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 2cgv_1_A DATA FIRST_RESID 6 DATA SEQUENCE VEDWDLVQTL GEGAYGEVQL AVNRVTEEAV AVKIVDMKRX XXCPENIKKE DATA SEQUENCE ICINKMLNHE NVVKFYGHRR EGNIQYLFLE YCSGGELFDR IEPDIGMPEP DATA SEQUENCE DAQRFFHQLM AGVVYLHGIG ITHRDIKPEN LLLDERDNLK ISDFGLATVF DATA SEQUENCE RYNNRERLLN KMCGTLPYVA PELLKRREFH AEPVDVWSCG IVLTAMLAGE DATA SEQUENCE LPWDQPSDSC QEYSDWKEKK TYLNPWKKID SAPLALLHKI LVENPSARIT DATA SEQUENCE IPDIKKDRWY NKPLKKG 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.120 176.094 0.044 0.000 1.182 6 V CA 0.000 62.340 62.300 0.067 0.000 1.235 6 V CB 0.000 31.863 31.823 0.067 0.000 1.184 7 E N 1.745 121.995 120.200 0.084 0.000 2.705 7 E HA 0.215 4.652 4.350 0.145 0.000 0.373 7 E C 0.234 176.970 176.600 0.228 0.000 1.071 7 E CA 0.754 57.191 56.400 0.063 0.000 0.790 7 E CB 0.788 30.426 29.700 -0.103 0.000 1.478 7 E HN 0.383 nan 8.360 nan 0.000 0.391 8 D N 0.643 121.123 120.400 0.133 0.000 3.322 8 D HA -0.221 4.506 4.640 0.145 0.000 0.190 8 D C -0.589 175.704 176.300 -0.012 0.000 1.485 8 D CA 2.282 56.321 54.000 0.064 0.000 2.184 8 D CB -0.970 39.889 40.800 0.098 0.000 1.315 8 D HN 0.367 nan 8.370 nan 0.000 0.435 9 W N 1.472 122.781 121.300 0.016 0.000 2.509 9 W HA 0.585 5.334 4.660 0.147 0.000 0.351 9 W C 0.026 176.545 176.519 0.000 0.000 1.107 9 W CA -0.644 56.711 57.345 0.017 0.000 1.264 9 W CB 0.573 30.067 29.460 0.057 0.000 1.312 9 W HN -0.199 nan 8.180 nan 0.000 0.608 10 D N 1.414 121.947 120.400 0.221 0.000 2.210 10 D HA 0.303 5.030 4.640 0.145 0.000 0.249 10 D C -0.389 175.977 176.300 0.110 0.000 1.062 10 D CA -0.422 53.653 54.000 0.126 0.000 0.891 10 D CB 1.214 42.056 40.800 0.070 0.000 1.186 10 D HN 0.130 nan 8.370 nan 0.000 0.432 11 L N 2.350 123.615 121.223 0.071 0.000 2.334 11 L HA 0.139 4.567 4.340 0.145 0.000 0.286 11 L C 1.338 178.225 176.870 0.027 0.000 1.108 11 L CA -0.500 54.364 54.840 0.039 0.000 0.875 11 L CB 0.748 42.831 42.059 0.040 0.000 1.246 11 L HN 0.200 nan 8.230 nan 0.000 0.439 12 V N 2.661 122.583 119.914 0.014 0.000 2.446 12 V HA -0.051 4.156 4.120 0.145 0.000 0.244 12 V C 0.743 176.840 176.094 0.004 0.000 1.039 12 V CA 1.191 63.495 62.300 0.007 0.000 1.045 12 V CB -0.148 31.671 31.823 -0.007 0.000 0.681 12 V HN 0.964 nan 8.190 nan 0.000 0.459 13 Q N -1.619 118.180 119.800 -0.000 0.000 2.522 13 Q HA 0.410 4.837 4.340 0.145 0.000 0.285 13 Q C -0.767 175.241 176.000 0.014 0.000 0.982 13 Q CA -0.559 55.250 55.803 0.010 0.000 0.805 13 Q CB 1.802 30.549 28.738 0.014 0.000 1.457 13 Q HN 0.070 nan 8.270 nan 0.000 0.394 14 T N 0.201 114.766 114.554 0.019 0.000 2.909 14 T HA 0.427 4.864 4.350 0.145 0.000 0.289 14 T C -0.174 174.545 174.700 0.032 0.000 1.005 14 T CA -0.190 61.922 62.100 0.020 0.000 1.084 14 T CB 0.640 69.516 68.868 0.013 0.000 0.975 14 T HN 0.509 nan 8.240 nan 0.000 0.509 15 L N 2.981 124.226 121.223 0.036 0.000 2.854 15 L HA 0.568 4.995 4.340 0.145 0.000 0.249 15 L C 1.146 178.036 176.870 0.033 0.000 1.091 15 L CA 0.602 55.474 54.840 0.055 0.000 0.935 15 L CB 0.917 43.032 42.059 0.093 0.000 1.367 15 L HN 0.898 nan 8.230 nan 0.000 0.524 16 G N 0.177 108.991 108.800 0.023 0.000 4.193 16 G HA2 0.126 4.173 3.960 0.145 0.000 0.265 16 G HA3 0.126 4.173 3.960 0.145 0.000 0.265 16 G C -0.618 174.287 174.900 0.009 0.000 3.257 16 G CA -0.509 44.596 45.100 0.008 0.000 0.596 16 G HN 0.026 nan 8.290 nan 0.000 0.281 17 E N 1.658 121.850 120.200 -0.013 0.000 2.127 17 E HA 0.226 4.664 4.350 0.145 0.000 0.295 17 E C 1.543 178.102 176.600 -0.068 0.000 1.155 17 E CA 0.112 56.496 56.400 -0.025 0.000 1.201 17 E CB 0.740 30.423 29.700 -0.028 0.000 1.083 17 E HN 0.514 nan 8.360 nan 0.000 0.472 18 G N 1.231 109.980 108.800 -0.085 0.000 2.467 18 G HA2 0.110 4.157 3.960 0.145 0.000 0.243 18 G HA3 0.110 4.157 3.960 0.145 0.000 0.243 18 G C 0.866 175.569 174.900 -0.328 0.000 1.521 18 G CA 0.384 45.330 45.100 -0.256 0.000 1.055 18 G HN 0.445 nan 8.290 nan 0.000 0.553 19 A N -1.657 120.794 122.820 -0.615 0.000 1.909 19 A HA 0.261 4.668 4.320 0.145 0.000 0.210 19 A C 2.141 179.558 177.584 -0.278 0.000 1.273 19 A CA 1.444 53.231 52.037 -0.416 0.000 0.654 19 A CB -0.858 17.889 19.000 -0.421 0.000 0.945 19 A HN 0.733 nan 8.150 nan 0.000 0.471 20 Y N -0.170 120.110 120.300 -0.033 0.000 2.062 20 Y HA 0.055 4.689 4.550 0.142 0.000 0.273 20 Y C 1.730 177.606 175.900 -0.041 0.000 1.206 20 Y CA 0.919 58.998 58.100 -0.035 0.000 1.125 20 Y CB -1.234 37.205 38.460 -0.034 0.000 0.951 20 Y HN 0.448 nan 8.280 nan 0.000 0.501 21 G N -1.002 107.906 108.800 0.181 0.000 3.019 21 G HA2 0.486 4.534 3.960 0.145 0.000 0.125 21 G HA3 0.486 4.534 3.960 0.145 0.000 0.125 21 G C -1.421 173.525 174.900 0.077 0.000 1.193 21 G CA -0.227 44.925 45.100 0.087 0.000 1.432 21 G HN 0.310 nan 8.290 nan 0.000 0.687 22 E N -1.168 119.082 120.200 0.083 0.000 2.390 22 E HA 0.583 5.020 4.350 0.145 0.000 0.280 22 E C -1.623 175.004 176.600 0.045 0.000 0.992 22 E CA -0.827 55.606 56.400 0.055 0.000 0.790 22 E CB 2.780 32.491 29.700 0.019 0.000 1.248 22 E HN 0.372 nan 8.360 nan 0.000 0.447 23 V N 2.102 122.042 119.914 0.043 0.000 2.435 23 V HA 0.343 4.550 4.120 0.145 0.000 0.290 23 V C -0.439 175.667 176.094 0.019 0.000 1.030 23 V CA -0.597 61.717 62.300 0.024 0.000 0.881 23 V CB 1.399 33.247 31.823 0.041 0.000 0.983 23 V HN 0.531 nan 8.190 nan 0.000 0.445 24 Q N 3.270 123.067 119.800 -0.005 0.000 2.348 24 Q HA 0.499 4.926 4.340 0.145 0.000 0.271 24 Q C -1.016 174.972 176.000 -0.021 0.000 1.067 24 Q CA -0.818 54.982 55.803 -0.006 0.000 0.839 24 Q CB 3.110 31.839 28.738 -0.016 0.000 1.354 24 Q HN 0.557 nan 8.270 nan 0.000 0.447 25 L N 1.484 122.692 121.223 -0.025 0.000 2.276 25 L HA 0.613 5.040 4.340 0.145 0.000 0.286 25 L C -1.081 175.726 176.870 -0.106 0.000 1.061 25 L CA 0.016 54.793 54.840 -0.105 0.000 0.807 25 L CB 0.730 42.670 42.059 -0.198 0.000 1.177 25 L HN 0.692 nan 8.230 nan 0.000 0.429 26 A N 5.714 128.465 122.820 -0.115 0.000 2.330 26 A HA 0.700 5.108 4.320 0.145 0.000 0.327 26 A C -0.955 176.715 177.584 0.144 0.000 1.155 26 A CA -0.507 51.522 52.037 -0.012 0.000 0.803 26 A CB 1.655 20.587 19.000 -0.113 0.000 1.208 26 A HN 0.535 nan 8.150 nan 0.000 0.477 27 V N 3.030 123.093 119.914 0.248 0.000 2.555 27 V HA 0.327 4.534 4.120 0.145 0.000 0.302 27 V C -0.018 176.259 176.094 0.304 0.000 1.038 27 V CA -1.003 61.469 62.300 0.287 0.000 0.887 27 V CB 1.892 33.769 31.823 0.090 0.000 0.991 27 V HN 0.939 nan 8.190 nan 0.000 0.434 28 N N 3.376 122.114 118.700 0.064 0.000 2.444 28 N HA 0.183 5.010 4.740 0.145 0.000 0.271 28 N C 0.806 176.171 175.510 -0.241 0.000 1.069 28 N CA -0.442 52.328 53.050 -0.467 0.000 0.965 28 N CB 1.299 39.128 38.487 -1.095 0.000 1.092 28 N HN 0.406 nan 8.380 nan 0.000 0.476 29 R N 2.782 123.167 120.500 -0.192 0.000 2.189 29 R HA 0.026 4.454 4.340 0.145 0.000 0.218 29 R C 1.556 177.784 176.300 -0.120 0.000 1.074 29 R CA 0.548 56.581 56.100 -0.112 0.000 0.991 29 R CB -0.711 29.546 30.300 -0.071 0.000 0.883 29 R HN 0.476 nan 8.270 nan 0.000 0.457 30 V N -0.094 119.718 119.914 -0.170 0.000 2.239 30 V HA -0.156 4.051 4.120 0.145 0.000 0.242 30 V C 2.224 178.238 176.094 -0.133 0.000 1.038 30 V CA 2.336 64.547 62.300 -0.149 0.000 1.002 30 V CB -0.855 30.859 31.823 -0.181 0.000 0.641 30 V HN 0.438 nan 8.190 nan 0.000 0.449 31 T N -3.795 110.654 114.554 -0.175 0.000 3.037 31 T HA 0.103 4.540 4.350 0.145 0.000 0.251 31 T C 1.101 175.742 174.700 -0.099 0.000 1.079 31 T CA 0.996 63.014 62.100 -0.138 0.000 1.067 31 T CB 0.221 68.990 68.868 -0.165 0.000 0.948 31 T HN 0.393 nan 8.240 nan 0.000 0.496 32 E N 0.646 120.782 120.200 -0.107 0.000 4.217 32 E HA -0.180 4.258 4.350 0.145 0.000 0.365 32 E C -0.065 176.536 176.600 0.002 0.000 0.647 32 E CA 1.159 57.533 56.400 -0.045 0.000 1.399 32 E CB -1.995 27.690 29.700 -0.025 0.000 1.766 32 E HN 0.941 nan 8.360 nan 0.000 0.394 33 E N 0.459 120.655 120.200 -0.006 0.000 2.324 33 E HA 0.436 4.874 4.350 0.145 0.000 0.271 33 E C -0.059 176.725 176.600 0.308 0.000 1.028 33 E CA 0.349 56.816 56.400 0.112 0.000 0.890 33 E CB 0.866 30.619 29.700 0.088 0.000 1.004 33 E HN 0.347 nan 8.360 nan 0.000 0.431 34 A N 4.009 126.962 122.820 0.222 0.000 2.327 34 A HA 0.553 4.960 4.320 0.145 0.000 0.283 34 A C -0.232 177.470 177.584 0.196 0.000 1.127 34 A CA -0.168 51.959 52.037 0.150 0.000 0.810 34 A CB 0.801 19.766 19.000 -0.058 0.000 1.066 34 A HN 0.850 nan 8.150 nan 0.000 0.492 35 V N -1.631 118.319 119.914 0.060 0.000 3.188 35 V HA 0.919 5.126 4.120 0.145 0.000 0.305 35 V C -0.091 176.004 176.094 0.001 0.000 1.232 35 V CA -0.521 61.831 62.300 0.086 0.000 1.043 35 V CB 1.283 33.091 31.823 -0.025 0.000 1.068 35 V HN 1.794 nan 8.190 nan 0.000 0.439 36 A N 1.574 124.452 122.820 0.097 0.000 2.309 36 A HA 0.832 5.239 4.320 0.145 0.000 0.298 36 A C -0.454 177.044 177.584 -0.143 0.000 1.165 36 A CA -0.574 51.475 52.037 0.020 0.000 0.821 36 A CB 1.056 20.127 19.000 0.118 0.000 1.102 36 A HN 1.490 nan 8.150 nan 0.000 0.500 37 V N 3.541 123.324 119.914 -0.219 0.000 2.409 37 V HA 0.355 4.562 4.120 0.145 0.000 0.291 37 V C 0.145 176.139 176.094 -0.166 0.000 1.020 37 V