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 3lc2_1_P DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 A N 1.544 124.348 122.820 -0.026 0.000 2.303 2 A HA 0.675 4.998 4.320 0.005 0.000 0.317 2 A C 0.059 177.620 177.584 -0.038 0.000 1.149 2 A CA -0.419 51.598 52.037 -0.033 0.000 0.822 2 A CB 0.821 19.800 19.000 -0.035 0.000 1.131 2 A HN 0.079 nan 8.150 nan 0.000 0.493 3 V N 2.790 122.676 119.914 -0.046 0.000 2.572 3 V HA 0.055 4.178 4.120 0.005 0.000 0.291 3 V C 0.542 176.598 176.094 -0.064 0.000 1.039 3 V CA 0.239 62.506 62.300 -0.054 0.000 1.055 3 V CB 0.550 32.339 31.823 -0.057 0.000 0.969 3 V HN 0.787 nan 8.190 nan 0.000 0.482 4 K N 4.239 124.597 120.400 -0.070 0.000 2.267 4 K HA 0.449 4.772 4.320 0.005 0.000 0.282 4 K C -0.831 175.694 176.600 -0.126 0.000 1.078 4 K CA -0.321 55.915 56.287 -0.084 0.000 0.903 4 K CB 1.344 33.800 32.500 -0.073 0.000 1.111 4 K HN 0.471 nan 8.250 nan 0.000 0.475 5 V N 2.427 122.266 119.914 -0.125 0.000 2.472 5 V HA 0.475 4.598 4.120 0.005 0.000 0.290 5 V C -0.094 175.883 176.094 -0.194 0.000 1.037 5 V CA -0.840 61.365 62.300 -0.157 0.000 0.908 5 V CB 1.507 33.265 31.823 -0.108 0.000 0.985 5 V HN 0.819 nan 8.190 nan 0.000 0.454 6 A N 5.881 128.501 122.820 -0.332 0.000 2.331 6 A HA 0.847 5.169 4.320 0.005 0.000 0.320 6 A C -0.724 176.712 177.584 -0.247 0.000 1.138 6 A CA -0.548 51.237 52.037 -0.420 0.000 0.790 6 A CB 0.701 19.032 19.000 -1.115 0.000 1.206 6 A HN 0.770 nan 8.150 nan 0.000 0.470 7 I N 2.291 122.842 120.570 -0.031 0.000 2.336 7 I HA 0.203 4.376 4.170 0.005 0.000 0.292 7 I C -0.198 176.025 176.117 0.177 0.000 0.991 7 I CA -0.525 60.836 61.300 0.101 0.000 1.227 7 I CB 1.580 39.744 38.000 0.274 0.000 1.366 7 I HN 0.646 nan 8.210 nan 0.000 0.466 8 N N 4.902 123.704 118.700 0.170 0.000 2.485 8 N HA 0.548 5.291 4.740 0.005 0.000 0.243 8 N C -0.322 175.356 175.510 0.279 0.000 0.987 8 N CA 0.139 53.350 53.050 0.267 0.000 0.940 8 N CB 1.155 39.811 38.487 0.282 0.000 1.122 8 N HN 0.833 nan 8.380 nan 0.000 0.509 9 G N 2.886 111.868 108.800 0.304 0.000 3.055 9 G HA2 -0.198 3.765 3.960 0.005 0.000 0.654 9 G HA3 -0.198 3.765 3.960 0.005 0.000 0.654 9 G C -0.620 174.492 174.900 0.353 0.000 1.134 9 G CA -0.811 44.470 45.100 0.303 0.000 1.049 9 G HN 0.466 nan 8.290 nan 0.000 0.458 10 F N 3.545 123.574 119.950 0.132 0.000 2.954 10 F HA 0.470 5.000 4.527 0.005 0.000 0.300 10 F C 1.413 177.264 175.800 0.085 0.000 1.206 10 F CA -0.128 57.931 58.000 0.098 0.000 1.345 10 F CB -0.128 38.919 39.000 0.079 0.000 1.206 10 F HN 0.631 nan 8.300 nan 0.000 0.537 11 G N 0.733 109.592 108.800 0.100 0.000 2.485 11 G HA2 0.073 4.035 3.960 0.005 0.000 0.260 11 G HA3 0.073 4.035 3.960 0.005 0.000 0.260 11 G C 1.264 176.142 174.900 -0.038 0.000 1.459 11 G CA -0.350 44.781 45.100 0.052 0.000 1.060 11 G HN 0.148 nan 8.290 nan 0.000 0.546 12 R N -0.927 119.583 120.500 0.017 0.000 2.073 12 R HA -0.050 4.293 4.340 0.005 0.000 0.234 12 R C 2.514 178.814 176.300 -0.000 0.000 1.134 12 R CA 0.779 56.877 56.100 -0.002 0.000 0.952 12 R CB -0.848 29.477 30.300 0.042 0.000 0.850 12 R HN 0.401 nan 8.270 nan 0.000 0.433 13 I N 0.242 120.850 120.570 0.063 0.000 2.179 13 I HA -0.128 4.044 4.170 0.005 0.000 0.242 13 I C 2.492 178.634 176.117 0.040 0.000 1.088 13 I CA 1.560 62.910 61.300 0.082 0.000 1.357 13 I CB -1.880 36.217 38.000 0.161 0.000 1.051 13 I HN 0.218 nan 8.210 nan 0.000 0.409 14 G N 0.986 109.815 108.800 0.048 0.000 2.476 14 G HA2 -0.268 3.695 3.960 0.005 0.000 0.218 14 G HA3 -0.268 3.695 3.960 0.005 0.000 0.218 14 G C 1.902 176.754 174.900 -0.081 0.000 1.164 14 G CA 0.542 45.689 45.100 0.078 0.000 0.768 14 G HN 0.328 nan 8.290 nan 0.000 0.560 15 R N -0.352 119.884 120.500 -0.440 0.000 2.092 15 R HA 0.150 4.493 4.340 0.005 0.000 0.231 15 R C 2.626 178.833 176.300 -0.155 0.000 1.119 15 R CA 0.631 56.333 56.100 -0.664 0.000 0.970 15 R CB -0.380 29.473 30.300 -0.744 0.000 0.864 15 R HN 0.342 nan 8.270 nan 0.000 0.440 16 L N -0.033 121.146 121.223 -0.072 0.000 2.156 16 L HA -0.042 4.301 4.340 0.005 0.000 0.208 16 L C 2.544 179.444 176.870 0.049 0.000 1.095 16 L CA 0.781 55.628 54.840 0.012 0.000 0.770 16 L CB -0.458 41.608 42.059 0.012 0.000 0.914 16 L HN 0.209 nan 8.230 nan 0.000 0.439 17 A N -0.245 122.608 122.820 0.054 0.000 1.969 17 A HA -0.232 4.091 4.320 0.005 0.000 0.218 17 A C 2.127 179.770 177.584 0.099 0.000 1.169 17 A CA 1.040 53.107 52.037 0.050 0.000 0.635 17 A CB -0.635 18.392 19.000 0.044 0.000 0.810 17 A HN 0.381 nan 8.150 nan 0.000 0.445 18 F N 0.598 120.578 119.950 0.049 0.000 2.102 18 F HA -0.155 4.375 4.527 0.004 0.000 0.298 18 F C 2.456 178.317 175.800 0.103 0.000 1.105 18 F CA 1.840 59.905 58.000 0.108 0.000 1.239 18 F CB -0.132 38.998 39.000 0.216 0.000 0.991 18 F HN 0.095 nan 8.300 nan 0.000 0.474 19 R N -0.304 120.388 120.500 0.321 0.000 2.083 19 R HA -0.209 4.134 4.340 0.005 0.000 0.237 19 R C 2.333 178.695 176.300 0.103 0.000 1.137 19 R CA 1.690 57.974 56.100 0.306 0.000 0.951 19 R CB -0.449 30.010 30.300 0.264 0.000 0.851 19 R HN 0.151 nan 8.270 nan 0.000 0.434 20 R N 1.369 121.889 120.500 0.034 0.000 2.066 20 R HA -0.033 4.310 4.340 0.005 0.000 0.232 20 R C 1.960 178.218 176.300 -0.070 0.000 1.131 20 R CA 1.397 57.481 56.100 -0.027 0.000 0.955 20 R CB -0.579 29.698 30.300 -0.038 0.000 0.851 20 R HN 0.187 nan 8.270 nan 0.000 0.432 21 I N 1.076 121.584 120.570 -0.102 0.000 2.530 21 I HA -0.292 3.881 4.170 0.005 0.000 0.257 21 I C 1.716 177.734 176.117 -0.165 0.000 1.179 21 I CA 0.888 62.097 61.300 -0.151 0.000 1.440 21 I CB -0.267 37.619 38.000 -0.190 0.000 1.087 21 I HN 0.260 nan 8.210 nan 0.000 0.440 22 Q N 0.665 120.375 119.800 -0.150 0.000 2.119 22 Q HA -0.190 4.153 4.340 0.005 0.000 0.201 22 Q C 1.795 177.751 176.000 -0.073 0.000 0.972 22 Q CA 1.427 57.173 55.803 -0.095 0.000 0.847 22 Q CB -0.263 28.480 28.738 0.008 0.000 0.903 22 Q HN 0.595 nan 8.270 nan 0.000 0.433 23 E N -0.253 119.903 120.200 -0.073 0.000 2.481 23 E HA 0.052 4.405 4.350 0.005 0.000 0.195 23 E C -0.251 176.306 176.600 -0.073 0.000 1.047 23 E CA -0.089 56.268 56.400 -0.071 0.000 0.867 23 E CB 0.671 30.328 29.700 -0.072 0.000 0.858 23 E HN -0.049 nan 8.360 nan 0.000 0.513 24 V N 1.940 121.805 119.914 -0.081 0.000 2.398 24 V HA 0.121 4.244 4.120 0.005 0.000 0.286 24 V C 0.219 176.270 176.094 -0.072 0.000 1.026 24 V CA -0.729 61.523 62.300 -0.079 0.000 0.868 24 V CB 1.626 33.393 31.823 -0.093 0.000 0.982 24 V HN 0.088 nan 8.190 nan 0.000 0.443 25 E N 2.654 122.819 120.200 -0.059 0.000 2.349 25 E HA 0.434 4.787 4.350 0.005 0.000 0.265 25 E C 1.109 177.679 176.600 -0.050 0.000 1.064 25 E CA 0.769 57.139 56.400 -0.050 0.000 0.886 25 E CB 1.403 31.080 29.700 -0.039 0.000 1.036 25 E HN 0.999 nan 8.360 nan 0.000 0.413 26 G N 2.749 111.521 108.800 -0.047 0.000 2.176 26 G HA2 -0.234 3.729 3.960 0.005 0.000 0.253 26 G HA3 -0.234 3.729 3.960 0.005 0.000 0.253 26 G C -0.082 174.785 174.900 -0.054 0.000 0.979 26 G CA 0.304 45.377 45.100 -0.044 0.000 0.641 26 G HN 0.388 nan 8.290 nan 0.000 0.530 27 L N 0.746 121.930 121.223 -0.066 0.000 2.406 27 L HA 0.587 4.930 4.340 0.005 0.000 0.272 27 L C -0.639 176.177 176.870 -0.090 0.000 0.980 27 L CA -0.851 53.942 54.840 -0.079 0.000 0.831 27 L CB 1.853 43.858 42.059 -0.090 0.000 1.253 27 L HN 0.008 nan 8.230 nan 0.000 0.406 28 E N 2.989 123.138 120.200 -0.084 0.000 2.199 28 E HA 0.377 4.730 4.350 0.005 0.000 0.269 28 E C -1.015 175.534 176.600 -0.086 0.000 0.899 28 E CA -0.747 55.603 56.400 -0.085 0.000 0.772 28 E CB 3.347 33.017 29.700 -0.050 0.000 1.155 28 E HN 0.166 nan 8.360 nan 0.000 0.408 29 V N 3.455 123.307 119.914 -0.103 0.000 2.408 29 V HA 0.022 4.145 4.120 0.005 0.000 0.267 29 V C 1.279 177.409 176.094 0.060 0.000 1.047 29 V CA -0.070 62.226 62.300 -0.007 0.000 0.937 29 V CB 0.842 32.716 31.823 0.084 0.000 0.999 29 V HN 0.638 nan 8.190 nan 0.000 0.472 30 V N 2.211 122.137 119.914 0.020 0.000 3.523 30 V HA 0.668 4.791 4.120 0.005 0.000 0.255 30 V C 0.709 176.831 176.094 0.048 0.000 1.226 30 V CA 0.738 63.055 62.300 0.029 0.000 1.092 30 V CB 0.276 32.103 31.823 0.007 0.000 0.817 30 V HN 0.781 nan 8.190 nan 0.000 0.458 31 A N -0.198 122.648 122.820 0.044 0.000 2.435 31 A HA 0.856 5.179 4.320 0.005 0.000 0.304 31 A C -1.127 176.519 177.584 0.103 0.000 1.064 31 A CA -0.526 51.594 52.037 0.138 0.000 0.727 31 A CB 2.391 21.569 19.000 0.297 0.000 1.284 31 A HN 0.451 nan 8.150 nan 0.000 0.415 32 V N 2.019 121.995 119.914 0.103 0.000 2.623 32 V HA 0.432 4.555 4.120 0.005 0.000 0.304 32 V C -0.848 175.358 176.094 0.187 0.000 1.054 32 V CA -0.655 61.661 62.300 0.026 0.000 0.882 32 V CB 1.957 33.572 31.823 -0.347 0.000 1.002 32 V HN 0.916 nan 8.190 nan 0.000 0.424 33 N N 3.459 122.338 118.700 0.299 0.000 2.443 33 N HA 0.539 5.282 4.740 0.005 0.000 0.269 33 N C -1.520 174.127 175.510 0.229 0.000 0.985 33 N CA -0.253 52.985 53.050 0.314 0.000 0.921 33 N CB 1.349 40.067 38.487 0.386 0.000 1.195 33 N HN 0.787 nan 8.380 nan 0.000 0.492 34 D N 2.855 123.358 120.400 0.172 0.000 2.655 34 D HA 0.227 4.870 4.640 0.005 0.000 0.229 34 D C 0.300 176.665 176.300 0.108 0.000 1.229 34 D CA -0.375 53.721 54.000 0.160 0.000 0.807 34 D CB 1.679 42.600 40.800 0.202 0.000 1.514 34 D HN 0.402 nan 8.370 nan 0.000 0.444 35 L N 0.879 122.150 121.223 0.081 0.000 2.492 35 L HA 0.074 4.416 4.340 0.005 0.000 0.223 35 L C 1.694 178.592 176.870 0.046 0.000 1.132 35 L CA 0.551 55.418 54.840 0.046 0.000 0.850 35 L CB -0.114 41.950 42.059 0.009 0.000 0.966 35 L HN 0.353 nan 8.230 nan 0.000 0.454 36 T N -0.580 114.015 114.554 0.067 0.000 2.788 36 T HA 0.050 4.403 4.350 0.005 0.000 0.287 36 T C -0.015 174.724 174.700 0.064 0.000 1.007 36 T CA -0.827 61.313 62.100 0.066 0.000 1.005 36 T CB 0.725 69.643 68.868 0.083 0.000 1.012 36 T HN 0.273 nan 8.240 nan 0.000 0.530 37 D N 1.490 121.922 120.400 0.054 0.000 2.354 37 D HA 0.107 4.750 4.640 0.005 0.000 0.247 37 D C 0.248 176.593 176.300 0.074 0.000 1.138 37 D CA -0.496 53.532 54.000 0.047 0.000 0.958 37 D CB 0.938 41.755 40.800 0.030 0.000 1.144 37 D HN 0.489 nan 8.370 nan 0.000 0.458 38 D N 0.971 121.416 120.400 0.076 0.000 2.144 38 D HA -0.146 4.496 4.640 0.005 0.000 0.200 38 D C 1.284 177.660 176.300 0.127 0.000 0.978 38 D CA 1.034 55.123 54.000 0.149 0.000 0.833 38 D CB -0.249 40.631 40.800 0.134 0.000 0.961 38 D HN 0.558 nan 8.370 nan 0.000 0.470 39 D N -0.385 120.062 120.400 0.079 0.000 2.104 39 D HA -0.177 4.465 4.640 0.005 0.000 0.194 39 D C 1.926 178.268 176.300 0.070 0.000 0.994 39 D CA 0.953 54.989 54.000 0.060 0.000 0.830 39 D CB -0.003 40.816 40.800 0.031 0.000 0.959 39 D HN -0.033 nan 8.370 nan 0.000 0.452 40 M N -0.247 119.393 119.600 0.066 0.000 2.086 40 M HA -0.070 4.413 4.480 0.005 0.000 0.261 40 M C 1.745 178.116 176.300 0.119 0.000 1.067 40 M CA 1.447 56.799 55.300 0.088 0.000 1.116 40 M CB -0.319 32.323 32.600 0.070 0.000 1.348 40 M HN 0.112 nan 8.290 nan 0.000 0.407 41 L N -0.673 120.616 121.223 0.110 0.000 2.046 41 L HA -0.149 4.193 4.340 0.005 0.000 0.208 41 L C 2.546 179.370 176.870 -0.076 0.000 1.077 41 L CA 1.207 56.118 54.840 0.118 0.000 0.747 41 L CB -1.265 40.907 42.059 0.188 0.000 0.896 41 L HN 0.432 nan 8.230 nan 0.000 0.432 42 A N -0.594 122.115 122.820 -0.186 0.000 1.898 42 A HA -0.282 4.041 4.320 0.005 0.000 0.216 42 A C 2.102 179.602 177.584 -0.141 0.000 1.181 42 A CA 1.805 53.637 52.037 -0.343 0.000 0.620 42 A CB -0.837 18.015 19.000 -0.246 0.000 0.819 42 A HN 0.491 nan 8.150 nan 0.000 0.442 43 H N -0.118 118.915 119.070 -0.062 0.000 2.352 43 H HA -0.010 4.549 4.556 0.005 0.000 0.299 43 H C 1.645 177.014 175.328 0.068 0.000 1.097 43 H CA 1.980 58.061 56.048 0.054 0.000 1.311 43 H CB -0.196 29.618 29.762 0.086 0.000 1.377 43 H HN 0.372 nan 8.280 nan 0.000 0.504 44 L N -0.468 120.787 121.223 0.053 0.000 2.313 44 L HA -0.057 4.286 4.340 0.005 0.000 0.214 44 L C 2.150 178.934 176.870 -0.143 0.000 1.119 44 L CA 0.315 55.143 54.840 -0.020 0.000 0.809 44 L CB -0.123 41.951 42.059 0.024 0.000 0.933 44 L HN 0.303 nan 8.230 nan 0.000 0.449 45 L N 0.005 121.094 121.223 -0.222 0.000 2.095 45 L HA -0.131 4.211 4.340 0.005 0.000 0.204 45 L C 2.481 179.162 176.870 -0.316 0.000 1.080 45 L CA 1.667 56.302 54.840 -0.342 0.000 0.759 45 L CB -0.314 41.447 42.059 -0.498 0.000 0.914 45 L HN 0.035 nan 8.230 nan 0.000 0.439 46 K N -1.499 118.686 120.400 -0.358 0.000 2.057 46 K HA -0.127 4.196 4.320 0.005 0.000 0.207 46 K C -0.475 175.778 176.600 -0.578 0.000 1.049 46 K CA 1.193 57.190 56.287 -0.484 0.000 0.931 46 K CB -0.028 32.077 32.500 -0.658 0.000 0.714 46 K HN 0.254 nan 8.250 nan 0.000 0.440 47 Y N -0.079 120.109 120.300 -0.187 0.000 2.376 47 Y HA 0.341 4.894 4.550 0.004 0.000 0.340 47 Y C -0.852 174.983 175.900 -0.108 0.000 0.965 47 Y CA -1.479 56.526 58.100 -0.158 0.000 1.078 47 Y CB 1.853 40.150 38.460 -0.272 0.000 1.193 47 Y HN -0.096 nan 8.280 nan 0.000 0.452 48 D N 1.273 121.728 120.400 0.092 0.000 2.855 48 D HA 0.188 4.831 4.640 0.005 0.000 0.241 48 D C 0.263 176.590 176.300 0.045 0.000 1.277 48 D CA -0.156 53.870 54.000 0.043 0.000 0.918 48 D CB 2.238 43.048 40.800 0.017 0.000 1.462 48 D HN 0.618 nan 8.370 nan 0.000 0.559 49 T N 2.869 117.445 114.554 0.037 0.000 2.652 49 T HA -0.132 4.221 4.350 0.005 0.000 0.267 49 T C 1.854 176.563 174.700 0.014 0.000 1.039 49 T CA 1.196 63.314 62.100 0.031 0.000 1.153 49 T CB 0.108 68.996 68.868 0.034 0.000 0.863 49 T HN 0.448 nan 8.240 nan 0.000 0.428 50 M N 0.564 120.164 119.600 0.000 0.000 2.466 50 M HA 0.170 4.653 4.480 0.005 0.000 0.265 50 M C 1.858 178.149 176.300 -0.015 0.000 1.122 50 M CA 0.993 56.282 55.300 -0.017 0.000 1.157 50 M CB -0.619 31.957 32.600 -0.040 0.000 1.352 50 M HN 0.182 nan 8.290 nan 0.000 0.464 51 Q N 0.480 120.277 119.800 -0.006 0.000 2.319 51 Q HA 0.374 4.717 4.340 0.005 0.000 0.202 51 Q C 0.737 176.738 176.000 0.002 0.000 0.896 51 Q CA 0.489 56.290 55.803 -0.004 0.000 0.942 51 Q CB 0.707 29.445 28.738 0.001 0.000 1.083 51 Q HN 0.559 nan 8.270 nan 0.000 0.510 52 G N 1.816 110.623 108.800 0.011 0.000 2.712 52 G HA2 -0.232 3.731 3.960 0.005 0.000 0.683 52 G HA3 -0.232 3.731 3.960 0.005 0.000 0.683 52 G C -0.934 173.979 174.900 0.023 0.000 1.320 52 G CA -0.913 44.195 45.100 0.014 0.000 0.847 52 G HN 0.227 nan 8.290 nan 0.000 0.553 53 R N -0.757 119.754 120.500 0.019 0.000 2.623 53 R HA 0.314 4.657 4.340 0.005 0.000 0.271 53 R C 0.603 176.886 176.300 -0.028 0.000 1.043 53 R CA -0.125 55.965 56.100 -0.016 0.000 1.083 53 R CB 0.304 30.594 30.300 -0.016 0.000 0.974 53 R HN 0.527 nan 8.270 nan 0.000 0.436 54 F N 2.381 122.227 119.950 -0.172 0.000 2.543 54 F HA -0.065 4.464 4.527 0.005 0.000 0.375 54 F C 1.689 177.429 175.800 -0.101 0.000 1.075 54 F CA 0.469 58.395 58.000 -0.122 0.000 1.225 54 F CB 0.927 39.845 39.000 -0.137 0.000 1.099 54 F HN 0.668 nan 8.300 nan 0.000 0.561 55 T N 2.528 116.570 114.554 -0.854 0.000 2.857 55 T HA 0.143 4.496 4.350 0.005 0.000 0.266 55 T C 1.361 175.777 174.700 -0.473 0.000 1.048 55 T CA 0.736 62.520 62.100 -0.526 0.000 1.139 55 T CB -0.861 67.759 68.868 -0.413 0.000 0.874 55 T HN 0.662 nan 8.240 nan 0.000 0.455 56 G N 0.325 108.651 108.800 -0.790 0.000 2.529 56 G HA2 0.402 4.365 3.960 0.005 0.000 0.234 56 G HA3 0.402 4.365 3.960 0.005 0.000 0.234 56 G C -0.608 174.388 174.900 0.160 0.000 1.527 56 G CA -0.529 44.485 45.100 -0.142 0.000 1.062 56 G HN 0.535 nan 8.290 nan 0.000 0.558 57 E N -1.441 118.926 120.200 0.278 0.000 2.248 57 E HA 0.513 4.866 4.350 0.005 0.000 0.267 57 E C -1.632 175.061 176.600 0.155 0.000 0.877 57 E CA -0.537 55.968 56.400 0.175 0.000 0.759 57 E CB 2.367 32.124 29.700 0.096 0.000 1.182 57 E HN 0.124 nan 8.360 nan 0.000 0.418 58 V N 3.691 123.634 119.914 0.048 0.000 2.577 58 V HA 0.380 4.502 4.120 0.005 0.000 0.303 58 V C -0.963 175.113 176.094 -0.031 0.000 1.042 58 V CA -0.774 61.490 62.300 -0.061 0.000 0.872 58 V CB 1.608 33.285 31.823 -0.243 0.000 0.998 58 V HN 0.734 nan 8.190 nan 0.000 0.423 59 E N 3.472 123.677 120.200 0.008 0.000 2.308 59 E HA 0.685 5.038 4.350 0.005 0.000 0.275 59 E C -1.468 175.184 176.600 0.086 0.000 0.890 59 E CA -1.028 55.394 56.400 0.038 0.000 0.754 59 E CB 2.293 32.020 29.700 0.045 0.000 1.207 59 E HN 0.266 nan 8.360 nan 0.000 0.426 60 V N 2.837 122.803 119.914 0.086 0.000 2.479 60 V HA 0.225 4.348 4.120 0.005 0.000 0.281 60 V C 0.692 176.829 176.094 0.071 0.000 1.031 60 V CA -0.258 62.116 62.300 0.124 0.000 1.038 60 V CB 0.132 32.015 31.823 0.099 0.000 0.981 60 V HN 0.622 nan 8.190 nan 0.000 0.478 61 V N 1.593 121.539 119.914 0.053 0.000 3.240 61 V HA 0.621 4.744 4.120 0.005 0.000 0.306 61 V C 0.955 177.029 176.094 -0.033 0.000 1.227 61 V CA -0.395 61.909 62.300 0.007 0.000 1.047 61 V CB 1.395 33.219 31.823 0.002 0.000 1.203 61 V HN 0.582 nan 8.190 nan 0.000 0.471 62 D N 1.663 122.037 120.400 -0.043 0.000 2.251 62 D HA -0.068 4.575 4.640 0.005 0.000 0.215 62 D C 1.828 178.061 176.300 -0.113 0.000 1.047 62 D CA 2.672 56.635 54.000 -0.062 0.000 0.920 62 D CB -0.855 39.916 40.800 -0.049 0.000 1.186 62 D HN 0.942 nan 8.370 nan 0.000 0.482 63 G N -1.930 106.786 108.800 -0.139 0.000 2.916 63 G HA2 0.358 4.321 3.960 0.005 0.000 0.205 63 G HA3 0.358 4.321 3.960 0.005 0.000 0.205 63 G C 0.655 175.343 174.900 -0.354 0.000 1.163 63 G CA 0.928 45.897 45.100 -0.219 0.000 0.821 63 G HN 0.700 nan 8.290 nan 0.000 0.515 64 G N -0.565 108.028 108.800 -0.344 0.000 2.251 64 G HA2 0.354 4.317 3.960 0.005 0.000 0.058 64 G HA3 0.354 4.317 3.960 0.005 0.000 0.058 64 G C -0.574 174.057 174.900 -0.449 0.000 0.922 64 G CA -0.271 44.467 45.100 -0.603 0.000 1.133 64 G HN 0.717 nan 8.290 nan 0.000 0.410 65 F N -0.897 118.974 119.950 -0.132 0.000 2.664 65 F HA 0.904 5.434 4.527 0.005 0.000 0.317 65 F C -0.268 175.495 175.800 -0.062 0.000 1.108 65 F CA -1.361 56.579 58.000 -0.100 0.000 0.957 65 F CB 1.734 40.656 39.000 -0.129 0.000 1.365 65 F HN 0.380 nan 8.300 nan 0.000 0.475 66 R N 1.357 121.986 120.500 0.215 0.000 2.360 66 R HA 0.668 5.011 4.340 0.005 0.000 0.318 66 R C -1.847 174.544 176.300 0.152 0.000 0.950 66 R CA -0.755 55.432 56.100 0.145 0.000 0.837 66 R CB 2.121 32.474 30.300 0.088 0.000 1.165 66 R HN 0.630 nan 8.270 nan 0.000 0.458 67 V N 4.289 124.316 119.914 0.189 0.000 2.357 67 V HA 0.167 4.290 4.120 0.005 0.000 0.284 67 V C 0.201 176.418 176.094 0.205 0.000 1.018 67 V CA -0.853 61.567 62.300 0.200 0.000 0.841 67 V CB 1.218 33.213 31.823 0.288 0.000 0.991 67 V HN 0.934 nan 8.190 nan 0.000 0.437 68 N N 4.308 123.122 118.700 0.190 0.000 2.688 68 N HA -0.235 4.508 4.740 0.005 0.000 0.258 68 N C 1.220 176.788 175.510 0.097 0.000 1.016 68 N CA 0.608 53.742 53.050 0.139 0.000 0.747 68 N CB -0.706 37.868 38.487 0.146 0.000 0.895 68 N HN 1.356 nan 8.380 nan 0.000 0.543 69 G N -0.897 107.954 108.800 0.085 0.000 2.220 69 G HA2 -0.403 3.560 3.960 0.005 0.000 0.269 69 G HA3 -0.403 3.560 3.960 0.005 0.000 0.269 69 G C 0.185 175.123 174.900 0.063 0.000 0.977 69 G CA 1.023 46.161 45.100 0.063 0.000 0.634 69 G HN 0.501 nan 8.290 nan 0.000 0.539 70 K N 0.610 121.061 120.400 0.085 0.000 2.130 70 K HA 0.486 4.809 4.320 0.005 0.000 0.268 70 K C -0.105 176.551 176.600 0.092 0.000 0.983 70 K CA -0.560 55.775 56.287 0.080 0.000 0.893 70 K CB 1.272 33.821 32.500 0.083 0.000 1.066 70 K HN 0.228 nan 8.250 nan 0.000 0.450 71 E N 1.956 122.190 120.200 0.057 0.000 2.229 71 E HA 0.175 4.528 4.350 0.005 0.000 0.283 71 E C -1.409 175.202 176.600 0.019 0.000 1.030 71 E CA -0.517 55.899 56.400 0.026 0.000 0.836 71 E CB 0.934 30.631 29.700 -0.005 0.000 1.068 71 E HN 0.140 nan 8.360 nan 0.000 0.401 72 V N 6.158 126.052 119.914 -0.034 0.000 2.444 72 V HA 0.294 4.416 4.120 0.005 0.000 0.294 72 V C -0.211 175.654 176.094 -0.382 0.000 1.022 72 V CA -1.072 61.162 62.300 -0.109 0.000 0.850 72 V CB 1.478 33.327 31.823 0.042 0.000 0.992 72 V HN 0.621 nan 8.190 nan 0.000 0.426 73 K N 2.993 123.228 120.400 -0.275 0.000 2.270 73 K HA 0.496 4.819 4.320 0.005 0.000 0.276 73 K C 0.268 176.504 176.600 -0.607 0.000 1.023 73 K CA 0.019 56.055 56.287 -0.418 0.000 0.955 73 K CB 1.559 33.939 32.500 -0.201 0.000 0.975 73 K HN 0.846 nan 8.250 nan 0.000 0.471 74 S N 1.787 116.957 115.700 -0.884 0.000 2.536 74 S HA 0.782 5.255 4.470 0.005 0.000 0.287 74 S C -0.819 173.235 174.600 -0.909 0.000 1.101 74 S CA -0.835 56.926 58.200 -0.732 0.000 0.950 74 S CB 0.762 63.575 63.200 -0.646 0.000 1.056 74 S HN 0.366 nan 8.310 nan 0.000 0.481 75 F N 0.486 120.395 119.950 -0.068 0.000 2.640 75 F HA 0.740 5.269 4.527 0.004 0.000 0.324 75 F C 0.894 176.675 175.800 -0.032 0.000 1.077 75 F CA -1.028 56.941 58.000 -0.052 0.000 0.965 75 F CB 2.365 41.327 39.000 -0.062 0.000 1.351 75 F HN 0.606 nan 8.300 nan 0.000 0.487 76 S N 0.657 116.457 115.700 0.167 0.000 2.474 76 S HA 0.223 4.696 4.470 0.005 0.000 0.224 76 S C -1.101 173.535 174.600 0.061 0.000 1.209 76 S CA -0.233 58.017 58.200 0.084 0.000 1.212 76 S CB -0.485 62.741 63.200 0.043 0.000 1.137 76 S HN 0.546 nan 8.310 nan 0.000 0.446 77 E N 2.554 122.789 120.200 0.058 0.000 2.102 77 E HA 0.447 4.800 4.350 0.005 0.000 0.263 77 E C -1.871 174.726 176.600 -0.005 0.000 0.894 77 E CA -2.181 54.215 56.400 -0.006 0.000 0.746 77 E CB 1.343 30.991 29.700 -0.085 0.000 1.129 77 E HN 0.152 nan 8.360 nan 0.000 0.416 78 P HA 0.033 nan 4.420 nan 0.000 0.236 78 P C -0.375 176.952 177.300 0.046 0.000 1.177 78 P CA 0.332 63.437 63.100 0.009 0.000 0.773 78 P CB 0.381 32.065 31.700 -0.027 0.000 0.878 79 D N 0.030 120.436 120.400 0.010 0.000 2.460 79 D HA 0.381 5.024 4.640 0.005 0.000 0.232 79 D C 1.198 177.463 176.300 -0.059 0.000 1.079 79 D CA -0.736 53.276 54.000 0.021 0.000 0.864 79 D CB 1.258 42.047 40.800 -0.019 0.000 1.048 79 D HN -0.148 nan 8.370 nan 0.000 0.523 80 A N 3.092 125.886 122.820 -0.044 0.000 1.948 80 A HA -0.212 4.110 4.320 0.005 0.000 0.220 80 A C 2.098 179.447 177.584 -0.393 0.000 1.177 80 A CA 2.207 54.029 52.037 -0.358 0.000 0.636 80 A CB -0.686 17.800 19.000 -0.857 0.000 0.815 80 A HN 0.647 nan 8.150 nan 0.000 0.449 81 S N -0.296 115.262 115.700 -0.237 0.000 2.442 81 S HA -0.142 4.331 4.470 0.005 0.000 0.236 81 S C 1.703 176.170 174.600 -0.221 0.000 1.007 81 S CA 1.391 59.474 58.200 -0.194 0.000 0.965 81 S CB -0.316 62.826 63.200 -0.097 0.000 0.773 81 S HN 0.654 nan 8.310 nan 0.000 0.504 82 K N 0.658 120.914 120.400 -0.240 0.000 2.155 82 K HA 0.200 4.523 4.320 0.005 0.000 0.203 82 K C 0.464 176.834 176.600 -0.384 0.000 1.052 82 K CA 0.150 56.291 56.287 -0.243 0.000 0.948 82 K CB -0.458 31.928 32.500 -0.190 0.000 0.728 82 K HN 0.389 nan 8.250 nan 0.000 0.448 83 L N 3.167 124.029 121.223 -0.603 0.000 2.554 83 L HA -0.035 4.307 4.340 0.005 0.000 0.293 83 L C -1.696 174.638 176.870 -0.894 0.000 1.252 83 L CA -0.918 53.306 54.840 -1.027 0.000 0.862 83 L CB -0.010 40.999 42.059 -1.750 0.000 1.113 83 L HN 0.009 nan 8.230 nan 0.000 0.510 84 P HA -0.042 nan 4.420 nan 0.000 0.235 84 P C 0.606 177.908 177.300 0.004 0.000 1.725 84 P CA 0.248 63.134 63.100 -0.358 0.000 0.894 84 P CB -0.209 31.302 31.700 -0.315 0.000 1.704 85 W N 0.517 121.731 121.300 -0.143 0.000 2.381 85 W HA -0.097 4.566 4.660 0.005 0.000 0.301 85 W C 2.361 178.853 176.519 -0.046 0.000 1.205 85 W CA 0.098 57.397 57.345 -0.077 0.000 1.285 85 W CB -0.344 29.093 29.460 -0.039 0.000 1.133 85 W HN 0.094 nan 8.180 nan 0.000 0.521 86 K N 0.756 121.274 120.400 0.196 0.000 1.991 86 K HA -0.223 4.099 4.320 