 0.980 69 G CA 0.411 45.466 45.100 -0.076 0.000 0.632 69 G HN 0.568 nan 8.290 nan 0.000 0.533 70 E N 1.136 121.289 120.200 -0.078 0.000 2.227 70 E HA 0.388 4.745 4.350 0.010 0.000 0.282 70 E C -0.569 176.007 176.600 -0.039 0.000 1.015 70 E CA -0.762 55.630 56.400 -0.014 0.000 0.823 70 E CB 1.177 30.945 29.700 0.113 0.000 1.081 70 E HN 0.200 nan 8.360 nan 0.000 0.396 71 D N 2.646 123.054 120.400 0.013 0.000 2.472 71 D HA -0.037 4.609 4.640 0.010 0.000 0.248 71 D C -0.776 175.579 176.300 0.090 0.000 1.174 71 D CA -0.023 53.996 54.000 0.030 0.000 0.883 71 D CB 0.633 41.457 40.800 0.040 0.000 1.149 71 D HN 0.013 nan 8.370 nan 0.000 0.488 72 V N 5.114 125.083 119.914 0.092 0.000 2.389 72 V HA 0.302 4.428 4.120 0.010 0.000 0.264 72 V C 0.977 177.198 176.094 0.213 0.000 1.049 72 V CA -0.217 62.212 62.300 0.215 0.000 0.932 72 V CB 0.451 32.392 31.823 0.198 0.000 1.011 72 V HN 0.764 nan 8.190 nan 0.000 0.475 73 T N 0.335 114.990 114.554 0.169 0.000 2.910 73 T HA 0.403 4.759 4.350 0.010 0.000 0.287 73 T C 0.833 175.463 174.700 -0.117 0.000 1.050 73 T CA -0.633 61.485 62.100 0.029 0.000 1.011 73 T CB 1.945 70.805 68.868 -0.014 0.000 1.195 73 T HN 0.500 nan 8.240 nan 0.000 0.540 74 E N -0.030 119.914 120.200 -0.427 0.000 2.153 74 E HA -0.140 4.216 4.350 0.010 0.000 0.194 74 E C 2.216 178.689 176.600 -0.212 0.000 0.988 74 E CA 1.145 57.285 56.400 -0.432 0.000 0.811 74 E CB -0.374 29.033 29.700 -0.488 0.000 0.746 74 E HN 0.747 nan 8.360 nan 0.000 0.466 75 A N 1.768 124.498 122.820 -0.151 0.000 1.969 75 A HA -0.188 4.138 4.320 0.010 0.000 0.218 75 A C 1.647 179.157 177.584 -0.123 0.000 1.169 75 A CA 1.792 53.760 52.037 -0.114 0.000 0.635 75 A CB -0.289 18.664 19.000 -0.077 0.000 0.810 75 A HN 0.406 nan 8.150 nan 0.000 0.445 76 N N -0.413 118.226 118.700 -0.101 0.000 2.181 76 N HA -0.041 4.705 4.740 0.010 0.000 0.207 76 N C 1.074 176.419 175.510 -0.277 0.000 1.182 76 N CA 0.742 53.686 53.050 -0.176 0.000 0.893 76 N CB -0.505 37.926 38.487 -0.094 0.000 1.032 76 N HN 0.702 nan 8.380 nan 0.000 0.513 77 E N 1.648 121.797 120.200 -0.085 0.000 2.085 77 E HA -0.205 4.151 4.350 0.010 0.000 0.194 77 E C 1.073 177.607 176.600 -0.111 0.000 0.994 77 E CA 1.018 57.487 56.400 0.114 0.000 0.801 77 E CB -0.357 29.455 29.700 0.188 0.000 0.743 77 E HN 0.274 nan 8.360 nan 0.000 0.453 78 K N 0.376 120.504 120.400 -0.454 0.000 2.442 78 K HA -0.030 4.297 4.320 0.010 0.000 0.198 78 K C 1.542 177.971 176.600 -0.285 0.000 1.042 78 K CA 0.808 56.784 56.287 -0.518 0.000 0.958 78 K CB -0.099 32.070 32.500 -0.553 0.000 0.766 78 K HN 0.136 nan 8.250 nan 0.000 0.474 79 N N 0.602 119.040 118.700 -0.436 0.000 2.289 79 N HA -0.111 4.635 4.740 0.010 0.000 0.184 79 N C 0.082 175.377 175.510 -0.359 0.000 1.016 79 N CA 0.935 53.689 53.050 -0.493 0.000 0.872 79 N CB -0.077 37.939 38.487 -0.785 0.000 0.973 79 N HN 0.077 nan 8.380 nan 0.000 0.433 80 F N 1.075 121.126 119.950 0.167 0.000 2.509 80 F HA 0.253 4.786 4.527 0.011 0.000 0.344 80 F C 0.592 176.611 175.800 0.366 0.000 1.197 80 F CA -1.460 56.703 58.000 0.271 0.000 1.294 80 F CB -0.720 38.481 39.000 0.335 0.000 1.643 80 F HN -0.192 nan 8.300 nan 0.000 0.596 81 N N 1.836 120.747 118.700 0.352 0.000 2.406 81 N HA 0.133 4.879 4.740 0.010 0.000 0.251 81 N C 0.848 176.525 175.510 0.278 0.000 1.069 81 N CA -0.122 53.103 53.050 0.292 0.000 0.947 81 N CB 0.846 39.443 38.487 0.184 0.000 1.111 81 N HN 0.318 nan 8.380 nan 0.000 0.497 82 L N 3.845 125.215 121.223 0.245 0.000 2.127 82 L HA -0.141 4.205 4.340 0.010 0.000 0.211 82 L C 1.636 178.638 176.870 0.221 0.000 1.089 82 L CA 1.272 56.231 54.840 0.199 0.000 0.757 82 L CB -0.943 41.154 42.059 0.064 0.000 0.899 82 L HN 0.645 nan 8.230 nan 0.000 0.434 83 Y N -0.043 120.288 120.300 0.052 0.000 2.497 83 Y HA 0.126 4.682 4.550 0.010 0.000 0.292 83 Y C 1.419 177.338 175.900 0.031 0.000 1.137 83 Y CA -0.229 57.880 58.100 0.016 0.000 1.285 83 Y CB -0.419 38.030 38.460 -0.019 0.000 0.991 83 Y HN 0.115 nan 8.280 nan 0.000 0.556 87 Y N 1.916 122.248 120.300 0.053 0.000 2.256 87 Y HA -0.077 4.479 4.550 0.010 0.000 0.288 87 Y C 2.078 178.015 175.900 0.063 0.000 1.155 87 Y CA 2.527 60.666 58.100 0.065 0.000 1.203 87 Y CB -0.227 38.265 38.460 0.054 0.000 0.980 87 Y HN 0.761 nan 8.280 nan 0.000 0.530 88 A N -0.135 122.656 122.820 -0.048 0.000 1.978 88 A HA -0.203 4.123 4.320 0.010 0.000 0.220 88 A C 1.893 179.387 177.584 -0.150 0.000 1.170 88 A CA 2.098 54.070 52.037 -0.109 0.000 0.636 88 A CB -0.597 18.395 19.000 -0.014 0.000 0.810 88 A HN 0.565 nan 8.150 nan 0.000 0.448 89 D N -0.420 119.919 120.400 -0.100 0.000 2.216 89 D HA 0.026 4.672 4.640 0.010 0.000 0.208 89 D C 1.875 178.123 176.300 -0.087 0.000 0.960 89 D CA 0.674 54.628 54.000 -0.077 0.000 0.861 89 D CB -0.245 40.542 40.800 -0.021 0.000 0.985 89 D HN 0.502 nan 8.370 nan 0.000 0.493 90 I N 1.827 122.355 120.570 -0.070 0.000 2.226 90 I HA -0.261 3.915 4.170 0.010 0.000 0.245 90 I C 2.375 178.459 176.117 -0.056 0.000 1.100 90 I CA 1.199 62.551 61.300 0.086 0.000 1.374 90 I CB -0.200 37.892 38.000 0.153 0.000 1.057 90 I HN 0.026 nan 8.210 nan 0.000 0.413 91 K N 0.429 120.575 120.400 -0.423 0.000 2.504 91 K HA -0.082 4.244 4.320 0.010 0.000 0.195 91 K C 1.112 177.624 176.600 -0.145 0.000 1.036 91 K CA 0.934 57.002 56.287 -0.364 0.000 0.984 91 K CB 0.008 32.137 32.500 -0.619 0.000 0.788 91 K HN 0.223 nan 8.250 nan 0.000 0.488 92 E N 0.834 120.953 120.200 -0.134 0.000 2.479 92 E HA 0.153 4.509 4.350 0.010 0.000 0.193 92 E C 0.070 176.603 176.600 -0.111 0.000 1.049 92 E CA 0.181 56.518 56.400 -0.105 0.000 0.870 92 E CB 0.224 29.859 29.700 -0.109 0.000 0.944 92 E HN 0.415 nan 8.360 nan 0.000 0.492 93 I N 1.600 122.103 120.570 -0.113 0.000 2.339 93 I HA 0.116 4.292 4.170 0.010 0.000 0.290 93 I C 0.028 176.116 176.117 -0.047 0.000 0.994 93 I CA -0.890 60.294 61.300 -0.194 0.000 1.191 93 I CB 1.404 39.075 38.000 -0.549 0.000 1.343 93 I HN -0.236 nan 8.210 nan 0.000 0.458 94 D N 5.501 125.867 120.400 -0.057 0.000 2.390 94 D HA 0.197 4.843 4.640 0.010 0.000 0.249 94 D C 0.434 176.763 176.300 0.049 0.000 1.144 94 D CA -0.105 53.896 54.000 0.002 0.000 0.880 94 D CB 1.053 41.843 40.800 -0.015 0.000 1.182 94 D HN 0.335 nan 8.370 nan 0.000 0.451 95 V N 1.588 121.553 119.914 0.085 0.000 2.909 95 V HA 0.676 4.802 4.120 0.010 0.000 0.362 95 V C 0.410 176.536 176.094 0.053 0.000 1.356 95 V CA -0.033 62.327 62.300 0.100 0.000 1.195 95 V CB 0.204 32.118 31.823 0.152 0.000 1.256 95 V HN 0.466 nan 8.190 nan 0.000 0.567 99 T N 3.213 117.808 114.554 0.069 0.000 2.853 99 T HA -0.014 4.342 4.350 0.010 0.000 0.298 99 T C -0.273 174.503 174.700 0.127 0.000 