CA -0.728 61.355 62.300 -0.362 0.000 0.848 37 V CB 1.573 33.112 31.823 -0.473 0.000 0.990 37 V HN 0.905 nan 8.190 nan 0.000 0.430 38 K N 4.720 125.044 120.400 -0.125 0.000 2.159 38 K HA 0.651 5.058 4.320 0.145 0.000 0.266 38 K C -1.216 175.330 176.600 -0.091 0.000 0.975 38 K CA -0.597 55.649 56.287 -0.069 0.000 0.865 38 K CB 1.391 33.859 32.500 -0.053 0.000 1.087 38 K HN 0.605 nan 8.250 nan 0.000 0.446 39 I N 4.483 124.998 120.570 -0.091 0.000 2.390 39 I HA 0.205 4.463 4.170 0.145 0.000 0.283 39 I C -0.854 175.198 176.117 -0.110 0.000 1.016 39 I CA -0.932 60.263 61.300 -0.175 0.000 1.151 39 I CB 1.793 39.690 38.000 -0.171 0.000 1.293 39 I HN 0.146 nan 8.210 nan 0.000 0.458 40 V N 4.481 124.315 119.914 -0.134 0.000 2.487 40 V HA 0.257 4.464 4.120 0.145 0.000 0.298 40 V C -0.554 175.488 176.094 -0.086 0.000 1.028 40 V CA -0.601 61.662 62.300 -0.062 0.000 0.860 40 V CB 2.112 33.907 31.823 -0.047 0.000 0.991 40 V HN 0.635 nan 8.190 nan 0.000 0.427 41 D N 3.918 124.289 120.400 -0.048 0.000 2.428 41 D HA 0.348 5.075 4.640 0.145 0.000 0.221 41 D C 1.017 177.309 176.300 -0.014 0.000 1.123 41 D CA -0.195 53.779 54.000 -0.043 0.000 0.869 41 D CB 1.205 41.985 40.800 -0.034 0.000 1.032 41 D HN 0.511 nan 8.370 nan 0.000 0.506 42 M N 2.641 122.233 119.600 -0.013 0.000 2.346 42 M HA -0.148 4.419 4.480 0.145 0.000 0.263 42 M C 2.320 178.623 176.300 0.005 0.000 1.064 42 M CA 1.564 56.864 55.300 0.000 0.000 1.083 42 M CB -0.097 32.505 32.600 0.004 0.000 1.399 42 M HN 0.458 nan 8.290 nan 0.000 0.435 43 K N 0.814 121.215 120.400 0.002 0.000 2.007 43 K HA 0.075 4.482 4.320 0.145 0.000 0.206 43 K C 1.640 178.242 176.600 0.004 0.000 1.047 43 K CA 1.639 57.928 56.287 0.003 0.000 0.937 43 K CB -1.386 31.115 32.500 0.002 0.000 0.718 43 K HN 0.505 nan 8.250 nan 0.000 0.438 49 P HA 0.132 nan 4.420 nan 0.000 0.251 49 P C 0.725 178.023 177.300 -0.003 0.000 1.223 49 P CA 0.871 63.973 63.100 0.004 0.000 0.796 49 P CB 0.354 32.058 31.700 0.007 0.000 1.068 50 E N 0.582 120.778 120.200 -0.007 0.000 2.110 50 E HA -0.075 4.362 4.350 0.145 0.000 0.193 50 E C 2.147 178.734 176.600 -0.022 0.000 0.950 50 E CA 0.858 57.250 56.400 -0.013 0.000 0.840 50 E CB -0.296 29.398 29.700 -0.011 0.000 0.809 50 E HN 0.121 nan 8.360 nan 0.000 0.465 51 N N 1.136 119.825 118.700 -0.018 0.000 2.396 51 N HA -0.114 4.713 4.740 0.145 0.000 0.180 51 N C 1.762 177.244 175.510 -0.047 0.000 1.028 51 N CA 1.158 54.192 53.050 -0.026 0.000 0.893 51 N CB -0.347 38.134 38.487 -0.010 0.000 0.967 51 N HN 0.090 nan 8.380 nan 0.000 0.440 52 I N -0.259 120.285 120.570 -0.043 0.000 2.500 52 I HA 0.061 4.318 4.170 0.145 0.000 0.252 52 I C 2.113 178.196 176.117 -0.056 0.000 1.142 52 I CA 1.093 62.358 61.300 -0.058 0.000 1.451 52 I CB 0.079 38.052 38.000 -0.044 0.000 1.093 52 I HN 0.116 nan 8.210 nan 0.000 0.430 53 K N 0.396 120.772 120.400 -0.040 0.000 2.280 53 K HA -0.186 4.221 4.320 0.145 0.000 0.202 53 K C 2.075 178.628 176.600 -0.079 0.000 1.047 53 K CA 1.108 57.367 56.287 -0.047 0.000 0.942 53 K CB -0.080 32.406 32.500 -0.024 0.000 0.739 53 K HN 0.253 nan 8.250 nan 0.000 0.457 54 K N 0.288 120.642 120.400 -0.076 0.000 2.128 54 K HA -0.094 4.314 4.320 0.145 0.000 0.202 54 K C 1.887 178.420 176.600 -0.112 0.000 1.050 54 K CA 0.995 57.230 56.287 -0.086 0.000 0.966 54 K CB 0.045 32.507 32.500 -0.063 0.000 0.759 54 K HN 0.099 nan 8.250 nan 0.000 0.454 55 E N 1.067 121.203 120.200 -0.107 0.000 2.086 55 E HA -0.228 4.209 4.350 0.145 0.000 0.200 55 E C 1.944 178.405 176.600 -0.231 0.000 1.012 55 E CA 1.612 57.935 56.400 -0.128 0.000 0.812 55 E CB -0.151 29.479 29.700 -0.115 0.000 0.743 55 E HN 0.446 nan 8.360 nan 0.000 0.453 56 I N 0.308 120.728 120.570 -0.251 0.000 2.617 56 I HA -0.148 4.109 4.170 0.145 0.000 0.256 56 I C 2.210 178.046 176.117 -0.469 0.000 1.167 56 I CA 0.970 62.010 61.300 -0.434 0.000 1.469 56 I CB -1.198 36.594 38.000 -0.346 0.000 1.098 56 I HN 0.349 nan 8.210 nan 0.000 0.436 57 C N 1.517 120.645 119.300 -0.286 0.000 2.453 57 C HA -0.070 4.477 4.460 0.145 0.000 0.277 57 C C 2.832 177.677 174.990 -0.241 0.000 1.262 57 C CA 0.757 59.643 59.018 -0.219 0.000 1.718 57 C CB -1.024 26.631 27.740 -0.141 0.000 2.031 57 C HN 0.568 nan 8.230 nan 0.000 0.480 58 I N 1.078 121.503 120.570 -0.242 0.000 2.179 58 I HA -0.192 4.065 4.170 0.145 0.000 0.242 58 I C 2.409 178.286 176.117 -0.401 0.000 1.088 58 I CA 1.497 62.643 61.300 -0.257 0.000 1.357 58 I CB -0.751 37.133 38.000 -0.194 0.000 1.051 58 I HN 0.453 nan 8.210 nan 0.000 0.409 59 N N 1.263 119.635 118.700 -0.547 0.000 2.094 59 N HA -0.227 4.600 4.740 0.145 0.000 0.191 59 N C 1.750 176.892 175.510 -0.614 0.000 1.023 59 N CA 1.571 54.176 53.050 -0.741 0.000 0.857 59 N CB -0.165 37.629 38.487 -1.155 0.000 1.013 59 N HN 0.409 nan 8.380 nan 0.000 0.426 60 K N 0.343 120.401 120.400 -0.570 0.000 2.211 60 K HA 0.009 4.417 4.320 0.145 0.000 0.203 60 K C 1.952 178.500 176.600 -0.086 0.000 1.050 60 K CA 0.813 56.983 56.287 -0.195 0.000 0.945 60 K CB -0.046 32.399 32.500 -0.091 0.000 0.732 60 K HN 0.256 nan 8.250 nan 0.000 0.451 61 M N 0.767 120.288 119.600 -0.131 0.000 2.476 61 M HA -0.015 4.552 4.480 0.145 0.000 0.262 61 M C 0.266 176.564 176.300 -0.003 0.000 1.079 61 M CA 0.753 56.018 55.300 -0.059 0.000 1.104 61 M CB -0.122 32.431 32.600 -0.078 0.000 1.409 61 M HN -0.017 nan 8.290 nan 0.000 0.467 62 L N 1.565 122.761 121.223 -0.045 0.000 2.313 62 L HA 0.231 4.658 4.340 0.145 0.000 0.282 62 L C -0.277 176.676 176.870 0.138 0.000 1.092 62 L CA -0.250 54.630 54.840 0.068 0.000 0.831 62 L CB 0.134 42.122 42.059 -0.119 0.000 1.159 62 L HN 0.146 nan 8.230 nan 0.000 0.442 63 N N 2.709 121.543 118.700 0.222 0.000 2.571 63 N HA 0.350 5.177 4.740 0.145 0.000 0.286 63 N C -1.380 174.017 175.510 -0.188 0.000 1.138 63 N CA -0.429 52.650 53.050 0.050 0.000 0.859 63 N CB 0.769 39.305 38.487 0.081 0.000 1.414 63 N HN 0.576 nan 8.380 nan 0.000 0.529 64 H N 2.022 120.900 119.070 -0.321 0.000 3.140 64 H HA 0.094 4.738 4.556 0.146 0.000 0.336 64 H C 0.246 175.463 175.328 -0.184 0.000 1.142 64 H CA -0.363 55.413 56.048 -0.453 0.000 1.308 64 H CB 1.589 30.771 29.762 -0.966 0.000 1.970 64 H HN 0.625 nan 8.280 nan 0.000 0.521 65 E N 3.031 122.849 120.200 -0.637 0.000 2.219 65 E HA -0.198 4.240 4.350 0.145 0.000 0.198 65 E C -0.140 176.426 176.600 -0.057 0.000 0.998 65 E CA 1.574 57.788 56.400 -0.310 0.000 0.818 65 E CB -0.236 29.288 29.700 -0.293 0.000 0.741 65 E HN 0.564 nan 8.360 nan 0.000 0.477 66 N N 0.041 118.870 118.700 0.214 0.000 2.273 66 N HA 0.195 5.022 4.740 0.145 0.000 0.231 66 N C -1.099 174.560 175.510 0.248 0.000 1.134 66 N CA -0.167 53.047 53.050 0.273 0.000 0.856 66 N CB 1.414 40.066 38.487 0.276 0.000 1.068 66 N HN -0.105 nan 8.380 nan 0.000 0.510 67 V N 0.878 120.937 119.914 0.241 0.000 2.656 67 V HA 0.288 4.495 4.120 0.145 0.000 0.307 67 V C 0.286 176.498 176.094 0.197 0.000 1.051 67 V CA -1.074 61.390 62.300 0.275 0.000 0.893 67 V CB 2.294 34.310 31.823 0.320 0.000 0.999 67 V HN -0.170 nan 8.190 nan 0.000 0.426 68 V N 3.885 123.928 119.914 0.215 0.000 2.617 68 V HA 0.022 4.229 4.120 0.145 0.000 0.304 68 V C 0.633 176.786 176.094 0.099 0.000 1.040 68 V CA 0.063 62.442 62.300 0.132 0.000 1.149 68 V CB 0.393 32.299 31.823 0.139 0.000 0.914 68 V HN 0.813 nan 8.190 nan 0.000 0.487 69 K N 3.757 124.148 120.400 -0.015 0.000 2.382 69 K HA 0.226 4.633 4.320 0.145 0.000 0.275 69 K C -0.557 175.932 176.600 -0.185 0.000 1.009 69 K CA 0.002 56.230 56.287 -0.097 0.000 0.970 69 K CB 0.325 32.726 32.500 -0.166 0.000 0.934 69 K HN 0.499 nan 8.250 nan 0.000 0.479 70 F N 4.406 124.226 119.950 -0.217 0.000 2.404 70 F HA 0.220 4.834 4.527 0.145 0.000 0.354 70 F C -0.272 175.466 175.800 -0.103 0.000 1.122 70 F CA -0.424 57.468 58.000 -0.178 0.000 1.080 70 F CB 0.467 39.425 39.000 -0.070 0.000 1.131 70 F HN 0.584 nan 8.300 nan 0.000 0.471 71 Y N 3.738 123.786 120.300 -0.420 0.000 2.389 71 Y HA 0.514 5.153 4.550 0.148 0.000 0.292 71 Y C 1.432 177.025 175.900 -0.512 0.000 1.117 71 Y CA -0.045 57.863 58.100 -0.320 0.000 1.195 71 Y CB -0.478 37.904 38.460 -0.131 0.000 1.076 71 Y HN 0.644 nan 8.280 nan 0.000 0.548 72 G N -1.049 107.309 108.800 -0.737 0.000 2.324 72 G HA2 0.376 4.423 3.960 0.145 0.000 0.293 72 G HA3 0.376 4.423 3.960 0.145 0.000 0.293 72 G C -2.003 172.878 174.900 -0.032 0.000 1.297 72 G CA -0.815 44.034 45.100 -0.418 0.000 0.853 72 G HN 0.423 nan 8.290 nan 0.000 0.535 73 H N -1.243 117.827 119.070 0.001 0.000 2.856 73 H HA 0.847 5.491 4.556 0.146 0.000 0.355 73 H C -0.356 175.049 175.328 0.128 0.000 1.079 73 H CA -1.241 54.922 56.048 0.191 0.000 1.240 73 H CB 1.855 31.785 29.762 0.281 0.000 1.701 73 H HN 0.490 nan 8.280 nan 0.000 0.527 74 R N 1.875 122.501 120.500 0.210 0.000 2.873 74 R HA 0.351 4.778 4.340 0.145 0.000 0.264 74 R C 0.449 176.912 176.300 0.272 0.000 1.026 74 R CA -1.214 54.968 56.100 0.137 0.000 1.002 74 R CB 2.198 32.552 30.300 0.091 0.000 1.174 74 R HN 0.834 nan 8.270 nan 0.000 0.488 75 R N 0.555 121.166 120.500 0.184 0.000 2.254 75 R HA 0.016 4.443 4.340 0.145 0.000 0.193 75 R C -0.030 176.382 176.300 0.188 0.000 0.929 