0.005 0.000 0.212 86 K C 1.540 178.189 176.600 0.082 0.000 1.049 86 K CA 2.156 58.505 56.287 0.104 0.000 0.932 86 K CB -0.384 32.148 32.500 0.053 0.000 0.717 86 K HN -0.124 nan 8.250 nan 0.000 0.441 87 D N 0.443 120.882 120.400 0.065 0.000 2.158 87 D HA -0.174 4.468 4.640 0.005 0.000 0.197 87 D C 1.683 178.032 176.300 0.081 0.000 0.995 87 D CA 1.114 55.148 54.000 0.058 0.000 0.846 87 D CB 0.031 40.855 40.800 0.041 0.000 0.941 87 D HN 0.206 nan 8.370 nan 0.000 0.456 88 L N -0.206 121.091 121.223 0.123 0.000 2.509 88 L HA 0.092 4.435 4.340 0.005 0.000 0.222 88 L C 0.137 177.048 176.870 0.068 0.000 1.123 88 L CA 0.133 55.047 54.840 0.123 0.000 0.856 88 L CB 0.035 42.217 42.059 0.204 0.000 0.985 88 L HN 0.010 nan 8.230 nan 0.000 0.456 89 N N 0.861 119.597 118.700 0.061 0.000 2.783 89 N HA -0.144 4.599 4.740 0.005 0.000 0.247 89 N C -0.322 175.177 175.510 -0.018 0.000 1.089 89 N CA 0.266 53.330 53.050 0.023 0.000 0.690 89 N CB -0.998 37.497 38.487 0.014 0.000 0.991 89 N HN 0.081 nan 8.380 nan 0.000 0.552 90 I N 1.199 121.743 120.570 -0.045 0.000 2.618 90 I HA -0.013 4.160 4.170 0.005 0.000 0.284 90 I C 1.727 177.771 176.117 -0.123 0.000 1.146 90 I CA 0.365 61.568 61.300 -0.162 0.000 1.425 90 I CB 0.495 38.259 38.000 -0.393 0.000 1.383 90 I HN 0.107 nan 8.210 nan 0.000 0.562 91 D N 4.822 125.146 120.400 -0.126 0.000 2.216 91 D HA 0.075 4.717 4.640 0.005 0.000 0.208 91 D C 0.160 176.395 176.300 -0.108 0.000 0.960 91 D CA 1.227 55.171 54.000 -0.093 0.000 0.861 91 D CB 0.817 41.572 40.800 -0.076 0.000 0.985 91 D HN 0.294 nan 8.370 nan 0.000 0.493 92 V N 0.888 120.707 119.914 -0.159 0.000 2.891 92 V HA 0.266 4.389 4.120 0.005 0.000 0.304 92 V C -0.339 175.599 176.094 -0.261 0.000 1.171 92 V CA -0.974 61.228 62.300 -0.164 0.000 0.943 92 V CB 2.719 34.477 31.823 -0.109 0.000 1.037 92 V HN -0.303 nan 8.190 nan 0.000 0.427 93 V N 4.583 124.320 119.914 -0.295 0.000 2.394 93 V HA 0.398 4.521 4.120 0.005 0.000 0.282 93 V C -0.009 175.942 176.094 -0.239 0.000 1.031 93 V CA -0.498 61.561 62.300 -0.402 0.000 0.881 93 V CB 1.783 33.210 31.823 -0.660 0.000 0.982 93 V HN 0.724 nan 8.190 nan 0.000 0.451 94 L N 4.424 125.546 121.223 -0.169 0.000 2.268 94 L HA 0.410 4.752 4.340 0.005 0.000 0.289 94 L C 0.185 177.040 176.870 -0.025 0.000 1.064 94 L CA -0.321 54.479 54.840 -0.066 0.000 0.824 94 L CB 1.119 43.166 42.059 -0.019 0.000 1.202 94 L HN 0.742 nan 8.230 nan 0.000 0.433 95 E N 3.897 124.098 120.200 0.003 0.000 2.001 95 E HA 0.166 4.519 4.350 0.005 0.000 0.279 95 E C -0.436 176.269 176.600 0.174 0.000 1.045 95 E CA -0.356 56.095 56.400 0.085 0.000 0.833 95 E CB 0.305 30.068 29.700 0.105 0.000 1.077 95 E HN 0.559 nan 8.360 nan 0.000 0.397 96 C N 3.096 122.522 119.300 0.210 0.000 2.976 96 C HA 0.176 4.639 4.460 0.005 0.000 0.274 96 C C 1.670 176.827 174.990 0.278 0.000 1.487 96 C CA 0.181 59.334 59.018 0.226 0.000 1.789 96 C CB -1.286 26.570 27.740 0.193 0.000 2.771 96 C HN 0.807 nan 8.230 nan 0.000 0.551 97 T N -2.262 112.506 114.554 0.356 0.000 3.014 97 T HA 0.280 4.633 4.350 0.005 0.000 0.263 97 T C 1.912 176.909 174.700 0.496 0.000 1.078 97 T CA 1.709 64.075 62.100 0.443 0.000 1.135 97 T CB -0.163 69.040 68.868 0.557 0.000 0.895 97 T HN 1.063 nan 8.240 nan 0.000 0.480 98 G N 0.744 109.759 108.800 0.358 0.000 2.284 98 G HA2 -0.258 3.705 3.960 0.005 0.000 0.247 98 G HA3 -0.258 3.705 3.960 0.005 0.000 0.247 98 G C 0.592 175.504 174.900 0.021 0.000 1.012 98 G CA 0.226 45.419 45.100 0.155 0.000 0.618 98 G HN 0.569 nan 8.290 nan 0.000 0.521 99 F N -0.165 119.858 119.950 0.122 0.000 2.765 99 F HA 0.456 4.985 4.527 0.005 0.000 0.302 99 F C 1.201 176.841 175.800 -0.266 0.000 1.111 99 F CA 0.146 58.102 58.000 -0.073 0.000 1.359 99 F CB 0.332 39.246 39.000 -0.144 0.000 1.097 99 F HN 0.237 nan 8.300 nan 0.000 0.577 100 Y N -0.888 119.543 120.300 0.219 0.000 2.698 100 Y HA 0.111 4.663 4.550 0.004 0.000 0.261 100 Y C 1.122 177.101 175.900 0.132 0.000 1.104 100 Y CA -0.766 57.435 58.100 0.168 0.000 1.145 100 Y CB -0.209 38.373 38.460 0.204 0.000 1.191 100 Y HN -0.112 nan 8.280 nan 0.000 0.564 101 T N -2.454 112.213 114.554 0.189 0.000 3.820 101 T HA 0.212 4.564 4.350 0.005 0.000 0.224 101 T C -0.435 174.331 174.700 0.111 0.000 0.869 101 T CA -0.060 62.126 62.100 0.142 0.000 0.932 101 T CB -0.481 68.438 68.868 0.086 0.000 1.259 101 T HN 0.275 nan 8.240 nan 0.000 0.676 102 D N -0.215 120.268 120.400 0.137 0.000 2.977 102 D HA 0.285 4.928 4.640 0.005 0.000 0.220 102 D C 0.833 177.206 176.300 0.123 0.000 1.267 102 D CA -0.776 53.287 54.000 0.106 0.000 0.884 102 D CB 1.822 42.669 40.800 0.079 0.000 1.667 102 D HN -0.007 nan 8.370 nan 0.000 0.536 103 K N 2.360 122.819 120.400 0.099 0.000 2.107 103 K HA -0.224 4.099 4.320 0.005 0.000 0.211 103 K C 0.785 177.444 176.600 0.098 0.000 1.049 103 K CA 2.226 58.571 56.287 0.096 0.000 0.927 103 K CB -0.134 32.410 32.500 0.073 0.000 0.714 103 K HN 0.425 nan 8.250 nan 0.000 0.452 104 D N -0.240 120.212 120.400 0.087 0.000 2.123 104 D HA -0.033 4.610 4.640 0.005 0.000 0.200 104 D C 1.660 178.022 176.300 0.103 0.000 0.976 104 D CA 1.019 55.067 54.000 0.080 0.000 0.831 104 D CB 0.046 40.882 40.800 0.059 0.000 0.974 104 D HN 0.273 nan 8.370 nan 0.000 0.469 105 K N 0.241 120.718 120.400 0.129 0.000 2.057 105 K HA 0.016 4.339 4.320 0.005 0.000 0.206 105 K C 1.895 178.674 176.600 0.298 0.000 1.050 105 K CA 1.023 57.425 56.287 0.193 0.000 0.935 105 K CB -0.011 32.587 32.500 0.164 0.000 0.715 105 K HN 0.011 nan 8.250 nan 0.000 0.439 106 A N 0.733 123.711 122.820 0.263 0.000 2.168 106 A HA -0.143 4.179 4.320 0.005 0.000 0.215 106 A C 1.887 179.576 177.584 0.175 0.000 1.152 106 A CA 0.922 53.109 52.037 0.250 0.000 0.716 106 A CB -0.218 18.928 19.000 0.243 0.000 0.794 106 A HN 0.185 nan 8.150 nan 0.000 0.465 107 Q N 0.020 119.900 119.800 0.134 0.000 2.291 107 Q HA -0.030 4.313 4.340 0.005 0.000 0.206 107 Q C 1.970 178.013 176.000 0.073 0.000 0.976 107 Q CA 1.493 57.356 55.803 0.101 0.000 0.875 107 Q CB -0.610 28.176 28.738 0.081 0.000 0.927 107 Q HN 0.611 nan 8.270 nan 0.000 0.450 108 A N -0.307 122.531 122.820 0.030 0.000 1.978 108 A HA -0.243 4.080 4.320 0.005 0.000 0.220 108 A C 1.714 179.242 177.584 -0.093 0.000 1.170 108 A CA 1.717 53.722 52.037 -0.054 0.000 0.636 108 A CB -0.843 18.109 19.000 -0.080 0.000 0.810 108 A HN 0.512 nan 8.150 nan 0.000 0.448 109 H N -0.351 118.744 119.070 0.040 0.000 2.423 109 H HA -0.065 4.494 4.556 0.005 0.000 0.297 109 H C 2.045 177.479 175.328 0.177 0.000 1.075 109 H CA 1.563 57.706 56.048 0.159 0.000 1.342 109 H CB -0.124 29.748 29.762 0.183 0.000 1.395 109 H HN 0.421 nan 8.280 nan 0.000 0.530 110 I N 0.742 121.437 120.570 0.209 0.000 2.353 110 I HA -0.135 4.038 4.170 0.005 0.000 0.248 110 I C 2.081 178.256 176.117 0.098 0.000 1.119 110 I CA 0.769 62.154 61.300 0.140 0.000 1.417 110 I CB -0.877 37.182 38.000 0.099 0.000 1.078 110 I HN 0.199 nan 8.210 nan 0.000 0.421 111 E N 1.587 121.826 120.200 0.066 0.000 2.031 111 E HA -0.157 4.196 4.350 0.005 0.000 0.193 111 E C 2.281 178.892 176.600 0.019 0.000 0.994 111 E CA 1.507 57.925 56.400 0.030 0.000 0.800 111 E CB -0.216 29.488 29.700 0.006 0.000 0.752 111 E HN 0.460 nan 8.360 nan 0.000 0.447 112 A N -0.064 122.758 122.820 0.003 0.000 2.186 112 A HA -0.004 4.319 4.320 0.005 0.000 0.219 112 A C 1.761 179.383 177.584 0.065 0.000 1.159 112 A CA 1.402 53.407 52.037 -0.052 0.000 0.680 112 A CB -0.485 18.377 19.000 -0.230 0.000 0.787 112 A HN 0.432 nan 8.150 nan 0.000 0.467 113 G N -3.325 105.558 108.800 0.138 0.000 2.183 113 G HA2 0.243 4.206 3.960 0.005 0.000 0.168 113 G HA3 0.243 4.206 3.960 0.005 0.000 0.168 113 G C 0.236 175.238 174.900 0.171 0.000 1.008 113 G CA 0.090 45.276 45.100 0.144 0.000 0.677 113 G HN 1.467 nan 8.290 nan 0.000 0.498 114 A N 0.083 123.035 122.820 0.219 0.000 2.302 114 A HA 0.797 5.120 4.320 0.005 0.000 0.285 114 A C 1.214 178.829 177.584 0.053 0.000 1.105 114 A CA 0.631 52.725 52.037 0.095 0.000 0.816 114 A CB 0.656 19.675 19.000 0.032 0.000 1.067 114 A HN 0.249 nan 8.150 nan 0.000 0.489 115 K N 0.451 120.852 120.400 0.002 0.000 2.007 115 K HA -0.011 4.312 4.320 0.005 0.000 0.206 115 K C 0.109 176.714 176.600 0.009 0.000 1.047 115 K CA 1.222 57.511 56.287 0.005 0.000 0.937 115 K CB -0.065 32.428 32.500 -0.013 0.000 0.718 115 K HN 0.666 nan 8.250 nan 0.000 0.438 116 K N 0.422 120.813 120.400 -0.014 0.000 2.444 116 K HA 0.475 4.798 4.320 0.005 0.000 0.252 116 K C -1.297 175.287 176.600 -0.027 0.000 0.993 116 K CA -0.805 55.480 56.287 -0.004 0.000 0.847 116 K CB 2.935 35.432 32.500 -0.005 0.000 1.340 116 K HN -0.253 nan 8.250 nan 0.000 0.446 117 V N 2.176 122.090 119.914 0.000 0.000 2.525 117 V HA 0.291 4.413 4.120 0.005 0.000 0.299 117 V C -1.238 174.862 176.094 0.011 0.000 1.034 117 V CA -0.925 61.363 62.300 -0.020 0.000 0.863 117 V CB 1.584 33.434 31.823 0.045 0.000 0.999 117 V HN 0.545 nan 8.190 nan 0.000 0.423 118 L N 6.644 127.861 121.223 -0.010 0.000 2.287 118 L HA 0.640 4.983 4.340 0.005 0.000 0.287 118 L C -0.407 176.491 176.870 0.045 0.000 1.022 118 L CA 0.098 54.953 54.840 0.025 0.000 0.814 118 L CB 1.024 43.091 42.059 0.012 0.000 1.217 118 L HN 0.547 nan 8.230 nan 0.000 0.420 119 I N 4.151 124.773 120.570 0.087 0.000 2.342 119 I HA 0.206 4.379 4.170 0.005 0.000 0.291 119 I C 0.750 176.954 176.117 0.144 0.000 1.010 119 I CA -0.268 61.107 61.300 0.126 0.000 1.308 119 I CB 1.420 39.508 38.000 0.147 0.000 1.400 119 I HN 0.789 nan 8.210 nan 0.000 0.488 120 S N 5.076 120.874 115.700 0.163 0.000 2.994 120 S HA 0.641 5.114 4.470 0.005 0.000 0.247 120 S C 0.048 174.855 174.600 0.345 0.000 1.323 120 S CA -0.391 57.942 58.200 0.221 0.000 1.246 120 S CB -0.293 63.011 63.200 0.173 0.000 0.994 120 S HN 0.764 nan 8.310 nan 0.000 0.484 121 A N 0.892 123.874 122.820 0.270 0.000 2.586 121 A HA 0.734 5.057 4.320 0.005 0.000 0.291 121 A C -3.382 174.289 177.584 0.145 0.000 1.062 121 A CA -1.525 50.629 52.037 0.194 0.000 0.666 121 A CB 0.209 19.299 19.000 0.149 0.000 1.281 121 A HN 0.297 nan 8.150 nan 0.000 0.421 122 P HA 0.445 nan 4.420 nan 0.000 0.268 122 P C -0.470 176.875 177.300 0.074 0.000 1.205 122 P CA 0.423 63.568 63.100 0.075 0.000 0.771 122 P CB 1.043 32.769 31.700 0.044 0.000 0.858 123 A N 2.007 124.873 122.820 0.075 0.000 2.435 123 A HA 0.721 5.044 4.320 0.005 0.000 0.304 123 A C -0.047 177.574 177.584 0.061 0.000 1.064 123 A CA -0.410 51.673 52.037 0.077 0.000 0.727 123 A CB 0.960 20.019 19.000 0.098 0.000 1.284 123 A HN 0.523 nan 8.150 nan 0.000 0.415 124 T N -0.769 113.818 114.554 0.055 0.000 2.902 124 T HA 0.779 5.132 4.350 0.005 0.000 0.280 124 T C 0.674 175.403 174.700 0.049 0.000 0.992 124 T CA 0.313 62.440 62.100 0.044 0.000 1.015 124 T CB 1.167 70.055 68.868 0.033 0.000 1.044 124 T HN 2.679 nan 8.240 nan 0.000 0.520 125 G N 0.915 109.739 108.800 0.040 0.000 2.660 125 G HA2 -0.069 3.894 3.960 0.005 0.000 0.247 125 G HA3 -0.069 3.894 3.960 0.005 0.000 0.247 125 G C -0.747 174.178 174.900 0.041 0.000 1.328 125 G CA -0.241 44.883 45.100 0.041 0.000 0.884 125 G HN 1.046 nan 8.290 nan 0.000 0.531 126 D N 0.615 121.039 120.400 0.040 0.000 2.551 126 D HA 0.488 5.131 4.640 0.005 0.000 0.223 126 D C 0.360 176.685 176.300 0.042 0.000 1.144 126 D CA 0.089 54.111 54.000 0.037 0.000 1.025 126 D CB -0.647 40.172 40.800 0.032 0.000 1.085 126 D HN 0.892 nan 8.370 nan 0.000 0.506 127 L N -0.506 120.744 121.223 0.045 0.000 2.403 127 L HA 0.649 4.992 4.340 0.005 0.000 0.253 127 L C -0.400 176.500 176.870 0.049 0.000 1.045 127 L CA -1.225 53.646 54.840 0.052 0.000 0.845 127 L CB 0.883 42.980 42.059 0.063 0.000 1.447 127 L HN -0.254 nan 8.230 nan 0.000 0.411 128 K N -0.253 120.179 120.400 