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 1okj_1_C DATA FIRST_RESID -1 DATA SEQUENCE GLRILAIDTA TEAcSVALWN DGTVNAHFEL cPREHTQRIL PMVQDILTTS DATA SEQUENCE GTSLTDINAL AYGRGPGSFT GVRIGIGIAQ GLALGAELPM IGVSTLMTMA DATA SEQUENCE QGAWRKNGAT RVLAAIDARM GEVYWAEYQR DENGIWHGEE TEAVLKPEIV DATA SEQUENCE HERMQQLSGE WVTVGTGWQA WPDLGKESGL VLRDGEVLLP AAEDMLPIAC DATA SEQUENCE QMFAEGKTVA VEHAEPVYL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.958 174.900 0.096 0.000 0.946 -1 G CA 0.000 45.148 45.100 0.079 0.000 0.502 0 L N 0.567 121.876 121.223 0.142 0.000 2.278 0 L HA 0.726 5.066 4.340 -0.000 0.000 0.287 0 L C 0.327 177.309 176.870 0.186 0.000 1.072 0 L CA -0.364 54.556 54.840 0.134 0.000 0.819 0 L CB 0.268 42.416 42.059 0.148 0.000 1.176 0 L HN 0.496 nan 8.230 nan 0.000 0.435 1 R N 6.073 126.613 120.500 0.067 0.000 2.409 1 R HA 0.629 4.969 4.340 -0.000 0.000 0.313 1 R C -1.173 175.119 176.300 -0.013 0.000 0.953 1 R CA -0.444 55.707 56.100 0.085 0.000 0.849 1 R CB 1.472 31.796 30.300 0.040 0.000 1.171 1 R HN 0.622 nan 8.270 nan 0.000 0.458 2 I N 4.382 124.979 120.570 0.045 0.000 2.436 2 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 2 I C -1.035 175.098 176.117 0.027 0.000 1.010 2 I CA -1.108 60.164 61.300 -0.046 0.000 1.098 2 I CB 1.951 39.871 38.000 -0.132 0.000 1.266 2 I HN 0.302 nan 8.210 nan 0.000 0.434 3 L N 7.111 128.335 121.223 0.002 0.000 2.296 3 L HA 0.843 5.183 4.340 -0.000 0.000 0.286 3 L C -0.389 176.497 176.870 0.026 0.000 1.023 3 L CA 0.008 54.865 54.840 0.027 0.000 0.812 3 L CB 1.303 43.376 42.059 0.024 0.000 1.223 3 L HN 0.683 nan 8.230 nan 0.000 0.421 4 A N 6.576 129.420 122.820 0.039 0.000 2.386 4 A HA 0.855 5.175 4.320 -0.000 0.000 0.311 4 A C -0.878 176.737 177.584 0.051 0.000 1.068 4 A CA -0.558 51.502 52.037 0.037 0.000 0.743 4 A CB 1.093 20.108 19.000 0.024 0.000 1.258 4 A HN 0.916 nan 8.150 nan 0.000 0.429 5 I N -1.221 119.383 120.570 0.057 0.000 2.969 5 I HA 0.931 5.101 4.170 -0.000 0.000 0.307 5 I C -1.491 174.659 176.117 0.056 0.000 1.149 5 I CA -0.748 60.585 61.300 0.055 0.000 1.008 5 I CB 2.575 40.605 38.000 0.050 0.000 1.232 5 I HN 0.579 nan 8.210 nan 0.000 0.435 6 D N 1.832 122.255 120.400 0.039 0.000 2.837 6 D HA 0.543 5.183 4.640 -0.000 0.000 0.220 6 D C -0.428 175.878 176.300 0.010 0.000 1.236 6 D CA -0.023 53.997 54.000 0.033 0.000 0.838 6 D CB 2.300 43.121 40.800 0.036 0.000 1.647 6 D HN 0.854 nan 8.370 nan 0.000 0.486 7 T N -0.013 114.548 114.554 0.012 0.000 3.594 7 T HA 0.388 4.738 4.350 -0.000 0.000 0.315 7 T C 1.379 176.085 174.700 0.009 0.000 0.912 7 T CA 0.315 62.416 62.100 0.000 0.000 0.985 7 T CB 0.093 68.960 68.868 -0.001 0.000 1.201 7 T HN 0.336 nan 8.240 nan 0.000 0.569 8 A N 2.184 125.012 122.820 0.013 0.000 1.978 8 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 8 A C 1.764 179.369 177.584 0.035 0.000 1.170 8 A CA 1.815 53.859 52.037 0.012 0.000 0.636 8 A CB -0.835 18.166 19.000 0.000 0.000 0.810 8 A HN 0.861 nan 8.150 nan 0.000 0.448 9 T N -4.950 109.627 114.554 0.039 0.000 2.644 9 T HA 0.395 4.745 4.350 -0.000 0.000 0.253 9 T C 0.843 175.563 174.700 0.034 0.000 0.910 9 T CA 0.183 62.316 62.100 0.054 0.000 1.066 9 T CB 0.913 69.825 68.868 0.074 0.000 1.484 9 T HN 0.156 nan 8.240 nan 0.000 0.560 10 E N 0.202 120.424 120.200 0.036 0.000 2.204 10 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 10 E C 1.003 177.586 176.600 -0.029 0.000 0.989 10 E CA 0.356 56.763 56.400 0.011 0.000 0.824 10 E CB -0.348 29.367 29.700 0.024 0.000 0.756 10 E HN 0.745 nan 8.360 nan 0.000 0.477 11 A N 0.343 123.149 122.820 -0.023 0.000 2.425 11 A HA 0.154 4.474 4.320 -0.000 0.000 0.242 11 A C -0.426 177.032 177.584 -0.211 0.000 1.077 11 A CA -0.129 51.812 52.037 -0.159 0.000 0.781 11 A CB 0.657 19.655 19.000 -0.003 0.000 1.020 11 A HN 0.353 nan 8.150 nan 0.000 0.494 12 c N 2.353 120.713 118.600 -0.400 0.000 2.455 12 c HA 0.732 5.302 4.570 -0.000 0.000 0.321 12 c C 