75 R CA 0.431 56.637 56.100 0.177 0.000 1.038 75 R CB 0.186 30.555 30.300 0.116 0.000 1.009 75 R HN 0.802 nan 8.270 nan 0.000 0.512 76 E N 0.242 120.563 120.200 0.201 0.000 2.068 76 E HA -0.285 4.152 4.350 0.145 0.000 0.192 76 E C 0.099 176.795 176.600 0.159 0.000 1.358 76 E CA 0.656 57.184 56.400 0.214 0.000 0.696 76 E CB -1.262 28.657 29.700 0.366 0.000 1.065 76 E HN 0.697 nan 8.360 nan 0.000 0.327 77 G N 0.227 109.087 108.800 0.100 0.000 2.715 77 G HA2 -0.304 3.743 3.960 0.145 0.000 0.221 77 G HA3 -0.304 3.743 3.960 0.145 0.000 0.221 77 G C 0.456 175.385 174.900 0.048 0.000 1.204 77 G CA -0.019 45.121 45.100 0.067 0.000 1.063 77 G HN 0.268 nan 8.290 nan 0.000 0.586 78 N N 0.880 119.598 118.700 0.030 0.000 2.354 78 N HA 0.077 4.904 4.740 0.145 0.000 0.179 78 N C 1.284 176.788 175.510 -0.009 0.000 1.021 78 N CA 0.580 53.637 53.050 0.013 0.000 0.887 78 N CB -0.100 38.388 38.487 0.003 0.000 0.974 78 N HN 0.492 nan 8.380 nan 0.000 0.437 79 I N 2.898 123.451 120.570 -0.028 0.000 2.573 79 I HA -0.029 4.228 4.170 0.145 0.000 0.295 79 I C 0.367 176.383 176.117 -0.169 0.000 1.141 79 I CA 0.317 61.523 61.300 -0.157 0.000 1.364 79 I CB -0.334 37.535 38.000 -0.218 0.000 1.447 79 I HN -0.046 nan 8.210 nan 0.000 0.571 80 Q N 6.040 125.763 119.800 -0.130 0.000 2.304 80 Q HA 0.201 4.628 4.340 0.145 0.000 0.260 80 Q C -1.073 174.856 176.000 -0.117 0.000 0.965 80 Q CA -0.036 55.763 55.803 -0.006 0.000 0.898 80 Q CB 1.214 29.977 28.738 0.041 0.000 1.196 80 Q HN 0.384 nan 8.270 nan 0.000 0.402 81 Y N 2.739 123.131 120.300 0.153 0.000 2.587 81 Y HA 0.296 4.933 4.550 0.145 0.000 0.328 81 Y C 0.127 176.157 175.900 0.218 0.000 0.980 81 Y CA -0.537 57.629 58.100 0.109 0.000 1.272 81 Y CB 0.673 39.221 38.460 0.146 0.000 1.094 81 Y HN 0.281 nan 8.280 nan 0.000 0.503 82 L N 4.056 125.415 121.223 0.226 0.000 2.319 82 L HA 0.299 4.726 4.340 0.145 0.000 0.280 82 L C -0.759 176.188 176.870 0.127 0.000 1.099 82 L CA -0.189 54.829 54.840 0.297 0.000 0.828 82 L CB 0.289 42.517 42.059 0.281 0.000 1.150 82 L HN 0.438 nan 8.230 nan 0.000 0.442 83 F N 4.484 124.396 119.950 -0.063 0.000 2.404 83 F HA 0.594 5.208 4.527 0.145 0.000 0.354 83 F C 0.131 175.806 175.800 -0.208 0.000 1.122 83 F CA -0.315 57.614 58.000 -0.119 0.000 1.080 83 F CB 1.184 40.105 39.000 -0.133 0.000 1.131 83 F HN 0.237 nan 8.300 nan 0.000 0.471 84 L N 1.902 123.093 121.223 -0.054 0.000 2.434 84 L HA 0.361 4.788 4.340 0.145 0.000 0.260 84 L C -0.208 176.546 176.870 -0.194 0.000 0.983 84 L CA -1.122 53.593 54.840 -0.208 0.000 0.820 84 L CB 2.274 44.320 42.059 -0.022 0.000 1.361 84 L HN 0.461 nan 8.230 nan 0.000 0.410 85 E N 1.649 121.647 120.200 -0.336 0.000 2.585 85 E HA -0.128 4.310 4.350 0.145 0.000 0.252 85 E C -1.241 175.423 176.600 0.107 0.000 0.981 85 E CA 0.059 56.430 56.400 -0.048 0.000 0.943 85 E CB 0.405 30.078 29.700 -0.045 0.000 0.923 85 E HN 0.381 nan 8.360 nan 0.000 0.486 86 Y N 4.889 125.247 120.300 0.096 0.000 2.442 86 Y HA 0.189 4.828 4.550 0.149 0.000 0.330 86 Y C -0.806 175.135 175.900 0.069 0.000 1.129 86 Y CA -0.828 57.313 58.100 0.069 0.000 1.365 86 Y CB 0.592 39.101 38.460 0.082 0.000 1.233 86 Y HN 0.461 nan 8.280 nan 0.000 0.529 87 C N 6.455 125.402 119.300 -0.588 0.000 2.258 87 C HA 0.199 4.746 4.460 0.145 0.000 0.321 87 C C 1.450 175.954 174.990 -0.810 0.000 1.168 87 C CA -0.075 58.635 59.018 -0.515 0.000 1.531 87 C CB -0.600 27.011 27.740 -0.215 0.000 2.095 87 C HN 0.999 nan 8.230 nan 0.000 0.449 88 S N 1.842 117.104 115.700 -0.730 0.000 2.474 88 S HA -0.060 4.497 4.470 0.145 0.000 0.235 88 S C 1.727 176.239 174.600 -0.146 0.000 0.997 88 S CA 1.300 59.259 58.200 -0.402 0.000 0.949 88 S CB -0.198 63.018 63.200 0.026 0.000 0.766 88 S HN 0.914 nan 8.310 nan 0.000 0.517 89 G N 0.827 109.547 108.800 -0.134 0.000 2.572 89 G HA2 0.422 4.469 3.960 0.145 0.000 0.216 89 G HA3 0.422 4.469 3.960 0.145 0.000 0.216 89 G C 0.998 175.867 174.900 -0.052 0.000 1.133 89 G CA 0.203 45.272 45.100 -0.051 0.000 0.791 89 G HN 1.221 nan 8.290 nan 0.000 0.538 90 G N -0.030 108.713 108.800 -0.095 0.000 2.553 90 G HA2 -0.207 3.841 3.960 0.145 0.000 0.242 90 G HA3 -0.207 3.841 3.960 0.145 0.000 0.242 90 G C -0.300 174.566 174.900 -0.056 0.000 1.277 90 G CA -0.115 44.950 45.100 -0.058 0.000 0.910 90 G HN 0.541 nan 8.290 nan 0.000 0.576 91 E N -0.267 119.918 120.200 -0.024 0.000 2.319 91 E HA 0.452 4.889 4.350 0.145 0.000 0.268 91 E C 1.309 177.886 176.600 -0.039 0.000 1.050 91 E CA -0.518 55.870 56.400 -0.021 0.000 0.878 91 E CB 1.701 31.423 29.700 0.036 0.000 1.066 91 E HN 0.551 nan 8.360 nan 0.000 0.406 92 L N 2.415 123.571 121.223 -0.113 0.000 2.353 92 L HA -0.127 4.300 4.340 0.145 0.000 0.220 92 L C 1.568 178.382 176.870 -0.093 0.000 1.133 92 L CA 1.392 56.099 54.840 -0.222 0.000 0.798 92 L CB -0.356 41.511 42.059 -0.321 0.000 0.922 92 L HN 0.651 nan 8.230 nan 0.000 0.445 93 F N -0.185 119.690 119.950 -0.125 0.000 2.293 93 F HA -0.150 4.457 4.527 0.133 0.000 0.300 93 F C 1.947 177.709 175.800 -0.063 0.000 1.086 93 F CA 1.494 59.444 58.000 -0.083 0.000 1.375 93 F CB -0.123 38.836 39.000 -0.069 0.000 1.045 93 F HN 0.188 nan 8.300 nan 0.000 0.516 94 D N -0.144 120.329 120.400 0.122 0.000 2.348 94 D HA -0.007 4.720 4.640 0.145 0.000 0.211 94 D C 1.709 177.983 176.300 -0.042 0.000 0.998 94 D CA 0.280 54.320 54.000 0.067 0.000 0.873 94 D CB -0.016 40.856 40.800 0.120 0.000 0.925 94 D HN 0.307 nan 8.370 nan 0.000 0.524 95 R N 0.355 120.809 120.500 -0.077 0.000 2.313 95 R HA 0.190 4.617 4.340 0.145 0.000 0.199 95 R C 0.723 176.976 176.300 -0.079 0.000 0.958 95 R CA -0.004 56.067 56.100 -0.048 0.000 1.047 95 R CB 0.286 30.580 30.300 -0.010 0.000 0.955 95 R HN 0.222 nan 8.270 nan 0.000 0.481 96 I N 1.929 122.392 120.570 -0.179 0.000 2.307 96 I HA 0.132 4.389 4.170 0.145 0.000 0.289 96 I C 0.080 176.079 176.117 -0.196 0.000 1.021 96 I CA -0.815 60.368 61.300 -0.196 0.000 1.224 96 I CB 1.266 39.083 38.000 -0.306 0.000 1.376 96 I HN -0.214 nan 8.210 nan 0.000 0.470 97 E N 8.716 128.840 120.200 -0.125 0.000 2.324 97 E HA 0.188 4.625 4.350 0.145 0.000 0.271 97 E C -2.348 174.174 176.600 -0.130 0.000 1.028 97 E CA -1.449 54.886 56.400 -0.108 0.000 0.890 97 E CB 0.628 30.287 29.700 -0.070 0.000 1.004 97 E HN 0.233 nan 8.360 nan 0.000 0.431 98 P HA -0.009 nan 4.420 nan 0.000 0.264 98 P C -0.395 176.840 177.300 -0.108 0.000 1.193 98 P CA 0.585 63.609 63.100 -0.126 0.000 0.763 98 P CB 0.510 32.155 31.700 -0.092 0.000 0.810 99 D N 1.153 121.477 120.400 -0.126 0.000 2.837 99 D HA -0.214 4.514 4.640 0.145 0.000 0.195 99 D C 0.400 176.632 176.300 -0.113 0.000 1.033 99 D CA 1.753 55.682 54.000 -0.119 0.000 1.021 99 D CB -1.277 39.469 40.800 -0.089 0.000 1.101 99 D HN 0.484 nan 8.370 nan 0.000 0.431 100 I N -3.532 116.973 120.570 -0.109 0.000 4.033 100 I HA 0.463 4.720 4.170 0.145 0.000 0.296 100 I C 1.521 177.579 176.117 -0.099 0.000 1.210 100 I CA 1.204 62.447 61.300 -0.094 0.000 1.341 100 I CB 0.458 38.417 38.000 -0.069 0.000 1.369 100 I HN 0.267 nan 8.210 nan 0.000 0.453 101 G N 3.184 111.921 108.800 -0.106 0.000 2.936 101 G HA2 -0.172 3.876 3.960 0.145 0.000 0.237 101 G HA3 -0.172 3.876 3.960 0.145 0.000 0.237 101 G C -0.046 174.820 174.900 -0.057 0.000 1.403 101 G CA 0.224 45.264 45.100 -0.099 0.000 1.011 101 G HN 0.765 nan 8.290 nan 0.000 0.568 102 M N -1.839 117.745 119.600 -0.027 0.000 2.732 102 M HA 0.662 5.229 4.480 0.145 0.000 0.272 102 M C -3.284 173.024 176.300 0.012 0.000 1.203 102 M CA -1.589 53.717 55.300 0.010 0.000 0.841 102 M CB 1.285 33.922 32.600 0.061 0.000 1.685 102 M HN 0.317 nan 8.290 nan 0.000 0.492 103 P HA 0.027 nan 4.420 nan 0.000 0.261 103 P C 0.088 177.404 177.300 0.028 0.000 1.173 103 P CA 0.370 63.476 63.100 0.010 0.000 0.760 103 P CB 0.538 32.237 31.700 -0.001 0.000 0.783 104 E N 4.938 125.165 120.200 0.045 0.000 2.147 104 E HA -0.228 4.209 4.350 0.145 0.000 0.199 104 E C -0.802 175.858 176.600 0.100 0.000 1.005 104 E CA 1.682 58.147 56.400 0.109 0.000 0.810 104 E CB -0.847 28.945 29.700 0.152 0.000 0.736 104 E HN 0.437 nan 8.360 nan 0.000 0.460 105 P HA -0.078 nan 4.420 nan 0.000 0.219 105 P C 0.337 177.561 177.300 -0.127 0.000 1.150 105 P CA 1.252 64.313 63.100 -0.065 0.000 0.814 105 P CB 0.069 31.729 31.700 -0.066 0.000 0.787 106 D N -0.669 119.666 120.400 -0.108 0.000 2.149 106 D HA -0.060 4.667 4.640 0.145 0.000 0.201 106 D C 2.036 178.217 176.300 -0.199 0.000 0.972 106 D CA 1.265 55.117 54.000 -0.246 0.000 0.835 106 D CB -0.866 39.848 40.800 -0.144 0.000 0.966 106 D HN 0.020 nan 8.370 nan 0.000 0.476 107 A N 0.732 123.591 122.820 0.065 0.000 1.858 107 A HA -0.256 4.151 4.320 0.145 0.000 0.216 107 A C 2.109 179.804 177.584 0.184 0.000 1.190 107 A CA 1.728 53.900 52.037 0.225 0.000 0.617 107 A CB -0.821 18.303 19.000 0.208 0.000 0.827 107 A HN 0.200 nan 8.150 nan 0.000 0.443 108 Q N -0.699 119.135 119.800 0.057 0.000 2.133 108 Q HA -0.281 4.146 4.340 0.145 0.000 0.208 108 Q C 2.371 178.020 176.000 -0.586 0.000 0.991 108 Q CA 2.150 57.726 55.803 -0.379 0.000 0.867 108 Q CB -0.165 28.172 28.738 -0.668 0.000 0.911 108 Q HN 0.675 nan 8.270 nan 0.000 