0.054 0.000 2.174 128 K HA 0.681 5.004 4.320 0.005 0.000 0.275 128 K C -0.735 175.902 176.600 0.062 0.000 1.015 128 K CA -0.408 55.910 56.287 0.053 0.000 0.933 128 K CB 1.223 33.755 32.500 0.055 0.000 1.025 128 K HN 0.716 nan 8.250 nan 0.000 0.463 129 T N 3.634 118.222 114.554 0.056 0.000 2.772 129 T HA 0.396 4.749 4.350 0.005 0.000 0.288 129 T C -0.494 174.245 174.700 0.065 0.000 0.994 129 T CA -0.606 61.533 62.100 0.065 0.000 0.951 129 T CB 0.303 69.204 68.868 0.055 0.000 0.933 129 T HN 0.235 nan 8.240 nan 0.000 0.447 130 I N 3.989 124.612 120.570 0.088 0.000 2.406 130 I HA 0.410 4.583 4.170 0.005 0.000 0.290 130 I C -0.234 175.952 176.117 0.114 0.000 0.999 130 I CA -1.028 60.327 61.300 0.091 0.000 1.124 130 I CB 1.776 39.845 38.000 0.115 0.000 1.289 130 I HN 0.287 nan 8.210 nan 0.000 0.441 131 V N 6.933 126.902 119.914 0.092 0.000 2.334 131 V HA 0.274 4.397 4.120 0.005 0.000 0.281 131 V C 0.009 176.185 176.094 0.137 0.000 1.016 131 V CA -0.779 61.592 62.300 0.118 0.000 0.832 131 V CB 1.331 33.194 31.823 0.068 0.000 0.999 131 V HN 0.496 nan 8.190 nan 0.000 0.439 132 F N 4.915 124.892 119.950 0.044 0.000 2.607 132 F HA 0.096 4.625 4.527 0.004 0.000 0.374 132 F C 1.408 177.270 175.800 0.104 0.000 1.104 132 F CA 1.208 59.219 58.000 0.020 0.000 1.296 132 F CB -0.114 38.818 39.000 -0.113 0.000 1.085 132 F HN 0.818 nan 8.300 nan 0.000 0.584 133 N N 1.735 120.325 118.700 -0.183 0.000 2.863 133 N HA -0.247 4.496 4.740 0.005 0.000 0.245 133 N C 0.464 175.944 175.510 -0.050 0.000 1.001 133 N CA 1.075 54.102 53.050 -0.038 0.000 0.901 133 N CB -0.824 37.740 38.487 0.128 0.000 1.124 133 N HN 0.715 nan 8.380 nan 0.000 0.582 134 T N -1.144 113.369 114.554 -0.068 0.000 3.058 134 T HA 0.084 4.437 4.350 0.005 0.000 0.247 134 T C 0.921 175.532 174.700 -0.149 0.000 0.987 134 T CA 0.816 62.854 62.100 -0.103 0.000 1.062 134 T CB 0.189 69.011 68.868 -0.076 0.000 1.048 134 T HN 0.456 nan 8.240 nan 0.000 0.468 135 N N 1.129 119.738 118.700 -0.151 0.000 2.381 135 N HA -0.023 4.720 4.740 0.005 0.000 0.257 135 N C 0.840 176.225 175.510 -0.208 0.000 1.409 135 N CA -0.206 52.736 53.050 -0.181 0.000 0.836 135 N CB -0.794 37.638 38.487 -0.093 0.000 1.384 135 N HN 0.539 nan 8.380 nan 0.000 0.490 136 H N -0.690 118.195 119.070 -0.308 0.000 2.491 136 H HA 0.027 4.585 4.556 0.004 0.000 0.290 136 H C 0.947 176.096 175.328 -0.300 0.000 1.050 136 H CA 0.847 56.675 56.048 -0.366 0.000 1.309 136 H CB 0.122 29.448 29.762 -0.727 0.000 1.392 136 H HN 0.151 nan 8.280 nan 0.000 0.554 137 Q N 1.206 120.588 119.800 -0.698 0.000 2.308 137 Q HA -0.119 4.224 4.340 0.005 0.000 0.209 137 Q C 1.668 177.605 176.000 -0.106 0.000 0.985 137 Q CA 1.322 56.904 55.803 -0.369 0.000 0.881 137 Q CB -0.024 28.486 28.738 -0.381 0.000 0.917 137 Q HN 0.668 nan 8.270 nan 0.000 0.443 138 E N -0.943 119.205 120.200 -0.087 0.000 2.502 138 E HA 0.017 4.370 4.350 0.005 0.000 0.194 138 E C -0.509 176.119 176.600 0.046 0.000 1.062 138 E CA -0.180 56.210 56.400 -0.017 0.000 0.867 138 E CB 0.183 29.867 29.700 -0.026 0.000 0.888 138 E HN 0.308 nan 8.360 nan 0.000 0.510 139 L N 1.865 123.156 121.223 0.112 0.000 2.313 139 L HA 0.047 4.390 4.340 0.005 0.000 0.282 139 L C 0.811 177.771 176.870 0.149 0.000 1.092 139 L CA -0.410 54.531 54.840 0.169 0.000 0.831 139 L CB 0.675 42.910 42.059 0.294 0.000 1.159 139 L HN 0.076 nan 8.230 nan 0.000 0.442 140 D N 0.568 121.019 120.400 0.085 0.000 2.327 140 D HA 0.118 4.761 4.640 0.005 0.000 0.205 140 D C 1.320 177.638 176.300 0.030 0.000 0.989 140 D CA 0.724 54.756 54.000 0.053 0.000 0.873 140 D CB 0.668 41.489 40.800 0.034 0.000 0.955 140 D HN 0.656 nan 8.370 nan 0.000 0.515 141 G N -0.006 108.814 108.800 0.034 0.000 2.352 141 G HA2 -0.320 3.643 3.960 0.005 0.000 0.204 141 G HA3 -0.320 3.643 3.960 0.005 0.000 0.204 141 G C 1.333 176.241 174.900 0.014 0.000 1.004 141 G CA 0.574 45.679 45.100 0.008 0.000 0.648 141 G HN 0.625 nan 8.290 nan 0.000 0.491 142 S N 0.786 116.498 115.700 0.020 0.000 2.447 142 S HA 0.160 4.633 4.470 0.005 0.000 0.233 142 S C 0.779 175.395 174.600 0.028 0.000 1.006 142 S CA 1.433 59.645 58.200 0.020 0.000 0.957 142 S CB -0.079 63.133 63.200 0.020 0.000 0.773 142 S HN 0.629 nan 8.310 nan 0.000 0.507 143 E N 2.023 122.245 120.200 0.037 0.000 2.413 143 E HA 0.249 4.602 4.350 0.005 0.000 0.263 143 E C 1.134 177.760 176.600 0.042 0.000 1.015 143 E CA 0.687 57.113 56.400 0.044 0.000 0.916 143 E CB 0.531 30.264 29.700 0.056 0.000 0.947 143 E HN 0.517 nan 8.360 nan 0.000 0.440 144 T N -1.991 112.590 114.554 0.045 0.000 2.959 144 T HA 0.246 4.599 4.350 0.005 0.000 0.254 144 T C 0.287 175.020 174.700 0.055 0.000 1.003 144 T CA -0.279 61.848 62.100 0.045 0.000 0.950 144 T CB 0.351 69.246 68.868 0.046 0.000 1.090 144 T HN 0.157 nan 8.240 nan 0.000 0.503 145 V N 1.772 121.723 119.914 0.062 0.000 2.623 145 V HA 0.728 4.851 4.120 0.005 0.000 0.304 145 V C -1.037 175.101 176.094 0.074 0.000 1.054 145 V CA -0.859 61.486 62.300 0.074 0.000 0.882 145 V CB 2.019 33.895 31.823 0.087 0.000 1.002 145 V HN 0.218 nan 8.190 nan 0.000 0.424 146 V N 2.713 122.673 119.914 0.077 0.000 2.760 146 V HA 0.579 4.702 4.120 0.005 0.000 0.309 146 V C -0.033 176.115 176.094 0.090 0.000 1.077 146 V CA -0.500 61.849 62.300 0.082 0.000 0.910 146 V CB 2.381 34.255 31.823 0.085 0.000 1.008 146 V HN 0.899 nan 8.190 nan 0.000 0.424 147 S N 2.544 118.301 115.700 0.095 0.000 2.554 147 S HA 0.536 5.009 4.470 0.005 0.000 0.278 147 S C 0.981 175.653 174.600 0.120 0.000 1.242 147 S CA 0.258 58.524 58.200 0.109 0.000 1.051 147 S CB 1.369 64.631 63.200 0.104 0.000 0.986 147 S HN 1.157 nan 8.310 nan 0.000 0.502 148 G N 2.515 111.401 108.800 0.144 0.000 3.448 148 G HA2 0.528 4.491 3.960 0.005 0.000 0.261 148 G HA3 0.528 4.491 3.960 0.005 0.000 0.261 148 G C 0.784 175.843 174.900 0.265 0.000 1.173 148 G CA 0.352 45.550 45.100 0.163 0.000 0.835 148 G HN 1.569 nan 8.290 nan 0.000 0.534 149 A N -0.280 122.667 122.820 0.211 0.000 5.823 149 A HA 0.062 4.385 4.320 0.005 0.000 0.273 149 A C 0.870 178.561 177.584 0.179 0.000 2.094 149 A CA 1.115 53.256 52.037 0.173 0.000 0.713 149 A CB -1.612 17.470 19.000 0.136 0.000 1.132 149 A HN 2.118 nan 8.150 nan 0.000 0.363 150 S N -2.047 113.663 115.700 0.016 0.000 2.671 150 S HA 0.551 5.024 4.470 0.005 0.000 0.299 150 S C 1.303 175.595 174.600 -0.514 0.000 1.116 150 S CA 0.476 58.493 58.200 -0.306 0.000 0.912 150 S CB 0.976 64.084 63.200 -0.154 0.000 1.130 150 S HN 2.472 nan 8.310 nan 0.000 0.501 151 C N 0.379 119.184 119.300 -0.825 0.000 2.413 151 C HA -0.017 4.446 4.460 0.005 0.000 0.276 151 C C 2.503 177.414 174.990 -0.131 0.000 1.236 151 C CA 1.628 60.428 59.018 -0.363 0.000 1.735 151 C CB -2.308 25.392 27.740 -0.066 0.000 2.031 151 C HN 0.907 nan 8.230 nan 0.000 0.474 152 T N 1.327 115.837 114.554 -0.074 0.000 2.821 152 T HA -0.108 4.244 4.350 0.005 0.000 0.267 152 T C 1.847 176.407 174.700 -0.233 0.000 1.046 152 T CA 2.291 64.260 62.100 -0.219 0.000 1.139 152 T CB -0.725 68.167 68.868 0.040 0.000 0.871 152 T HN 0.738 nan 8.240 nan 0.000 0.454 153 T N 2.578 117.059 114.554 -0.121 0.000 2.720 153 T HA -0.120 4.233 4.350 0.005 0.000 0.268 153 T C 1.930 176.587 174.700 -0.072 0.000 1.037 153 T CA 0.975 63.030 62.100 -0.075 0.000 1.144 153 T CB -0.387 68.466 68.868 -0.024 0.000 0.864 153 T HN 0.436 nan 8.240 nan 0.000 0.444 154 N N 1.188 119.865 118.700 -0.038 0.000 2.289 154 N HA -0.096 4.647 4.740 0.005 0.000 0.184 154 N C 2.169 177.640 175.510 -0.066 0.000 1.016 154 N CA 1.489 54.551 53.050 0.019 0.000 0.872 154 N CB -0.154 38.436 38.487 0.172 0.000 0.973 154 N HN 0.531 nan 8.380 nan 0.000 0.433 155 S N 0.363 115.905 115.700 -0.263 0.000 2.461 155 S HA -0.030 4.443 4.470 0.005 0.000 0.228 155 S C 1.841 176.333 174.600 -0.180 0.000 1.005 155 S CA 0.257 58.264 58.200 -0.322 0.000 0.942 155 S CB -0.046 62.573 63.200 -0.968 0.000 0.776 155 S HN 0.177 nan 8.310 nan 0.000 0.514 156 L N 1.384 122.502 121.223 -0.175 0.000 2.253 156 L HA 0.524 4.867 4.340 0.005 0.000 0.205 156 L C 2.572 179.376 176.870 -0.111 0.000 1.078 156 L CA 1.222 55.994 54.840 -0.114 0.000 0.805 156 L CB -1.108 40.892 42.059 -0.098 0.000 0.963 156 L HN 0.268 nan 8.230 nan 0.000 0.459 157 A N 1.221 123.972 122.820 -0.115 0.000 1.873 157 A HA -0.109 4.214 4.320 0.005 0.000 0.218 157 A C -0.128 177.335 177.584 -0.202 0.000 1.193 157 A CA 2.127 54.093 52.037 -0.119 0.000 0.629 157 A CB -2.218 16.732 19.000 -0.083 0.000 0.826 157 A HN 0.487 nan 8.150 nan 0.000 0.447 158 P HA -0.057 nan 4.420 nan 0.000 0.221 158 P C 1.524 178.426 177.300 -0.663 0.000 1.150 158 P CA 1.280 63.991 63.100 -0.647 0.000 0.800 158 P CB -0.191 30.784 31.700 -1.209 0.000 0.787 159 V N 0.743 120.409 119.914 -0.414 0.000 2.346 159 V HA -0.127 3.995 4.120 0.005 0.000 0.244 159 V C 2.801 178.876 176.094 -0.031 0.000 1.037 159 V CA 2.052 64.301 62.300 -0.086 0.000 1.029 159 V CB -1.716 30.187 31.823 0.133 0.000 0.663 159 V HN 0.080 nan 8.190 nan 0.000 0.454 160 A N 0.208 122.997 122.820 -0.052 0.000 1.930 160 A HA -0.253 4.070 4.320 0.005 0.000 0.217 160 A C 2.300 179.865 177.584 -0.031 0.000 1.175 160 A CA 2.195 54.219 52.037 -0.023 0.000 0.627 160 A CB -0.475 18.507 19.000 -0.030 0.000 0.815 160 A HN 0.535 nan 8.150 nan 0.000 0.443 161 K N -0.326 120.028 120.400 -0.078 0.000 2.057 161 K HA -0.090 4.233 4.320 0.005 0.000 0.207 161 K C 1.744 178.312 176.600 -0.053 0.000 1.049 161 K CA 1.611 57.853 56.287 -0.074 0.000 0.931 161 K CB -0.286 32.149 32.500 -0.107 0.000 0.714 161 K HN 0.193 nan 8.250 nan 0.000 0.440 162 V N 1.536 121.419 119.914 -0.052 0.000 2.261 162 V HA -0.261 3.862 4.120 0.005 0.000 0.246 162 V C 2.333 178.461 176.094 0.056 0.000 1.047 162 V CA 1.786 64.081 62.300 -0.009 0.000 1.015 162 V CB -0.404 31.432 31.823 0.021 0.000 0.642 162 V HN 0.338 nan 8.190 nan 0.000 0.446 163 L N 0.270 121.563 121.223 0.117 0.000 2.013 163 L HA -0.261 4.082 4.340 0.005 0.000 0.212 163 L C 2.468 179.446 176.870 0.180 0.000 1.073 163 L CA 2.285 57.264 54.840 0.231 0.000 0.753 163 L CB -0.731 41.414 42.059 0.144 0.000 0.890 163 L HN 0.463 nan 8.230 nan 0.000 0.432 164 N N -0.049 118.694 118.700 0.072 0.000 2.062 164 N HA -0.198 4.545 4.740 0.005 0.000 0.191 164 N C 1.493 177.005 175.510 0.003 0.000 1.042 164 N CA 1.708 54.781 53.050 0.038 0.000 0.845 164 N CB -0.132 38.360 38.487 0.008 0.000 1.024 164 N HN 0.149 nan 8.380 nan 0.000 0.424 165 D N -0.011 120.369 120.400 -0.032 0.000 2.149 165 D HA -0.148 4.495 4.640 0.005 0.000 0.194 165 D C 1.029 177.248 176.300 -0.137 0.000 1.001 165 D CA 1.302 55.258 54.000 -0.073 0.000 0.849 165 D CB -0.359 40.393 40.800 -0.080 0.000 0.939 165 D HN 0.439 nan 8.370 nan 0.000 0.449 166 D N -1.642 118.626 120.400 -0.221 0.000 2.277 166 D HA 0.041 4.684 4.640 0.005 0.000 0.209 166 D C 1.324 177.227 176.300 -0.661 0.000 0.970 166 D CA 0.428 54.114 54.000 -0.523 0.000 0.874 166 D CB -0.017 40.302 40.800 -0.802 0.000 0.982 166 D HN 0.234 nan 8.370 nan 0.000 0.504 167 F N -0.300 119.641 119.950 -0.016 0.000 2.752 167 F HA 0.380 4.910 4.527 0.006 0.000 0.310 167 F C 1.009 176.804 175.800 -0.009 0.000 1.097 167 F CA 0.080 58.074 58.000 -0.010 0.000 1.238 167 F CB 0.578 39.576 39.000 -0.005 0.000 1.061 167 F HN -0.116 nan 8.300 nan 0.000 0.591 168 G N 2.363 111.237 108.800 0.124 0.000 3.429 168 G HA2 -0.194 3.769 3.960 0.005 0.000 0.605 168 G HA3 -0.194 3.769 3.960 0.005 0.000 0.605 168 G C -0.956 173.994 174.900 0.083 0.000 0.973 168 G CA -0.773 44.371 45.100 0.074 0.000 0.774 168 G HN 0.223 nan 8.290 nan 0.000 0.422 169 L N 4.300 125.557 121.223 0.058 0.000 2.325 169 L HA 0.541 4.884 4.340 0.005 0.000 0.284 169 L C 1.346 178.233 176.870 0.027 0.000 1.089 