0.978 99 T CA 0.125 62.285 62.100 0.099 0.000 1.152 99 T CB -0.093 68.827 68.868 0.085 0.000 0.914 99 T HN 0.319 nan 8.240 nan 0.000 0.539 100 H N 5.952 125.073 119.070 0.085 0.000 2.782 100 H HA 0.206 4.769 4.556 0.011 0.000 0.285 100 H C -1.859 173.524 175.328 0.091 0.000 1.093 100 H CA -2.595 53.518 56.048 0.108 0.000 1.410 100 H CB 1.397 31.267 29.762 0.180 0.000 1.439 100 H HN 0.331 nan 8.280 nan 0.000 0.469 101 P HA -0.089 nan 4.420 nan 0.000 0.219 101 P C 0.798 178.178 177.300 0.134 0.000 1.146 101 P CA 1.287 64.504 63.100 0.195 0.000 0.808 101 P CB 0.318 32.106 31.700 0.147 0.000 0.779 102 R N -2.275 118.335 120.500 0.182 0.000 2.362 102 R HA 0.220 4.566 4.340 0.010 0.000 0.227 102 R C -0.088 175.603 176.300 -1.016 0.000 0.905 102 R CA 0.196 56.073 56.100 -0.371 0.000 1.067 102 R CB 0.152 30.230 30.300 -0.371 0.000 1.078 102 R HN 0.201 nan 8.270 nan 0.000 0.516 103 F N 0.378 120.242 119.950 -0.143 0.000 2.646 103 F HA 0.336 4.868 4.527 0.009 0.000 0.336 103 F C 0.774 176.581 175.800 0.012 0.000 1.437 103 F CA -0.785 57.150 58.000 -0.109 0.000 1.142 103 F CB 1.114 39.931 39.000 -0.306 0.000 1.530 103 F HN -0.361 nan 8.300 nan 0.000 0.591 104 K N -0.029 120.428 120.400 0.094 0.000 2.288 104 K HA -0.051 4.276 4.320 0.010 0.000 0.201 104 K C 1.943 178.609 176.600 0.110 0.000 1.048 104 K CA 1.061 57.408 56.287 0.099 0.000 0.956 104 K CB -0.120 32.413 32.500 0.055 0.000 0.746 104 K HN 0.459 nan 8.250 nan 0.000 0.461 105 S N -0.027 115.755 115.700 0.137 0.000 2.593 105 S HA 0.002 4.478 4.470 0.010 0.000 0.217 105 S C 0.811 175.490 174.600 0.132 0.000 0.966 105 S CA -0.338 57.939 58.200 0.129 0.000 0.914 105 S CB -0.011 63.272 63.200 0.138 0.000 0.776 105 S HN 0.235 nan 8.310 nan 0.000 0.523 106 Q N 2.180 122.066 119.800 0.143 0.000 2.286 106 Q HA 0.045 4.392 4.340 0.010 0.000 0.290 106 Q C -0.497 175.542 176.000 0.065 0.000 1.049 106 Q CA 0.086 55.943 55.803 0.089 0.000 0.923 106 Q CB 0.493 29.282 28.738 0.085 0.000 1.183 106 Q HN 0.198 nan 8.270 nan 0.000 0.383 107 K N 3.444 123.867 120.400 0.039 0.000 2.382 107 K HA 0.109 4.435 4.320 0.010 0.000 0.275 107 K C -0.479 176.137 176.600 0.027 0.000 1.009 107 K CA 0.137 56.443 56.287 0.031 0.000 0.970 107 K CB 0.467 32.977 32.500 0.018 0.000 0.934 107 K HN 0.415 nan 8.250 nan 0.000 0.479 108 K N 2.461 122.879 120.400 0.030 0.000 2.264 108 K HA 0.294 4.620 4.320 0.010 0.000 0.277 108 K C -0.135 176.476 176.600 0.018 0.000 1.067 108 K CA -0.570 55.733 56.287 0.028 0.000 0.900 108 K CB 0.890 33.411 32.500 0.034 0.000 1.124 108 K HN 0.469 nan 8.250 nan 0.000 0.469 109 V N 0.364 120.285 119.914 0.012 0.000 2.971 109 V HA 0.545 4.671 4.120 0.010 0.000 0.309 109 V C -2.833 173.266 176.094 0.008 0.000 1.130 109 V CA -2.802 59.503 62.300 0.008 0.000 0.964 109 V CB 1.886 33.710 31.823 0.002 0.000 1.029 109 V HN 0.388 nan 8.190 nan 0.000 0.427 110 P HA 0.549 nan 4.420 nan 0.000 0.264 110 P C -0.399 176.908 177.300 0.012 0.000 1.193 110 P CA 0.619 63.724 63.100 0.009 0.000 0.763 110 P CB 0.746 32.449 31.700 0.006 0.000 0.810 111 A N 2.504 125.335 122.820 0.018 0.000 2.594 111 A HA 0.686 5.012 4.320 0.010 0.000 0.295 111 A C -0.703 176.909 177.584 0.047 0.000 1.071 111 A CA -0.539 51.514 52.037 0.027 0.000 0.685 111 A CB 1.348 20.355 19.000 0.012 0.000 1.285 111 A HN 0.396 nan 8.150 nan 0.000 0.405 112 V N -1.411 118.543 119.914 0.066 0.000 3.126 112 V HA 0.688 4.814 4.120 0.010 0.000 0.314 112 V C -0.465 175.709 176.094 0.133 0.000 1.138 112 V CA -1.273 61.087 62.300 0.100 0.000 1.034 112 V CB 1.695 33.567 31.823 0.081 0.000 1.075 112 V HN 0.803 nan 8.190 nan 0.000 0.442 113 K N 3.200 123.707 120.400 0.179 0.000 2.378 113 K HA 0.384 4.710 4.320 0.010 0.000 0.288 113 K C -2.437 174.333 176.600 0.283 0.000 1.057 113 K CA -1.179 55.223 56.287 0.191 0.000 0.971 113 K CB 0.632 33.230 32.500 0.164 0.000 0.975 113 K HN 0.627 nan 8.250 nan 0.000 0.475 114 P HA 0.169 nan 4.420 nan 0.000 0.281 114 P C -0.371 176.988 177.300 0.099 0.000 1.264 114 P CA -0.588 62.643 63.100 0.218 0.000 0.824 114 P CB 0.819 32.620 31.700 0.168 0.000 1.092 115 L N 1.398 122.579 121.223 -0.069 0.000 2.461 115 L HA 0.063 4.409 4.340 0.010 0.000 0.272 115 L C 1.995 178.856 176.870 -0.017 0.000 1.197 115 L CA -0.398 54.322 54.840 -0.200 0.000 0.836 115 L CB -0.281 41.589 42.059 -0.315 0.000 1.105 115 L HN 0.322 nan 8.230 nan 0.000 0.477 116 F N 2.092 121.941 119.950 -0.168 0.000 2.120 116 F HA -0.218 4.315 4.527 0.010 0.000 0.300 116 F C 2.528 178.212 175.800 -0.194 0.000 1.095 116 F CA 1.732 59.626 58.000 -0.177 0.000 1.249 116 F CB -0.393 38.541 39.000 -0.110 0.000 0.995 116 F HN 0.514 nan 8.300 nan 0.000 0.480 117 R N 0.366 120.746 120.500 -0.200 0.000 2.105 117 R HA -0.193 4.153 4.340 0.010 0.000 0.239 117 R C 2.167 178.343 176.300 -0.208 0.000 1.135 117 R CA 1.994 57.918 56.100 -0.293 0.000 0.967 117 R CB -0.303 29.876 30.300 -0.202 0.000 0.861 117 R HN 0.435 nan 8.270 nan 0.000 0.442 118 E N 0.419 120.543 120.200 -0.125 0.000 2.106 118 E HA -0.196 4.160 4.350 0.010 0.000 0.192 118 E C 2.051 178.607 176.600 -0.073 0.000 0.984 118 E CA 1.098 57.457 56.400 -0.067 0.000 0.806 118 E CB -0.119 29.575 29.700 -0.009 0.000 0.750 118 E HN 0.350 nan 8.360 nan 0.000 0.458 119 L N 0.977 122.129 121.223 -0.119 0.000 2.017 119 L HA -0.202 4.145 4.340 0.010 0.000 0.208 119 L C 2.229 178.993 176.870 -0.177 0.000 1.073 119 L CA 1.327 56.039 54.840 -0.213 0.000 0.745 119 L CB -0.112 41.666 42.059 -0.468 0.000 0.894 119 L HN 0.128 nan 8.230 nan 0.000 0.432 120 I N -0.077 120.348 120.570 -0.241 0.000 2.179 120 I HA -0.309 3.867 4.170 0.010 0.000 0.242 120 I C 2.448 178.512 176.117 -0.088 0.000 1.088 120 I CA 1.522 62.700 61.300 -0.204 0.000 1.357 120 I CB -0.400 37.324 38.000 -0.460 0.000 1.051 120 I HN 0.320 nan 8.210 nan 0.000 0.409 121 E N 0.380 120.512 120.200 -0.113 0.000 2.049 121 E HA -0.229 4.127 4.350 0.010 0.000 0.198 121 E C 2.167 178.752 176.600 -0.025 0.000 1.007 121 E CA 2.208 58.570 56.400 -0.062 0.000 0.809 121 E CB -0.213 29.450 29.700 -0.061 0.000 0.749 121 E HN 0.457 nan 8.360 nan 0.000 0.450 122 T N 0.744 115.285 114.554 -0.021 0.000 2.652 122 T HA -0.205 4.151 4.350 0.010 0.000 0.267 122 T C 1.971 176.677 174.700 0.010 0.000 1.039 122 T CA 1.443 63.544 62.100 0.002 0.000 1.153 122 T CB -0.347 68.532 68.868 0.020 0.000 0.863 122 T HN 0.288 nan 8.240 nan 0.000 0.428 123 A N 1.667 124.495 122.820 0.014 0.000 1.877 123 A HA -0.121 4.205 4.320 0.010 0.000 0.216 123 A C 2.317 179.923 177.584 0.038 0.000 1.186 123 A CA 1.308 53.354 52.037 0.016 0.000 0.620 123 A CB -0.426 18.580 19.000 0.010 0.000 0.822 123 A