0.417 109 R N -0.907 119.368 120.500 -0.375 0.000 2.081 109 R HA -0.145 4.282 4.340 0.145 0.000 0.235 109 R C 2.045 178.302 176.300 -0.071 0.000 1.131 109 R CA 1.536 57.482 56.100 -0.255 0.000 0.960 109 R CB -0.139 29.964 30.300 -0.329 0.000 0.856 109 R HN 0.215 nan 8.270 nan 0.000 0.436 110 F N -0.365 119.591 119.950 0.010 0.000 2.128 110 F HA -0.092 4.521 4.527 0.144 0.000 0.295 110 F C 2.042 177.904 175.800 0.104 0.000 1.100 110 F CA 0.703 58.737 58.000 0.058 0.000 1.260 110 F CB -1.092 37.947 39.000 0.066 0.000 1.009 110 F HN -0.034 nan 8.300 nan 0.000 0.476 111 F N 0.823 120.890 119.950 0.195 0.000 2.115 111 F HA -0.299 4.256 4.527 0.048 0.000 0.300 111 F C 2.631 178.540 175.800 0.182 0.000 1.092 111 F CA 2.040 60.138 58.000 0.163 0.000 1.245 111 F CB -0.937 38.182 39.000 0.197 0.000 0.995 111 F HN 0.127 nan 8.300 nan 0.000 0.481 112 H N -1.235 117.902 119.070 0.113 0.000 2.352 112 H HA -0.186 4.460 4.556 0.150 0.000 0.299 112 H C 2.134 177.479 175.328 0.028 0.000 1.097 112 H CA 1.500 57.554 56.048 0.011 0.000 1.311 112 H CB -0.187 29.513 29.762 -0.104 0.000 1.377 112 H HN 0.416 nan 8.280 nan 0.000 0.504 113 Q N 0.025 119.932 119.800 0.178 0.000 2.245 113 Q HA -0.070 4.357 4.340 0.145 0.000 0.201 113 Q C 2.140 178.191 176.000 0.085 0.000 0.955 113 Q CA 0.495 56.386 55.803 0.146 0.000 0.870 113 Q CB 0.125 28.965 28.738 0.170 0.000 0.945 113 Q HN 0.312 nan 8.270 nan 0.000 0.461 114 L N 0.294 121.530 121.223 0.023 0.000 2.005 114 L HA -0.158 4.269 4.340 0.145 0.000 0.207 114 L C 2.035 178.818 176.870 -0.146 0.000 1.072 114 L CA 1.705 56.499 54.840 -0.077 0.000 0.744 114 L CB -0.421 41.569 42.059 -0.115 0.000 0.895 114 L HN 0.172 nan 8.230 nan 0.000 0.433 115 M N -0.055 119.402 119.600 -0.239 0.000 2.089 115 M HA -0.237 4.330 4.480 0.145 0.000 0.257 115 M C 2.451 178.713 176.300 -0.063 0.000 1.071 115 M CA 2.041 57.233 55.300 -0.179 0.000 1.096 115 M CB -1.989 30.522 32.600 -0.149 0.000 1.330 115 M HN 0.483 nan 8.290 nan 0.000 0.403 116 A N 0.280 123.115 122.820 0.025 0.000 1.865 116 A HA -0.076 4.332 4.320 0.145 0.000 0.217 116 A C 2.495 180.046 177.584 -0.056 0.000 1.191 116 A CA 2.336 54.411 52.037 0.063 0.000 0.623 116 A CB -1.552 17.556 19.000 0.179 0.000 0.826 116 A HN 0.532 nan 8.150 nan 0.000 0.444 117 G N -0.769 108.009 108.800 -0.036 0.000 2.418 117 G HA2 -0.087 3.960 3.960 0.145 0.000 0.217 117 G HA3 -0.087 3.960 3.960 0.145 0.000 0.217 117 G C 1.516 176.386 174.900 -0.051 0.000 1.158 117 G CA 1.244 46.286 45.100 -0.098 0.000 0.771 117 G HN 0.339 nan 8.290 nan 0.000 0.545 118 V N 0.577 120.431 119.914 -0.099 0.000 2.287 118 V HA -0.195 4.012 4.120 0.145 0.000 0.248 118 V C 3.011 178.916 176.094 -0.315 0.000 1.053 118 V CA 1.533 63.695 62.300 -0.231 0.000 1.027 118 V CB -0.629 31.009 31.823 -0.308 0.000 0.646 118 V HN 0.234 nan 8.190 nan 0.000 0.447 119 V N -0.704 119.098 119.914 -0.188 0.000 2.282 119 V HA -0.337 3.870 4.120 0.145 0.000 0.249 119 V C 2.228 178.320 176.094 -0.003 0.000 1.057 119 V CA 2.767 65.020 62.300 -0.079 0.000 1.032 119 V CB -0.759 31.057 31.823 -0.013 0.000 0.645 119 V HN 0.705 nan 8.190 nan 0.000 0.447 120 Y N 0.429 120.628 120.300 -0.169 0.000 2.114 120 Y HA -0.228 4.406 4.550 0.141 0.000 0.284 120 Y C 2.233 178.122 175.900 -0.017 0.000 1.143 120 Y CA 1.765 59.772 58.100 -0.156 0.000 1.135 120 Y CB -0.507 37.658 38.460 -0.493 0.000 0.980 120 Y HN 0.148 nan 8.280 nan 0.000 0.499 121 L N -0.396 120.721 121.223 -0.177 0.000 1.997 121 L HA -0.365 4.062 4.340 0.145 0.000 0.216 121 L C 2.587 179.501 176.870 0.074 0.000 1.074 121 L CA 2.185 56.971 54.840 -0.089 0.000 0.763 121 L CB -1.052 41.143 42.059 0.227 0.000 0.890 121 L HN 0.419 nan 8.230 nan 0.000 0.434 122 H N -0.910 118.193 119.070 0.055 0.000 2.353 122 H HA -0.124 4.519 4.556 0.144 0.000 0.300 122 H C 2.288 177.673 175.328 0.095 0.000 1.090 122 H CA 0.547 56.730 56.048 0.224 0.000 1.327 122 H CB -0.143 29.742 29.762 0.206 0.000 1.383 122 H HN 0.449 nan 8.280 nan 0.000 0.508 123 G N 1.638 110.508 108.800 0.118 0.000 2.475 123 G HA2 -0.237 3.810 3.960 0.145 0.000 0.220 123 G HA3 -0.237 3.810 3.960 0.145 0.000 0.220 123 G C 1.495 176.327 174.900 -0.114 0.000 1.125 123 G CA 1.219 46.317 45.100 -0.004 0.000 0.755 123 G HN 0.578 nan 8.290 nan 0.000 0.565 124 I N -3.210 117.235 120.570 -0.208 0.000 3.891 124 I HA 0.547 4.804 4.170 0.145 0.000 0.331 124 I C 1.220 177.215 176.117 -0.203 0.000 1.406 124 I CA 0.208 61.370 61.300 -0.229 0.000 1.139 124 I CB 0.013 37.826 38.000 -0.310 0.000 1.056 124 I HN 0.181 nan 8.210 nan 0.000 0.399 125 G N 2.224 110.879 108.800 -0.241 0.000 2.137 125 G HA2 -0.219 3.828 3.960 0.145 0.000 0.237 125 G HA3 -0.219 3.828 3.960 0.145 0.000 0.237 125 G C -0.167 174.565 174.900 -0.280 0.000 1.002 125 G CA 0.095 44.878 45.100 -0.528 0.000 0.702 125 G HN 0.499 nan 8.290 nan 0.000 0.515 126 I N 0.741 121.387 120.570 0.127 0.000 2.465 126 I HA 0.510 4.767 4.170 0.145 0.000 0.291 126 I C 0.202 176.606 176.117 0.479 0.000 1.014 126 I CA -0.699 60.763 61.300 0.269 0.000 1.093 126 I CB 2.285 40.355 38.000 0.117 0.000 1.267 126 I HN 0.103 nan 8.210 nan 0.000 0.431 127 T N 3.901 118.702 114.554 0.410 0.000 2.797 127 T HA 0.224 4.661 4.350 0.145 0.000 0.279 127 T C 0.857 175.732 174.700 0.292 0.000 0.991 127 T CA -0.269 62.001 62.100 0.283 0.000 0.979 127 T CB 0.843 69.731 68.868 0.032 0.000 0.943 127 T HN 0.610 nan 8.240 nan 0.000 0.444 128 H N 4.741 123.940 119.070 0.214 0.000 2.299 128 H HA 0.083 4.736 4.556 0.162 0.000 0.302 128 H C 1.368 176.738 175.328 0.069 0.000 1.078 128 H CA 2.097 58.222 56.048 0.128 0.000 1.323 128 H CB 0.206 29.986 29.762 0.030 0.000 1.381 128 H HN 0.838 nan 8.280 nan 0.000 0.498 129 R N -0.737 119.933 120.500 0.282 0.000 3.489 129 R HA -0.161 4.267 4.340 0.145 0.000 0.489 129 R C -0.617 175.801 176.300 0.196 0.000 0.770 129 R CA 1.119 57.328 56.100 0.182 0.000 1.404 129 R CB -1.547 28.820 30.300 0.111 0.000 2.091 129 R HN 0.395 nan 8.270 nan 0.000 0.456 130 D N 0.440 121.068 120.400 0.380 0.000 3.100 130 D HA 0.274 5.001 4.640 0.145 0.000 0.350 130 D C -0.516 175.835 176.300 0.084 0.000 1.310 130 D CA -0.242 53.884 54.000 0.211 0.000 0.741 130 D CB 0.324 41.198 40.800 0.123 0.000 1.248 130 D HN 0.161 nan 8.370 nan 0.000 0.527 131 I N 2.346 122.884 120.570 -0.054 0.000 2.436 131 I HA 0.184 4.442 4.170 0.145 0.000 0.289 131 I C 0.460 176.406 176.117 -0.285 0.000 1.083 131 I CA 0.382 61.515 61.300 -0.278 0.000 1.372 131 I CB 0.227 38.119 38.000 -0.181 0.000 1.408 131 I HN 0.074 nan 8.210 nan 0.000 0.516 132 K N 5.472 125.628 120.400 -0.407 0.000 2.533 132 K HA 0.493 4.900 4.320 0.145 0.000 0.284 132 K C -2.773 173.648 176.600 -0.298 0.000 1.025 132 K CA -1.595 54.303 56.287 -0.648 0.000 0.900 132 K CB 0.909 32.702 32.500 -1.178 0.000 1.519 132 K HN -0.116 nan 8.250 nan 0.000 0.432 133 P HA -0.143 nan 4.420 nan 0.000 0.218 133 P C 0.264 177.575 177.300 0.019 0.000 1.148 133 P CA 1.324 64.427 63.100 0.005 0.000 0.822 133 P CB 0.156 31.947 31.700 0.152 0.000 0.784 134 E N -1.071 119.122 120.200 -0.013 0.000 2.265 134 E HA -0.109 4.328 4.350 0.145 0.000 0.196 134 E C 1.023 177.564 176.600 -0.098 0.000 0.996 134 E CA 0.847 57.195 56.400 -0.087 0.000 0.832 134 E CB -0.609 28.979 29.700 -0.187 0.000 0.756 134 E HN 0.242 nan 8.360 nan 0.000 0.491 135 N N -0.054 118.569 118.700 -0.129 0.000 2.238 135 N HA 0.133 4.961 4.740 0.145 0.000 0.222 135 N C -0.789 174.634 175.510 -0.146 0.000 1.133 135 N CA 0.115 53.093 53.050 -0.120 0.000 0.854 135 N CB 0.638 39.060 38.487 -0.108 0.000 1.041 135 N HN 0.109 nan 8.380 nan 0.000 0.510 136 L N 1.516 122.660 121.223 -0.131 0.000 2.294 136 L HA 0.475 4.903 4.340 0.145 0.000 0.283 136 L C -0.295 176.507 176.870 -0.114 0.000 1.015 136 L CA -0.375 54.386 54.840 -0.130 0.000 0.831 136 L CB 1.441 43.411 42.059 -0.148 0.000 1.217 136 L HN -0.237 nan 8.230 nan 0.000 0.420 137 L N 3.695 124.867 121.223 -0.086 0.000 2.344 137 L HA 0.529 4.956 4.340 0.145 0.000 0.272 137 L C -0.696 176.129 176.870 -0.076 0.000 1.035 137 L CA -1.007 53.784 54.840 -0.082 0.000 0.807 137 L CB 1.894 43.911 42.059 -0.070 0.000 1.237 137 L HN 0.308 nan 8.230 nan 0.000 0.442 138 L N 2.059 123.234 121.223 -0.079 0.000 2.296 138 L HA 0.305 4.732 4.340 0.145 0.000 0.286 138 L C 0.082 176.927 176.870 -0.042 0.000 1.023 138 L CA -0.431 54.387 54.840 -0.036 0.000 0.812 138 L CB 1.058 43.099 42.059 -0.029 0.000 1.223 138 L HN 0.589 nan 8.230 nan 0.000 0.421 139 D N 2.913 123.310 120.400 -0.007 0.000 2.376 139 D HA 0.020 4.747 4.640 0.145 0.000 0.268 139 D C 0.989 177.290 176.300 0.002 0.000 1.252 139 D CA -0.123 53.865 54.000 -0.020 0.000 1.041 139 D CB 0.454 41.261 40.800 0.011 0.000 1.109 139 D HN 0.499 nan 8.370 nan 0.000 0.552 140 E N 0.420 120.630 120.200 0.017 0.000 2.118 140 E HA -0.258 4.179 4.350 0.145 0.000 0.195 140 E C 1.495 178.120 176.600 0.041 0.000 0.992 140 E CA 1.241 57.663 56.400 0.037 0.000 0.804 140 E CB -0.638 29.096 29.700 0.057 0.000 0.741 140 E HN 0.569 nan 8.360 nan 0.000 0.458 141 R N 0.758 121.283 120.500 0.042 0.000 2.391 141 R HA 0.084 4.511 4.340 0.145 