0.151 174.059 174.090 -0.303 0.000 1.102 12 c CA 0.110 56.281 56.329 -0.264 0.000 1.413 12 c CB -0.717 41.664 42.510 -0.215 0.000 1.952 12 c HN 1.108 nan 8.230 nan 0.000 0.428 13 S N 3.611 119.229 115.700 -0.137 0.000 2.618 13 S HA 0.939 5.409 4.470 -0.000 0.000 0.277 13 S C -1.381 173.248 174.600 0.049 0.000 1.138 13 S CA -0.643 57.543 58.200 -0.024 0.000 0.844 13 S CB 1.728 64.991 63.200 0.105 0.000 1.127 13 S HN 0.529 nan 8.310 nan 0.000 0.474 14 V N 0.166 120.140 119.914 0.099 0.000 2.932 14 V HA 0.940 5.060 4.120 -0.000 0.000 0.307 14 V C -0.439 175.714 176.094 0.099 0.000 1.147 14 V CA -0.233 62.124 62.300 0.095 0.000 0.951 14 V CB 1.518 33.402 31.823 0.101 0.000 1.031 14 V HN 1.542 nan 8.190 nan 0.000 0.426 15 A N 3.929 126.795 122.820 0.077 0.000 2.574 15 A HA 0.906 5.226 4.320 -0.000 0.000 0.297 15 A C -1.851 175.774 177.584 0.067 0.000 1.062 15 A CA -0.460 51.615 52.037 0.063 0.000 0.686 15 A CB 1.967 21.014 19.000 0.078 0.000 1.285 15 A HN 0.870 nan 8.150 nan 0.000 0.403 16 L N 2.362 123.621 121.223 0.059 0.000 2.385 16 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 16 L C -1.390 175.550 176.870 0.117 0.000 0.990 16 L CA -0.590 54.296 54.840 0.077 0.000 0.821 16 L CB 1.582 43.663 42.059 0.037 0.000 1.279 16 L HN 0.908 nan 8.230 nan 0.000 0.412 17 W N 6.776 128.057 121.300 -0.032 0.000 2.283 17 W HA 0.284 4.944 4.660 -0.000 0.000 0.317 17 W C -1.104 175.394 176.519 -0.034 0.000 1.042 17 W CA -0.595 56.732 57.345 -0.029 0.000 1.348 17 W CB 1.055 30.495 29.460 -0.033 0.000 1.216 17 W HN 0.675 nan 8.180 nan 0.000 0.404 18 N N 5.938 124.513 118.700 -0.208 0.000 3.114 18 N HA 0.023 4.763 4.740 -0.000 0.000 0.289 18 N C -0.798 174.570 175.510 -0.236 0.000 1.519 18 N CA -0.052 52.921 53.050 -0.128 0.000 1.026 18 N CB -0.107 38.325 38.487 -0.093 0.000 1.306 18 N HN 0.330 nan 8.380 nan 0.000 0.495 19 D N 1.736 122.003 120.400 -0.222 0.000 2.800 19 D HA -0.138 4.502 4.640 -0.000 0.000 0.248 19 D C 1.003 177.068 176.300 -0.391 0.000 1.091 19 D CA 1.246 55.163 54.000 -0.137 0.000 0.746 19 D CB -1.308 39.460 40.800 -0.054 0.000 1.062 19 D HN 0.862 nan 8.370 nan 0.000 0.431 20 G N -0.925 107.262 108.800 -1.021 0.000 2.284 20 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.247 20 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.247 20 G C 0.532 174.896 174.900 -0.893 0.000 1.012 20 G CA 0.627 45.116 45.100 -1.018 0.000 0.618 20 G HN 0.527 nan 8.290 nan 0.000 0.521 21 T N 1.618 115.765 114.554 -0.679 0.000 2.743 21 T HA 0.538 4.888 4.350 -0.000 0.000 0.293 21 T C 0.204 174.666 174.700 -0.397 0.000 0.945 21 T CA -0.210 61.640 62.100 -0.416 0.000 1.030 21 T CB 2.204 70.921 68.868 -0.251 0.000 0.912 21 T HN 0.369 nan 8.240 nan 0.000 0.483 22 V N 4.910 124.659 119.914 -0.275 0.000 2.432 22 V HA 0.396 4.516 4.120 -0.000 0.000 0.275 22 V C 0.174 176.208 176.094 -0.101 0.000 1.043 22 V CA -0.717 61.499 62.300 -0.141 0.000 0.925 22 V CB 1.223 33.014 31.823 -0.053 0.000 0.985 22 V HN 0.758 nan 8.190 nan 0.000 0.466 23 N N 3.830 122.483 118.700 -0.079 0.000 2.448 23 N HA 0.760 5.500 4.740 -0.000 0.000 0.279 23 N C -0.747 174.695 175.510 -0.114 0.000 1.025 23 N CA -0.024 52.963 53.050 -0.105 0.000 0.898 23 N CB 1.826 40.260 38.487 -0.088 0.000 1.303 23 N HN 0.860 nan 8.380 nan 0.000 0.495 24 A N 2.276 124.981 122.820 -0.193 0.000 2.569 24 A HA 0.753 5.073 4.320 -0.000 0.000 0.290 24 A C -1.629 175.741 177.584 -0.356 0.000 1.136 24 A CA -0.550 51.385 52.037 -0.169 0.000 0.710 24 A CB 1.408 20.397 19.000 -0.018 0.000 1.303 24 A HN 0.708 nan 8.150 nan 0.000 0.413 25 H N -0.956 118.167 119.070 0.088 0.000 2.930 25 H HA 0.634 5.190 4.556 -0.000 0.000 0.371 25 H C -2.101 173.327 175.328 0.165 0.000 1.169 25 H CA -0.393 55.715 56.048 0.100 0.000 1.157 25 H CB 1.939 31.733 29.762 0.053 0.000 1.789 25 H HN 0.647 nan 8.280 nan 0.000 0.547 26 F N 1.430 121.472 119.950 0.154 0.000 2.573 26 F HA 0.412 4.939 4.527 -0.000 