HN 0.335 nan 8.150 nan 0.000 0.443 124 E N -0.210 120.033 120.200 0.073 0.000 2.153 124 E HA -0.144 4.213 4.350 0.010 0.000 0.194 124 E C 2.120 178.737 176.600 0.027 0.000 0.988 124 E CA 1.376 57.815 56.400 0.065 0.000 0.811 124 E CB -0.373 29.362 29.700 0.057 0.000 0.746 124 E HN 0.539 nan 8.360 nan 0.000 0.466 125 K N 0.699 121.107 120.400 0.014 0.000 2.097 125 K HA -0.043 4.283 4.320 0.010 0.000 0.206 125 K C 2.263 178.866 176.600 0.005 0.000 1.049 125 K CA 0.625 56.916 56.287 0.006 0.000 0.933 125 K CB -0.489 32.012 32.500 0.003 0.000 0.717 125 K HN 0.195 nan 8.250 nan 0.000 0.442 126 L N -0.340 120.886 121.223 0.004 0.000 2.307 126 L HA 0.233 4.579 4.340 0.010 0.000 0.211 126 L C 1.099 177.965 176.870 -0.007 0.000 1.099 126 L CA 0.648 55.486 54.840 -0.003 0.000 0.816 126 L CB 0.315 42.370 42.059 -0.006 0.000 0.952 126 L HN 0.226 nan 8.230 nan 0.000 0.455 127 S N -1.682 114.016 115.700 -0.003 0.000 2.543 127 S HA 0.590 5.066 4.470 0.010 0.000 0.271 127 S C 0.030 174.637 174.600 0.011 0.000 1.148 127 S CA -0.160 58.036 58.200 -0.006 0.000 0.914 127 S CB 1.905 65.089 63.200 -0.027 0.000 1.096 127 S HN 0.059 nan 8.310 nan 0.000 0.471 128 A N 2.939 125.767 122.820 0.014 0.000 2.238 128 A HA 0.271 4.597 4.320 0.010 0.000 0.210 128 A C 1.464 179.067 177.584 0.031 0.000 1.179 128 A CA 0.062 52.117 52.037 0.030 0.000 0.827 128 A CB -0.052 18.962 19.000 0.023 0.000 0.856 128 A HN 0.624 nan 8.150 nan 0.000 0.488 129 K N -0.969 119.438 120.400 0.011 0.000 2.360 129 K HA 0.262 4.589 4.320 0.010 0.000 0.196 129 K C 0.344 176.932 176.600 -0.019 0.000 1.049 129 K CA -0.295 55.997 56.287 0.008 0.000 1.049 129 K CB -0.381 32.122 32.500 0.004 0.000 0.881 129 K HN 0.533 nan 8.250 nan 0.000 0.542 130 I N 2.518 123.053 120.570 -0.058 0.000 2.815 130 I HA -0.041 4.135 4.170 0.010 0.000 0.291 130 I C 0.223 176.211 176.117 -0.215 0.000 1.209 130 I CA 0.542 61.743 61.300 -0.163 0.000 1.431 130 I CB 0.406 38.254 38.000 -0.254 0.000 1.351 130 I HN 0.264 nan 8.210 nan 0.000 0.585 131 Q N 5.100 124.750 119.800 -0.249 0.000 2.297 131 Q HA 0.512 4.858 4.340 0.010 0.000 0.269 131 Q C -1.713 174.055 176.000 -0.387 0.000 1.051 131 Q CA -0.613 55.076 55.803 -0.189 0.000 0.869 131 Q CB 2.050 30.743 28.738 -0.076 0.000 1.346 131 Q HN 0.564 nan 8.270 nan 0.000 0.457 132 Y N 0.275 120.495 120.300 -0.133 0.000 2.462 132 Y HA 0.392 4.949 4.550 0.012 0.000 0.346 132 Y C -0.344 175.205 175.900 -0.584 0.000 0.976 132 Y CA -1.003 56.964 58.100 -0.223 0.000 1.044 132 Y CB 1.751 40.053 38.460 -0.263 0.000 1.230 132 Y HN 0.501 nan 8.280 nan 0.000 0.455 133 N N 1.358 119.789 118.700 -0.448 0.000 2.617 133 N HA 0.397 5.143 4.740 0.010 0.000 0.263 133 N C -1.013 173.919 175.510 -0.962 0.000 1.074 133 N CA -0.295 52.403 53.050 -0.586 0.000 0.841 133 N CB 1.216 39.507 38.487 -0.328 0.000 1.221 133 N HN 0.888 nan 8.380 nan 0.000 0.529 134 G N 1.441 109.664 108.800 -0.963 0.000 2.372 134 G HA2 0.345 4.312 3.960 0.010 0.000 0.323 134 G HA3 0.345 4.312 3.960 0.010 0.000 0.323 134 G C -0.836 173.806 174.900 -0.431 0.000 1.152 134 G CA -0.487 44.025 45.100 -0.981 0.000 0.906 134 G HN 0.532 nan 8.290 nan 0.000 0.460 135 E N 2.697 122.652 120.200 -0.409 0.000 2.146 135 E HA 0.260 4.616 4.350 0.010 0.000 0.282 135 E C -0.002 176.459 176.600 -0.232 0.000 0.989 135 E CA -0.610 55.626 56.400 -0.273 0.000 0.799 135 E CB 0.849 30.402 29.700 -0.245 0.000 1.088 135 E HN 0.343 nan 8.360 nan 0.000 0.397 136 I N 5.692 126.094 120.570 -0.281 0.000 2.406 136 I HA 0.025 4.201 4.170 0.010 0.000 0.293 136 I C 0.406 176.271 176.117 -0.419 0.000 1.101 136 I CA -0.099 60.914 61.300 -0.478 0.000 1.334 136 I CB 0.332 37.922 38.000 -0.683 0.000 1.421 136 I HN 0.298 nan 8.210 nan 0.000 0.513 137 K N 5.783 126.032 120.400 -0.252 0.000 2.480 137 K HA 0.143 4.469 4.320 0.010 0.000 0.241 137 K C 0.088 176.619 176.600 -0.114 0.000 1.261 137 K CA -0.094 56.120 56.287 -0.122 0.000 1.193 137 K CB -0.085 32.379 32.500 -0.060 0.000 1.598 137 K HN 0.593 nan 8.250 nan 0.000 0.278 138 S N -0.334 115.170 115.700 -0.326 0.000 2.537 138 S HA 0.636 5.112 4.470 0.010 0.000 0.301 138 S C 0.130 174.682 174.600 -0.081 0.000 1.092 138 S CA -0.673 57.246 58.200 -0.469 0.000 1.048 138 S CB 1.986 64.802 63.200 -0.640 0.000 1.053 138 S HN 0.346 nan 8.310 nan 0.000 0.501 139 T N -1.725 112.930 114.554 0.169 0.000 2.900 139 T HA 0.478 4.834 4.350 0.010 0.000 0.303 139 T C 0.890 175.715 174.700 0.208 0.000 1.142 139 T CA -0.752 61.445 62.100 0.161 0.000 1.007 139 T CB 0.912 69.864 68.868 0.140 0.000 1.156 139 T HN 0.335 nan 8.240 nan 0.000 0.490 140 V N 1.531 121.518 119.914 0.122 0.000 2.324 140 V HA -0.156 3.970 4.120 0.010 0.000 0.250 140 V C 2.532 178.678 176.094 0.088 0.000 1.060 140 V CA 2.266 64.627 62.300 0.102 0.000 1.042 140 V CB -0.984 30.881 31.823 0.069 0.000 0.650 140 V HN 0.948 nan 8.190 nan 0.000 0.450 141 E N 0.552 120.796 120.200 0.073 0.000 2.268 141 E HA -0.042 4.314 4.350 0.010 0.000 0.195 141 E C 2.166 178.772 176.600 0.009 0.000 0.995 141 E CA 0.986 57.409 56.400 0.040 0.000 0.836 141 E CB -0.521 29.200 29.700 0.035 0.000 0.763 141 E HN 0.605 nan 8.360 nan 0.000 0.491 142 G N 0.328 109.136 108.800 0.014 0.000 2.777 142 G HA2 -0.091 3.876 3.960 0.010 0.000 0.211 142 G HA3 -0.091 3.876 3.960 0.010 0.000 0.211 142 G C -0.013 174.577 174.900 -0.517 0.000 1.149 142 G CA -0.280 44.690 45.100 -0.217 0.000 0.785 142 G HN 0.088 nan 8.290 nan 0.000 0.536 143 D N 0.335 120.626 120.400 -0.182 0.000 2.533 143 D HA 0.071 4.717 4.640 0.010 0.000 0.236 143 D C 1.161 177.405 176.300 -0.092 0.000 1.137 143 D CA 0.611 54.557 54.000 -0.090 0.000 0.867 143 D CB 0.557 41.398 40.800 0.068 0.000 1.170 143 D HN 0.224 nan 8.370 nan 0.000 0.474 144 N N 1.031 119.698 118.700 -0.055 0.000 2.955 144 N HA -0.236 4.511 4.740 0.010 0.000 0.230 144 N C 0.295 175.875 175.510 0.117 0.000 0.891 144 N CA 1.501 54.599 53.050 0.081 0.000 1.002 144 N CB -1.076 37.445 38.487 0.058 0.000 1.063 144 N HN 0.514 nan 8.380 nan 0.000 0.601 145 I N -1.430 119.139 120.570 -0.002 0.000 3.345 145 I HA 0.124 4.301 4.170 0.010 0.000 0.258 145 I C 0.893 177.061 176.117 0.086 0.000 1.134 145 I CA 0.254 61.577 61.300 0.038 0.000 1.457 145 I CB -0.074 37.912 38.000 -0.023 0.000 1.425 145 I HN -0.017 nan 8.210 nan 0.000 0.461 146 D N -0.485 119.817 120.400 -0.163 0.000 2.392 146 D HA 0.112 4.758 4.640 0.010 0.000 0.206 146 D C -0.217 175.864 176.300 -0.365 0.000 1.046 146 D CA 0.568 54.482 54.000 -0.143 0.000 0.865 146 D CB 0.491 41.232 40.800 -0.099 0.000 0.969 146 D HN 0.496 nan 8.370 nan 0.000 0.509 147 H N -3.419 115.291 119.070 -0.600 0.000 2.904 147 