169 L CA 0.010 54.876 54.840 0.044 0.000 0.836 169 L CB 1.330 43.408 42.059 0.033 0.000 1.184 169 L HN 0.433 nan 8.230 nan 0.000 0.444 170 V N 3.937 123.866 119.914 0.024 0.000 2.283 170 V HA 0.059 4.182 4.120 0.005 0.000 0.239 170 V C 0.593 176.692 176.094 0.009 0.000 1.035 170 V CA 1.356 63.664 62.300 0.014 0.000 1.018 170 V CB -0.587 31.243 31.823 0.012 0.000 0.658 170 V HN 0.933 nan 8.190 nan 0.000 0.459 171 E N -1.090 119.114 120.200 0.007 0.000 2.401 171 E HA 0.585 4.938 4.350 0.005 0.000 0.280 171 E C -0.753 175.848 176.600 0.001 0.000 1.039 171 E CA -0.463 55.938 56.400 0.003 0.000 0.814 171 E CB 1.909 31.609 29.700 0.001 0.000 1.275 171 E HN 0.253 nan 8.360 nan 0.000 0.448 172 G N 1.055 109.855 108.800 -0.001 0.000 2.720 172 G HA2 0.571 4.533 3.960 0.005 0.000 0.295 172 G HA3 0.571 4.533 3.960 0.005 0.000 0.295 172 G C -1.468 173.429 174.900 -0.005 0.000 1.437 172 G CA -0.803 44.295 45.100 -0.003 0.000 0.886 172 G HN 0.373 nan 8.290 nan 0.000 0.509 173 L N 1.162 122.381 121.223 -0.007 0.000 2.301 173 L HA 0.824 5.167 4.340 0.005 0.000 0.264 173 L C -0.109 176.755 176.870 -0.010 0.000 1.016 173 L CA -1.037 53.798 54.840 -0.008 0.000 0.821 173 L CB 2.563 44.616 42.059 -0.009 0.000 1.346 173 L HN 0.595 nan 8.230 nan 0.000 0.429 174 M N 0.868 120.462 119.600 -0.010 0.000 2.421 174 M HA 0.482 4.964 4.480 0.005 0.000 0.287 174 M C -1.956 174.341 176.300 -0.006 0.000 1.183 174 M CA -0.102 55.192 55.300 -0.010 0.000 0.916 174 M CB 2.483 35.078 32.600 -0.009 0.000 1.701 174 M HN 0.518 nan 8.290 nan 0.000 0.470 175 T N 2.433 116.983 114.554 -0.006 0.000 2.841 175 T HA 0.372 4.725 4.350 0.005 0.000 0.285 175 T C -0.823 173.889 174.700 0.021 0.000 0.991 175 T CA -0.271 61.831 62.100 0.004 0.000 0.966 175 T CB 1.541 70.405 68.868 -0.006 0.000 0.962 175 T HN 0.698 nan 8.240 nan 0.000 0.438 176 T N 3.902 118.494 114.554 0.063 0.000 2.744 176 T HA 0.521 4.874 4.350 0.005 0.000 0.291 176 T C -0.127 174.644 174.700 0.119 0.000 0.957 176 T CA -0.609 61.569 62.100 0.129 0.000 1.002 176 T CB -0.334 68.694 68.868 0.267 0.000 0.919 176 T HN 0.331 nan 8.240 nan 0.000 0.468 177 I N 6.932 127.540 120.570 0.064 0.000 2.308 177 I HA 0.302 4.475 4.170 0.005 0.000 0.293 177 I C 0.476 176.637 176.117 0.074 0.000 1.078 177 I CA -0.209 61.122 61.300 0.053 0.000 1.292 177 I CB 0.276 38.273 38.000 -0.005 0.000 1.423 177 I HN 0.574 nan 8.210 nan 0.000 0.493 178 H N 5.990 125.059 119.070 -0.002 0.000 2.589 178 H HA 0.682 5.241 4.556 0.005 0.000 0.351 178 H C -0.620 174.694 175.328 -0.023 0.000 1.074 178 H CA -0.931 55.102 56.048 -0.025 0.000 1.203 178 H CB 1.935 31.709 29.762 0.020 0.000 1.558 178 H HN 0.647 nan 8.280 nan 0.000 0.522 179 A N 4.166 126.972 122.820 -0.023 0.000 2.466 179 A HA 0.176 4.499 4.320 0.005 0.000 0.238 179 A C -0.490 177.201 177.584 0.179 0.000 1.074 179 A CA -0.141 51.887 52.037 -0.015 0.000 0.774 179 A CB -0.444 18.422 19.000 -0.223 0.000 1.015 179 A HN 0.655 nan 8.150 nan 0.000 0.498 180 Y N 0.389 120.761 120.300 0.121 0.000 2.336 180 Y HA 0.535 5.088 4.550 0.004 0.000 0.331 180 Y C 0.653 176.616 175.900 0.104 0.000 1.211 180 Y CA -0.383 57.777 58.100 0.100 0.000 1.346 180 Y CB 0.065 38.559 38.460 0.058 0.000 1.271 180 Y HN 0.721 nan 8.280 nan 0.000 0.538 181 T N -1.227 113.500 114.554 0.289 0.000 2.942 181 T HA 0.509 4.862 4.350 0.005 0.000 0.289 181 T C 1.063 175.904 174.700 0.234 0.000 1.044 181 T CA -0.527 61.696 62.100 0.205 0.000 1.023 181 T CB 1.368 70.328 68.868 0.153 0.000 1.123 181 T HN 0.948 nan 8.240 nan 0.000 0.512 182 G N -0.316 108.594 108.800 0.183 0.000 2.625 182 G HA2 -0.090 3.873 3.960 0.005 0.000 0.214 182 G HA3 -0.090 3.873 3.960 0.005 0.000 0.214 182 G C 0.902 175.891 174.900 0.148 0.000 1.132 182 G CA 0.807 46.006 45.100 0.166 0.000 0.782 182 G HN 0.941 nan 8.290 nan 0.000 0.538 183 D N -0.734 119.756 120.400 0.151 0.000 2.347 183 D HA 0.017 4.660 4.640 0.005 0.000 0.213 183 D C 1.362 177.791 176.300 0.215 0.000 0.985 183 D CA 0.121 54.220 54.000 0.164 0.000 0.879 183 D CB 0.094 40.985 40.800 0.152 0.000 0.919 183 D HN 0.347 nan 8.370 nan 0.000 0.526 184 Q N 0.126 120.024 119.800 0.164 0.000 2.312 184 Q HA 0.262 4.605 4.340 0.005 0.000 0.236 184 Q C -0.522 175.539 176.000 0.102 0.000 0.965 184 Q CA -0.713 55.164 55.803 0.125 0.000 0.894 184 Q CB 0.859 29.645 28.738 0.079 0.000 1.225 184 Q HN 0.143 nan 8.270 nan 0.000 0.478 185 N N 0.100 118.844 118.700 0.073 0.000 2.524 185 N HA 0.118 4.861 4.740 0.005 0.000 0.283 185 N C 0.353 175.851 175.510 -0.020 0.000 1.142 185 N CA 0.008 53.084 53.050 0.044 0.000 0.984 185 N CB 1.390 39.911 38.487 0.056 0.000 1.155 185 N HN 0.504 nan 8.380 nan 0.000 0.467 186 T N 0.473 115.016 114.554 -0.019 0.000 2.737 186 T HA -0.039 4.314 4.350 0.005 0.000 0.265 186 T C 0.536 175.206 174.700 -0.050 0.000 1.038 186 T CA 1.207 63.277 62.100 -0.051 0.000 1.144 186 T CB 0.095 68.950 68.868 -0.022 0.000 0.866 186 T HN 0.399 nan 8.240 nan 0.000 0.434 187 Q N 1.149 120.935 119.800 -0.024 0.000 2.399 187 Q HA 0.295 4.638 4.340 0.005 0.000 0.276 187 Q C -1.266 174.729 176.000 -0.009 0.000 1.098 187 Q CA -0.728 55.063 55.803 -0.020 0.000 0.827 187 Q CB 1.256 29.987 28.738 -0.012 0.000 1.386 187 Q HN 0.207 nan 8.270 nan 0.000 0.443 188 D N 1.495 121.889 120.400 -0.010 0.000 2.661 188 D HA 0.214 4.856 4.640 0.005 0.000 0.244 188 D C -0.576 175.730 176.300 0.010 0.000 1.196 188 D CA 0.848 54.847 54.000 -0.001 0.000 0.881 188 D CB 0.158 40.956 40.800 -0.004 0.000 1.141 188 D HN 0.553 nan 8.370 nan 0.000 0.530 189 A N 3.650 126.484 122.820 0.023 0.000 2.609 189 A HA 0.629 4.951 4.320 0.005 0.000 0.291 189 A C -2.756 174.857 177.584 0.048 0.000 1.096 189 A CA -1.456 50.598 52.037 0.029 0.000 0.684 189 A CB 1.102 20.118 19.000 0.027 0.000 1.282 189 A HN 0.220 nan 8.150 nan 0.000 0.412 190 P HA 0.038 nan 4.420 nan 0.000 0.264 190 P C -0.748 176.603 177.300 0.085 0.000 1.173 190 P CA 0.664 63.796 63.100 0.054 0.000 0.761 190 P CB 0.130 31.847 31.700 0.029 0.000 0.794 191 H N 2.709 121.782 119.070 0.006 0.000 2.573 191 H HA 0.269 4.828 4.556 0.005 0.000 0.351 191 H C 1.154 176.489 175.328 0.010 0.000 1.163 191 H CA -0.798 55.255 56.048 0.008 0.000 1.205 191 H CB 1.365 31.129 29.762 0.003 0.000 1.605 191 H HN 0.320 nan 8.280 nan 0.000 0.525 192 R N 2.067 122.147 120.500 -0.700 0.000 2.105 192 R HA -0.080 4.262 4.340 0.005 0.000 0.239 192 R C 0.740 176.956 176.300 -0.141 0.000 1.135 192 R CA 1.472 57.361 56.100 -0.352 0.000 0.967 192 R CB 0.212 30.310 30.300 -0.338 0.000 0.861 192 R HN 0.517 nan 8.270 nan 0.000 0.442 193 K N -1.164 119.228 120.400 -0.013 0.000 2.440 193 K HA 0.136 4.459 4.320 0.005 0.000 0.206 193 K C 0.277 176.972 176.600 0.159 0.000 1.025 193 K CA 0.480 56.836 56.287 0.115 0.000 1.135 193 K CB 1.225 33.816 32.500 0.150 0.000 0.856 193 K HN 0.428 nan 8.250 nan 0.000 0.502 194 G N 2.337 111.243 108.800 0.177 0.000 2.166 194 G HA2 -0.270 3.693 3.960 0.005 0.000 0.260 194 G HA3 -0.270 3.693 3.960 0.005 0.000 0.260 194 G C -0.190 174.767 174.900 0.096 0.000 0.986 194 G CA 0.448 45.619 45.100 0.118 0.000 0.683 194 G HN 0.457 nan 8.290 nan 0.000 0.527 195 D N 0.232 120.700 120.400 0.112 0.000 2.342 195 D HA 0.270 4.912 4.640 0.005 0.000 0.260 195 D C 1.464 177.703 176.300 -0.102 0.000 1.278 195 D CA -0.175 53.778 54.000 -0.079 0.000 0.910 195 D CB 0.518 41.142 40.800 -0.294 0.000 1.079 195 D HN 0.252 nan 8.370 nan 0.000 0.496 196 K N 2.375 122.745 120.400 -0.051 0.000 2.442 196 K HA -0.048 4.274 4.320 0.005 0.000 0.198 196 K C 1.751 178.317 176.600 -0.056 0.000 1.044 196 K CA 0.915 57.181 56.287 -0.035 0.000 0.948 196 K CB 0.376 32.864 32.500 -0.020 0.000 0.762 196 K HN 0.332 nan 8.250 nan 0.000 0.472 197 R N -1.062 119.382 120.500 -0.093 0.000 2.142 197 R HA 0.171 4.514 4.340 0.005 0.000 0.204 197 R C 1.870 178.094 176.300 -0.126 0.000 1.059 197 R CA 0.240 56.286 56.100 -0.089 0.000 1.055 197 R CB 0.107 30.362 30.300 -0.074 0.000 0.976 197 R HN -0.034 nan 8.270 nan 0.000 0.483 198 R N 0.698 121.056 120.500 -0.237 0.000 2.293 198 R HA -0.012 4.331 4.340 0.005 0.000 0.219 198 R C 1.918 178.107 176.300 -0.185 0.000 1.091 198 R CA 0.939 56.857 56.100 -0.303 0.000 1.004 198 R CB -0.089 29.818 30.300 -0.655 0.000 0.865 198 R HN 0.176 nan 8.270 nan 0.000 0.469 199 A N 0.981 123.727 122.820 -0.124 0.000 2.015 199 A HA -0.053 4.270 4.320 0.005 0.000 0.219 199 A C 0.792 178.383 177.584 0.011 0.000 1.163 199 A CA 0.773 52.821 52.037 0.019 0.000 0.646 199 A CB 0.009 19.027 19.000 0.030 0.000 0.806 199 A HN 0.025 nan 8.150 nan 0.000 0.448 200 R N -0.516 119.970 120.500 -0.023 0.000 2.577 200 R HA 0.485 4.828 4.340 0.005 0.000 0.269 200 R C 0.260 176.538 176.300 -0.037 0.000 1.084 200 R CA 0.125 56.211 56.100 -0.025 0.000 1.163 200 R CB -0.214 30.067 30.300 -0.030 0.000 1.100 200 R HN 0.207 nan 8.270 nan 0.000 0.547 201 A N 1.538 124.332 122.820 -0.043 0.000 2.513 201 A HA 0.235 4.558 4.320 0.005 0.000 0.274 201 A C 1.420 178.938 177.584 -0.110 0.000 1.115 201 A CA 0.644 52.639 52.037 -0.071 0.000 0.792 201 A CB -0.262 18.703 19.000 -0.060 0.000 1.053 201 A HN 0.816 nan 8.150 nan 0.000 0.515 202 A N 3.266 125.980 122.820 -0.177 0.000 1.908 202 A HA 0.095 4.418 4.320 0.005 0.000 0.218 202 A C 2.004 179.372 177.584 -0.361 0.000 1.181 202 A CA 2.002 53.873 52.037 -0.278 0.000 0.627 202 A CB -0.415 18.321 19.000 -0.440 0.000 0.818 202 A HN 1.762 nan 8.150 nan 0.000 0.445 203 A N -1.270 121.306 122.820 -0.407 0.000 2.415 203 A HA 0.349 4.672 4.320 0.005 0.000 0.248 203 A C 0.862 178.389 177.584 -0.095 0.000 1.299 203 A CA 0.170 52.036 52.037 -0.286 0.000 0.899 203 A CB 0.045 18.866 19.000 -0.298 0.000 0.997 203 A HN 0.339 nan 8.150 nan 0.000 0.506 204 E N -0.317 119.835 120.200 -0.079 0.000 2.714 204 E HA 0.163 4.516 4.350 0.005 0.000 0.219 204 E C -1.054 175.535 176.600 -0.019 0.000 0.979 204 E CA 0.006 56.384 56.400 -0.036 0.000 1.092 204 E CB 0.208 29.885 29.700 -0.039 0.000 1.049 204 E HN 0.651 nan 8.360 nan 0.000 0.487 205 N N -0.012 118.679 118.700 -0.014 0.000 2.331 205 N HA 0.388 5.130 4.740 0.005 0.000 0.280 205 N C -1.045 174.473 175.510 0.014 0.000 1.155 205 N CA -0.552 52.496 53.050 -0.004 0.000 0.822 205 N CB 2.173 40.650 38.487 -0.016 0.000 1.619 205 N HN -0.141 nan 8.380 nan 0.000 0.476 206 I N 1.899 122.478 120.570 0.015 0.000 2.396 206 I HA 0.290 4.463 4.170 0.005 0.000 0.289 206 I C -0.489 175.633 176.117 0.009 0.000 1.056 206 I CA 0.033 61.345 61.300 0.021 0.000 1.365 206 I CB 0.265 38.276 38.000 0.017 0.000 1.407 206 I HN 0.320 nan 8.210 nan 0.000 0.509 207 I N 9.053 129.630 120.570 0.011 0.000 2.390 207 I HA 0.319 4.491 4.170 0.005 0.000 0.283 207 I C -2.300 173.810 176.117 -0.011 0.000 1.016 207 I CA -2.028 59.268 61.300 -0.007 0.000 1.151 207 I CB 1.384 39.376 38.000 -0.014 0.000 1.293 207 I HN 0.263 nan 8.210 nan 0.000 0.458 208 P HA 0.183 nan 4.420 nan 0.000 0.269 208 P C -0.833 176.446 177.300 -0.035 0.000 1.209 208 P CA 0.006 63.094 63.100 -0.020 0.000 0.776 208 P CB 0.589 32.278 31.700 -0.019 0.000 0.876 209 N N -0.782 117.895 118.700 -0.039 0.000 3.339 209 N HA 0.367 5.110 4.740 0.005 0.000 0.275 209 N C -1.280 174.198 175.510 -0.053 0.000 1.514 209 N CA -0.500 52.516 53.050 -0.056 0.000 0.879 209 N CB 0.770 39.209 38.487 -0.079 0.000 1.557 209 N HN 0.336 nan 8.380 nan 0.000 0.524 210 S N -1.102 114.562 115.700 -0.060 0.000 2.693 210 S HA 0.701 5.174 4.470 0.005 0.000 0.276 210 S C -0.360 174.205 174.600 -0.057 0.000 1.192 210 S CA -0.355 57.816 58.200 -0.048 0.000 0.994 210 S CB 1.536 64.712 63.200 -0.041 0.000 1.012 210 S HN 0.504 nan 8.310 nan 0.000 0.550 211 T N -0.635 113.896 114.554 -0.037 0.000 2.893 211 T HA 0.567 