0.000 0.316 26 F C -0.995 174.844 175.800 0.066 0.000 1.148 26 F CA -0.237 57.815 58.000 0.086 0.000 0.940 26 F CB 1.517 40.552 39.000 0.058 0.000 1.214 26 F HN 0.526 nan 8.300 nan 0.000 0.448 27 E N 4.801 124.641 120.200 -0.601 0.000 2.460 27 E HA 0.538 4.888 4.350 -0.000 0.000 0.277 27 E C -1.666 174.630 176.600 -0.507 0.000 1.010 27 E CA -1.122 55.065 56.400 -0.356 0.000 0.838 27 E CB 2.867 32.467 29.700 -0.167 0.000 1.448 27 E HN 0.492 nan 8.360 nan 0.000 0.462 28 L N 0.621 121.708 121.223 -0.228 0.000 2.325 28 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 28 L C -0.786 176.015 176.870 -0.115 0.000 1.023 28 L CA -0.802 53.939 54.840 -0.165 0.000 0.811 28 L CB 1.488 43.511 42.059 -0.060 0.000 1.249 28 L HN 0.553 nan 8.230 nan 0.000 0.431 29 c N 2.915 121.458 118.600 -0.095 0.000 3.445 29 c HA 0.282 4.852 4.570 -0.000 0.000 0.213 29 c C -1.986 172.078 174.090 -0.043 0.000 1.319 29 c CA -1.261 55.037 56.329 -0.052 0.000 1.402 29 c CB 0.246 42.737 42.510 -0.032 0.000 1.819 29 c HN 0.507 nan 8.230 nan 0.000 0.491 30 P HA 0.133 nan 4.420 nan 0.000 0.271 30 P C 0.076 177.303 177.300 -0.123 0.000 1.244 30 P CA 0.505 63.552 63.100 -0.088 0.000 0.793 30 P CB 0.473 32.108 31.700 -0.107 0.000 0.984 31 R N 0.139 120.596 120.500 -0.071 0.000 3.610 31 R HA -0.202 4.138 4.340 -0.000 0.000 0.274 31 R C 0.012 176.391 176.300 0.132 0.000 1.123 31 R CA 0.755 56.844 56.100 -0.018 0.000 0.747 31 R CB -1.633 28.592 30.300 -0.125 0.000 1.149 31 R HN 0.524 nan 8.270 nan 0.000 0.471 32 E N -1.956 118.308 120.200 0.107 0.000 2.868 32 E HA -0.238 4.112 4.350 -0.000 0.000 0.278 32 E C -0.770 175.952 176.600 0.203 0.000 1.009 32 E CA 1.211 57.690 56.400 0.132 0.000 0.856 32 E CB -1.995 27.771 29.700 0.111 0.000 1.428 32 E HN 0.714 nan 8.360 nan 0.000 0.423 33 H N 0.771 119.835 119.070 -0.010 0.000 2.923 33 H HA 0.150 4.706 4.556 -0.000 0.000 0.251 33 H C 1.428 176.742 175.328 -0.024 0.000 1.741 33 H CA 0.561 56.600 56.048 -0.015 0.000 1.387 33 H CB 0.052 29.805 29.762 -0.015 0.000 1.740 33 H HN 0.196 nan 8.280 nan 0.000 0.544 34 T N -0.848 113.746 114.554 0.066 0.000 3.160 34 T HA -0.122 4.228 4.350 -0.000 0.000 0.257 34 T C 1.616 176.316 174.700 0.001 0.000 1.147 34 T CA 0.062 62.174 62.100 0.020 0.000 1.064 34 T CB 0.137 69.009 68.868 0.007 0.000 0.949 34 T HN 0.529 nan 8.240 nan 0.000 0.526 35 Q N 1.427 121.227 119.800 0.001 0.000 2.142 35 Q HA -0.222 4.118 4.340 -0.000 0.000 0.213 35 Q C 2.261 178.251 176.000 -0.017 0.000 1.004 35 Q CA 1.455 57.250 55.803 -0.013 0.000 0.883 35 Q CB -0.467 28.262 28.738 -0.014 0.000 0.939 35 Q HN 0.330 nan 8.270 nan 0.000 0.413 36 R N 0.381 120.870 120.500 -0.018 0.000 2.261 36 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 36 R C 2.080 178.358 176.300 -0.037 0.000 1.141 36 R CA 0.732 56.811 56.100 -0.034 0.000 1.001 36 R CB -0.525 29.747 30.300 -0.046 0.000 0.866 36 R HN 0.399 nan 8.270 nan 0.000 0.468 37 I N 0.868 121.421 120.570 -0.027 0.000 2.163 37 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 37 I C 2.295 178.406 176.117 -0.009 0.000 1.085 37 I CA 1.281 62.571 61.300 -0.017 0.000 1.347 37 I CB -0.899 37.095 38.000 -0.010 0.000 1.044 37 I HN 0.111 nan 8.210 nan 0.000 0.408 38 L N 0.901 122.116 121.223 -0.013 0.000 2.017 38 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 38 L C -0.210 176.653 176.870 -0.012 0.000 1.073 38 L CA 1.693 56.527 54.840 -0.009 0.000 0.745 38 L CB -2.090 39.961 42.059 -0.012 0.000 0.894 38 L HN 0.195 nan 8.230 nan 0.000 0.432 39 P HA -0.168 nan 4.420 nan 0.000 0.221 39 P C 1.771 179.045 177.300 -0.043 0.000 1.150 39 P CA 1.566 64.645 63.100 -0.034 0.000 0.800 39 P CB 0.033 31.705 31.700 -0.047 0.000 0.787 40 M N -0.692 118.880 119.600 -0.047 0.000 2.132 40 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 40 M C 2.195 178.537 176.300 0.070 0.000 1.065 40 M CA 1.550 56.831 55.300 -0.033 0.000 1.122 40 M CB -0.751 31.846 32.600 -0.004 