H HA 0.425 4.987 4.556 0.010 0.000 0.290 147 H C -3.149 171.579 175.328 -1.000 0.000 1.437 147 H CA -1.663 53.667 56.048 -1.197 0.000 1.147 147 H CB -0.067 29.317 29.762 -0.631 0.000 1.824 147 H HN -0.342 nan 8.280 nan 0.000 0.505 148 P HA 0.094 nan 4.420 nan 0.000 0.277 148 P C -0.111 177.275 177.300 0.144 0.000 1.276 148 P CA -0.541 62.496 63.100 -0.104 0.000 0.788 148 P CB 0.471 32.140 31.700 -0.051 0.000 1.114 149 N N 0.597 119.360 118.700 0.105 0.000 2.307 149 N HA -0.066 4.680 4.740 0.010 0.000 0.230 149 N C 1.069 176.614 175.510 0.057 0.000 1.297 149 N CA -0.003 53.100 53.050 0.088 0.000 0.884 149 N CB 0.207 38.718 38.487 0.041 0.000 1.115 149 N HN 0.152 nan 8.380 nan 0.000 0.436 150 I N 0.513 121.069 120.570 -0.022 0.000 2.127 150 I HA -0.291 3.885 4.170 0.010 0.000 0.241 150 I C 2.494 178.380 176.117 -0.385 0.000 1.075 150 I CA 1.830 63.035 61.300 -0.157 0.000 1.334 150 I CB -1.833 36.067 38.000 -0.167 0.000 1.040 150 I HN 0.765 nan 8.210 nan 0.000 0.405 151 A N 0.595 123.111 122.820 -0.507 0.000 1.883 151 A HA -0.241 4.086 4.320 0.010 0.000 0.217 151 A C 2.311 179.748 177.584 -0.246 0.000 1.186 151 A CA 1.766 53.363 52.037 -0.733 0.000 0.624 151 A CB -0.960 17.864 19.000 -0.294 0.000 0.822 151 A HN 0.391 nan 8.150 nan 0.000 0.444 152 L N -1.869 119.310 121.223 -0.073 0.000 2.027 152 L HA -0.036 4.311 4.340 0.010 0.000 0.206 152 L C 2.159 179.080 176.870 0.085 0.000 1.074 152 L CA 1.859 56.717 54.840 0.029 0.000 0.745 152 L CB -0.897 41.188 42.059 0.045 0.000 0.898 152 L HN 0.373 nan 8.230 nan 0.000 0.433 153 F N 0.086 119.973 119.950 -0.104 0.000 2.065 153 F HA -0.292 4.241 4.527 0.010 0.000 0.298 153 F C 2.599 178.343 175.800 -0.094 0.000 1.112 153 F CA 1.695 59.627 58.000 -0.113 0.000 1.212 153 F CB -1.114 37.782 39.000 -0.174 0.000 0.975 153 F HN 0.212 nan 8.300 nan 0.000 0.476 154 C N 0.107 119.467 119.300 0.100 0.000 2.446 154 C HA -0.148 4.318 4.460 0.010 0.000 0.277 154 C C 2.499 177.575 174.990 0.143 0.000 1.275 154 C CA 1.044 60.115 59.018 0.089 0.000 1.727 154 C CB -1.114 26.729 27.740 0.173 0.000 2.010 154 C HN 0.438 nan 8.230 nan 0.000 0.486 155 D N 0.987 121.496 120.400 0.182 0.000 2.117 155 D HA -0.073 4.573 4.640 0.010 0.000 0.197 155 D C 2.080 178.412 176.300 0.054 0.000 0.987 155 D CA 1.004 55.106 54.000 0.171 0.000 0.829 155 D CB -0.453 40.468 40.800 0.202 0.000 0.961 155 D HN 0.434 nan 8.370 nan 0.000 0.460 156 L N 0.236 121.501 121.223 0.069 0.000 2.046 156 L HA -0.148 4.198 4.340 0.010 0.000 0.208 156 L C 2.528 179.425 176.870 0.044 0.000 1.077 156 L CA 0.605 55.473 54.840 0.047 0.000 0.747 156 L CB -0.348 41.742 42.059 0.051 0.000 0.896 156 L HN -0.051 nan 8.230 nan 0.000 0.432 157 V N -0.789 119.162 119.914 0.061 0.000 2.295 157 V HA -0.244 3.882 4.120 0.010 0.000 0.246 157 V C 2.385 178.456 176.094 -0.038 0.000 1.049 157 V CA 1.563 63.895 62.300 0.054 0.000 1.024 157 V CB -0.243 31.566 31.823 -0.023 0.000 0.648 157 V HN 0.196 nan 8.190 nan 0.000 0.447 158 V N 0.296 120.099 119.914 -0.185 0.000 2.427 158 V HA -0.227 3.899 4.120 0.010 0.000 0.248 158 V C 2.698 178.599 176.094 -0.322 0.000 1.051 158 V CA 1.739 63.803 62.300 -0.393 0.000 1.048 158 V CB -1.118 30.223 31.823 -0.805 0.000 0.666 158 V HN 0.556 nan 8.190 nan 0.000 0.456 159 A N -0.314 122.384 122.820 -0.203 0.000 1.908 159 A HA -0.235 4.091 4.320 0.010 0.000 0.218 159 A C 2.225 179.694 177.584 -0.193 0.000 1.181 159 A CA 1.830 53.771 52.037 -0.161 0.000 0.627 159 A CB -0.377 18.572 19.000 -0.085 0.000 0.818 159 A HN 0.539 nan 8.150 nan 0.000 0.445 160 E N -0.173 119.921 120.200 -0.176 0.000 2.072 160 E HA -0.124 4.233 4.350 0.010 0.000 0.191 160 E C 2.032 178.384 176.600 -0.414 0.000 0.985 160 E CA 1.047 57.275 56.400 -0.287 0.000 0.801 160 E CB -0.416 29.094 29.700 -0.317 0.000 0.750 160 E HN 0.738 nan 8.360 nan 0.000 0.452 161 I N 1.261 121.586 120.570 -0.409 0.000 2.163 161 I HA -0.317 3.859 4.170 0.010 0.000 0.243 161 I C 2.430 178.317 176.117 -0.384 0.000 1.085 161 I CA 1.432 62.448 61.300 -0.474 0.000 1.347 161 I CB -0.215 37.433 38.000 -0.586 0.000 1.044 161 I HN 0.026 nan 8.210 nan 0.000 0.408 162 K N 0.585 120.771 120.400 -0.357 0.000 2.057 162 K HA -0.201 4.125 4.320 0.010 0.000 0.206 162 K C 2.184 178.484 176.600 -0.498 0.000 1.050 162 K CA 1.111 57.179 56.287 -0.366 0.000 0.935 162 K CB -0.168 32.164 32.500 -0.280 0.000 0.715 162 K HN 0.198 nan 8.250 nan 0.000 0.439 163 K N 0.933 121.108 120.400 -0.374 0.000 2.063 163 K HA -0.147 4.179 4.320 0.010 0.000 0.208 163 K C 1.781 178.193 176.600 -0.313 0.000 1.048 163 K CA 1.534 57.632 56.287 -0.314 0.000 0.928 163 K CB -0.057 32.316 32.500 -0.212 0.000 0.713 163 K HN 0.130 nan 8.250 nan 0.000 0.442 164 A N -0.104 122.535 122.820 -0.302 0.000 2.218 164 A HA 0.004 4.331 4.320 0.010 0.000 0.209 164 A C -0.365 177.198 177.584 -0.035 0.000 1.168 164 A CA 0.280 52.222 52.037 -0.159 0.000 0.804 164 A CB -0.291 18.558 19.000 -0.251 0.000 0.834 164 A HN 0.587 nan 8.150 nan 0.000 0.482 165 H N -1.112 117.892 119.070 -0.111 0.000 2.770 165 H HA -0.166 4.396 4.556 0.010 0.000 0.309 165 H C 0.584 175.886 175.328 -0.043 0.000 1.206 165 H CA 1.242 57.249 56.048 -0.069 0.000 1.147 165 H CB -1.919 27.816 29.762 -0.044 0.000 1.422 165 H HN 0.844 nan 8.280 nan 0.000 0.420 166 I N -3.910 116.641 120.570 -0.032 0.000 3.941 166 I HA 0.121 4.298 4.170 0.010 0.000 0.335 166 I C 1.592 177.765 176.117 0.093 0.000 1.402 166 I CA -0.082 61.240 61.300 0.038 0.000 1.112 166 I CB 0.386 38.359 38.000 -0.046 0.000 1.043 166 I HN -0.125 nan 8.210 nan 0.000 0.395 167 T N 2.355 116.924 114.554 0.026 0.000 2.653 167 T HA -0.239 4.117 4.350 0.010 0.000 0.268 167 T C 1.589 176.369 174.700 0.133 0.000 1.035 167 T CA 2.560 64.692 62.100 0.053 0.000 1.154 167 T CB -0.454 68.415 68.868 0.002 0.000 0.862 167 T HN 0.722 nan 8.240 nan 0.000 0.441 168 D N 0.834 121.303 120.400 0.116 0.000 2.312 168 D HA -0.111 4.536 4.640 0.010 0.000 0.211 168 D C 1.616 177.999 176.300 0.138 0.000 0.964 168 D CA 0.758 54.825 54.000 0.111 0.000 0.877 168 D CB -0.296 40.554 40.800 0.083 0.000 0.924 168 D HN 0.318 nan 8.370 nan 0.000 0.515 169 R N -1.247 119.371 120.500 0.196 0.000 2.546 169 R HA 0.239 4.585 4.340 0.010 0.000 0.320 169 R C -0.683 175.799 176.300 0.303 0.000 1.021 169 R CA -0.434 55.799 56.100 0.221 0.000 1.088 169 R CB 0.314 30.762 30.300 0.246 0.000 1.278 169 R HN 0.042 nan 8.270 nan 0.000 0.557 170 F N 0.355 120.401 119.950 0.159 0.000 2.482 170 F HA 0.351 4.884 4.527 0.011 0.000 0.331 170 F C -0.296 175.559 175.800 0.092 0.000 1.115 170 F CA -0.314 57.781 58.000 0.158 0.000 0.955 170 F CB 1.882 40.928 39.000 