0.000 0.249 141 R C -0.357 175.977 176.300 0.056 0.000 0.957 141 R CA 0.355 56.479 56.100 0.041 0.000 1.093 141 R CB 0.103 30.422 30.300 0.030 0.000 1.156 141 R HN -0.060 nan 8.270 nan 0.000 0.526 142 D N 0.231 120.680 120.400 0.082 0.000 2.947 142 D HA -0.153 4.574 4.640 0.145 0.000 0.224 142 D C -1.151 175.279 176.300 0.216 0.000 1.132 142 D CA 0.853 54.948 54.000 0.158 0.000 0.801 142 D CB -1.501 39.400 40.800 0.167 0.000 1.097 142 D HN 0.383 nan 8.370 nan 0.000 0.431 143 N N 0.258 119.039 118.700 0.135 0.000 2.455 143 N HA 0.427 5.254 4.740 0.145 0.000 0.280 143 N C 0.189 175.782 175.510 0.138 0.000 1.055 143 N CA -0.593 52.541 53.050 0.141 0.000 0.961 143 N CB 1.462 39.997 38.487 0.079 0.000 1.121 143 N HN 0.195 nan 8.380 nan 0.000 0.476 144 L N 2.393 123.725 121.223 0.182 0.000 2.416 144 L HA 0.258 4.685 4.340 0.145 0.000 0.272 144 L C -0.711 176.201 176.870 0.070 0.000 1.161 144 L CA -0.037 54.864 54.840 0.102 0.000 0.845 144 L CB 0.213 42.348 42.059 0.128 0.000 1.119 144 L HN 0.428 nan 8.230 nan 0.000 0.464 145 K N 6.764 127.183 120.400 0.031 0.000 2.471 145 K HA 0.432 4.839 4.320 0.145 0.000 0.252 145 K C -0.838 175.779 176.600 0.028 0.000 0.938 145 K CA -0.563 55.759 56.287 0.057 0.000 0.796 145 K CB 1.953 34.490 32.500 0.062 0.000 1.161 145 K HN 0.561 nan 8.250 nan 0.000 0.425 146 I N 1.583 122.184 120.570 0.051 0.000 2.648 146 I HA 0.010 4.267 4.170 0.145 0.000 0.284 146 I C 0.787 176.905 176.117 0.001 0.000 1.153 146 I CA 0.332 61.615 61.300 -0.029 0.000 1.426 146 I CB 0.786 38.771 38.000 -0.024 0.000 1.381 146 I HN 0.589 nan 8.210 nan 0.000 0.571 147 S N 4.818 120.448 115.700 -0.117 0.000 2.542 147 S HA 0.462 5.020 4.470 0.145 0.000 0.293 147 S C -0.828 173.666 174.600 -0.177 0.000 1.089 147 S CA -0.537 57.616 58.200 -0.079 0.000 0.961 147 S CB 1.337 64.518 63.200 -0.033 0.000 1.062 147 S HN 0.783 nan 8.310 nan 0.000 0.483 148 D N 1.475 121.770 120.400 -0.176 0.000 4.693 148 D HA -0.169 4.558 4.640 0.145 0.000 0.242 148 D C -0.765 175.225 176.300 -0.516 0.000 1.084 148 D CA 0.509 54.395 54.000 -0.189 0.000 1.227 148 D CB -1.319 39.428 40.800 -0.088 0.000 0.779 148 D HN 0.533 nan 8.370 nan 0.000 0.380 149 F N 1.246 121.086 119.950 -0.184 0.000 2.639 149 F HA 0.340 4.960 4.527 0.155 0.000 0.300 149 F C 2.267 177.931 175.800 -0.227 0.000 1.109 149 F CA 0.122 57.969 58.000 -0.256 0.000 1.335 149 F CB 0.647 39.550 39.000 -0.160 0.000 1.014 149 F HN 0.423 nan 8.300 nan 0.000 0.537 150 G N 0.399 109.130 108.800 -0.114 0.000 2.450 150 G HA2 -0.194 3.853 3.960 0.145 0.000 0.220 150 G HA3 -0.194 3.853 3.960 0.145 0.000 0.220 150 G C 1.368 176.226 174.900 -0.070 0.000 1.130 150 G CA 0.769 45.800 45.100 -0.114 0.000 0.760 150 G HN 0.414 nan 8.290 nan 0.000 0.557 151 L N 0.295 121.457 121.223 -0.102 0.000 2.728 151 L HA 0.432 4.859 4.340 0.145 0.000 0.238 151 L C 1.390 178.228 176.870 -0.053 0.000 1.143 151 L CA -0.496 54.311 54.840 -0.056 0.000 0.937 151 L CB 0.147 42.183 42.059 -0.038 0.000 1.225 151 L HN 0.169 nan 8.230 nan 0.000 0.507 152 A N 0.382 123.165 122.820 -0.063 0.000 2.445 152 A HA 0.426 4.834 4.320 0.145 0.000 0.242 152 A C 0.230 177.847 177.584 0.054 0.000 1.075 152 A CA 0.551 52.608 52.037 0.035 0.000 0.777 152 A CB 0.512 19.630 19.000 0.197 0.000 1.013 152 A HN 0.142 nan 8.150 nan 0.000 0.493 153 T N 0.377 114.986 114.554 0.092 0.000 2.865 153 T HA 0.501 4.938 4.350 0.145 0.000 0.294 153 T C -0.857 173.919 174.700 0.127 0.000 1.119 153 T CA -0.439 61.708 62.100 0.077 0.000 1.007 153 T CB 1.122 70.022 68.868 0.054 0.000 1.225 153 T HN 0.613 nan 8.240 nan 0.000 0.515 154 V N 4.403 124.362 119.914 0.076 0.000 2.498 154 V HA 0.387 4.594 4.120 0.145 0.000 0.279 154 V C 0.398 176.557 176.094 0.109 0.000 1.048 154 V CA -0.010 62.328 62.300 0.064 0.000 0.967 154 V CB 0.578 32.398 31.823 -0.006 0.000 0.988 154 V HN 0.869 nan 8.190 nan 0.000 0.473 155 F N 2.917 122.871 119.950 0.007 0.000 2.798 155 F HA 0.577 5.197 4.527 0.154 0.000 0.328 155 F C 0.310 176.117 175.800 0.013 0.000 1.098 155 F CA -0.641 57.355 58.000 -0.007 0.000 1.172 155 F CB 0.261 39.247 39.000 -0.023 0.000 1.072 155 F HN 0.355 nan 8.300 nan 0.000 0.555 156 R N 0.741 120.882 120.500 -0.599 0.000 2.515 156 R HA 0.419 4.846 4.340 0.145 0.000 0.278 156 R C -2.633 173.549 176.300 -0.195 0.000 1.107 156 R CA -0.547 55.294 56.100 -0.431 0.000 0.945 156 R CB 1.757 31.628 30.300 -0.715 0.000 1.219 156 R HN 0.242 nan 8.270 nan 0.000 0.434 157 Y N 3.621 123.802 120.300 -0.198 0.000 2.399 157 Y HA 0.206 4.842 4.550 0.144 0.000 0.327 157 Y C -0.529 175.312 175.900 -0.098 0.000 1.111 157 Y CA -0.514 57.504 58.100 -0.137 0.000 1.047 157 Y CB 1.635 40.031 38.460 -0.107 0.000 1.259 157 Y HN 0.962 nan 8.280 nan 0.000 0.434 158 N N 4.104 122.481 118.700 -0.538 0.000 2.721 158 N HA -0.332 4.495 4.740 0.145 0.000 0.249 158 N C -0.258 175.160 175.510 -0.154 0.000 1.072 158 N CA 0.993 53.864 53.050 -0.299 0.000 0.710 158 N CB -0.819 37.582 38.487 -0.144 0.000 0.993 158 N HN 0.790 nan 8.380 nan 0.000 0.547 159 N N -1.108 117.495 118.700 -0.160 0.000 2.714 159 N HA -0.221 4.606 4.740 0.145 0.000 0.250 159 N C -1.067 174.409 175.510 -0.057 0.000 1.117 159 N CA 1.090 54.079 53.050 -0.102 0.000 0.719 159 N CB -0.148 38.292 38.487 -0.078 0.000 1.081 159 N HN 0.357 nan 8.380 nan 0.000 0.557 160 R N 0.827 121.302 120.500 -0.041 0.000 2.562 160 R HA 0.285 4.712 4.340 0.145 0.000 0.298 160 R C -0.355 175.945 176.300 -0.001 0.000 0.961 160 R CA -0.534 55.563 56.100 -0.006 0.000 0.881 160 R CB 1.400 31.706 30.300 0.011 0.000 1.159 160 R HN 0.328 nan 8.270 nan 0.000 0.450 161 E N 3.698 123.918 120.200 0.033 0.000 2.283 161 E HA 0.135 4.572 4.350 0.145 0.000 0.278 161 E C -0.508 176.134 176.600 0.070 0.000 1.027 161 E CA -0.669 55.779 56.400 0.081 0.000 0.843 161 E CB 0.785 30.599 29.700 0.190 0.000 1.062 161 E HN 0.362 nan 8.360 nan 0.000 0.401 162 R N 4.559 125.106 120.500 0.079 0.000 2.589 162 R HA 0.383 4.811 4.340 0.145 0.000 0.293 162 R C -0.406 175.890 176.300 -0.007 0.000 0.963 162 R CA -0.819 55.293 56.100 0.019 0.000 0.905 162 R CB 0.466 30.762 30.300 -0.007 0.000 1.144 162 R HN 0.460 nan 8.270 nan 0.000 0.459 163 L N 2.692 123.843 121.223 -0.119 0.000 2.439 163 L HA 0.240 4.667 4.340 0.145 0.000 0.269 163 L C 0.556 177.263 176.870 -0.271 0.000 1.179 163 L CA -0.414 54.279 54.840 -0.246 0.000 0.828 163 L CB 0.223 42.085 42.059 -0.328 0.000 1.106 163 L HN 0.360 nan 8.230 nan 0.000 0.467 164 L N 2.443 123.406 121.223 -0.433 0.000 2.399 164 L HA 0.272 4.699 4.340 0.145 0.000 0.266 164 L C 0.998 177.373 176.870 -0.825 0.000 1.114 164 L CA -0.194 54.331 54.840 -0.526 0.000 0.804 164 L CB 0.625 42.402 42.059 -0.471 0.000 1.146 164 L HN 0.779 nan 8.230 nan 0.000 0.451 165 N N 0.781 119.197 118.700 -0.474 0.000 2.486 165 N HA -0.013 4.814 4.740 0.145 0.000 0.242 165 N C 0.318 175.785 175.510 -0.073 0.000 1.083 165 N CA -0.458 52.410 53.050 -0.302 0.000 0.844 165 N CB 0.483 38.871 38.487 -0.165 0.000 1.527 165 N HN 0.453 nan 8.380 nan 0.000 0.462 166 K N 2.142 122.522 120.400 -0.034 0.000 2.447 166 K HA 0.076 4.483 4.320 0.145 0.000 0.281 166 K C -0.238 176.458 176.600 0.160 0.000 1.031 166 K CA -0.013 56.302 56.287 0.047 0.000 1.019 166 K CB 0.637 33.150 32.500 0.022 0.000 0.918 166 K HN 0.094 nan 8.250 nan 0.000 0.476 167 M N 5.004 124.694 119.600 0.149 0.000 2.217 167 M HA 0.086 4.654 4.480 0.145 0.000 0.352 167 M C 0.086 176.439 176.300 0.088 0.000 1.376 167 M CA -0.296 55.086 55.300 0.135 0.000 1.107 167 M CB 0.034 32.676 32.600 0.071 0.000 1.723 167 M HN 0.900 nan 8.290 nan 0.000 0.461 168 C N 0.987 120.338 119.300 0.084 0.000 3.272 168 C HA 0.999 5.546 4.460 0.145 0.000 0.363 168 C C 0.237 175.261 174.990 0.056 0.000 1.514 168 C CA 0.089 59.143 59.018 0.060 0.000 1.185 168 C CB 0.919 28.694 27.740 0.058 0.000 1.716 168 C HN 1.198 nan 8.230 nan 0.000 0.440 169 G N 0.273 109.107 108.800 0.056 0.000 2.512 169 G HA2 0.317 4.365 3.960 0.145 0.000 0.210 169 G HA3 0.317 4.365 3.960 0.145 0.000 0.210 169 G C -0.585 174.353 174.900 0.065 0.000 1.295 169 G CA 0.017 45.156 45.100 0.065 0.000 0.934 169 G HN 1.794 nan 8.290 nan 0.000 0.554 170 T N 1.625 116.242 114.554 0.105 0.000 2.864 170 T HA 0.456 4.893 4.350 0.145 0.000 0.299 170 T C 1.475 176.302 174.700 0.212 0.000 1.011 170 T CA -0.431 61.754 62.100 0.142 0.000 0.975 170 T CB 1.362 70.307 68.868 0.129 0.000 0.962 170 T HN 0.622 nan 8.240 nan 0.000 0.448 171 L N 5.055 126.360 121.223 0.136 0.000 2.040 171 L HA -0.122 4.305 4.340 0.145 0.000 0.228 171 L C -0.567 176.390 176.870 0.146 0.000 1.092 171 L CA 2.258 57.163 54.840 0.108 0.000 0.805 171 L CB -1.887 40.213 42.059 0.069 0.000 0.905 171 L HN 0.472 nan 8.230 nan 0.000 0.443 172 P HA -0.144 nan 4.420 nan 0.000 0.222 172 P C 1.204 178.414 177.300 -0.150 0.000 1.147 172 P CA 1.316 64.400 63.100 -0.025 0.000 0.790 172 P CB -0.105 31.482 31.700 -0.188 0.000 0.780 173 Y N -1.888 118.502 120.300 0.150 0.000 2.500 173 Y HA 0.113 4.661 4.550 -0.004 0.000 0.270 173 Y C 1.326 177.394 175.900 0.281 0.000 1.134 173 Y CA -0.305 57.917 58.100 0.204 0.000 1.293 173 