0.000 1.365 40 M HN -0.209 nan 8.290 nan 0.000 0.411 41 V N 0.105 120.047 119.914 0.046 0.000 2.295 41 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 41 V C 2.307 178.429 176.094 0.046 0.000 1.049 41 V CA 2.044 64.376 62.300 0.052 0.000 1.024 41 V CB -0.810 31.032 31.823 0.031 0.000 0.648 41 V HN 0.450 nan 8.190 nan 0.000 0.447 42 Q N 0.712 120.528 119.800 0.026 0.000 2.096 42 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 42 Q C 1.799 177.817 176.000 0.031 0.000 0.982 42 Q CA 2.563 58.378 55.803 0.020 0.000 0.850 42 Q CB -0.628 28.113 28.738 0.005 0.000 0.901 42 Q HN 0.759 nan 8.270 nan 0.000 0.422 43 D N -1.055 119.369 120.400 0.040 0.000 2.097 43 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 43 D C 1.754 178.118 176.300 0.106 0.000 0.984 43 D CA 1.482 55.522 54.000 0.067 0.000 0.826 43 D CB -0.111 40.725 40.800 0.061 0.000 0.973 43 D HN 0.406 nan 8.370 nan 0.000 0.460 44 I N 0.208 120.858 120.570 0.134 0.000 2.226 44 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 44 I C 2.277 178.422 176.117 0.047 0.000 1.100 44 I CA 0.657 62.013 61.300 0.093 0.000 1.374 44 I CB -0.230 37.824 38.000 0.089 0.000 1.057 44 I HN 0.186 nan 8.210 nan 0.000 0.413 45 L N -0.081 121.168 121.223 0.043 0.000 2.017 45 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 45 L C 2.653 179.536 176.870 0.021 0.000 1.073 45 L CA 1.650 56.506 54.840 0.027 0.000 0.745 45 L CB -1.037 41.036 42.059 0.023 0.000 0.894 45 L HN 0.253 nan 8.230 nan 0.000 0.432 46 T N -1.060 113.509 114.554 0.025 0.000 2.643 46 T HA -0.192 4.158 4.350 -0.000 0.000 0.264 46 T C 1.888 176.599 174.700 0.018 0.000 1.045 46 T CA 2.074 64.186 62.100 0.019 0.000 1.155 46 T CB -0.337 68.544 68.868 0.021 0.000 0.863 46 T HN 0.325 nan 8.240 nan 0.000 0.420 47 T N 2.196 116.766 114.554 0.026 0.000 2.737 47 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 47 T C 2.322 177.024 174.700 0.004 0.000 1.040 47 T CA 1.660 63.771 62.100 0.019 0.000 1.142 47 T CB -0.443 68.444 68.868 0.031 0.000 0.861 47 T HN 0.593 nan 8.240 nan 0.000 0.456 48 S N 0.405 116.106 115.700 0.002 0.000 2.489 48 S HA 0.281 4.751 4.470 -0.000 0.000 0.228 48 S C 1.749 176.344 174.600 -0.007 0.000 0.995 48 S CA 0.606 58.800 58.200 -0.010 0.000 0.934 48 S CB -0.432 62.761 63.200 -0.011 0.000 0.771 48 S HN 0.756 nan 8.310 nan 0.000 0.522 49 G N 0.784 109.584 108.800 0.000 0.000 2.246 49 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.273 49 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.273 49 G C -0.009 174.892 174.900 0.002 0.000 1.055 49 G CA 0.382 45.483 45.100 0.001 0.000 0.851 49 G HN 0.648 nan 8.290 nan 0.000 0.500 50 T N -0.328 114.229 114.554 0.004 0.000 2.885 50 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 50 T C 0.096 174.801 174.700 0.009 0.000 1.019 50 T CA 0.228 62.332 62.100 0.006 0.000 1.010 50 T CB 1.992 70.864 68.868 0.006 0.000 1.022 50 T HN 0.697 nan 8.240 nan 0.000 0.466 51 S N 1.077 116.782 115.700 0.009 0.000 2.578 51 S HA 0.487 4.957 4.470 -0.000 0.000 0.301 51 S C 1.292 175.898 174.600 0.009 0.000 1.091 51 S CA -0.863 57.342 58.200 0.009 0.000 1.032 51 S CB 0.672 63.877 63.200 0.008 0.000 1.064 51 S HN 0.663 nan 8.310 nan 0.000 0.508 52 L N 2.296 123.525 121.223 0.009 0.000 2.127 52 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 52 L C 2.582 179.457 176.870 0.008 0.000 1.089 52 L CA 1.738 56.583 54.840 0.008 0.000 0.757 52 L CB -0.758 41.305 42.059 0.008 0.000 0.899 52 L HN 0.933 nan 8.230 nan 0.000 0.434 53 T N -5.301 109.259 114.554 0.009 0.000 3.118 53 T HA -0.066 4.284 4.350 -0.000 0.000 0.260 53 T C 1.093 175.801 174.700 0.013 0.000 1.139 53 T CA 0.597 62.703 62.100 0.011 0.000 1.085 53 T CB -0.153 68.722 68.868 0.011 0.000 0.934 53 T HN 0.239 nan 8.240 nan 0.000 0.518 54 D N 0.623 121.029 120.400 0.011 0.000 2.379 54 D HA 0.287 4.927 4.640 -0.000 0.000 0.208 54 D C 0.485 176.788 176.300 0.006 0.000 1.065 54 D CA -0.077 