0.077 0.000 1.136 170 F HN -0.254 nan 8.300 nan 0.000 0.452 171 T N 6.604 121.046 114.554 -0.187 0.000 2.807 171 T HA 0.383 4.739 4.350 0.010 0.000 0.279 171 T C -1.267 173.419 174.700 -0.024 0.000 0.993 171 T CA -0.584 61.501 62.100 -0.024 0.000 0.970 171 T CB 1.469 70.281 68.868 -0.093 0.000 0.950 171 T HN 0.386 nan 8.240 nan 0.000 0.441 172 L N 5.237 126.562 121.223 0.170 0.000 2.272 172 L HA 0.478 4.824 4.340 0.010 0.000 0.289 172 L C -0.111 176.763 176.870 0.006 0.000 1.032 172 L CA -0.460 54.472 54.840 0.153 0.000 0.810 172 L CB 0.956 43.120 42.059 0.176 0.000 1.205 172 L HN 0.837 nan 8.230 nan 0.000 0.422 173 Q N 3.634 123.376 119.800 -0.097 0.000 2.306 173 Q HA 0.726 5.072 4.340 0.010 0.000 0.265 173 Q C -1.196 174.699 176.000 -0.174 0.000 1.022 173 Q CA -0.759 54.957 55.803 -0.145 0.000 0.853 173 Q CB 2.575 31.176 28.738 -0.228 0.000 1.327 173 Q HN 0.528 nan 8.270 nan 0.000 0.449 174 S N 0.640 116.239 115.700 -0.168 0.000 2.552 174 S HA 0.414 4.891 4.470 0.010 0.000 0.272 174 S C -0.873 173.634 174.600 -0.155 0.000 1.150 174 S CA -0.615 57.488 58.200 -0.162 0.000 0.849 174 S CB 0.791 63.929 63.200 -0.103 0.000 1.113 174 S HN 0.642 nan 8.310 nan 0.000 0.458 175 F N 1.303 121.223 119.950 -0.049 0.000 2.456 175 F HA 0.208 4.741 4.527 0.010 0.000 0.298 175 F C 1.352 177.186 175.800 0.056 0.000 1.104 175 F CA 0.339 58.345 58.000 0.010 0.000 1.435 175 F CB 0.217 39.202 39.000 -0.025 0.000 1.078 175 F HN 0.470 nan 8.300 nan 0.000 0.546 176 D N 0.694 121.193 120.400 0.166 0.000 2.393 176 D HA 0.068 4.715 4.640 0.010 0.000 0.232 176 D C 1.472 177.820 176.300 0.080 0.000 1.192 176 D CA 0.076 54.133 54.000 0.094 0.000 0.882 176 D CB 1.115 41.913 40.800 -0.003 0.000 1.038 176 D HN 0.093 nan 8.370 nan 0.000 0.499 177 V N 3.129 123.104 119.914 0.101 0.000 2.546 177 V HA -0.260 3.866 4.120 0.010 0.000 0.254 177 V C 2.060 178.192 176.094 0.064 0.000 1.076 177 V CA 1.268 63.600 62.300 0.052 0.000 1.087 177 V CB -0.651 31.189 31.823 0.028 0.000 0.674 177 V HN 0.394 nan 8.190 nan 0.000 0.470 178 R N 1.213 121.750 120.500 0.062 0.000 2.075 178 R HA 0.063 4.409 4.340 0.010 0.000 0.232 178 R C 2.600 178.950 176.300 0.083 0.000 1.126 178 R CA 1.521 57.663 56.100 0.070 0.000 0.963 178 R CB -0.734 29.595 30.300 0.047 0.000 0.858 178 R HN 0.604 nan 8.270 nan 0.000 0.435 179 A N 1.356 124.193 122.820 0.029 0.000 1.930 179 A HA -0.088 4.238 4.320 0.010 0.000 0.217 179 A C 2.193 179.842 177.584 0.107 0.000 1.175 179 A CA 1.047 53.091 52.037 0.013 0.000 0.627 179 A CB -0.471 18.451 19.000 -0.131 0.000 0.815 179 A HN 0.150 nan 8.150 nan 0.000 0.443 180 L N -0.575 120.715 121.223 0.111 0.000 2.046 180 L HA -0.171 4.175 4.340 0.010 0.000 0.208 180 L C 2.632 179.655 176.870 0.255 0.000 1.077 180 L CA 1.260 56.217 54.840 0.195 0.000 0.747 180 L CB -0.631 41.535 42.059 0.177 0.000 0.896 180 L HN 0.337 nan 8.230 nan 0.000 0.432 181 E N -0.265 120.079 120.200 0.240 0.000 2.051 181 E HA -0.185 4.171 4.350 0.010 0.000 0.192 181 E C 0.862 177.528 176.600 0.109 0.000 0.991 181 E CA 0.818 57.342 56.400 0.208 0.000 0.799 181 E CB -0.367 29.440 29.700 0.179 0.000 0.748 181 E HN 0.334 nan 8.360 nan 0.000 0.449 185 S N 0.570 116.020 115.700 -0.417 0.000 2.357 185 S HA -0.083 4.393 4.470 0.010 0.000 0.221 185 S C 1.601 175.889 174.600 -0.520 0.000 1.031 185 S CA 1.445 59.374 58.200 -0.452 0.000 0.982 185 S CB 0.013 63.017 63.200 -0.327 0.000 0.853 185 S HN 0.376 nan 8.310 nan 0.000 0.458 186 Q N -0.266 119.113 119.800 -0.701 0.000 2.212 186 Q HA 0.112 4.458 4.340 0.010 0.000 0.199 186 Q C -0.199 175.204 176.000 -0.996 0.000 0.950 186 Q CA 0.948 56.165 55.803 -0.977 0.000 0.863 186 Q CB -0.031 27.795 28.738 -1.520 0.000 0.944 186 Q HN 0.639 nan 8.270 nan 0.000 0.465 187 Y N 0.194 120.340 120.300 -0.257 0.000 2.470 187 Y HA 0.270 4.826 4.550 0.011 0.000 0.352 187 Y C -1.681 174.126 175.900 -0.156 0.000 0.967 187 Y CA -2.424 55.576 58.100 -0.166 0.000 1.121 187 Y CB 0.823 39.215 38.460 -0.113 0.000 1.149 187 Y HN 0.037 nan 8.280 nan 0.000 0.641 188 P HA -0.136 nan 4.420 nan 0.000 0.228 188 P C 0.630 177.906 177.300 -0.040 0.000 1.151 188 P CA 1.368 64.372 63.100 -0.160 0.000 0.770 188 P CB 0.355 31.895 31.700 -0.266 0.000 0.786 189 D N -0.485 119.918 120.400 0.005 0.000 2.355 189 D HA -0.033 4.613 4.640 0.010 0.000 0.218 189 D C 0.718 177.053 176.300 0.059 0.000 1.004 189 D CA 0.059 54.077 54.000 0.029 0.000 0.880 189 D CB -0.573 40.243 40.800 0.026 0.000 0.911 189 D HN 0.245 nan 8.370 nan 0.000 0.528 190 I N 1.133 121.749 120.570 0.076 0.000 2.312 190 I HA 0.122 4.298 4.170 0.010 0.000 0.290 190 I C 0.486 176.681 176.117 0.130 0.000 1.008 190 I CA -0.837 60.528 61.300 0.109 0.000 1.226 190 I CB 1.137 39.194 38.000 0.095 0.000 1.371 190 I HN -0.370 nan 8.210 nan 0.000 0.468 191 K N 6.609 127.091 120.400 0.138 0.000 2.485 191 K HA 0.263 4.589 4.320 0.010 0.000 0.277 191 K C -0.753 175.931 176.600 0.139 0.000 0.990 191 K CA 0.171 56.535 56.287 0.129 0.000 0.994 191 K CB 0.570 33.132 32.500 0.103 0.000 0.906 191 K HN 0.473 nan 8.250 nan 0.000 0.488 192 L N 1.225 122.539 121.223 0.151 0.000 2.342 192 L HA 0.337 4.684 4.340 0.010 0.000 0.271 192 L C -0.010 176.929 176.870 0.114 0.000 1.008 192 L CA -0.736 54.194 54.840 0.149 0.000 0.818 192 L CB 1.961 44.157 42.059 0.229 0.000 1.296 192 L HN 0.524 nan 8.230 nan 0.000 0.427 193 S N 1.191 116.929 115.700 0.063 0.000 2.478 193 S HA 0.410 4.886 4.470 0.010 0.000 0.312 193 S C -1.205 173.424 174.600 0.047 0.000 1.094 193 S CA -0.433 57.788 58.200 0.037 0.000 1.081 193 S CB 0.757 63.932 63.200 -0.042 0.000 1.007 193 S HN 0.390 nan 8.310 nan 0.000 0.475 194 Y N 6.367 126.600 120.300 -0.112 0.000 2.454 194 Y HA 0.489 5.045 4.550 0.010 0.000 0.345 194 Y C -0.833 174.890 175.900 -0.295 0.000 0.970 194 Y CA -1.368 56.632 58.100 -0.166 0.000 1.204 194 Y CB 0.095 38.495 38.460 -0.100 0.000 1.122 194 Y HN 0.600 nan 8.280 nan 0.000 0.514 195 L N 6.989 127.996 121.223 -0.359 0.000 2.331 195 L HA 0.462 4.809 4.340 0.010 0.000 0.278 195 L C -0.635 175.862 176.870 -0.622 0.000 1.106 195 L CA -0.626 53.801 54.840 -0.689 0.000 0.824 195 L CB 0.818 42.005 42.059 -1.453 0.000 1.142 195 L HN 0.339 nan 8.230 nan 0.000 0.443 196 V N 3.124 122.831 119.914 -0.345 0.000 2.577 196 V HA 0.236 4.362 4.120 0.010 0.000 0.303 196 V C 0.275 176.513 176.094 0.240 0.000 1.042 196 V CA -0.448 61.756 62.300 -0.160 0.000 0.872 196 V CB 1.765 33.272 31.823 -0.526 0.000 0.998 196 V HN 0.949 nan 8.190 nan 0.000 0.423 197 E N 1.762 122.174 120.200 0.352 0.000 2.676 197 E HA 0.155 4.512 4.350 0.010 0.000 0.225 197 E C 0.291 176.958 176.600 0.112 0.000 