Y CB -0.361 38.172 38.460 0.122 0.000 1.063 173 Y HN -0.284 nan 8.280 nan 0.000 0.534 174 V N 1.456 121.534 119.914 0.274 0.000 2.740 174 V HA 0.312 4.519 4.120 0.145 0.000 0.303 174 V C 0.514 176.419 176.094 -0.315 0.000 1.054 174 V CA -0.751 61.572 62.300 0.039 0.000 1.106 174 V CB 0.583 32.385 31.823 -0.034 0.000 0.957 174 V HN 0.274 nan 8.190 nan 0.000 0.486 175 A N 8.340 130.758 122.820 -0.671 0.000 2.351 175 A HA 0.495 4.903 4.320 0.145 0.000 0.257 175 A C -1.014 175.947 177.584 -1.037 0.000 1.087 175 A CA -1.037 50.109 52.037 -1.484 0.000 0.798 175 A CB 0.068 18.485 19.000 -0.972 0.000 1.033 175 A HN 0.726 nan 8.150 nan 0.000 0.488 176 P HA -0.232 nan 4.420 nan 0.000 0.216 176 P C 1.012 178.028 177.300 -0.472 0.000 1.150 176 P CA 1.720 64.412 63.100 -0.681 0.000 0.843 176 P CB 0.028 31.402 31.700 -0.544 0.000 0.787 177 E N 0.696 120.615 120.200 -0.468 0.000 2.268 177 E HA -0.136 4.301 4.350 0.145 0.000 0.195 177 E C 1.880 178.206 176.600 -0.457 0.000 0.995 177 E CA 0.900 57.106 56.400 -0.323 0.000 0.836 177 E CB -1.111 28.467 29.700 -0.202 0.000 0.763 177 E HN 0.225 nan 8.360 nan 0.000 0.491 178 L N -0.135 120.661 121.223 -0.712 0.000 2.376 178 L HA 0.068 4.495 4.340 0.145 0.000 0.219 178 L C 1.952 178.616 176.870 -0.343 0.000 1.133 178 L CA 1.238 55.558 54.840 -0.866 0.000 0.816 178 L CB -0.811 40.551 42.059 -1.160 0.000 0.933 178 L HN 0.049 nan 8.230 nan 0.000 0.449 179 L N -1.055 119.995 121.223 -0.287 0.000 2.418 179 L HA 0.068 4.495 4.340 0.145 0.000 0.218 179 L C 2.221 179.027 176.870 -0.107 0.000 1.125 179 L CA 0.633 55.371 54.840 -0.169 0.000 0.835 179 L CB -0.244 41.703 42.059 -0.185 0.000 0.953 179 L HN 0.304 nan 8.230 nan 0.000 0.454 180 K N -0.955 119.380 120.400 -0.108 0.000 2.436 180 K HA 0.228 4.635 4.320 0.145 0.000 0.198 180 K C 0.448 177.043 176.600 -0.009 0.000 1.174 180 K CA -0.036 56.215 56.287 -0.060 0.000 0.951 180 K CB 0.961 33.415 32.500 -0.076 0.000 1.040 180 K HN 0.084 nan 8.250 nan 0.000 0.536 181 R N 0.086 120.604 120.500 0.030 0.000 2.832 181 R HA 0.337 4.765 4.340 0.145 0.000 0.271 181 R C 0.571 176.964 176.300 0.155 0.000 0.996 181 R CA -0.484 55.672 56.100 0.094 0.000 0.977 181 R CB 1.617 32.000 30.300 0.138 0.000 1.168 181 R HN -0.071 nan 8.270 nan 0.000 0.482 182 R N 0.614 121.168 120.500 0.089 0.000 2.127 182 R HA 0.044 4.471 4.340 0.145 0.000 0.217 182 R C -0.316 175.977 176.300 -0.011 0.000 1.074 182 R CA 1.213 57.340 56.100 0.045 0.000 0.991 182 R CB 0.550 30.853 30.300 0.005 0.000 0.895 182 R HN 0.562 nan 8.270 nan 0.000 0.450 183 E N -0.816 119.365 120.200 -0.032 0.000 2.331 183 E HA 0.305 4.742 4.350 0.145 0.000 0.275 183 E C -1.650 174.872 176.600 -0.130 0.000 0.895 183 E CA -0.762 55.489 56.400 -0.248 0.000 0.753 183 E CB 2.000 31.570 29.700 -0.217 0.000 1.216 183 E HN 0.052 nan 8.360 nan 0.000 0.434 184 F N -1.755 118.135 119.950 -0.100 0.000 2.686 184 F HA 0.473 5.091 4.527 0.152 0.000 0.311 184 F C -0.680 175.053 175.800 -0.112 0.000 1.128 184 F CA -1.129 56.817 58.000 -0.090 0.000 0.946 184 F CB 0.843 39.813 39.000 -0.050 0.000 1.336 184 F HN 0.296 nan 8.300 nan 0.000 0.457 185 H N 0.992 120.168 119.070 0.176 0.000 2.582 185 H HA 0.475 5.117 4.556 0.144 0.000 0.345 185 H C 0.688 176.044 175.328 0.047 0.000 1.104 185 H CA 0.469 56.552 56.048 0.057 0.000 1.390 185 H CB 2.075 31.860 29.762 0.037 0.000 1.461 185 H HN 0.948 nan 8.280 nan 0.000 0.551 186 A N 3.604 126.403 122.820 -0.035 0.000 1.898 186 A HA -0.155 4.253 4.320 0.145 0.000 0.216 186 A C 2.158 179.562 177.584 -0.300 0.000 1.181 186 A CA 1.408 53.311 52.037 -0.223 0.000 0.620 186 A CB -0.269 18.383 19.000 -0.579 0.000 0.819 186 A HN 0.819 nan 8.150 nan 0.000 0.442 187 E N -0.463 119.452 120.200 -0.474 0.000 2.023 187 E HA -0.168 4.270 4.350 0.145 0.000 0.196 187 E C -0.555 176.055 176.600 0.015 0.000 1.003 187 E CA 1.712 57.893 56.400 -0.365 0.000 0.809 187 E CB -0.920 28.584 29.700 -0.327 0.000 0.755 187 E HN 0.451 nan 8.360 nan 0.000 0.449 188 P HA -0.155 nan 4.420 nan 0.000 0.217 188 P C 1.278 178.675 177.300 0.162 0.000 1.148 188 P CA 0.998 64.176 63.100 0.130 0.000 0.828 188 P CB 0.077 31.846 31.700 0.115 0.000 0.783 189 V N 0.102 120.078 119.914 0.103 0.000 2.427 189 V HA -0.215 3.992 4.120 0.145 0.000 0.248 189 V C 1.889 178.090 176.094 0.179 0.000 1.051 189 V CA 2.094 64.441 62.300 0.079 0.000 1.048 189 V CB -1.143 30.693 31.823 0.021 0.000 0.666 189 V HN 0.095 nan 8.190 nan 0.000 0.456 190 D N -0.216 120.293 120.400 0.181 0.000 2.183 190 D HA -0.077 4.650 4.640 0.145 0.000 0.203 190 D C 2.156 178.593 176.300 0.228 0.000 0.969 190 D CA 0.812 54.944 54.000 0.221 0.000 0.842 190 D CB -0.083 40.895 40.800 0.295 0.000 0.957 190 D HN 0.275 nan 8.370 nan 0.000 0.484 191 V N 0.831 120.892 119.914 0.246 0.000 2.295 191 V HA -0.195 4.012 4.120 0.145 0.000 0.246 191 V C 2.161 178.426 176.094 0.285 0.000 1.049 191 V CA 1.280 63.719 62.300 0.231 0.000 1.024 191 V CB -0.385 31.569 31.823 0.218 0.000 0.648 191 V HN 0.405 nan 8.190 nan 0.000 0.447 192 W N 1.663 123.041 121.300 0.130 0.000 2.317 192 W HA -0.287 4.487 4.660 0.190 0.000 0.318 192 W C 2.835 179.442 176.519 0.145 0.000 1.227 192 W CA 2.933 60.359 57.345 0.135 0.000 1.269 192 W CB -0.848 28.678 29.460 0.109 0.000 1.155 192 W HN 0.512 nan 8.180 nan 0.000 0.484 193 S N 0.520 116.519 115.700 0.499 0.000 2.387 193 S HA -0.276 4.281 4.470 0.145 0.000 0.230 193 S C 2.030 176.784 174.600 0.257 0.000 1.035 193 S CA 1.823 60.263 58.200 0.400 0.000 1.014 193 S CB -1.415 61.990 63.200 0.341 0.000 0.836 193 S HN 0.316 nan 8.310 nan 0.000 0.466 194 C N 2.098 121.528 119.300 0.217 0.000 2.413 194 C HA 0.055 4.602 4.460 0.145 0.000 0.276 194 C C 3.155 178.320 174.990 0.291 0.000 1.236 194 C CA 0.488 59.655 59.018 0.248 0.000 1.735 194 C CB -2.042 25.818 27.740 0.200 0.000 2.031 194 C HN 0.772 nan 8.230 nan 0.000 0.474 195 G N 0.949 109.830 108.800 0.134 0.000 2.440 195 G HA2 -0.174 3.874 3.960 0.145 0.000 0.218 195 G HA3 -0.174 3.874 3.960 0.145 0.000 0.218 195 G C 1.325 176.120 174.900 -0.176 0.000 1.154 195 G CA 0.916 45.974 45.100 -0.070 0.000 0.767 195 G HN 0.427 nan 8.290 nan 0.000 0.552 196 I N 0.944 121.397 120.570 -0.195 0.000 2.394 196 I HA -0.075 4.182 4.170 0.145 0.000 0.251 196 I C 2.863 178.908 176.117 -0.120 0.000 1.136 196 I CA 0.538 61.673 61.300 -0.276 0.000 1.425 196 I CB -1.064 36.757 38.000 -0.299 0.000 1.079 196 I HN 0.038 nan 8.210 nan 0.000 0.425 197 V N 0.751 120.714 119.914 0.082 0.000 2.358 197 V HA -0.223 3.985 4.120 0.145 0.000 0.246 197 V C 2.552 178.672 176.094 0.044 0.000 1.047 197 V CA 1.228 63.610 62.300 0.137 0.000 1.035 197 V CB -0.364 31.573 31.823 0.189 0.000 0.658 197 V HN 0.341 nan 8.190 nan 0.000 0.452 198 L N -0.354 120.881 121.223 0.019 0.000 2.017 198 L HA -0.208 4.219 4.340 0.145 0.000 0.208 198 L C 2.619 179.366 176.870 -0.206 0.000 1.073 198 L CA 2.159 56.923 54.840 -0.126 0.000 0.745 198 L CB -0.486 41.341 42.059 -0.387 0.000 0.894 198 L HN 0.381 nan 8.230 nan 0.000 0.432 199 T N -0.168 114.237 114.554 -0.247 0.000 2.684 199 T HA -0.215 4.222 4.350 0.145 0.000 0.267 199 T C 1.850 176.365 174.700 -0.308 0.000 1.036 199 T CA 1.400 63.309 62.100 -0.318 0.000 1.148 199 T CB -0.309 68.309 68.868 -0.417 0.000 0.863 199 T HN 0.541 nan 8.240 nan 0.000 0.436 200 A N 1.295 123.964 122.820 -0.253 0.000 1.908 200 A HA -0.067 4.341 4.320 0.145 0.000 0.218 200 A C 2.322 179.803 177.584 -0.173 0.000 1.181 200 A CA 1.574 53.481 52.037 -0.217 0.000 0.627 200 A CB -0.669 18.253 19.000 -0.130 0.000 0.818 200 A HN 0.486 nan 8.150 nan 0.000 0.445 201 M N -1.099 118.430 119.600 -0.117 0.000 2.296 201 M HA 0.011 4.578 4.480 0.145 0.000 0.265 201 M C 1.562 177.809 176.300 -0.088 0.000 1.064 201 M CA 1.120 56.381 55.300 -0.065 0.000 1.109 201 M CB -0.204 32.417 32.600 0.035 0.000 1.396 201 M HN 0.332 nan 8.290 nan 0.000 0.430 202 L N -1.426 119.708 121.223 -0.149 0.000 2.616 202 L HA 0.189 4.616 4.340 0.145 0.000 0.229 202 L C 1.816 178.583 176.870 -0.172 0.000 1.110 202 L CA 0.017 54.764 54.840 -0.155 0.000 0.884 202 L CB 0.044 41.971 42.059 -0.220 0.000 1.115 202 L HN 0.201 nan 8.230 nan 0.000 0.481 203 A N -1.532 121.162 122.820 -0.209 0.000 2.295 203 A HA 0.458 4.865 4.320 0.145 0.000 0.193 203 A C 1.508 178.962 177.584 -0.216 0.000 1.512 203 A CA 0.648 52.546 52.037 -0.232 0.000 1.103 203 A CB 0.458 19.257 19.000 -0.334 0.000 1.331 203 A HN 0.280 nan 8.150 nan 0.000 0.501 204 G N 0.434 109.105 108.800 -0.215 0.000 2.148 204 G HA2 -0.236 3.812 3.960 0.145 0.000 0.254 204 G HA3 -0.236 3.812 3.960 0.145 0.000 0.254 204 G C -0.094 174.676 174.900 -0.217 0.000 0.981 204 G CA 0.927 45.906 45.100 -0.203 0.000 0.670 204 G HN 1.317 nan 8.290 nan 0.000 0.528 205 E N -0.959 119.083 120.200 -0.264 0.000 2.429 205 E HA 0.721 5.158 4.350 0.145 0.000 0.276 205 E C -1.066 175.319 176.600 -0.359 0.000 0.953 205 E CA -1.449 54.788 56.400 -0.273 0.000 0.787 205 E CB 1.190 30.733 29.700 -0.262 0.000 1.307 205 E HN 0.021 nan 8.360 nan 0.000 0.458 206 L N 2.900 123.918 121.223 -0.343 0.000 2.305 206 L HA 0.260 4.687 4.340 0.145 0.000 0.281 