53.931 54.000 0.012 0.000 0.848 54 D CB 0.426 41.233 40.800 0.012 0.000 0.949 54 D HN 0.470 nan 8.370 nan 0.000 0.509 55 I N 1.589 122.158 120.570 -0.001 0.000 2.441 55 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 55 I C 0.996 177.088 176.117 -0.040 0.000 1.049 55 I CA -0.143 61.145 61.300 -0.020 0.000 1.381 55 I CB 0.903 38.894 38.000 -0.015 0.000 1.409 55 I HN -0.269 nan 8.210 nan 0.000 0.523 56 N N 3.960 122.598 118.700 -0.103 0.000 2.415 56 N HA 0.231 4.971 4.740 -0.000 0.000 0.176 56 N C -0.174 175.208 175.510 -0.212 0.000 1.042 56 N CA 0.172 53.136 53.050 -0.144 0.000 0.902 56 N CB 0.363 38.707 38.487 -0.239 0.000 0.986 56 N HN 0.703 nan 8.380 nan 0.000 0.447 57 A N -0.156 122.518 122.820 -0.244 0.000 2.605 57 A HA 0.553 4.873 4.320 -0.000 0.000 0.294 57 A C -2.022 175.509 177.584 -0.090 0.000 1.062 57 A CA -0.645 51.291 52.037 -0.168 0.000 0.682 57 A CB 0.821 19.630 19.000 -0.318 0.000 1.278 57 A HN 0.090 nan 8.150 nan 0.000 0.410 58 L N 1.813 123.032 121.223 -0.007 0.000 2.325 58 L HA 0.788 5.128 4.340 -0.000 0.000 0.281 58 L C 0.159 177.071 176.870 0.069 0.000 1.004 58 L CA -0.582 54.275 54.840 0.029 0.000 0.823 58 L CB 1.413 43.504 42.059 0.053 0.000 1.236 58 L HN 1.059 nan 8.230 nan 0.000 0.415 59 A N 4.537 127.375 122.820 0.030 0.000 2.301 59 A HA 0.625 4.945 4.320 -0.000 0.000 0.312 59 A C -1.276 176.336 177.584 0.047 0.000 1.182 59 A CA -0.322 51.705 52.037 -0.017 0.000 0.826 59 A CB 0.571 19.528 19.000 -0.071 0.000 1.134 59 A HN 0.722 nan 8.150 nan 0.000 0.501 60 Y N -0.315 119.973 120.300 -0.020 0.000 2.570 60 Y HA 0.737 5.287 4.550 -0.000 0.000 0.345 60 Y C 0.353 176.231 175.900 -0.035 0.000 1.014 60 Y CA -1.217 56.867 58.100 -0.026 0.000 1.063 60 Y CB 0.972 39.414 38.460 -0.030 0.000 1.272 60 Y HN 0.720 nan 8.280 nan 0.000 0.477 61 G N 2.790 111.648 108.800 0.097 0.000 2.372 61 G HA2 0.190 4.150 3.960 -0.000 0.000 0.286 61 G HA3 0.190 4.150 3.960 -0.000 0.000 0.286 61 G C 0.492 175.436 174.900 0.073 0.000 1.153 61 G CA -0.716 44.387 45.100 0.005 0.000 0.985 61 G HN 0.908 nan 8.290 nan 0.000 0.429 62 R N 2.647 123.111 120.500 -0.061 0.000 2.236 62 R HA 0.189 4.529 4.340 -0.000 0.000 0.208 62 R C 1.096 177.354 176.300 -0.070 0.000 1.036 62 R CA 1.262 57.363 56.100 0.001 0.000 1.001 62 R CB -0.345 29.896 30.300 -0.097 0.000 0.896 62 R HN 1.080 nan 8.270 nan 0.000 0.464 63 G N 0.489 109.232 108.800 -0.095 0.000 2.526 63 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.250 63 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.250 63 G C -2.855 171.943 174.900 -0.171 0.000 1.289 63 G CA -0.400 44.608 45.100 -0.153 0.000 0.947 63 G HN 0.183 nan 8.290 nan 0.000 0.517 64 P HA 0.537 nan 4.420 nan 0.000 0.274 64 P C 0.696 177.765 177.300 -0.384 0.000 1.237 64 P CA 1.211 63.980 63.100 -0.551 0.000 0.793 64 P CB 1.521 32.568 31.700 -1.088 0.000 0.977 65 G N -0.040 108.581 108.800 -0.297 0.000 2.593 65 G HA2 0.127 4.087 3.960 -0.000 0.000 0.103 65 G HA3 0.127 4.087 3.960 -0.000 0.000 0.103 65 G C -0.941 174.070 174.900 0.185 0.000 1.103 65 G CA -0.165 44.982 45.100 0.078 0.000 1.109 65 G HN 0.574 nan 8.290 nan 0.000 0.516 66 S N -0.005 115.774 115.700 0.132 0.000 2.505 66 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 66 S C 1.193 175.877 174.600 0.139 0.000 1.274 66 S CA 0.160 58.453 58.200 0.154 0.000 1.053 66 S CB 0.144 63.412 63.200 0.113 0.000 0.919 66 S HN 0.852 nan 8.310 nan 0.000 0.490 67 F N 4.953 124.935 119.950 0.053 0.000 2.065 67 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 67 F C 2.273 178.078 175.800 0.008 0.000 1.112 67 F CA 2.548 60.563 58.000 0.024 0.000 1.212 67 F CB -0.940 38.086 39.000 0.044 0.000 0.975 67 F HN 0.659 nan 8.300 nan 0.000 0.476 68 T N -0.056 114.694 114.554 0.327 0.000 2.737 68 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 68 T C 2.157 176.883 174.700 0.042 0.000 1.038 68 T CA 1.303 63.516 62.100 0.189 0.000 1.144 68 T CB -1.256 