0.944 197 E CA -0.131 56.440 56.400 0.284 0.000 1.156 197 E CB 0.991 30.965 29.700 0.457 0.000 1.117 197 E HN 0.675 nan 8.360 nan 0.000 0.523 198 T N -0.867 113.736 114.554 0.081 0.000 2.944 198 T HA 0.340 4.696 4.350 0.010 0.000 0.284 198 T C -0.035 174.685 174.700 0.034 0.000 1.010 198 T CA -0.944 61.188 62.100 0.052 0.000 1.025 198 T CB 2.244 71.147 68.868 0.058 0.000 1.079 198 T HN 0.094 nan 8.240 nan 0.000 0.516 199 K N 0.246 120.661 120.400 0.026 0.000 2.448 199 K HA 0.477 4.803 4.320 0.010 0.000 0.278 199 K C 0.167 176.785 176.600 0.029 0.000 1.009 199 K CA 0.271 56.569 56.287 0.020 0.000 0.995 199 K CB -0.417 32.092 32.500 0.015 0.000 0.917 199 K HN 1.087 nan 8.250 nan 0.000 0.481 200 G N 1.611 110.426 108.800 0.026 0.000 2.386 200 G HA2 0.064 4.030 3.960 0.010 0.000 0.302 200 G HA3 0.064 4.030 3.960 0.010 0.000 0.302 200 G C -0.681 174.235 174.900 0.026 0.000 1.629 200 G CA -0.553 44.566 45.100 0.032 0.000 0.917 200 G HN 0.690 nan 8.290 nan 0.000 0.676 201 T N -0.235 114.329 114.554 0.016 0.000 2.855 201 T HA 0.296 4.652 4.350 0.010 0.000 0.314 201 T C 1.734 176.435 174.700 0.001 0.000 1.077 201 T CA 0.362 62.463 62.100 0.001 0.000 1.095 201 T CB 1.211 70.075 68.868 -0.007 0.000 0.987 201 T HN 1.322 nan 8.240 nan 0.000 0.546 202 L N 1.233 122.432 121.223 -0.041 0.000 2.042 202 L HA -0.023 4.323 4.340 0.010 0.000 0.210 202 L C 2.694 179.525 176.870 -0.066 0.000 1.076 202 L CA 2.088 56.866 54.840 -0.103 0.000 0.749 202 L CB -0.883 41.044 42.059 -0.220 0.000 0.893 202 L HN 0.937 nan 8.230 nan 0.000 0.432 203 K N -0.417 119.954 120.400 -0.049 0.000 2.032 203 K HA -0.265 4.061 4.320 0.010 0.000 0.209 203 K C 2.361 178.963 176.600 0.003 0.000 1.048 203 K CA 1.795 58.065 56.287 -0.029 0.000 0.927 203 K CB -0.265 32.220 32.500 -0.025 0.000 0.712 203 K HN 0.320 nan 8.250 nan 0.000 0.441 204 K N 0.183 120.594 120.400 0.017 0.000 2.026 204 K HA -0.192 4.134 4.320 0.010 0.000 0.208 204 K C 2.097 178.745 176.600 0.079 0.000 1.048 204 K CA 1.535 57.845 56.287 0.039 0.000 0.929 204 K CB 0.023 32.546 32.500 0.037 0.000 0.713 204 K HN 0.232 nan 8.250 nan 0.000 0.439 205 Q N 0.648 120.516 119.800 0.113 0.000 2.084 205 Q HA -0.116 4.230 4.340 0.010 0.000 0.202 205 Q C 2.314 178.497 176.000 0.304 0.000 0.978 205 Q CA 1.206 57.147 55.803 0.229 0.000 0.844 205 Q CB -0.268 28.628 28.738 0.263 0.000 0.898 205 Q HN 0.396 nan 8.270 nan 0.000 0.426 206 L N 0.564 121.895 121.223 0.179 0.000 2.217 206 L HA -0.125 4.221 4.340 0.010 0.000 0.211 206 L C 1.972 178.827 176.870 -0.025 0.000 1.107 206 L CA 0.747 55.637 54.840 0.083 0.000 0.783 206 L CB -0.276 41.778 42.059 -0.008 0.000 0.919 206 L HN 0.217 nan 8.230 nan 0.000 0.442 207 E N 0.280 120.483 120.200 0.004 0.000 2.409 207 E HA -0.169 4.187 4.350 0.010 0.000 0.198 207 E C 1.675 178.263 176.600 -0.020 0.000 1.024 207 E CA 0.526 56.917 56.400 -0.015 0.000 0.861 207 E CB 0.107 29.809 29.700 0.003 0.000 0.788 207 E HN 0.439 nan 8.360 nan 0.000 0.521 208 K N 0.061 120.459 120.400 -0.002 0.000 2.432 208 K HA 0.055 4.382 4.320 0.010 0.000 0.196 208 K C 0.409 176.939 176.600 -0.116 0.000 1.038 208 K CA 0.400 56.682 56.287 -0.008 0.000 0.986 208 K CB 0.322 32.876 32.500 0.090 0.000 0.782 208 K HN 0.054 nan 8.250 nan 0.000 0.485 209 L N -0.038 121.043 121.223 -0.236 0.000 2.333 209 L HA 0.159 4.505 4.340 0.010 0.000 0.269 209 L C 1.120 177.854 176.870 -0.226 0.000 1.010 209 L CA -0.509 54.118 54.840 -0.355 0.000 0.818 209 L CB 1.947 43.512 42.059 -0.822 0.000 1.306 209 L HN -0.066 nan 8.230 nan 0.000 0.430 210 S N 0.452 116.108 115.700 -0.074 0.000 2.593 210 S HA 0.163 4.639 4.470 0.010 0.000 0.217 210 S C -0.069 174.597 174.600 0.109 0.000 0.966 210 S CA -0.212 58.021 58.200 0.056 0.000 0.914 210 S CB -0.367 62.924 63.200 0.152 0.000 0.776 210 S HN 0.453 nan 8.310 nan 0.000 0.523 211 F N -1.637 118.201 119.950 -0.187 0.000 2.711 211 F HA 0.718 5.251 4.527 0.010 0.000 0.313 211 F C -1.082 174.593 175.800 -0.209 0.000 1.141 211 F CA -1.190 56.671 58.000 -0.233 0.000 0.941 211 F CB 0.828 39.493 39.000 -0.558 0.000 1.349 211 F HN -0.289 nan 8.300 nan 0.000 0.464 212 T N 3.688 118.172 114.554 -0.117 0.000 2.733 212 T HA 0.471 4.827 4.350 0.010 0.000 0.294 212 T C -2.431 172.262 174.700 -0.012 0.000 0.956 212 T CA -0.919 61.096 62.100 -0.142 0.000 0.987 212 T CB 0.838 69.697 68.868 -0.016 0.000 0.920 212 T HN 0.466 nan 8.240 nan 0.000 0.470 213 P HA 0.337 nan 4.420 nan 0.000 0.276 213 P C 0.687 178.066 177.300 0.131 0.000 1.261 213 P CA -0.530 62.632 63.100 0.104 0.000 0.800 213 P CB 0.763 32.475 31.700 0.021 0.000 1.066 214 A N 0.968 123.879 122.820 0.152 0.000 1.933 214 A HA 0.041 4.367 4.320 0.010 0.000 0.218 214 A C 0.976 178.624 177.584 0.108 0.000 1.175 214 A CA 1.446 53.554 52.037 0.118 0.000 0.628 214 A CB -0.642 18.421 19.000 0.105 0.000 0.814 214 A HN 0.402 nan 8.150 nan 0.000 0.444 215 V N -1.475 118.508 119.914 0.115 0.000 2.656 215 V HA 0.378 4.504 4.120 0.010 0.000 0.307 215 V C -1.177 175.018 176.094 0.168 0.000 1.051 215 V CA -0.712 61.655 62.300 0.111 0.000 0.893 215 V CB 1.608 33.460 31.823 0.049 0.000 0.999 215 V HN 0.348 nan 8.190 nan 0.000 0.426 216 Y N 2.822 123.145 120.300 0.039 0.000 2.335 216 Y HA 0.599 5.155 4.550 0.010 0.000 0.339 216 Y C 0.412 176.307 175.900 -0.008 0.000 0.987 216 Y CA -0.094 58.020 58.100 0.024 0.000 1.140 216 Y CB 1.840 40.302 38.460 0.004 0.000 1.173 216 Y HN 0.577 nan 8.280 nan 0.000 0.486 217 S N 9.124 124.575 115.700 -0.416 0.000 2.259 217 S HA 0.439 4.915 4.470 0.010 0.000 0.181 217 S C -3.096 171.386 174.600 -0.195 0.000 1.589 217 S CA -1.432 56.664 58.200 -0.173 0.000 1.234 217 S CB 0.232 63.401 63.200 -0.052 0.000 1.119 217 S HN 0.529 nan 8.310 nan 0.000 0.458 218 P HA 0.279 nan 4.420 nan 0.000 0.287 218 P C -0.699 176.058 177.300 -0.904 0.000 1.270 218 P CA -0.512 62.327 63.100 -0.436 0.000 0.844 218 P CB 0.747 32.261 31.700 -0.310 0.000 1.068 219 D N 1.266 120.973 120.400 -1.154 0.000 2.583 219 D HA -0.102 4.544 4.640 0.010 0.000 0.232 219 D C 1.455 177.297 176.300 -0.763 0.000 1.128 219 D CA 0.274 53.354 54.000 -1.532 0.000 0.859 219 D CB 1.010 41.276 40.800 -0.889 0.000 1.169 219 D HN 0.034 nan 8.370 nan 0.000 0.481 220 V N 4.139 123.667 119.914 -0.645 0.000 2.370 220 V HA -0.328 3.799 4.120 0.010 0.000 0.252 220 V C 2.347 178.309 176.094 -0.221 0.000 1.068 220 V CA 3.285 65.390 62.300 -0.325 0.000 1.061 220 V CB -0.726 30.971 31.823 -0.210 0.000 0.656 220 V HN 0.883 nan 8.190 nan 0.000 0.455 221 T N -1.825 112.598 114.554 -0.220 0.000 2.929 221 T HA -0.149 4.207 4.350 0.010 0.000 0.271 221 T C 1.666 176.297 174.700 -0.114 0.000 1.085 