4.920 4.350 0.005 0.000 0.293 211 T C 1.273 175.960 174.700 -0.022 0.000 1.027 211 T CA -0.069 62.012 62.100 -0.032 0.000 0.988 211 T CB 0.918 69.783 68.868 -0.004 0.000 1.043 211 T HN 0.826 nan 8.240 nan 0.000 0.461 212 G N 2.221 111.008 108.800 -0.023 0.000 2.440 212 G HA2 -0.115 3.848 3.960 0.005 0.000 0.218 212 G HA3 -0.115 3.848 3.960 0.005 0.000 0.218 212 G C 1.790 176.682 174.900 -0.014 0.000 1.154 212 G CA 1.106 46.196 45.100 -0.017 0.000 0.767 212 G HN 1.008 nan 8.290 nan 0.000 0.552 213 A N 1.152 123.962 122.820 -0.017 0.000 1.986 213 A HA 0.115 4.437 4.320 0.005 0.000 0.220 213 A C 2.793 180.367 177.584 -0.016 0.000 1.171 213 A CA 2.381 54.405 52.037 -0.022 0.000 0.640 213 A CB -0.728 18.252 19.000 -0.033 0.000 0.811 213 A HN 0.865 nan 8.150 nan 0.000 0.451 214 A N -0.784 122.028 122.820 -0.012 0.000 1.865 214 A HA -0.152 4.171 4.320 0.005 0.000 0.217 214 A C 2.093 179.671 177.584 -0.009 0.000 1.191 214 A CA 2.236 54.267 52.037 -0.011 0.000 0.623 214 A CB -0.294 18.700 19.000 -0.010 0.000 0.826 214 A HN 0.368 nan 8.150 nan 0.000 0.444 215 K N -0.834 119.563 120.400 -0.006 0.000 2.244 215 K HA 0.363 4.686 4.320 0.005 0.000 0.200 215 K C 1.859 178.459 176.600 -0.000 0.000 1.052 215 K CA 0.960 57.245 56.287 -0.003 0.000 0.980 215 K CB -0.683 31.816 32.500 -0.002 0.000 0.838 215 K HN 0.339 nan 8.250 nan 0.000 0.481 216 A N 0.598 123.419 122.820 0.001 0.000 2.248 216 A HA -0.042 4.281 4.320 0.005 0.000 0.210 216 A C 1.852 179.437 177.584 0.003 0.000 1.174 216 A CA 0.651 52.693 52.037 0.007 0.000 0.750 216 A CB -0.611 18.397 19.000 0.013 0.000 0.780 216 A HN 0.231 nan 8.150 nan 0.000 0.478 217 I N -0.665 119.902 120.570 -0.005 0.000 2.480 217 I HA 0.047 4.220 4.170 0.005 0.000 0.251 217 I C 2.203 178.314 176.117 -0.010 0.000 1.124 217 I CA 1.471 62.764 61.300 -0.011 0.000 1.444 217 I CB -0.426 37.563 38.000 -0.019 0.000 1.098 217 I HN 0.198 nan 8.210 nan 0.000 0.428 218 G N 0.062 108.858 108.800 -0.007 0.000 2.509 218 G HA2 -0.193 3.770 3.960 0.005 0.000 0.218 218 G HA3 -0.193 3.770 3.960 0.005 0.000 0.218 218 G C 1.684 176.582 174.900 -0.003 0.000 1.124 218 G CA 0.433 45.529 45.100 -0.006 0.000 0.776 218 G HN 0.354 nan 8.290 nan 0.000 0.547 219 K N -0.240 120.161 120.400 0.001 0.000 2.167 219 K HA 0.085 4.408 4.320 0.005 0.000 0.203 219 K C 2.370 178.973 176.600 0.004 0.000 1.052 219 K CA 0.565 56.856 56.287 0.007 0.000 0.956 219 K CB 0.106 32.615 32.500 0.016 0.000 0.735 219 K HN 0.230 nan 8.250 nan 0.000 0.451 220 V N 1.164 121.078 119.914 -0.001 0.000 2.500 220 V HA -0.009 4.114 4.120 0.005 0.000 0.243 220 V C 1.100 177.180 176.094 -0.023 0.000 1.039 220 V CA 0.974 63.269 62.300 -0.008 0.000 1.053 220 V CB 0.013 31.832 31.823 -0.007 0.000 0.695 220 V HN 0.173 nan 8.190 nan 0.000 0.463 221 I N 0.971 121.526 120.570 -0.024 0.000 2.621 221 I HA 0.237 4.410 4.170 0.005 0.000 0.276 221 I C -1.923 174.181 176.117 -0.021 0.000 1.118 221 I CA -1.559 59.723 61.300 -0.030 0.000 1.159 221 I CB 1.625 39.603 38.000 -0.036 0.000 1.357 221 I HN 0.125 nan 8.210 nan 0.000 0.513 222 P HA -0.223 nan 4.420 nan 0.000 0.216 222 P C 1.369 178.662 177.300 -0.013 0.000 1.150 222 P CA 1.242 64.334 63.100 -0.013 0.000 0.843 222 P CB 0.088 31.781 31.700 -0.013 0.000 0.787 223 E N 0.655 120.845 120.200 -0.017 0.000 2.409 223 E HA -0.144 4.208 4.350 0.005 0.000 0.198 223 E C 1.502 178.095 176.600 -0.011 0.000 1.024 223 E CA 1.001 57.392 56.400 -0.014 0.000 0.861 223 E CB -0.911 28.778 29.700 -0.018 0.000 0.788 223 E HN 0.444 nan 8.360 nan 0.000 0.521 224 I N -1.687 118.876 120.570 -0.012 0.000 4.009 224 I HA 0.303 4.476 4.170 0.005 0.000 0.331 224 I C -0.014 176.099 176.117 -0.007 0.000 1.462 224 I CA -0.812 60.483 61.300 -0.008 0.000 1.117 224 I CB 0.194 38.189 38.000 -0.008 0.000 1.091 224 I HN -0.341 nan 8.210 nan 0.000 0.410 225 D N 2.721 123.116 120.400 -0.007 0.000 2.571 225 D HA 0.130 4.773 4.640 0.005 0.000 0.231 225 D C 1.638 177.936 176.300 -0.004 0.000 1.133 225 D CA 2.165 56.161 54.000 -0.005 0.000 0.862 225 D CB 0.801 41.599 40.800 -0.004 0.000 1.179 225 D HN 0.577 nan 8.370 nan 0.000 0.474 226 G N 3.387 112.185 108.800 -0.003 0.000 2.196 226 G HA2 -0.389 3.574 3.960 0.005 0.000 0.268 226 G HA3 -0.389 3.574 3.960 0.005 0.000 0.268 226 G C 1.078 175.976 174.900 -0.003 0.000 0.975 226 G CA 0.961 46.059 45.100 -0.003 0.000 0.648 226 G HN 0.606 nan 8.290 nan 0.000 0.538 227 K N -0.839 119.559 120.400 -0.003 0.000 2.361 227 K HA 0.415 4.738 4.320 0.005 0.000 0.194 227 K C 0.866 177.464 176.600 -0.003 0.000 1.032 227 K CA 0.190 56.476 56.287 -0.002 0.000 1.048 227 K CB 0.447 32.946 32.500 -0.000 0.000 0.842 227 K HN 0.400 nan 8.250 nan 0.000 0.526 228 L N 0.394 121.614 121.223 -0.005 0.000 2.319 228 L HA 0.480 4.823 4.340 0.005 0.000 0.267 228 L C -0.854 176.012 176.870 -0.007 0.000 1.011 228 L CA -0.981 53.855 54.840 -0.006 0.000 0.818 228 L CB 1.652 43.706 42.059 -0.008 0.000 1.316 228 L HN -0.115 nan 8.230 nan 0.000 0.432 229 D N -0.490 119.906 120.400 -0.007 0.000 2.710 229 D HA 0.745 5.388 4.640 0.005 0.000 0.276 229 D C -0.906 175.390 176.300 -0.008 0.000 1.267 229 D CA 0.428 54.423 54.000 -0.008 0.000 0.772 229 D CB 2.283 43.079 40.800 -0.007 0.000 1.299 229 D HN 0.825 nan 8.370 nan 0.000 0.421 230 G N -1.247 107.549 108.800 -0.008 0.000 2.324 230 G HA2 0.595 4.557 3.960 0.005 0.000 0.293 230 G HA3 0.595 4.557 3.960 0.005 0.000 0.293 230 G C -0.730 174.166 174.900 -0.007 0.000 1.297 230 G CA 0.067 45.163 45.100 -0.007 0.000 0.853 230 G HN 0.879 nan 8.290 nan 0.000 0.535 231 G N -1.534 107.264 108.800 -0.004 0.000 3.021 231 G HA2 1.013 4.975 3.960 0.005 0.000 0.290 231 G HA3 1.013 4.975 3.960 0.005 0.000 0.290 231 G C -0.713 174.190 174.900 0.004 0.000 1.291 231 G CA 0.468 45.564 45.100 -0.007 0.000 0.834 231 G HN 2.022 nan 8.290 nan 0.000 0.564 232 A N -0.938 121.878 122.820 -0.006 0.000 2.423 232 A HA 0.794 5.117 4.320 0.005 0.000 0.304 232 A C -1.150 176.438 177.584 0.007 0.000 1.104 232 A CA -0.556 51.486 52.037 0.008 0.000 0.757 232 A CB 1.938 20.913 19.000 -0.042 0.000 1.313 232 A HN 0.342 nan 8.150 nan 0.000 0.423 233 Q N 1.838 121.658 119.800 0.033 0.000 2.401 233 Q HA 0.280 4.623 4.340 0.005 0.000 0.260 233 Q C -0.928 175.109 176.000 0.062 0.000 1.034 233 Q CA -0.652 55.169 55.803 0.031 0.000 0.737 233 Q CB 1.520 30.275 28.738 0.028 0.000 1.227 233 Q HN 0.600 nan 8.270 nan 0.000 0.488 234 R N 1.362 121.889 120.500 0.046 0.000 2.421 234 R HA 0.253 4.596 4.340 0.005 0.000 0.305 234 R C 0.405 176.770 176.300 0.109 0.000 1.039 234 R CA -0.021 56.134 56.100 0.091 0.000 1.003 234 R CB -0.029 30.307 30.300 0.060 0.000 0.959 234 R HN 0.434 nan 8.270 nan 0.000 0.427 235 V N 0.686 120.689 119.914 0.150 0.000 3.074 235 V HA 0.570 4.693 4.120 0.005 0.000 0.314 235 V C -2.459 173.769 176.094 0.224 0.000 1.117 235 V CA -2.745 59.637 62.300 0.137 0.000 1.014 235 V CB 2.538 34.417 31.823 0.093 0.000 1.057 235 V HN 0.413 nan 8.190 nan 0.000 0.438 236 P HA 0.245 nan 4.420 nan 0.000 0.231 236 P C -0.388 177.066 177.300 0.256 0.000 1.756 236 P CA 0.303 63.575 63.100 0.286 0.000 0.990 236 P CB -0.314 31.470 31.700 0.141 0.000 1.973 237 V N -2.771 117.244 119.914 0.169 0.000 2.823 237 V HA 0.802 4.925 4.120 0.005 0.000 0.312 237 V C 0.956 176.822 176.094 -0.380 0.000 1.072 237 V CA -0.774 61.517 62.300 -0.016 0.000 0.937 237 V CB 1.764 33.568 31.823 -0.032 0.000 1.013 237 V HN 0.025 nan 8.190 nan 0.000 0.430 238 A N 2.477 125.039 122.820 -0.431 0.000 2.021 238 A HA 0.425 4.747 4.320 0.005 0.000 0.216 238 A C 1.182 178.500 177.584 -0.443 0.000 1.163 238 A CA 1.445 53.052 52.037 -0.717 0.000 0.676 238 A CB -0.122 18.690 19.000 -0.314 0.000 0.818 238 A HN 1.236 nan 8.150 nan 0.000 0.453 239 T N -2.412 111.979 114.554 -0.271 0.000 2.840 239 T HA 0.535 4.888 4.350 0.005 0.000 0.317 239 T C -0.809 173.782 174.700 -0.180 0.000 1.401 239 T CA 0.612 62.586 62.100 -0.210 0.000 1.028 239 T CB 1.323 70.105 68.868 -0.143 0.000 1.317 239 T HN 1.887 nan 8.240 nan 0.000 0.495 240 G N 2.038 110.711 108.800 -0.212 0.000 3.367 240 G HA2 0.300 4.263 3.960 0.005 0.000 0.686 240 G HA3 0.300 4.263 3.960 0.005 0.000 0.686 240 G C -0.660 174.100 174.900 -0.232 0.000 1.146 240 G CA -0.135 44.858 45.100 -0.179 0.000 0.913 240 G HN 0.938 nan 8.290 nan 0.000 0.554 241 S N 0.023 115.503 115.700 -0.366 0.000 2.685 241 S HA 0.895 5.368 4.470 0.005 0.000 0.282 241 S C -0.967 173.491 174.600 -0.236 0.000 1.159 241 S CA -0.738 57.172 58.200 -0.484 0.000 0.833 241 S CB 2.209 64.715 63.200 -1.158 0.000 1.151 241 S HN 1.845 nan 8.310 nan 0.000 0.485 242 L N 1.165 122.314 121.223 -0.123 0.000 2.543 242 L HA 0.584 4.927 4.340 0.005 0.000 0.265 242 L C -1.231 175.645 176.870 0.010 0.000 0.945 242 L CA 0.162 54.912 54.840 -0.150 0.000 0.869 242 L CB 1.990 43.658 42.059 -0.652 0.000 1.294 242 L HN 0.660 nan 8.230 nan 0.000 0.405 243 T N 3.834 118.428 114.554 0.067 0.000 2.744 243 T HA 0.450 4.802 4.350 0.005 0.000 0.291 243 T C -0.645 174.001 174.700 -0.089 0.000 0.957 243 T CA -0.340 61.774 62.100 0.023 0.000 1.002 243 T CB 0.714 69.576 68.868 -0.010 0.000 0.919 243 T HN 0.562 nan 8.240 nan 0.000 0.468 244 E N 2.258 122.411 120.200 -0.078 0.000 2.166 244 E HA 0.501 4.854 4.350 0.005 0.000 0.275 244 E C -1.098 175.474 176.600 -0.047 0.000 0.941 244 E CA -0.918 55.428 56.400 -0.090 0.000 0.784 244 E CB 2.018 31.662 29.700 -0.093 0.000 1.115 244 E HN 0.215 nan 8.360 nan 0.000 0.399 245 L N 2.271 123.473 121.223 -0.036 0.000 2.376 245 L HA 0.368 4.711 4.340 0.005 0.000 0.275 245 L C -1.052 175.811 176.870 -0.012 0.000 0.987 245 L CA -0.138 54.694 54.840 -0.014 0.000 0.828 245 L CB 2.059 44.123 42.059 0.008 0.000 1.249 245 L HN 0.365 nan 8.230 nan 0.000 0.409 246 T N 5.132 119.678 114.554 -0.014 0.000 2.770 246 T HA 0.705 5.058 4.350 0.005 0.000 0.283 246 T C -0.521 174.172 174.700 -0.011 0.000 0.988 246 T CA -0.383 61.708 62.100 -0.015 0.000 0.957 246 T CB 1.152 70.009 68.868 -0.019 0.000 0.930 246 T HN 0.565 nan 8.240 nan 0.000 0.443 247 V N 0.948 120.855 119.914 -0.012 0.000 3.040 247 V HA 0.894 5.017 4.120 0.005 0.000 0.312 247 V C -0.691 175.394 176.094 -0.016 0.000 1.115 247 V CA -1.005 61.289 62.300 -0.010 0.000 0.998 247 V CB 1.918 33.740 31.823 -0.002 0.000 1.042 247 V HN 0.536 nan 8.190 nan 0.000 0.433 248 V N 3.435 123.344 119.914 -0.009 0.000 2.483 248 V HA 0.606 4.729 4.120 0.005 0.000 0.295 248 V C -0.097 175.998 176.094 0.002 0.000 1.035 248 V CA -0.387 61.908 62.300 -0.008 0.000 0.896 248 V CB 1.312 33.133 31.823 -0.003 0.000 0.986 248 V HN 0.809 nan 8.190 nan 0.000 0.447 249 L N 2.661 123.886 121.223 0.003 0.000 2.301 249 L HA 0.582 4.924 4.340 0.005 0.000 0.264 249 L C 1.130 178.026 176.870 0.043 0.000 1.016 249 L CA -0.712 54.147 54.840 0.032 0.000 0.821 249 L CB 2.056 44.129 42.059 0.023 0.000 1.346 249 L HN 0.574 nan 8.230 nan 0.000 0.429 250 E N 0.497 120.738 120.200 0.067 0.000 2.033 250 E HA -0.089 4.264 4.350 0.005 0.000 0.189 250 E C 0.315 176.957 176.600 0.070 0.000 0.979 250 E CA 0.653 57.087 56.400 0.057 0.000 0.802 250 E CB 0.030 29.760 29.700 0.050 0.000 0.763 250 E HN 0.323 nan 8.360 nan 0.000 0.449 251 K N 1.435 121.907 120.400 0.120 0.000 2.527 251 K HA -0.102 4.221 4.320 0.005 0.000 0.278 251 K C 1.112 177.770 176.600 0.096 0.000 0.981 251 K CA 0.348 56.720 56.287 0.142 0.000 1.009 251 K CB 0.612 33.289 32.500 0.296 0.000 0.895 251 K HN -0.121 nan 8.250 nan 0.000 0.493 252 Q N 1.605 121.449 119.800 0.074 0.000 2.304 252 Q HA 0.026 4.368 4.340 0.005 0.000 0.204 252 Q C -0.116 175.902 176.000 0.030 0.000 0.936 252 Q CA 1.112 56.940 55.803 0.041 0.000 0.878 252 Q CB 0.398 29.155 28.738 0.032 0.000 0.983 