67.728 68.868 0.193 0.000 0.866 68 T HN 0.469 nan 8.240 nan 0.000 0.434 69 G N 1.507 110.338 108.800 0.052 0.000 2.491 69 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 69 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 69 G C 1.709 176.595 174.900 -0.023 0.000 1.180 69 G CA 1.202 46.314 45.100 0.020 0.000 0.774 69 G HN 0.420 nan 8.290 nan 0.000 0.562 70 V N 0.903 120.782 119.914 -0.059 0.000 2.255 70 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 70 V C 2.969 178.986 176.094 -0.128 0.000 1.051 70 V CA 2.396 64.640 62.300 -0.094 0.000 1.018 70 V CB -0.567 31.159 31.823 -0.161 0.000 0.641 70 V HN 0.357 nan 8.190 nan 0.000 0.445 71 R N -0.477 119.905 120.500 -0.198 0.000 2.105 71 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 71 R C 2.248 178.478 176.300 -0.116 0.000 1.135 71 R CA 1.635 57.618 56.100 -0.195 0.000 0.967 71 R CB -0.444 29.703 30.300 -0.255 0.000 0.861 71 R HN 0.458 nan 8.270 nan 0.000 0.442 72 I N 0.084 120.612 120.570 -0.070 0.000 2.179 72 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 72 I C 2.585 178.672 176.117 -0.049 0.000 1.088 72 I CA 1.499 62.773 61.300 -0.043 0.000 1.357 72 I CB -0.780 37.212 38.000 -0.014 0.000 1.051 72 I HN 0.322 nan 8.210 nan 0.000 0.409 73 G N 1.375 110.151 108.800 -0.040 0.000 2.459 73 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 73 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 73 G C 1.685 176.550 174.900 -0.058 0.000 1.183 73 G CA 0.789 45.877 45.100 -0.021 0.000 0.776 73 G HN 0.315 nan 8.290 nan 0.000 0.552 74 I N 1.334 121.828 120.570 -0.127 0.000 2.208 74 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 74 I C 3.114 179.111 176.117 -0.200 0.000 1.097 74 I CA 1.029 62.160 61.300 -0.283 0.000 1.363 74 I CB -0.661 37.123 38.000 -0.362 0.000 1.051 74 I HN 0.273 nan 8.210 nan 0.000 0.413 75 G N 1.573 110.292 108.800 -0.135 0.000 2.514 75 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 75 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 75 G C 1.657 176.511 174.900 -0.077 0.000 1.198 75 G CA 0.965 46.007 45.100 -0.097 0.000 0.780 75 G HN 0.345 nan 8.290 nan 0.000 0.565 76 I N 1.508 122.043 120.570 -0.058 0.000 2.264 76 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 76 I C 3.288 179.383 176.117 -0.037 0.000 1.111 76 I CA 1.043 62.320 61.300 -0.038 0.000 1.382 76 I CB -0.278 37.709 38.000 -0.023 0.000 1.060 76 I HN 0.271 nan 8.210 nan 0.000 0.418 77 A N 0.229 123.018 122.820 -0.051 0.000 1.898 77 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 77 A C 2.264 179.814 177.584 -0.056 0.000 1.181 77 A CA 1.469 53.483 52.037 -0.038 0.000 0.620 77 A CB -0.555 18.421 19.000 -0.039 0.000 0.819 77 A HN 0.462 nan 8.150 nan 0.000 0.442 78 Q N -0.727 119.014 119.800 -0.097 0.000 2.084 78 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 78 Q C 2.232 178.201 176.000 -0.052 0.000 0.978 78 Q CA 1.228 56.980 55.803 -0.086 0.000 0.844 78 Q CB -0.475 28.198 28.738 -0.109 0.000 0.898 78 Q HN 0.680 nan 8.270 nan 0.000 0.426 79 G N 1.005 109.777 108.800 -0.047 0.000 2.440 79 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 79 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 79 G C 1.380 176.267 174.900 -0.021 0.000 1.154 79 G CA 0.632 45.713 45.100 -0.032 0.000 0.767 79 G HN 0.188 nan 8.290 nan 0.000 0.552 80 L N 0.394 121.607 121.223 -0.017 0.000 2.141 80 L HA 0.032 4.372 4.340 -0.000 0.000 0.209 80 L C 3.205 180.074 176.870 -0.002 0.000 1.094 80 L CA 0.912 55.749 54.840 -0.006 0.000 0.763 80 L CB -0.203 41.856 42.059 0.002 0.000 0.908 80 L HN 0.328 nan 8.230 nan 0.000 0.437 81 A N -0.677 122.140 122.820 -0.006 0.000 2.081 81 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 81 A C 2.089 179.672 177.584 -0.003 0.000 1.158 81 A CA 0.324 52.362 52.037 0.001 0.000 0.724 81 A CB -0.246 18.757 19.000 0.006 0.000 0.826 81 A HN 0.244 nan 8.150 nan 0.000 0.463 82 L N 0.430 121.646 121.223 -0.013 0.000 