221 T CA 1.898 63.917 62.100 -0.135 0.000 1.125 221 T CB -0.517 68.285 68.868 -0.109 0.000 0.874 221 T HN 0.528 nan 8.240 nan 0.000 0.494 222 L N 0.831 121.967 121.223 -0.144 0.000 2.509 222 L HA 0.254 4.600 4.340 0.010 0.000 0.222 222 L C 0.623 177.454 176.870 -0.064 0.000 1.123 222 L CA -0.256 54.528 54.840 -0.093 0.000 0.856 222 L CB -0.122 41.880 42.059 -0.095 0.000 0.985 222 L HN 0.137 nan 8.230 nan 0.000 0.456 223 V N 0.823 120.687 119.914 -0.082 0.000 2.572 223 V HA 0.141 4.267 4.120 0.010 0.000 0.291 223 V C 0.515 176.582 176.094 -0.044 0.000 1.039 223 V CA -0.064 62.203 62.300 -0.054 0.000 1.055 223 V CB 0.985 32.770 31.823 -0.064 0.000 0.969 223 V HN 0.417 nan 8.190 nan 0.000 0.482 224 S N 3.444 119.120 115.700 -0.040 0.000 2.599 224 S HA 0.565 5.042 4.470 0.010 0.000 0.287 224 S C 0.430 175.002 174.600 -0.048 0.000 1.105 224 S CA -0.821 57.354 58.200 -0.040 0.000 0.899 224 S CB 2.082 65.259 63.200 -0.039 0.000 1.100 224 S HN 0.495 nan 8.310 nan 0.000 0.482 225 K N 1.643 122.019 120.400 -0.039 0.000 2.032 225 K HA -0.116 4.210 4.320 0.010 0.000 0.209 225 K C 2.215 178.782 176.600 -0.055 0.000 1.048 225 K CA 2.428 58.691 56.287 -0.040 0.000 0.927 225 K CB -0.826 31.661 32.500 -0.023 0.000 0.712 225 K HN 0.676 nan 8.250 nan 0.000 0.441 226 K N -0.323 120.048 120.400 -0.049 0.000 2.147 226 K HA -0.078 4.248 4.320 0.010 0.000 0.205 226 K C 1.602 178.154 176.600 -0.081 0.000 1.049 226 K CA 1.744 57.999 56.287 -0.053 0.000 0.936 226 K CB -1.046 31.429 32.500 -0.042 0.000 0.722 226 K HN 0.355 nan 8.250 nan 0.000 0.446 227 D N 0.436 120.780 120.400 -0.093 0.000 2.162 227 D HA 0.203 4.850 4.640 0.010 0.000 0.203 227 D C 1.934 178.122 176.300 -0.186 0.000 0.967 227 D CA 0.965 54.884 54.000 -0.136 0.000 0.840 227 D CB -0.235 40.494 40.800 -0.118 0.000 0.972 227 D HN 0.363 nan 8.370 nan 0.000 0.482 228 I N 1.119 121.581 120.570 -0.179 0.000 2.179 228 I HA -0.251 3.925 4.170 0.010 0.000 0.242 228 I C 1.750 177.615 176.117 -0.421 0.000 1.088 228 I CA 1.150 62.265 61.300 -0.308 0.000 1.357 228 I CB -0.060 37.795 38.000 -0.242 0.000 1.051 228 I HN -0.102 nan 8.210 nan 0.000 0.409 229 D N 0.914 121.188 120.400 -0.209 0.000 2.117 229 D HA -0.134 4.513 4.640 0.010 0.000 0.197 229 D C 2.239 178.501 176.300 -0.064 0.000 0.987 229 D CA 1.509 55.455 54.000 -0.089 0.000 0.829 229 D CB -0.207 40.577 40.800 -0.026 0.000 0.961 229 D HN 0.350 nan 8.370 nan 0.000 0.460 230 A N 1.098 123.860 122.820 -0.097 0.000 1.902 230 A HA -0.063 4.263 4.320 0.010 0.000 0.217 230 A C 2.323 179.851 177.584 -0.094 0.000 1.181 230 A CA 2.255 54.240 52.037 -0.086 0.000 0.623 230 A CB -0.717 18.221 19.000 -0.104 0.000 0.818 230 A HN 0.237 nan 8.150 nan 0.000 0.443 231 A N -0.829 121.894 122.820 -0.161 0.000 1.902 231 A HA -0.184 4.142 4.320 0.010 0.000 0.217 231 A C 1.921 179.513 177.584 0.014 0.000 1.181 231 A CA 1.666 53.620 52.037 -0.139 0.000 0.623 231 A CB -1.049 17.822 19.000 -0.215 0.000 0.818 231 A HN 0.761 nan 8.150 nan 0.000 0.443 232 H N -0.905 118.150 119.070 -0.026 0.000 2.352 232 H HA -0.151 4.411 4.556 0.010 0.000 0.299 232 H C 2.219 177.542 175.328 -0.008 0.000 1.097 232 H CA 1.486 57.530 56.048 -0.006 0.000 1.311 232 H CB 0.049 29.812 29.762 0.001 0.000 1.377 232 H HN 0.509 nan 8.280 nan 0.000 0.504 233 K N 1.130 121.598 120.400 0.113 0.000 2.074 233 K HA -0.145 4.182 4.320 0.010 0.000 0.209 233 K C 1.710 178.332 176.600 0.036 0.000 1.048 233 K CA 1.113 57.432 56.287 0.053 0.000 0.926 233 K CB -0.049 32.465 32.500 0.022 0.000 0.713 233 K HN 0.239 nan 8.250 nan 0.000 0.444 234 L N 0.199 121.438 121.223 0.027 0.000 2.610 234 L HA 0.121 4.467 4.340 0.010 0.000 0.232 234 L C 0.901 177.794 176.870 0.037 0.000 1.149 234 L CA 0.163 55.014 54.840 0.018 0.000 0.872 234 L CB -0.370 41.683 42.059 -0.010 0.000 0.992 234 L HN 0.529 nan 8.230 nan 0.000 0.447 238 V N 3.761 123.765 119.914 0.150 0.000 2.378 238 V HA 0.538 4.664 4.120 0.010 0.000 0.288 238 V C -0.264 175.857 176.094 0.045 0.000 1.016 238 V CA -0.445 61.918 62.300 0.104 0.000 0.840 238 V CB 1.484 33.334 31.823 0.045 0.000 0.994 238 V HN 0.536 nan 8.190 nan 0.000 0.431 239 I N 7.540 128.122 120.570 0.019 0.000 2.563 239 I HA 0.347 4.523 4.170 0.010 0.000 0.276 239 I C -2.558 173.568 176.117 0.015 0.000 1.074 239 I CA -1.619 59.670 61.300 -0.019 0.000 1.124 239 I CB 2.227 40.197 38.000 -0.050 0.000 1.225 239 I HN 0.432 nan 8.210 nan 0.000 0.482 240 P HA 0.268 nan 4.420 nan 0.000 0.278 240 P C -1.193 176.119 177.300 0.020 0.000 1.266 240 P CA -0.140 62.908 63.100 -0.087 0.000 0.807 240 P CB 0.922 32.541 31.700 -0.135 0.000 1.094 241 W N -2.098 119.157 121.300 -0.076 0.000 3.062 241 W HA 0.492 5.158 4.660 0.009 0.000 0.336 241 W C -1.774 174.696 176.519 -0.082 0.000 1.224 241 W CA -0.918 56.364 57.345 -0.106 0.000 1.159 241 W CB 0.323 29.694 29.460 -0.148 0.000 1.454 241 W HN 0.043 nan 8.180 nan 0.000 0.569 242 T N 2.161 116.849 114.554 0.223 0.000 2.756 242 T HA 0.404 4.761 4.350 0.010 0.000 0.290 242 T C -0.426 174.320 174.700 0.076 0.000 0.985 242 T CA -0.302 61.851 62.100 0.088 0.000 0.955 242 T CB 1.351 70.142 68.868 -0.129 0.000 0.930 242 T HN 0.276 nan 8.240 nan 0.000 0.451 243 V N 4.835 124.802 119.914 0.089 0.000 2.328 243 V HA 0.386 4.512 4.120 0.010 0.000 0.278 243 V C 0.339 176.515 176.094 0.137 0.000 1.021 243 V CA -0.783 61.572 62.300 0.091 0.000 0.838 243 V CB 1.115 32.987 31.823 0.082 0.000 0.999 243 V HN 0.770 nan 8.190 nan 0.000 0.447 244 N N 2.425 121.205 118.700 0.134 0.000 2.197 244 N HA 0.118 4.864 4.740 0.010 0.000 0.228 244 N C 0.391 175.925 175.510 0.040 0.000 1.212 244 N CA 0.103 53.279 53.050 0.211 0.000 0.883 244 N CB 1.310 40.004 38.487 0.346 0.000 1.107 244 N HN 0.841 nan 8.380 nan 0.000 0.519 245 T N -3.592 110.955 114.554 -0.011 0.000 2.900 245 T HA 0.344 4.700 4.350 0.010 0.000 0.295 245 T C 0.966 175.607 174.700 -0.098 0.000 1.044 245 T CA -0.761 61.294 62.100 -0.076 0.000 0.995 245 T CB 2.970 71.796 68.868 -0.070 0.000 1.072 245 T HN -0.126 nan 8.240 nan 0.000 0.473 246 K N 0.784 121.105 120.400 -0.132 0.000 2.063 246 K HA -0.175 4.151 4.320 0.010 0.000 0.208 246 K C 1.586 178.109 176.600 -0.127 0.000 1.048 246 K CA 1.896 58.084 56.287 -0.166 0.000 0.928 246 K CB -0.126 32.280 32.500 -0.156 0.000 0.713 246 K HN 0.695 nan 8.250 nan 0.000 0.442 247 E N 0.801 120.945 120.200 -0.093 0.000 2.072 247 E HA -0.152 4.204 4.350 0.010 0.000 0.191 247 E C 1.810 178.376 176.600 -0.057 0.000 0.985 247 E CA 1.492 57.849 56.400 -0.072 0.000 0.801 247 E CB 0.031 29.696 29.700 -0.058 0.000 0.750 247 E HN 0.411 nan 8.360 nan 0.000 0.452 248 E N 0.153 120.324 120.200 -0.050 0.000 2.110 248 E HA -0.143 4.213 4.350 0.010 0.000 0.193 248 E C 2.054 178.644 176.600 -0.016 0.000 0.988 248 E CA 0.783 57.165 56.400 -0.029 0.000 0.804 248 E CB -0.120 29.568 29.700 -0.020 0.000 0.745 248 E HN 0.271 nan 8.360 nan 0.000 0.458 249 I N 1.220 121.771 120.570 -0.031 0.000 2.179 249 I HA -0.270 3.906 4.170 0.010 0.000 0.242 249 I C 2.237 178.345 176.117 -0.016 0.000 1.088 249 I CA 1.277 62.574 61.300 -0.005 0.000 1.357 249 I CB -0.186 37.745 38.000 -0.116 0.000 1.051 249 I HN 0.098 nan 8.210 nan 0.000 0.409 250 E N 0.144 120.303 120.200 -0.068 0.000 2.077 250 E HA -0.186 4.170 4.350 0.010 0.000 0.193 250 E C 2.144 178.724 176.600 -0.033 0.000 0.989 250 E CA 1.815 58.175 56.400 -0.066 0.000 0.800 250 E CB -0.119 29.532 29.700 -0.081 0.000 0.746 250 E HN 0.439 nan 8.360 nan 0.000 0.452 251 T N 1.518 116.058 114.554 -0.024 0.000 2.684 251 T HA -0.155 4.201 4.350 0.010 0.000 0.267 251 T C 1.940 176.644 174.700 0.008 0.000 1.036 251 T CA 0.974 63.067 62.100 -0.012 0.000 1.148 251 T CB -0.226 68.632 68.868 -0.017 0.000 0.863 251 T HN 0.080 nan 8.240 nan 0.000 0.436 252 L N 0.160 121.398 121.223 0.026 0.000 2.046 252 L HA -0.026 4.320 4.340 0.010 0.000 0.208 252 L C 2.455 179.383 176.870 0.097 0.000 1.077 252 L CA 1.106 55.982 54.840 0.060 0.000 0.747 252 L CB -0.568 41.543 42.059 0.087 0.000 0.896 252 L HN 0.264 nan 8.230 nan 0.000 0.432 253 I N -0.214 120.410 120.570 0.090 0.000 2.208 253 I HA -0.322 3.854 4.170 0.010 0.000 0.245 253 I C 2.768 178.911 176.117 0.043 0.000 1.097 253 I CA 1.697 63.038 61.300 0.068 0.000 1.363 253 I CB -0.343 37.611 38.000 -0.076 0.000 1.051 253 I HN 0.375 nan 8.210 nan 0.000 0.413 254 S N 0.991 116.701 115.700 0.017 0.000 2.447 254 S HA -0.073 4.403 4.470 0.010 0.000 0.233 254 S C 1.813 176.429 174.600 0.027 0.000 1.006 254 S CA 0.802 59.010 58.200 0.012 0.000 0.957 254 S CB -0.589 62.609 63.200 -0.003 0.000 0.773 254 S HN 0.468 nan 8.310 nan 0.000 0.507 255 L N 0.588 121.833 121.223 0.036 0.000 2.558 255 L HA 0.323 4.669 4.340 0.010 0.000 0.225 255 L C 1.861 178.767 176.870 0.059 0.000 1.128 255 L CA 0.453 55.312 54.840 0.033 0.000 0.868 255 L CB -0.573 41.496 42.059 0.017 0.000 1.006 255 L HN 0.628 nan 8.230 nan 0.000 0.454 256 G N 0.500 109.362 108.800 0.103 0.000 2.148 256 G HA2 -0.229 3.737 3.960 0.010 0.000 0.203 256 G HA3 -0.229 3.737 3.960 0.010 0.000 0.203 256 G C 0.332 175.380 174.900 0.247 0.000 0.993 256 G CA -0.007 45.200 45.100 0.178 0.000 0.661 256 G HN 0.163 nan 8.290 nan 0.000 0.518 257 V N -1.920 118.117 119.914 0.205 0.000 3.139 257 V HA 0.461 4.587 4.120 0.010 0.000 0.307 257 V C 0.964 177.228 176.094 0.285 0.000 1.095 257 V CA 0.836 63.262 62.300 0.210 0.000 1.160 257 V CB 1.105 33.027 31.823 0.165 0.000 1.003 257 V HN 0.145 nan 8.190 nan 0.000 0.489 258 D N 1.997 122.468 120.400 0.118 0.000 2.349 258 D HA 0.358 5.005 4.640 0.010 0.000 0.214 258 D C 0.653 176.616 176.300 -0.561 0.000 1.063 258 D CA 1.251 55.229 54.000 -0.037 0.000 0.847 258 D CB 1.131 41.946 40.800 0.026 0.000 0.933 258 D HN 1.001 nan 8.370 nan 0.000 0.513 259 G N 0.294 108.635 108.800 -0.764 0.000 2.441 259 G HA2 0.434 4.400 3.960 0.010 0.000 0.294 259 G HA3 0.434 4.400 3.960 0.010 0.000 0.294 259 G C -1.963 172.665 174.900 -0.453 0.000 1.393 259 G CA -0.583 43.862 45.100 -1.092 0.000 0.796 259 G HN -0.052 nan 8.290 nan 0.000 0.494 260 I N 0.387 120.804 120.570 -0.254 0.000 2.607 260 I HA 0.406 4.582 4.170 0.010 0.000 0.290 260 I C -0.738 175.421 176.117 0.069 0.000 1.129 260 I CA -0.556 60.790 61.300 0.077 0.000 1.042 260 I CB 1.932 40.172 38.000 0.401 0.000 1.242 260 I HN 0.413 nan 8.210 nan 0.000 0.421 261 I N 4.356 124.986 120.570 0.101 0.000 2.315 261 I HA 0.379 4.555 4.170 0.010 0.000 0.291 261 I C 0.250 176.441 176.117 0.123 0.000 1.006 261 I CA -0.048 61.316 61.300 0.107 0.000 1.265 261 I CB 1.731 39.793 38.000 0.104 0.000 1.387 261 I HN 0.503 nan 8.210 nan 0.000 0.475 262 T N 3.234 117.888 114.554 0.167 0.000 2.933 262 T HA 0.210 4.567 4.350 0.010 0.000 0.305 262 T C 0.359 175.160 174.700 0.167 0.000 1.092 262 T CA -0.604 61.609 62.100 0.188 0.000 1.008 262 T CB 1.419 70.469 68.868 0.303 0.000 1.102 262 T HN 0.546 nan 8.240 nan 0.000 0.469 263 D N 2.045 122.506 120.400 0.102 0.000 2.312 263 D HA 0.010 4.656 4.640 0.010 0.000 0.211 263 D C -0.157 175.939 176.300 -0.340 0.000 0.964 263 D CA 1.290 55.201 54.000 -0.148 0.000 0.877 263 D CB 0.201 40.815 40.800 -0.310 0.000 0.924 263 D HN 0.581 nan 8.370 nan 0.000 0.515 264 Y N 0.062 120.440 120.300 0.131 0.000 2.638 264 Y HA 0.221 4.776 4.550 0.009 0.000 0.367 264 Y C -1.589 174.425 175.900 0.190 0.000 1.001 264 Y CA -1.941 56.236 58.100 0.129 0.000 1.133 264 Y CB 1.233 39.753 38.460 0.100 0.000 1.199 264 Y HN -0.078 nan 8.280 nan 0.000 0.642 265 P HA -0.174 nan 4.420 nan 0.000 0.225 265 P C 0.918 178.540 177.300 0.537 0.000 1.148 265 P CA 1.422 64.789 63.100 0.446 0.000 0.779 265 P CB 0.370 32.276 31.700 0.343 0.000 0.780 266 D N 0.688 121.336 120.400 0.414 0.000 2.265 266 D HA -0.183 4.463 4.640 0.010 0.000 0.208 266 D C 1.947 178.417 176.300 0.282 0.000 0.977 266 D CA 0.765 55.004 54.000 0.399 0.000 0.871 266 D CB -1.214 39.743 40.800 0.263 0.000 0.925 266 D HN 0.232 nan 8.370 nan 0.000 0.485 267 L N -0.921 120.405 121.223 0.172 0.000 2.129 267 L HA -0.168 4.178 4.340 0.010 0.000 0.212 267 L C 2.263 179.006 176.870 -0.211 0.000 1.087 267 L CA 1.076 55.878 54.840 -0.063 0.000 0.757 267 L CB -0.489 41.456 42.059 -0.190 0.000 0.896 267 L HN -0.068 nan 8.230 nan 0.000 0.434 268 F N -1.817 118.029 119.950 -0.173 0.000 2.558 268 F HA -0.047 4.484 4.527 0.008 0.000 0.298 268 F C 1.472 176.834 175.800 -0.729 0.000 1.119 268 F CA 0.754 58.447 58.000 -0.511 0.000 1.451 268 F CB 0.008 38.550 39.000 -0.764 0.000 1.091 268 F HN -0.042 nan 8.300 nan 0.000 0.563 269 F N -0.738 119.322 119.950 0.183 0.000 2.682 269 F HA 0.200 4.731 4.527 0.007 0.000 0.308 269 F C 0.538 176.379 175.800 0.067 0.000 1.093 269 F CA -0.697 57.374 58.000 0.118 0.000 1.244 269 F CB -0.452 38.616 39.000 0.113 0.000 1.052 269 F HN -0.259 nan 8.300 nan 0.000 0.573 270 E N 2.338 122.621 120.200 0.138 0.000 2.292 270 E HA 0.309 4.665 4.350 0.010 0.000 0.265 270 E C 0.657 177.276 176.600 0.030 0.000 1.093 270 E CA -0.117 56.325 56.400 0.070 0.000 0.922 270 E CB 0.446 30.163 29.700 0.029 0.000 1.001 270 E HN 0.320 nan 8.360 nan 0.000 0.444 271 K N 0.000 120.425 120.400 0.042 0.000 2.780 271 K HA 0.000 4.326 4.320 0.010 0.000 0.191 271 K CA 0.000 56.301 56.287 0.023 0.000 0.838 271 K CB 0.000 32.521 32.500 0.034 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543