206 L C -1.357 175.173 176.870 -0.568 0.000 1.085 206 L CA -2.384 52.180 54.840 -0.461 0.000 0.813 206 L CB 0.475 42.312 42.059 -0.370 0.000 1.157 206 L HN 0.627 nan 8.230 nan 0.000 0.436 207 P HA -0.107 nan 4.420 nan 0.000 0.220 207 P C -0.918 176.179 177.300 -0.338 0.000 1.148 207 P CA 1.042 63.647 63.100 -0.826 0.000 0.803 207 P CB 0.117 31.007 31.700 -1.349 0.000 0.782 208 W N -2.885 118.369 121.300 -0.077 0.000 3.464 208 W HA 0.351 5.114 4.660 0.173 0.000 0.292 208 W C -0.100 176.395 176.519 -0.040 0.000 1.262 208 W CA -0.935 56.408 57.345 -0.002 0.000 1.202 208 W CB -0.483 29.042 29.460 0.108 0.000 1.334 208 W HN -0.426 nan 8.180 nan 0.000 0.561 209 D N 1.047 121.587 120.400 0.233 0.000 2.178 209 D HA -0.127 4.600 4.640 0.145 0.000 0.201 209 D C 0.463 176.873 176.300 0.183 0.000 0.980 209 D CA 1.804 55.888 54.000 0.140 0.000 0.842 209 D CB 0.341 41.202 40.800 0.101 0.000 0.948 209 D HN 0.585 nan 8.370 nan 0.000 0.472 210 Q N -1.472 118.482 119.800 0.256 0.000 2.545 210 Q HA 0.309 4.736 4.340 0.145 0.000 0.273 210 Q C -3.112 172.798 176.000 -0.151 0.000 0.975 210 Q CA -1.513 54.367 55.803 0.129 0.000 0.876 210 Q CB 2.046 30.792 28.738 0.014 0.000 1.472 210 Q HN -0.230 nan 8.270 nan 0.000 0.389 211 P HA 0.142 nan 4.420 nan 0.000 0.214 211 P C -0.873 175.875 177.300 -0.920 0.000 1.826 211 P CA -0.009 62.295 63.100 -1.326 0.000 0.977 211 P CB 0.076 31.001 31.700 -1.291 0.000 1.930 212 S N 0.703 116.166 115.700 -0.395 0.000 2.489 212 S HA 0.176 4.733 4.470 0.145 0.000 0.291 212 S C 1.082 175.728 174.600 0.076 0.000 1.151 212 S CA -0.556 57.567 58.200 -0.128 0.000 1.082 212 S CB 1.134 64.291 63.200 -0.071 0.000 1.019 212 S HN 0.164 nan 8.310 nan 0.000 0.492 213 D N 2.560 123.024 120.400 0.107 0.000 2.200 213 D HA -0.169 4.559 4.640 0.145 0.000 0.192 213 D C 1.832 178.168 176.300 0.060 0.000 1.008 213 D CA 2.004 56.058 54.000 0.090 0.000 0.872 213 D CB -0.470 40.355 40.800 0.041 0.000 0.923 213 D HN 0.673 nan 8.370 nan 0.000 0.447 214 S N -1.106 114.617 115.700 0.039 0.000 2.805 214 S HA 0.011 4.568 4.470 0.145 0.000 0.230 214 S C 0.600 175.230 174.600 0.050 0.000 0.968 214 S CA -0.462 57.758 58.200 0.034 0.000 0.976 214 S CB -0.621 62.590 63.200 0.018 0.000 0.787 214 S HN 0.285 nan 8.310 nan 0.000 0.533 215 C N 0.944 120.291 119.300 0.078 0.000 2.431 215 C HA 0.550 5.097 4.460 0.145 0.000 0.321 215 C C 1.291 176.362 174.990 0.135 0.000 1.202 215 C CA -0.564 58.517 59.018 0.103 0.000 1.398 215 C CB 1.486 29.292 27.740 0.109 0.000 2.047 215 C HN 0.589 nan 8.230 nan 0.000 0.465 216 Q N 2.264 122.139 119.800 0.126 0.000 2.046 216 Q HA -0.103 4.325 4.340 0.145 0.000 0.200 216 Q C 1.597 177.695 176.000 0.164 0.000 0.975 216 Q CA 2.272 58.144 55.803 0.116 0.000 0.836 216 Q CB 0.116 28.911 28.738 0.095 0.000 0.896 216 Q HN 0.864 nan 8.270 nan 0.000 0.428 217 E N -1.066 119.275 120.200 0.235 0.000 2.153 217 E HA -0.158 4.279 4.350 0.145 0.000 0.194 217 E C 1.508 178.388 176.600 0.466 0.000 0.988 217 E CA 1.075 57.680 56.400 0.341 0.000 0.811 217 E CB -0.424 29.502 29.700 0.377 0.000 0.746 217 E HN 0.444 nan 8.360 nan 0.000 0.466 218 Y N 0.914 121.341 120.300 0.212 0.000 2.263 218 Y HA -0.119 4.516 4.550 0.142 0.000 0.292 218 Y C 2.160 178.088 175.900 0.047 0.000 1.130 218 Y CA 1.255 59.328 58.100 -0.046 0.000 1.179 218 Y CB -0.264 37.905 38.460 -0.484 0.000 0.998 218 Y HN -0.071 nan 8.280 nan 0.000 0.532 219 S N 0.279 115.951 115.700 -0.048 0.000 2.382 219 S HA -0.186 4.371 4.470 0.145 0.000 0.228 219 S C 1.502 176.049 174.600 -0.089 0.000 1.027 219 S CA 1.500 59.629 58.200 -0.117 0.000 0.991 219 S CB -0.348 62.839 63.200 -0.023 0.000 0.823 219 S HN 0.531 nan 8.310 nan 0.000 0.469 220 D N 0.352 120.774 120.400 0.036 0.000 2.117 220 D HA -0.095 4.632 4.640 0.145 0.000 0.198 220 D C 1.466 177.792 176.300 0.042 0.000 0.982 220 D CA 0.594 54.625 54.000 0.051 0.000 0.828 220 D CB -0.318 40.554 40.800 0.120 0.000 0.967 220 D HN 0.532 nan 8.370 nan 0.000 0.464 221 W N 2.218 123.498 121.300 -0.033 0.000 2.355 221 W HA -0.188 4.588 4.660 0.194 0.000 0.309 221 W C 1.557 177.931 176.519 -0.241 0.000 1.206 221 W CA 1.131 58.397 57.345 -0.131 0.000 1.284 221 W CB -0.022 29.502 29.460 0.106 0.000 1.145 221 W HN -0.032 nan 8.180 nan 0.000 0.502 222 K N 0.403 120.524 120.400 -0.466 0.000 2.147 222 K HA -0.199 4.209 4.320 0.145 0.000 0.205 222 K C 1.569 177.942 176.600 -0.379 0.000 1.049 222 K CA 1.699 57.690 56.287 -0.493 0.000 0.936 222 K CB -0.464 31.785 32.500 -0.417 0.000 0.722 222 K HN 0.236 nan 8.250 nan 0.000 0.446 223 E N 0.949 120.982 120.200 -0.278 0.000 2.516 223 E HA -0.061 4.376 4.350 0.145 0.000 0.199 223 E C -0.399 176.065 176.600 -0.227 0.000 1.069 223 E CA 0.123 56.402 56.400 -0.203 0.000 0.876 223 E CB -0.048 29.583 29.700 -0.115 0.000 0.843 223 E HN 0.168 nan 8.360 nan 0.000 0.530 224 K N -0.056 120.127 120.400 -0.363 0.000 3.088 224 K HA -0.238 4.169 4.320 0.145 0.000 0.273 224 K C -0.575 175.903 176.600 -0.205 0.000 1.111 224 K CA 0.628 56.691 56.287 -0.373 0.000 0.803 224 K CB -1.548 30.740 32.500 -0.354 0.000 1.226 224 K HN 0.075 nan 8.250 nan 0.000 0.485 225 K N 1.761 122.043 120.400 -0.195 0.000 2.199 225 K HA 0.007 4.414 4.320 0.145 0.000 0.226 225 K C 1.111 177.539 176.600 -0.286 0.000 1.237 225 K CA 0.612 56.715 56.287 -0.306 0.000 1.170 225 K CB -0.069 32.179 32.500 -0.421 0.000 1.418 225 K HN 0.304 nan 8.250 nan 0.000 0.255 226 T N -2.396 112.115 114.554 -0.071 0.000 3.188 226 T HA -0.039 4.398 4.350 0.145 0.000 0.250 226 T C 1.331 176.154 174.700 0.205 0.000 1.077 226 T CA -0.213 61.974 62.100 0.144 0.000 0.967 226 T CB -0.334 68.613 68.868 0.130 0.000 1.006 226 T HN 0.530 nan 8.240 nan 0.000 0.552 227 Y N 0.527 120.926 120.300 0.165 0.000 2.516 227 Y HA 0.506 5.147 4.550 0.150 0.000 0.291 227 Y C 0.673 176.643 175.900 0.117 0.000 1.131 227 Y CA -1.151 57.017 58.100 0.112 0.000 1.281 227 Y CB -0.645 37.858 38.460 0.072 0.000 1.013 227 Y HN 0.167 nan 8.280 nan 0.000 0.554 228 L N 0.597 121.797 121.223 -0.039 0.000 2.642 228 L HA 0.192 4.619 4.340 0.145 0.000 0.229 228 L C 1.283 178.164 176.870 0.019 0.000 1.179 228 L CA -0.373 54.471 54.840 0.007 0.000 0.834 228 L CB 0.227 42.210 42.059 -0.127 0.000 1.515 228 L HN 0.029 nan 8.230 nan 0.000 0.512 229 N N -0.550 118.108 118.700 -0.070 0.000 2.325 229 N HA 0.031 4.858 4.740 0.145 0.000 0.182 229 N C -1.440 173.875 175.510 -0.325 0.000 1.088 229 N CA -0.342 52.619 53.050 -0.148 0.000 0.879 229 N CB -0.386 38.048 38.487 -0.089 0.000 0.983 229 N HN 0.295 nan 8.380 nan 0.000 0.471 230 P HA -0.043 nan 4.420 nan 0.000 0.214 230 P C 1.001 177.869 177.300 -0.719 0.000 1.162 230 P CA 1.235 63.802 63.100 -0.888 0.000 0.874 230 P CB -0.346 30.468 31.700 -1.476 0.000 0.784 231 W N 2.173 123.413 121.300 -0.100 0.000 2.418 231 W HA 0.016 4.740 4.660 0.107 0.000 0.292 231 W C 2.534 179.016 176.519 -0.061 0.000 1.213 231 W CA 0.732 58.028 57.345 -0.082 0.000 1.283 231 W CB -1.011 28.467 29.460 0.030 0.000 1.119 231 W HN 0.009 nan 8.180 nan 0.000 0.542 232 K N 1.470 121.926 120.400 0.093 0.000 2.113 232 K HA -0.201 4.206 4.320 0.145 0.000 0.208 232 K C 1.499 178.103 176.600 0.006 0.000 1.047 232 K CA 1.717 58.044 56.287 0.067 0.000 0.928 232 K CB -0.674 31.870 32.500 0.072 0.000 0.716 232 K HN 0.137 nan 8.250 nan 0.000 0.446 233 K N 0.298 120.664 120.400 -0.056 0.000 2.555 233 K HA 0.069 4.477 4.320 0.145 0.000 0.193 233 K C 1.700 178.251 176.600 -0.080 0.000 1.032 233 K CA 0.543 56.783 56.287 -0.079 0.000 1.004 233 K CB 0.016 32.438 32.500 -0.130 0.000 0.804 233 K HN 0.295 nan 8.250 nan 0.000 0.496 234 I N -0.313 120.219 120.570 -0.064 0.000 2.726 234 I HA -0.015 4.242 4.170 0.145 0.000 0.243 234 I C -0.236 175.825 176.117 -0.093 0.000 1.082 234 I CA 0.173 61.414 61.300 -0.099 0.000 1.447 234 I CB 0.355 38.290 38.000 -0.108 0.000 1.250 234 I HN 0.118 nan 8.210 nan 0.000 0.453 235 D N -1.186 119.182 120.400 -0.053 0.000 10.645 235 D HA -0.155 4.573 4.640 0.145 0.000 0.291 235 D C 0.720 176.980 176.300 -0.066 0.000 3.063 235 D CA 0.628 54.599 54.000 -0.048 0.000 2.875 235 D CB 0.032 40.799 40.800 -0.055 0.000 1.157 235 D HN 0.226 nan 8.370 nan 0.000 0.901 236 S N 2.239 117.930 115.700 -0.015 0.000 2.387 236 S HA 0.043 4.601 4.470 0.145 0.000 0.226 236 S C 2.085 176.682 174.600 -0.005 0.000 1.026 236 S CA 1.544 59.748 58.200 0.007 0.000 0.972 236 S CB -0.191 63.030 63.200 0.034 0.000 0.814 236 S HN 0.778 nan 8.310 nan 0.000 0.477 237 A N 3.475 126.298 122.820 0.006 0.000 1.841 237 A HA 0.133 4.540 4.320 0.145 0.000 0.214 237 A C 0.407 177.895 177.584 -0.160 0.000 1.195 237 A CA 1.296 53.361 52.037 0.046 0.000 0.611 237 A CB -1.697 17.450 19.000 0.244 0.000 0.835 237 A HN 0.596 nan 8.150 nan 0.000 0.443 238 P HA -0.158 nan 4.420 nan 0.000 0.218 238 P C 1.741 178.725 177.300 -0.528 0.000 1.148 238 P CA 0.862 63.303 63.100 -1.098 0.000 0.822 238 P CB -0.183 30.524 31.700 -1.654 0.000 0.784 239 L N -0.508 120.529 121.223 -0.309 0.000 2.079 239 L HA -0.193 4.235 4.340 0.145 0.000 0.210 239 L C 2.552 179.340 176.870 -0.137 0.000 1.081 239 L CA 1.720 56.447 54.840 -0.188 0.000 0.752 239 L CB -0.829 41.181 42.059 -0.082 0.000 0.896 239 L HN -0.037 nan 8.230 nan 0.000 0.433 240 A N -0.499 122.305 122.820 -0.027 0.000 1.972 240 A HA -0.248 4.160 4.320 0.145 0.000 0.219 240 A C 2.086 179.717 177.584 0.077 0.000 1.169 240 A CA 1.799 53.891 52.037 0.092 0.000 0.635 240 A CB -0.567 18.486 19.000 0.088 0.000 0.810 240 A HN 0.429 nan 8.150 nan 0.000 0.446 241 L N -1.327 119.897 121.223 0.002 0.000 2.131 241 L HA 0.060 4.487 4.340 0.145 0.000 0.206 241 L C 1.975 178.837 176.870 -0.014 0.000 1.087 241 L CA 1.327 56.187 54.840 0.034 0.000 0.767 241 L CB -0.477 41.599 42.059 0.028 0.000 0.917 241 L HN 0.209 nan 8.230 nan 0.000 0.441 242 L N -0.475 120.675 121.223 -0.122 0.000 2.141 242 L HA -0.177 4.250 4.340 0.145 0.000 0.209 242 L C 2.414 179.283 176.870 -0.002 0.000 1.094 242 L CA 1.741 56.488 54.840 -0.156 0.000 0.763 242 L CB -1.210 40.692 42.059 -0.262 0.000 0.908 242 L HN 0.436 nan 8.230 nan 0.000 0.437 243 H N -1.165 117.963 119.070 0.096 0.000 2.489 243 H HA -0.095 4.553 4.556 0.153 0.000 0.293 243 H C 1.792 177.160 175.328 0.067 0.000 1.066 243 H CA 0.986 57.089 56.048 0.092 0.000 1.305 243 H CB 0.343 30.081 29.762 -0.039 0.000 1.386 243 H HN 0.296 nan 8.280 nan 0.000 0.551 244 K N -0.316 120.188 120.400 0.174 0.000 2.284 244 K HA 0.073 4.480 4.320 0.145 0.000 0.198 244 K C 1.533 178.216 176.600 0.138 0.000 1.048 244 K CA 0.465 56.835 56.287 0.139 0.000 0.987 244 K CB 0.620 33.189 32.500 0.115 0.000 0.800 244 K HN 0.267 nan 8.250 nan 0.000 0.486 245 I N 0.876 121.510 120.570 0.107 0.000 2.494 245 I HA -0.094 4.163 4.170 0.145 0.000 0.250 245 I C 0.758 176.908 176.117 0.054 0.000 1.112 245 I CA 0.657 62.010 61.300 0.090 0.000 1.438 245 I CB 0.251 38.270 38.000 0.031 0.000 1.111 245 I HN -0.019 nan 8.210 nan 0.000 0.431 246 L N 2.189 123.400 121.223 -0.021 0.000 2.536 246 L HA 0.264 4.691 4.340 0.145 0.000 0.242 246 L C -0.546 176.531 176.870 0.345 0.000 1.280 246 L CA -0.265 54.454 54.840 -0.203 0.000 1.221 246 L CB -0.103 41.638 42.059 -0.530 0.000 1.449 246 L HN -0.084 nan 8.230 nan 0.000 0.405 247 V N 0.793 120.961 119.914 0.423 0.000 2.472 247 V HA 0.087 4.295 4.120 0.145 0.000 0.290 247 V C 1.248 177.652 176.094 0.516 0.000 1.037 247 V CA -0.259 62.271 62.300 0.385 0.000 0.908 247 V CB 2.208 34.172 31.823 0.235 0.000 0.985 247 V HN 0.604 nan 8.190 nan 0.000 0.454 248 E N 3.813 124.252 120.200 0.399 0.000 2.158 248 E HA -0.112 4.325 4.350 0.145 0.000 0.191 248 E C 0.887 177.580 176.600 0.155 0.000 0.982 248 E CA 0.321 56.909 56.400 0.313 0.000 0.823 248 E CB 0.173 30.025 29.700 0.254 0.000 0.766 248 E HN 0.711 nan 8.360 nan 0.000 0.468 249 N N 1.137 119.918 118.700 0.134 0.000 2.408 249 N HA 0.036 4.864 4.740 0.145 0.000 0.257 249 N C -1.965 173.609 175.510 0.108 0.000 1.064 249 N CA -1.997 51.106 53.050 0.090 0.000 0.952 249 N CB 1.426 39.953 38.487 0.067 0.000 1.093 249 N HN -0.117 nan 8.380 nan 0.000 0.490 250 P HA -0.088 nan 4.420 nan 0.000 0.219 250 P C 0.676 178.033 177.300 0.095 0.000 1.146 250 P CA 1.058 64.221 63.100 0.106 0.000 0.808 250 P CB 0.283 32.041 31.700 0.097 0.000 0.779 251 S N -0.588 115.159 115.700 0.078 0.000 2.436 251 S HA 0.068 4.625 4.470 0.145 0.000 0.228 251 S C 1.940 176.571 174.600 0.052 0.000 1.014 251 S CA 0.982 59.213 58.200 0.051 0.000 0.950 251 S CB -0.471 62.760 63.200 0.050 0.000 0.784 251 S HN 0.202 nan 8.310 nan 0.000 0.504 252 A N 0.892 123.753 122.820 0.068 0.000 2.220 252 A HA 0.260 4.667 4.320 0.145 0.000 0.211 252 A C 1.021 178.657 177.584 0.086 0.000 1.176 252 A CA -0.220 51.856 52.037 0.065 0.000 0.834 252 A CB -0.072 18.963 19.000 0.058 0.000 0.868 252 A HN 0.309 nan 8.150 nan 0.000 0.488 253 R N 0.640 121.209 120.500 0.115 0.000 2.522 253 R HA 0.237 4.664 4.340 0.145 0.000 0.284 253 R C 0.066 176.438 176.300 0.120 0.000 1.032 253 R CA -0.152 56.038 56.100 0.150 0.000 1.049 253 R CB 0.067 30.486 30.300 0.198 0.000 0.956 253 R HN 0.480 nan 8.270 nan 0.000 0.422 254 I N 3.277 123.918 120.570 0.120 0.000 3.003 254 I HA -0.111 4.146 4.170 0.145 0.000 0.294 254 I C 0.477 176.654 176.117 0.101 0.000 1.237 254 I CA 0.909 62.269 61.300 0.101 0.000 1.417 254 I CB 0.683 38.747 38.000 0.106 0.000 1.340 254 I HN 0.820 nan 8.210 nan 0.000 0.594 255 T N 3.767 118.368 114.554 0.078 0.000 2.938 255 T HA 0.429 4.866 4.350 0.145 0.000 0.285 255 T C 1.201 175.939 174.700 0.062 0.000 1.028 255 T CA -0.743 61.403 62.100 0.077 0.000 1.005 255 T CB 1.334 70.237 68.868 0.059 0.000 1.157 255 T HN 0.511 nan 8.240 nan 0.000 0.550 256 I N 0.918 121.524 120.570 0.059 0.000 2.133 256 I HA 0.001 4.258 4.170 0.145 0.000 0.238 256 I C -0.730 175.377 176.117 -0.017 0.000 1.074 256 I CA 0.690 61.999 61.300 0.014 0.000 1.342 256 I CB -1.308 36.692 38.000 0.000 0.000 1.053 256 I HN 0.490 nan 8.210 nan 0.000 0.404 257 P HA -0.185 nan 4.420 nan 0.000 0.218 257 P C 0.787 178.074 177.300 -0.021 0.000 1.146 257 P CA 1.580 64.675 63.100 -0.008 0.000 0.820 257 P CB -0.073 31.637 31.700 0.017 0.000 0.778 258 D N -1.536 118.862 120.400 -0.004 0.000 2.249 258 D HA 0.024 4.751 4.640 0.145 0.000 0.205 258 D C 1.918 178.214 176.300 -0.007 0.000 0.962 258 D CA 0.464 54.468 54.000 0.007 0.000 0.860 258 D CB -0.536 40.283 40.800 0.032 0.000 0.955 258 D HN 0.170 nan 8.370 nan 0.000 0.505 259 I N 0.732 121.284 120.570 -0.029 0.000 2.264 259 I HA -0.251 4.007 4.170 0.145 0.000 0.248 259 I C 2.000 177.902 176.117 -0.357 0.000 1.111 259 I CA 1.149 62.404 61.300 -0.075 0.000 1.382 259 I CB -0.061 37.935 38.000 -0.007 0.000 1.060 259 I HN -0.103 nan 8.210 nan 0.000 0.418 260 K N 0.522 120.688 120.400 -0.390 0.000 2.439 260 K HA -0.078 4.329 4.320 0.145 0.000 0.197 260 K C 1.582 178.130 176.600 -0.086 0.000 1.041 260 K CA 0.746 56.760 56.287 -0.455 0.000 0.970 260 K CB 0.111 32.489 32.500 -0.204 0.000 0.773 260 K HN 0.283 nan 8.250 nan 0.000 0.479 261 K N 0.572 120.957 120.400 -0.025 0.000 2.353 261 K HA 0.003 4.410 4.320 0.145 0.000 0.195 261 K C -0.153 176.511 176.600 0.107 0.000 1.031 261 K CA -0.111 56.209 56.287 0.055 0.000 1.079 261 K CB 0.349 32.873 32.500 0.041 0.000 0.857 261 K HN 0.137 nan 8.250 nan 0.000 0.535 262 D N 1.158 121.635 120.400 0.130 0.000 2.449 262 D HA -0.086 4.641 4.640 0.145 0.000 0.236 262 D C 1.262 177.709 176.300 0.244 0.000 1.149 262 D CA 0.125 54.243 54.000 0.196 0.000 0.878 262 D CB 0.925 41.869 40.800 0.240 0.000 1.198 262 D HN -0.040 nan 8.370 nan 0.000 0.446 263 R N 2.830 123.457 120.500 0.211 0.000 2.091 263 R HA -0.174 4.253 4.340 0.145 0.000 0.238 263 R C 1.719 178.159 176.300 0.234 0.000 1.136 263 R CA 1.496 57.710 56.100 0.191 0.000 0.959 263 R CB -0.395 29.996 30.300 0.152 0.000 0.856 263 R HN 0.815 nan 8.270 nan 0.000 0.437 264 W N 0.243 121.613 121.300 0.116 0.000 2.418 264 W HA -0.180 4.563 4.660 0.139 0.000 0.292 264 W C 1.779 178.376 176.519 0.130 0.000 1.213 264 W CA 1.129 58.526 57.345 0.087 0.000 1.283 264 W CB -0.536 28.951 29.460 0.046 0.000 1.119 264 W HN 0.156 nan 8.180 nan 0.000 0.542 265 Y N 1.458 121.834 120.300 0.126 0.000 2.256 265 Y HA -0.239 4.391 4.550 0.132 0.000 0.288 265 Y C 1.804 177.710 175.900 0.011 0.000 1.155 265 Y CA 2.281 60.409 58.100 0.046 0.000 1.203 265 Y CB -0.447 38.177 38.460 0.274 0.000 0.980 265 Y HN -0.070 nan 8.280 nan 0.000 0.530 266 N N 0.223 118.981 118.700 0.097 0.000 2.236 266 N HA 0.012 4.839 4.740 0.145 0.000 0.196 266 N C -0.268 175.209 175.510 -0.056 0.000 1.114 266 N CA 0.094 53.165 53.050 0.035 0.000 0.859 266 N CB 0.199 38.757 38.487 0.118 0.000 0.982 266 N HN 0.212 nan 8.380 nan 0.000 0.493 267 K N 2.453 122.773 120.400 -0.134 0.000 2.379 267 K HA 0.164 4.571 4.320 0.145 0.000 0.284 267 K C -2.537 173.969 176.600 -0.158 0.000 1.044 267 K CA -1.389 54.823 56.287 -0.126 0.000 0.974 267 K CB 0.711 33.125 32.500 -0.143 0.000 0.962 267 K HN -0.139 nan 8.250 nan 0.000 0.474 268 P HA 0.064 nan 4.420 nan 0.000 0.276 268 P C -0.421 176.830 177.300 -0.080 0.000 1.235 268 P CA 0.030 63.081 63.100 -0.083 0.000 0.772 268 P CB 0.743 32.414 31.700 -0.049 0.000 0.871 269 L N 1.356 122.523 121.223 -0.093 0.000 2.966 269 L HA 0.288 4.716 4.340 0.145 0.000 0.262 269 L C 0.759 177.589 176.870 -0.065 0.000 1.068 269 L CA 0.154 54.948 54.840 -0.077 0.000 1.004 269 L CB 0.314 42.309 42.059 -0.106 0.000 1.629 269 L HN 0.229 nan 8.230 nan 0.000 0.542 270 K N 1.712 122.066 120.400 -0.077 0.000 2.450 270 K HA 0.323 4.730 4.320 0.145 0.000 0.257 270 K C -0.577 175.987 176.600 -0.060 0.000 0.953 270 K CA -0.642 55.601 56.287 -0.073 0.000 0.844 270 K CB 1.427 33.867 32.500 -0.101 0.000 1.103 270 K HN -0.206 nan 8.250 nan 0.000 0.429 271 K N 1.293 121.663 120.400 -0.050 0.000 2.397 271 K HA 0.052 4.459 4.320 0.145 0.000 0.265 271 K C 0.664 177.238 176.600 -0.043 0.000 0.982 271 K CA -0.020 56.242 56.287 -0.041 0.000 0.931 271 K CB 0.566 33.047 32.500 -0.033 0.000 0.943 271 K HN 0.808 nan 8.250 nan 0.000 0.501 272 G N 0.000 108.779 108.800 -0.034 0.000 5.446 272 G HA2 0.000 4.047 3.960 0.145 0.000 0.244 272 G HA3 0.000 4.047 3.960 0.145 0.000 0.244 272 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925