1.989 82 L HA -0.091 4.248 4.340 -0.000 0.000 0.211 82 L C 2.466 179.332 176.870 -0.006 0.000 1.071 82 L CA 2.398 57.229 54.840 -0.014 0.000 0.749 82 L CB -1.033 41.013 42.059 -0.022 0.000 0.890 82 L HN 0.327 nan 8.230 nan 0.000 0.431 83 G N -1.278 107.519 108.800 -0.005 0.000 2.476 83 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 83 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 83 G C 1.386 176.288 174.900 0.004 0.000 1.164 83 G CA 0.838 45.937 45.100 -0.001 0.000 0.768 83 G HN 0.638 nan 8.290 nan 0.000 0.560 84 A N -0.512 122.312 122.820 0.006 0.000 2.275 84 A HA 0.403 4.723 4.320 -0.000 0.000 0.212 84 A C 0.896 178.490 177.584 0.016 0.000 1.201 84 A CA 0.937 52.981 52.037 0.011 0.000 0.843 84 A CB -0.146 18.861 19.000 0.012 0.000 0.873 84 A HN 0.467 nan 8.150 nan 0.000 0.492 85 E N -0.433 119.775 120.200 0.014 0.000 2.360 85 E HA -0.183 4.167 4.350 -0.000 0.000 0.238 85 E C -0.791 175.828 176.600 0.032 0.000 1.186 85 E CA 0.224 56.636 56.400 0.020 0.000 0.719 85 E CB -1.808 27.904 29.700 0.021 0.000 1.236 85 E HN 0.678 nan 8.360 nan 0.000 0.386 86 L N 0.238 121.479 121.223 0.030 0.000 2.426 86 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 86 L C -1.793 175.112 176.870 0.059 0.000 1.169 86 L CA -1.777 53.086 54.840 0.039 0.000 0.836 86 L CB -0.123 41.951 42.059 0.025 0.000 1.112 86 L HN -0.150 nan 8.230 nan 0.000 0.465 87 P HA 0.247 nan 4.420 nan 0.000 0.275 87 P C -0.803 176.565 177.300 0.115 0.000 1.227 87 P CA -0.053 63.117 63.100 0.117 0.000 0.781 87 P CB 0.748 32.555 31.700 0.179 0.000 0.906 88 M N 2.759 122.446 119.600 0.146 0.000 2.364 88 M HA 0.464 4.944 4.480 -0.000 0.000 0.334 88 M C -0.383 176.044 176.300 0.212 0.000 1.107 88 M CA -0.410 55.014 55.300 0.207 0.000 0.988 88 M CB 1.541 34.294 32.600 0.256 0.000 1.673 88 M HN 0.136 nan 8.290 nan 0.000 0.441 89 I N 1.762 122.400 120.570 0.114 0.000 2.382 89 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 89 I C 0.448 176.293 176.117 -0.453 0.000 1.002 89 I CA -0.686 60.580 61.300 -0.057 0.000 1.135 89 I CB 1.832 39.807 38.000 -0.042 0.000 1.288 89 I HN 0.771 nan 8.210 nan 0.000 0.448 90 G N 5.923 114.391 108.800 -0.553 0.000 2.355 90 G HA2 0.503 4.463 3.960 -0.000 0.000 0.276 90 G HA3 0.503 4.463 3.960 -0.000 0.000 0.276 90 G C -0.541 174.076 174.900 -0.471 0.000 1.198 90 G CA -0.183 44.338 45.100 -0.965 0.000 0.876 90 G HN 0.350 nan 8.290 nan 0.000 0.478 91 V N 1.978 121.623 119.914 -0.449 0.000 2.495 91 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 91 V C 0.690 176.666 176.094 -0.197 0.000 1.031 91 V CA -0.910 61.239 62.300 -0.253 0.000 0.871 91 V CB 1.612 33.309 31.823 -0.210 0.000 0.988 91 V HN 0.850 nan 8.190 nan 0.000 0.432 92 S N 3.227 118.833 115.700 -0.158 0.000 2.537 92 S HA 0.016 4.486 4.470 -0.000 0.000 0.286 92 S C 1.443 175.959 174.600 -0.140 0.000 1.299 92 S CA 0.331 58.457 58.200 -0.123 0.000 1.067 92 S CB 0.814 63.971 63.200 -0.071 0.000 0.864 92 S HN 0.865 nan 8.310 nan 0.000 0.494 93 T N 6.391 120.884 114.554 -0.102 0.000 2.746 93 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 93 T C 1.775 176.426 174.700 -0.082 0.000 1.039 93 T CA 1.577 63.631 62.100 -0.078 0.000 1.142 93 T CB -0.295 68.542 68.868 -0.051 0.000 0.866 93 T HN 0.616 nan 8.240 nan 0.000 0.444 94 L N 0.381 121.571 121.223 -0.054 0.000 2.046 94 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 94 L C 2.689 179.444 176.870 -0.192 0.000 1.077 94 L CA 1.279 56.108 54.840 -0.019 0.000 0.747 94 L CB -0.470 41.657 42.059 0.113 0.000 0.896 94 L HN 0.286 nan 8.230 nan 0.000 0.432 95 M N -0.773 118.580 119.600 -0.412 0.000 2.229 95 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 95 M C 2.126 178.000 176.300 -0.710 0.000 1.063 95 M CA 1.602 56.288 55.300 -1.022 0.000 1.114 95 M CB -0.122 31.871 32.600 -1.013 0.000 1.387 95 M HN 0.205 nan 8.290 nan 0.000 0.420 96 T N 0.853 115.173 114.554 -0.390 0.000 2.788 96 