252 Q HN 0.615 nan 8.270 nan 0.000 0.516 253 D N 0.242 120.667 120.400 0.042 0.000 3.018 253 D HA 0.175 4.817 4.640 0.005 0.000 0.331 253 D C -0.964 175.353 176.300 0.028 0.000 1.334 253 D CA -0.078 53.939 54.000 0.028 0.000 0.900 253 D CB 0.667 41.485 40.800 0.029 0.000 1.059 253 D HN -0.187 nan 8.370 nan 0.000 0.498 254 V N 1.324 121.237 119.914 -0.002 0.000 2.585 254 V HA 0.234 4.357 4.120 0.005 0.000 0.296 254 V C 1.108 177.169 176.094 -0.055 0.000 1.035 254 V CA -0.046 62.219 62.300 -0.058 0.000 1.084 254 V CB 0.877 32.559 31.823 -0.235 0.000 0.953 254 V HN 0.418 nan 8.190 nan 0.000 0.483 255 T N 1.216 115.753 114.554 -0.029 0.000 2.950 255 T HA 0.498 4.851 4.350 0.005 0.000 0.288 255 T C 0.973 175.664 174.700 -0.016 0.000 1.035 255 T CA -0.631 61.463 62.100 -0.009 0.000 1.028 255 T CB 1.708 70.589 68.868 0.022 0.000 1.109 255 T HN 0.107 nan 8.240 nan 0.000 0.514 256 V N 1.408 121.325 119.914 0.004 0.000 2.282 256 V HA -0.167 3.956 4.120 0.005 0.000 0.249 256 V C 2.704 178.837 176.094 0.065 0.000 1.057 256 V CA 2.242 64.560 62.300 0.030 0.000 1.032 256 V CB -1.038 30.807 31.823 0.036 0.000 0.645 256 V HN 0.922 nan 8.190 nan 0.000 0.447 257 E N -0.321 119.917 120.200 0.063 0.000 2.085 257 E HA -0.253 4.100 4.350 0.005 0.000 0.194 257 E C 2.217 178.872 176.600 0.091 0.000 0.994 257 E CA 1.333 57.780 56.400 0.079 0.000 0.801 257 E CB -0.335 29.402 29.700 0.061 0.000 0.743 257 E HN 0.628 nan 8.360 nan 0.000 0.453 258 Q N -0.073 119.785 119.800 0.097 0.000 2.045 258 Q HA -0.180 4.163 4.340 0.005 0.000 0.206 258 Q C 2.182 178.328 176.000 0.242 0.000 0.991 258 Q CA 1.824 57.730 55.803 0.172 0.000 0.851 258 Q CB -0.089 28.776 28.738 0.212 0.000 0.911 258 Q HN 0.176 nan 8.270 nan 0.000 0.418 259 V N 1.448 121.439 119.914 0.128 0.000 2.237 259 V HA -0.308 3.815 4.120 0.005 0.000 0.245 259 V C 1.863 178.012 176.094 0.090 0.000 1.046 259 V CA 1.967 64.327 62.300 0.099 0.000 1.007 259 V CB -0.755 31.058 31.823 -0.017 0.000 0.638 259 V HN 0.420 nan 8.190 nan 0.000 0.445 260 N N -0.010 118.775 118.700 0.143 0.000 2.036 260 N HA -0.210 4.533 4.740 0.005 0.000 0.195 260 N C 1.913 177.456 175.510 0.055 0.000 1.037 260 N CA 1.625 54.804 53.050 0.215 0.000 0.855 260 N CB -0.453 38.235 38.487 0.336 0.000 1.033 260 N HN 0.521 nan 8.380 nan 0.000 0.423 261 E N 0.620 120.840 120.200 0.032 0.000 2.085 261 E HA -0.113 4.239 4.350 0.005 0.000 0.194 261 E C 1.782 178.328 176.600 -0.090 0.000 0.994 261 E CA 1.019 57.386 56.400 -0.055 0.000 0.801 261 E CB -0.059 29.640 29.700 -0.002 0.000 0.743 261 E HN 0.332 nan 8.360 nan 0.000 0.453 262 A N 0.922 123.734 122.820 -0.014 0.000 1.902 262 A HA -0.191 4.132 4.320 0.005 0.000 0.217 262 A C 2.151 179.686 177.584 -0.081 0.000 1.181 262 A CA 1.523 53.542 52.037 -0.029 0.000 0.623 262 A CB -0.335 18.712 19.000 0.078 0.000 0.818 262 A HN 0.185 nan 8.150 nan 0.000 0.443 263 M N -0.602 118.898 119.600 -0.166 0.000 2.123 263 M HA -0.081 4.402 4.480 0.005 0.000 0.263 263 M C 2.138 178.286 176.300 -0.254 0.000 1.069 263 M CA 1.824 56.984 55.300 -0.233 0.000 1.133 263 M CB -1.159 30.947 32.600 -0.824 0.000 1.356 263 M HN 0.544 nan 8.290 nan 0.000 0.415 264 K N 0.876 120.991 120.400 -0.475 0.000 2.044 264 K HA -0.200 4.122 4.320 0.005 0.000 0.210 264 K C 1.539 177.915 176.600 -0.373 0.000 1.049 264 K CA 1.977 57.777 56.287 -0.811 0.000 0.927 264 K CB -0.186 31.653 32.500 -1.102 0.000 0.713 264 K HN 0.439 nan 8.250 nan 0.000 0.443 265 N N -0.574 117.984 118.700 -0.236 0.000 2.364 265 N HA -0.112 4.631 4.740 0.005 0.000 0.183 265 N C 1.050 176.524 175.510 -0.060 0.000 1.022 265 N CA 0.591 53.563 53.050 -0.130 0.000 0.883 265 N CB 0.038 38.464 38.487 -0.101 0.000 0.965 265 N HN 0.237 nan 8.380 nan 0.000 0.438 266 A N 0.671 123.482 122.820 -0.014 0.000 2.345 266 A HA 0.125 4.448 4.320 0.005 0.000 0.225 266 A C 0.760 178.463 177.584 0.197 0.000 1.243 266 A CA -0.408 51.690 52.037 0.101 0.000 0.875 266 A CB 0.007 19.107 19.000 0.166 0.000 0.929 266 A HN 0.238 nan 8.150 nan 0.000 0.502 267 S N 1.092 116.822 115.700 0.050 0.000 2.592 267 S HA 0.528 5.001 4.470 0.005 0.000 0.271 267 S C -0.100 174.565 174.600 0.107 0.000 1.326 267 S CA 0.042 58.254 58.200 0.020 0.000 1.024 267 S CB 0.764 63.870 63.200 -0.157 0.000 0.921 267 S HN 0.698 nan 8.310 nan 0.000 0.527 268 N N -0.010 118.799 118.700 0.182 0.000 3.526 268 N HA 0.200 4.943 4.740 0.005 0.000 0.328 268 N C 0.231 175.925 175.510 0.306 0.000 1.601 268 N CA -0.495 52.680 53.050 0.209 0.000 0.834 268 N CB -0.186 38.422 38.487 0.202 0.000 1.983 268 N HN 0.568 nan 8.380 nan 0.000 0.579 269 E N -0.425 119.937 120.200 0.270 0.000 2.171 269 E HA -0.147 4.206 4.350 0.005 0.000 0.197 269 E C 0.803 177.613 176.600 0.351 0.000 0.997 269 E CA 1.928 58.482 56.400 0.256 0.000 0.810 269 E CB -0.281 29.510 29.700 0.151 0.000 0.738 269 E HN 0.418 nan 8.360 nan 0.000 0.467 270 S N -0.577 115.353 115.700 0.383 0.000 2.470 270 S HA 0.110 4.583 4.470 0.005 0.000 0.222 270 S C -0.197 174.708 174.600 0.508 0.000 1.024 270 S CA -0.102 58.339 58.200 0.400 0.000 0.931 270 S CB 0.139 63.554 63.200 0.358 0.000 0.791 270 S HN 0.249 nan 8.310 nan 0.000 0.513 271 F N 2.365 122.466 119.950 0.251 0.000 2.430 271 F HA 0.659 5.189 4.527 0.006 0.000 0.362 271 F C 0.288 176.058 175.800 -0.049 0.000 1.103 271 F CA -1.640 56.433 58.000 0.120 0.000 1.045 271 F CB 0.277 39.337 39.000 0.099 0.000 1.276 271 F HN 0.006 nan 8.300 nan 0.000 0.444 272 G N 3.737 112.178 108.800 -0.598 0.000 2.528 272 G HA2 0.321 4.284 3.960 0.005 0.000 0.289 272 G HA3 0.321 4.284 3.960 0.005 0.000 0.289 272 G C -2.220 172.326 174.900 -0.589 0.000 1.192 272 G CA -0.339 44.116 45.100 -1.075 0.000 0.921 272 G HN 0.618 nan 8.290 nan 0.000 0.512 273 Y N -0.570 119.447 120.300 -0.473 0.000 2.442 273 Y HA 0.612 5.166 4.550 0.006 0.000 0.344 273 Y C -0.270 175.567 175.900 -0.104 0.000 0.976 273 Y CA -0.698 57.262 58.100 -0.233 0.000 1.040 273 Y CB 2.570 40.909 38.460 -0.200 0.000 1.228 273 Y HN 0.741 nan 8.280 nan 0.000 0.451 274 T N 4.210 118.413 114.554 -0.586 0.000 2.923 274 T HA 0.356 4.709 4.350 0.005 0.000 0.311 274 T C -0.585 173.850 174.700 -0.441 0.000 1.183 274 T CA -0.483 61.399 62.100 -0.363 0.000 1.020 274 T CB 1.469 70.242 68.868 -0.159 0.000 1.165 274 T HN 0.849 nan 8.240 nan 0.000 0.482 275 E N 1.571 121.643 120.200 -0.214 0.000 2.603 275 E HA 0.167 4.520 4.350 0.005 0.000 0.211 275 E C -0.870 175.697 176.600 -0.055 0.000 0.995 275 E CA -0.331 55.997 56.400 -0.119 0.000 0.990 275 E CB 0.596 30.284 29.700 -0.020 0.000 1.036 275 E HN 0.500 nan 8.360 nan 0.000 0.475 276 D N 1.969 122.334 120.400 -0.058 0.000 2.264 276 D HA 0.058 4.701 4.640 0.005 0.000 0.250 276 D C -0.097 176.184 176.300 -0.032 0.000 1.113 276 D CA -0.020 53.957 54.000 -0.040 0.000 0.871 276 D CB 0.895 41.666 40.800 -0.047 0.000 1.167 276 D HN -0.034 nan 8.370 nan 0.000 0.447 277 E N 2.198 122.387 120.200 -0.018 0.000 2.053 277 E HA 0.077 4.430 4.350 0.005 0.000 0.297 277 E C 0.445 177.030 176.600 -0.025 0.000 1.173 277 E CA -0.071 56.329 56.400 0.001 0.000 1.219 277 E CB -0.417 29.286 29.700 0.004 0.000 1.103 277 E HN 0.468 nan 8.360 nan 0.000 0.476 278 I N -1.531 119.003 120.570 -0.060 0.000 3.244 278 I HA 0.490 4.662 4.170 0.005 0.000 0.314 278 I C 0.323 176.288 176.117 -0.253 0.000 1.043 278 I CA -1.026 60.150 61.300 -0.206 0.000 1.099 278 I CB 0.883 38.663 38.000 -0.367 0.000 1.449 278 I HN -0.056 nan 8.210 nan 0.000 0.625 279 V N -1.143 118.498 119.914 -0.456 0.000 3.181 279 V HA 0.422 4.544 4.120 0.005 0.000 0.308 279 V C 1.016 176.659 176.094 -0.752 0.000 1.214 279 V CA -0.029 61.992 62.300 -0.464 0.000 1.053 279 V CB 0.931 32.668 31.823 -0.143 0.000 1.069 279 V HN 1.018 nan 8.190 nan 0.000 0.441 280 S N 0.802 116.211 115.700 -0.485 0.000 2.387 280 S HA -0.232 4.241 4.470 0.005 0.000 0.230 280 S C 1.868 176.295 174.600 -0.289 0.000 1.035 280 S CA 2.171 60.167 58.200 -0.340 0.000 1.014 280 S CB -1.133 62.089 63.200 0.037 0.000 0.836 280 S HN 1.918 nan 8.310 nan 0.000 0.466 281 S N 1.697 117.268 115.700 -0.216 0.000 2.453 281 S HA -0.058 4.415 4.470 0.005 0.000 0.231 281 S C 1.203 175.693 174.600 -0.184 0.000 1.005 281 S CA 0.856 58.961 58.200 -0.158 0.000 0.949 281 S CB -0.552 62.583 63.200 -0.109 0.000 0.774 281 S HN 0.477 nan 8.310 nan 0.000 0.510 282 D N 1.664 121.904 120.400 -0.267 0.000 2.378 282 D HA -0.002 4.641 4.640 0.005 0.000 0.222 282 D C 1.703 177.867 176.300 -0.227 0.000 0.980 282 D CA 1.069 54.920 54.000 -0.249 0.000 0.907 282 D CB 0.311 40.925 40.800 -0.310 0.000 0.899 282 D HN 0.626 nan 8.370 nan 0.000 0.527 283 V N -2.994 116.779 119.914 -0.235 0.000 3.477 283 V HA 0.178 4.301 4.120 0.005 0.000 0.297 283 V C 0.686 176.739 176.094 -0.068 0.000 1.433 283 V CA -0.387 61.834 62.300 -0.132 0.000 1.052 283 V CB 0.151 31.905 31.823 -0.114 0.000 0.895 283 V HN -0.242 nan 8.190 nan 0.000 0.438 284 V N 3.477 123.337 119.914 -0.090 0.000 2.506 284 V HA 0.454 4.577 4.120 0.005 0.000 0.296 284 V C 1.725 177.793 176.094 -0.044 0.000 1.004 284 V CA 1.708 63.969 62.300 -0.065 0.000 1.150 284 V CB -0.509 31.271 31.823 -0.072 0.000 0.911 284 V HN 1.032 nan 8.190 nan 0.000 0.476 285 G N 3.982 112.767 108.800 -0.024 0.000 2.194 285 G HA2 -0.244 3.718 3.960 0.005 0.000 0.236 285 G HA3 -0.244 3.718 3.960 0.005 0.000 0.236 285 G C 0.181 175.072 174.900 -0.016 0.000 0.987 285 G CA 0.126 45.214 45.100 -0.020 0.000 0.635 285 G HN 0.918 nan 8.290 nan 0.000 0.520 286 M N 0.793 120.395 119.600 0.003 0.000 2.240 286 M HA 0.612 5.095 4.480 0.005 0.000 0.333 286 M C 1.360 177.667 176.300 0.012 0.000 1.110 286 M CA 1.010 56.317 55.300 0.011 0.000 1.173 286 M CB 0.940 33.590 32.600 0.083 0.000 1.458 286 M HN 0.435 nan 8.290 nan 0.000 0.458 287 T N -1.477 113.031 114.554 -0.076 0.000 3.054 287 T HA 0.264 4.617 4.350 0.005 0.000 0.255 287 T C -0.014 174.653 174.700 -0.056 0.000 1.035 287 T CA -0.329 61.721 62.100 -0.083 0.000 0.941 287 T CB -0.558 68.226 68.868 -0.140 0.000 1.026 287 T HN 0.668 nan 8.240 nan 0.000 0.533 288 Y N 1.211 121.567 120.300 0.093 0.000 2.411 288 Y HA 0.447 5.000 4.550 0.006 0.000 0.333 288 Y C 1.970 177.975 175.900 0.176 0.000 1.186 288 Y CA -0.330 57.855 58.100 0.141 0.000 1.381 288 Y CB 0.711 39.266 38.460 0.158 0.000 1.273 288 Y HN 0.172 nan 8.280 nan 0.000 0.546 289 G N 0.805 109.827 108.800 0.370 0.000 2.484 289 G HA2 -0.033 3.929 3.960 0.005 0.000 0.218 289 G HA3 -0.033 3.929 3.960 0.005 0.000 0.218 289 G C 0.130 175.219 174.900 0.316 0.000 1.130 289 G CA 0.769 46.051 45.100 0.303 0.000 0.784 289 G HN 0.457 nan 8.290 nan 0.000 0.543 290 S N -1.252 114.683 115.700 0.392 0.000 2.563 290 S HA 0.465 4.938 4.470 0.005 0.000 0.279 290 S C -2.039 172.798 174.600 0.396 0.000 1.155 290 S CA -0.703 57.736 58.200 0.398 0.000 0.928 290 S CB 1.400 64.830 63.200 0.383 0.000 1.107 290 S HN 0.293 nan 8.310 nan 0.000 0.462 291 L N 5.724 127.131 121.223 0.306 0.000 2.324 291 L HA 0.635 4.978 4.340 0.005 0.000 0.274 291 L C -0.815 176.145 176.870 0.150 0.000 1.012 291 L CA -0.477 54.428 54.840 0.109 0.000 0.859 291 L CB 0.497 42.630 42.059 0.123 0.000 1.224 291 L HN 0.726 nan 8.230 nan 0.000 0.429 292 F N 3.954 123.842 119.950 -0.104 0.000 2.608 292 F HA 0.169 4.699 4.527 0.005 0.000 0.380 292 F C 0.506 176.229 175.800 -0.128 0.000 1.083 292 F CA 0.454 58.424 58.000 -0.049 0.000 1.266 292 F CB 0.439 39.392 39.000 -0.078 0.000 1.076 292 F HN 0.569 nan 8.300 nan 0.000 0.574 293 D N 5.380 125.337 120.400 -0.737 0.000 2.472 293 D HA 0.316 4.959 4.640 0.005 0.000 0.234 293 D C 0.620 176.561 176.300 -0.598 0.000 1.088 293 D CA -0.032 53.695 54.000 -0.455 0.000 0.882 293 D CB 1.254 41.941 40.800 -0.189 0.000 1.037 293 D HN 0.664 nan 8.370 nan 0.000 0.520 294 A N 2.567 125.169 122.820 -0.363 0.000 2.125 294 A HA -0.138 4.185 4.320 0.005 0.000 0.219 294 A C 1.973 179.520 177.584 -0.060 0.000 1.156 294 A CA 1.859 53.862 52.037 -0.056 0.000 0.671 294 A CB -0.588 18.436 19.000 0.038 0.000 0.794 294 A HN 0.599 nan 8.150 nan 0.000 0.459 295 T N -3.067 111.425 114.554 -0.102 0.000 3.035 295 T HA -0.062 4.291 4.350 0.005 0.000 0.268 295 T C 1.490 176.151 174.700 -0.064 0.000 1.109 295 T CA 1.326 63.397 62.100 -0.049 0.000 1.119 295 T CB -0.208 68.645 68.868 -0.024 0.000 0.900 295 T HN 0.605 nan 8.240 nan 0.000 0.503 296 Q N 0.803 120.524 119.800 -0.132 0.000 2.319 296 Q HA 0.158 4.501 4.340 0.005 0.000 0.202 296 Q C -0.056 175.873 176.000 -0.119 0.000 0.896 296 Q CA -0.082 55.637 55.803 -0.141 0.000 0.942 296 Q CB 0.431 29.040 28.738 -0.215 0.000 1.083 296 Q HN 0.403 nan 8.270 nan 0.000 0.510 297 T N 2.184 116.691 114.554 -0.078 0.000 2.867 297 T HA 0.141 4.494 4.350 0.005 0.000 0.297 297 T C -0.005 174.694 174.700 -0.001 0.000 0.989 297 T CA 0.557 62.660 62.100 0.004 0.000 1.159 297 T CB 0.362 69.304 68.868 0.124 0.000 0.928 297 T HN 0.107 nan 8.240 nan 0.000 0.538 298 R N 1.946 122.440 120.500 -0.010 0.000 2.686 298 R HA 0.660 5.003 4.340 0.005 0.000 0.286 298 R C -1.464 174.824 176.300 -0.020 0.000 0.969 298 R CA -0.834 55.257 56.100 -0.015 0.000 0.898 298 R CB 2.248 32.533 30.300 -0.024 0.000 1.183 298 R HN 0.354 nan 8.270 nan 0.000 0.456 299 V N 3.690 123.591 119.914 -0.021 0.000 2.482 299 V HA 0.304 4.426 4.120 0.005 0.000 0.295 299 V C -0.650 175.429 176.094 -0.024 0.000 1.026 299 V CA -0.737 61.544 62.300 -0.031 0.000 0.856 299 V CB 1.659 33.458 31.823 -0.040 0.000 1.001 299 V HN 0.673 nan 8.190 nan 0.000 0.424 300 M N 4.865 124.450 119.600 -0.025 0.000 2.113 300 M HA 0.550 5.033 4.480 0.005 0.000 0.352 300 M C -0.274 176.015 176.300 -0.019 0.000 1.170 300 M CA 0.604 55.892 55.300 -0.019 0.000 1.053 300 M CB 1.161 33.750 32.600 -0.018 0.000 1.601 300 M HN 0.518 nan 8.290 nan 0.000 0.459 301 S N 3.988 119.679 115.700 -0.014 0.000 2.552 301 S HA 0.753 5.225 4.470 0.005 0.000 0.314 301 S C -1.246 173.349 174.600 -0.008 0.000 1.099 301 S CA -0.734 57.459 58.200 -0.012 0.000 1.070 301 S CB 1.311 64.505 63.200 -0.011 0.000 0.998 301 S HN 0.556 nan 8.310 nan 0.000 0.474 302 V N 3.585 123.494 119.914 -0.007 0.000 2.380 302 V HA 0.673 4.796 4.120 0.005 0.000 0.286 302 V C 0.920 177.012 176.094 -0.004 0.000 1.015 302 V CA 0.135 62.432 62.300 -0.005 0.000 0.834 302 V CB 0.420 32.240 31.823 -0.005 0.000 1.009 302 V HN 1.176 nan 8.190 nan 0.000 0.428 303 G N 5.088 113.887 108.800 -0.002 0.000 2.596 303 G HA2 -0.297 3.665 3.960 0.005 0.000 0.295 303 G HA3 -0.297 3.665 3.960 0.005 0.000 0.295 303 G C 0.399 175.299 174.900 -0.001 0.000 1.240 303 G CA 0.700 45.800 45.100 -0.001 0.000 0.985 303 G HN 0.634 nan 8.290 nan 0.000 0.555 304 D N 1.870 122.271 120.400 0.000 0.000 2.363 304 D HA 0.098 4.741 4.640 0.005 0.000 0.226 304 D C 1.289 177.589 176.300 -0.000 0.000 1.020 304 D CA 0.614 54.615 54.000 0.001 0.000 0.892 304 D CB 0.001 40.803 40.800 0.003 0.000 0.900 304 D HN 0.420 nan 8.370 nan 0.000 0.531 305 R N 1.034 121.532 120.500 -0.003 0.000 2.265 305 R HA 0.413 4.756 4.340 0.005 0.000 0.328 305 R C -0.070 176.224 176.300 -0.010 0.000 0.969 305 R CA -0.407 55.690 56.100 -0.005 0.000 0.832 305 R CB 1.509 31.806 30.300 -0.004 0.000 1.139 305 R HN 0.057 nan 8.270 nan 0.000 0.457 306 Q N 2.496 122.288 119.800 -0.014 0.000 2.306 306 Q HA 0.518 4.860 4.340 0.005 0.000 0.265 306 Q C -0.727 175.258 176.000 -0.026 0.000 1.022 306 Q CA -0.834 54.956 55.803 -0.023 0.000 0.853 306 Q CB 2.696 31.414 28.738 -0.034 0.000 1.327 306 Q HN 0.356 nan 8.270 nan 0.000 0.449 307 L N 2.000 123.206 121.223 -0.028 0.000 2.333 307 L HA 0.557 4.899 4.340 0.005 0.000 0.280 307 L C -1.127 175.719 176.870 -0.039 0.000 1.004 307 L CA -0.988 53.834 54.840 -0.029 0.000 0.820 307 L CB 1.911 43.957 42.059 -0.022 0.000 1.247 307 L HN 0.373 nan 8.230 nan 0.000 0.416 308 V N 4.168 124.054 119.914 -0.047 0.000 2.384 308 V HA 0.380 4.503 4.120 0.005 0.000 0.287 308 V C -0.126 175.949 176.094 -0.033 0.000 1.020 308 V CA -0.711 61.554 62.300 -0.057 0.000 0.850 308 V CB 1.842 33.603 31.823 -0.105 0.000 0.987 308 V HN 0.604 nan 8.190 nan 0.000 0.436 309 K N 4.397 124.782 120.400 -0.025 0.000 2.244 309 K HA 0.808 5.131 4.320 0.005 0.000 0.260 309 K C -0.946 175.650 176.600 -0.008 0.000 0.951 309 K CA -0.475 55.799 56.287 -0.021 0.000 0.826 309 K CB 2.006 34.485 32.500 -0.035 0.000 1.108 309 K HN 0.614 nan 8.250 nan 0.000 0.433 310 V N -0.541 119.374 119.914 0.003 0.000 3.141 310 V HA 0.982 5.105 4.120 0.005 0.000 0.312 310 V C -1.143 174.877 176.094 -0.124 0.000 1.157 310 V CA -1.018 61.278 62.300 -0.007 0.000 1.041 310 V CB 1.549 33.518 31.823 0.244 0.000 1.071 310 V HN 0.874 nan 8.190 nan 0.000 0.441 311 A N 0.721 123.351 122.820 -0.316 0.000 2.520 311 A HA 1.027 5.349 4.320 0.005 0.000 0.298 311 A C -0.482 176.834 177.584 -0.446 0.000 1.051 311 A CA -0.216 51.609 52.037 -0.353 0.000 0.690 311 A CB 1.683 20.435 19.000 -0.413 0.000 1.281 311 A HN 2.500 nan 8.150 nan 0.000 0.402 312 A N 1.037 123.695 122.820 -0.269 0.000 2.381 312 A HA 0.665 4.988 4.320 0.005 0.000 0.299 312 A C -1.161 176.420 177.584 -0.005 0.000 1.049 312 A CA -0.428 51.550 52.037 -0.099 0.000 0.715 312 A CB 0.428 19.519 19.000 0.151 0.000 1.222 312 A HN 0.842 nan 8.150 nan 0.000 0.428 313 W N 1.308 122.671 121.300 0.105 0.000 2.184 313 W HA 0.528 5.186 4.660 -0.004 0.000 0.338 313 W C -0.079 176.638 176.519 0.330 0.000 1.257 313 W CA 0.743 58.181 57.345 0.156 0.000 1.243 313 W CB 0.694 30.179 29.460 0.042 0.000 1.122 313 W HN 0.697 nan 8.180 nan 0.000 0.585 314 Y N -0.597 119.886 120.300 0.304 0.000 2.474 314 Y HA 0.234 4.786 4.550 0.003 0.000 0.326 314 Y C -1.162 174.815 175.900 0.127 0.000 1.160 314 Y CA -2.501 55.717 58.100 0.197 0.000 1.056 314 Y CB 0.335 38.883 38.460 0.147 0.000 1.330 314 Y HN 0.318 nan 8.280 nan 0.000 0.447 315 D N 2.868 123.338 120.400 0.116 0.000 2.359 315 D HA 0.059 4.702 4.640 0.005 0.000 0.250 315 D C 0.658 176.975 176.300 0.028 0.000 1.264 315 D CA 0.238 54.231 54.000 -0.010 0.000 0.911 315 D CB 0.185 41.003 40.800 0.030 0.000 1.056 315 D HN 0.837 nan 8.370 nan 0.000 0.499 316 N N 2.614 121.214 118.700 -0.167 0.000 2.513 316 N HA -0.196 4.547 4.740 0.005 0.000 0.187 316 N C 0.893 176.466 175.510 0.104 0.000 1.056 316 N CA 1.047 54.081 53.050 -0.027 0.000 0.907 316 N CB 0.164 38.467 38.487 -0.307 0.000 0.954 316 N HN 0.489 nan 8.380 nan 0.000 0.445 317 E N -0.156 120.082 120.200 0.063 0.000 2.033 317 E HA -0.019 4.333 4.350 0.005 0.000 0.194 317 E C 1.626 178.307 176.600 0.136 0.000 0.960 317 E CA 0.728 57.192 56.400 0.108 0.000 0.842 317 E CB -0.172 29.553 29.700 0.041 0.000 0.816 317 E HN 0.210 nan 8.360 nan 0.000 0.468 318 M N 1.122 120.772 119.600 0.083 0.000 2.229 318 M HA -0.054 4.428 4.480 0.005 0.000 0.264 318 M C 2.077 178.437 176.300 0.101 0.000 1.063 318 M CA 1.425 56.766 55.300 0.069 0.000 1.114 318 M CB -0.034 32.585 32.600 0.031 0.000 1.387 318 M HN -0.084 nan 8.290 nan 0.000 0.420 319 S N -0.830 114.967 115.700 0.162 0.000 2.368 319 S HA -0.155 4.318 4.470 0.005 0.000 0.225 319 S C 1.754 176.500 174.600 0.243 0.000 1.030 319 S CA 1.285 59.613 58.200 0.214 0.000 0.999 319 S CB -0.672 62.711 63.200 0.304 0.000 0.844 319 S HN 0.641 nan 8.310 nan 0.000 0.459 320 Y N 2.778 123.160 120.300 0.137 0.000 2.200 320 Y HA -0.125 4.427 4.550 0.004 0.000 0.290 320 Y C 2.509 178.455 175.900 0.077 0.000 1.137 320 Y CA 1.466 59.637 58.100 0.118 0.000 1.163 320 Y CB -1.097 37.445 38.460 0.136 0.000 0.988 320 Y HN 0.177 nan 8.280 nan 0.000 0.518 321 T N 0.711 115.248 114.554 -0.027 0.000 2.684 321 T HA -0.209 4.144 4.350 0.005 0.000 0.267 321 T C 2.168 176.795 174.700 -0.121 0.000 1.036 321 T CA 1.677 63.704 62.100 -0.121 0.000 1.148 321 T CB -0.850 68.007 68.868 -0.019 0.000 0.863 321 T HN 0.447 nan 8.240 nan 0.000 0.436 322 A N 1.381 124.167 122.820 -0.056 0.000 1.902 322 A HA -0.150 4.173 4.320 0.005 0.000 0.217 322 A C 2.411 179.924 177.584 -0.118 0.000 1.181 322 A CA 1.212 53.203 52.037 -0.076 0.000 0.623 322 A CB -0.525 18.452 19.000 -0.038 0.000 0.818 322 A HN 0.333 nan 8.150 nan 0.000 0.443 323 Q N -0.984 118.776 119.800 -0.067 0.000 2.079 323 Q HA -0.130 4.213 4.340 0.005 0.000 0.200 323 Q C 2.126 178.044 176.000 -0.136 0.000 0.974 323 Q CA 1.221 56.992 55.803 -0.054 0.000 0.840 323 Q CB -0.536 28.253 28.738 0.083 0.000 0.898 323 Q HN 0.560 nan 8.270 nan 0.000 0.430 324 L N 0.037 121.126 121.223 -0.222 0.000 2.042 324 L HA -0.163 4.180 4.340 0.005 0.000 0.210 324 L C 2.334 179.101 176.870 -0.172 0.000 1.076 324 L CA 1.222 55.921 54.840 -0.235 0.000 0.749 324 L CB -0.558 41.271 42.059 -0.384 0.000 0.893 324 L HN -0.022 nan 8.230 nan 0.000 0.432 325 V N -0.758 119.047 119.914 -0.183 0.000 2.427 325 V HA -0.257 3.866 4.120 0.005 0.000 0.248 325 V C 2.603 178.560 176.094 -0.228 0.000 1.051 325 V CA 1.625 63.824 62.300 -0.167 0.000 1.048 325 V CB -0.602 31.132 31.823 -0.147 0.000 0.666 325 V HN 0.424 nan 8.190 nan 0.000 0.456 326 R N -0.294 119.986 120.500 -0.366 0.000 2.081 326 R HA -0.132 4.210 4.340 0.005 0.000 0.235 326 R C 2.384 178.350 176.300 -0.556 0.000 1.131 326 R CA 1.901 57.574 56.100 -0.712 0.000 0.960 326 R CB -0.671 28.818 30.300 -1.352 0.000 0.856 326 R HN 0.467 nan 8.270 nan 0.000 0.436 327 T N 1.655 116.072 114.554 -0.229 0.000 2.821 327 T HA -0.091 4.262 4.350 0.005 0.000 0.267 327 T C 1.652 176.407 174.700 0.092 0.000 1.046 327 T CA 0.785 62.950 62.100 0.107 0.000 1.139 327 T CB -0.147 68.806 68.868 0.141 0.000 0.871 327 T HN 0.051 nan 8.240 nan 0.000 0.454 328 L N 1.858 123.073 121.223 -0.014 0.000 1.994 328 L HA 0.087 4.430 4.340 0.005 0.000 0.208 328 L C 2.615 179.484 176.870 -0.002 0.000 1.071 328 L CA 2.010 56.841 54.840 -0.014 0.000 0.745 328 L CB -1.388 40.635 42.059 -0.060 0.000 0.892 328 L HN 0.213 nan 8.230 nan 0.000 0.431 329 A N -1.279 121.521 122.820 -0.034 0.000 1.865 329 A HA -0.331 3.992 4.320 0.005 0.000 0.217 329 A C 2.361 179.980 177.584 0.058 0.000 1.191 329 A CA 2.084 54.111 52.037 -0.018 0.000 0.623 329 A CB -1.430 17.534 19.000 -0.060 0.000 0.826 329 A HN 0.628 nan 8.150 nan 0.000 0.444 330 Y N -0.421 119.883 120.300 0.007 0.000 2.165 330 Y HA -0.195 4.358 4.550 0.005 0.000 0.286 330 Y C 2.104 178.047 175.900 0.072 0.000 1.155 330 Y CA 1.955 60.111 58.100 0.093 0.000 1.164 330 Y CB -0.268 38.337 38.460 0.241 0.000 0.978 330 Y HN 0.256 nan 8.280 nan 0.000 0.513 331 L N 0.168 121.495 121.223 0.174 0.000 2.093 331 L HA -0.083 4.260 4.340 0.005 0.000 0.208 331 L C 2.440 179.303 176.870 -0.011 0.000 1.085 331 L CA 2.003 56.894 54.840 0.086 0.000 0.755 331 L CB -1.239 40.884 42.059 0.107 0.000 0.904 331 L HN 0.265 nan 8.230 nan 0.000 0.435 332 A N -1.197 121.612 122.820 -0.018 0.000 2.067 332 A HA -0.127 4.196 4.320 0.005 0.000 0.219 332 A C 1.470 179.017 177.584 -0.062 0.000 1.158 332 A CA 1.140 53.153 52.037 -0.041 0.000 0.661 332 A CB -0.488 18.487 19.000 -0.041 0.000 0.801 332 A HN 0.590 nan 8.150 nan 0.000 0.452 333 E N -0.167 119.975 120.200 -0.095 0.000 2.598 333 E HA 0.504 4.856 4.350 0.005 0.000 0.233 333 E C -0.848 175.655 176.600 -0.163 0.000 1.173 333 E CA -0.173 56.156 56.400 -0.117 0.000 1.473 333 E CB 0.129 29.760 29.700 -0.115 0.000 1.398 333 E HN 0.487 nan 8.360 nan 0.000 0.431 334 L N 0.000 121.148 121.223 -0.125 0.000 2.949 334 L HA 0.000 4.343 4.340 0.005 0.000 0.249 334 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 334 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502