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 96 T C 1.659 176.226 174.700 -0.222 0.000 1.044 96 T CA 1.461 63.407 62.100 -0.256 0.000 1.139 96 T CB -0.145 68.641 68.868 -0.137 0.000 0.867 96 T HN 0.471 nan 8.240 nan 0.000 0.454 97 M N 0.588 120.066 119.600 -0.203 0.000 2.254 97 M HA 0.065 4.545 4.480 -0.000 0.000 0.265 97 M C 2.798 178.976 176.300 -0.204 0.000 1.066 97 M CA 0.941 56.161 55.300 -0.134 0.000 1.123 97 M CB -0.405 32.161 32.600 -0.056 0.000 1.388 97 M HN 0.290 nan 8.290 nan 0.000 0.425 98 A N 0.311 122.873 122.820 -0.430 0.000 1.858 98 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 98 A C 2.007 179.264 177.584 -0.545 0.000 1.190 98 A CA 1.995 53.631 52.037 -0.668 0.000 0.617 98 A CB -0.840 17.338 19.000 -1.370 0.000 0.827 98 A HN 0.439 nan 8.150 nan 0.000 0.443 99 Q N 0.160 119.605 119.800 -0.591 0.000 2.197 99 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 99 Q C 1.796 177.923 176.000 0.212 0.000 0.984 99 Q CA 2.278 58.120 55.803 0.065 0.000 0.869 99 Q CB -1.047 27.696 28.738 0.008 0.000 0.906 99 Q HN 0.522 nan 8.270 nan 0.000 0.426 100 G N -0.596 108.227 108.800 0.038 0.000 2.421 100 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 100 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 100 G C 1.418 176.364 174.900 0.076 0.000 1.143 100 G CA 0.672 45.802 45.100 0.051 0.000 0.784 100 G HN 0.518 nan 8.290 nan 0.000 0.541 101 A N 0.375 123.253 122.820 0.097 0.000 1.968 101 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 101 A C 2.088 179.791 177.584 0.198 0.000 1.169 101 A CA 1.342 53.449 52.037 0.117 0.000 0.638 101 A CB -0.627 18.447 19.000 0.124 0.000 0.812 101 A HN 0.613 nan 8.150 nan 0.000 0.446 102 W N 1.195 122.607 121.300 0.187 0.000 2.378 102 W HA -0.168 4.492 4.660 -0.000 0.000 0.313 102 W C 2.184 178.769 176.519 0.110 0.000 1.197 102 W CA 1.671 59.139 57.345 0.206 0.000 1.304 102 W CB -0.484 29.192 29.460 0.359 0.000 1.148 102 W HN 0.386 nan 8.180 nan 0.000 0.494 103 R N 1.090 121.639 120.500 0.083 0.000 2.103 103 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 103 R C 2.360 178.564 176.300 -0.161 0.000 1.142 103 R CA 2.377 58.441 56.100 -0.060 0.000 0.960 103 R CB -0.318 30.043 30.300 0.101 0.000 0.858 103 R HN 0.129 nan 8.270 nan 0.000 0.439 104 K N -0.802 119.540 120.400 -0.097 0.000 2.098 104 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 104 K C 1.073 177.593 176.600 -0.133 0.000 1.051 104 K CA 1.655 57.882 56.287 -0.100 0.000 0.957 104 K CB 0.142 32.606 32.500 -0.060 0.000 0.738 104 K HN 0.342 nan 8.250 nan 0.000 0.447 105 N N -1.607 117.010 118.700 -0.138 0.000 2.143 105 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 105 N C 0.228 175.613 175.510 -0.209 0.000 1.264 105 N CA 0.324 53.291 53.050 -0.137 0.000 0.897 105 N CB 1.894 40.346 38.487 -0.060 0.000 1.092 105 N HN 0.209 nan 8.380 nan 0.000 0.516 106 G N 0.950 109.518 108.800 -0.387 0.000 2.162 106 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 106 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 106 G C 0.333 175.235 174.900 0.004 0.000 0.976 106 G CA 0.150 44.886 45.100 -0.607 0.000 0.655 106 G HN 0.555 nan 8.290 nan 0.000 0.533 107 A N -0.024 122.876 122.820 0.134 0.000 2.561 107 A HA 0.556 4.876 4.320 -0.000 0.000 0.234 107 A C 1.563 179.413 177.584 0.443 0.000 1.055 107 A CA 1.812 53.995 52.037 0.243 0.000 0.756 107 A CB 0.217 19.349 19.000 0.219 0.000 0.986 107 A HN 1.596 nan 8.150 nan 0.000 0.505 108 T N -0.668 114.056 114.554 0.284 0.000 2.975 108 T HA 0.260 4.610 4.350 -0.000 0.000 0.257 108 T C 0.492 175.308 174.700 0.193 0.000 1.003 108 T CA -0.055 62.151 62.100 0.177 0.000 0.932 108 T CB 0.092 68.983 68.868 0.038 0.000 1.087 108 T HN 0.660 nan 8.240 nan 0.000 0.512 109 R N 1.358 121.966 120.500 0.179 0.000 2.435 109 R HA 0.687 5.027 4.340 -0.000 0.000 0.308 109 R C -1.695 174.850 176.300 0.408 0.000 0.975 109 R CA -0.572 55.591 56.100 0.104 0.000 0.867 109 R CB 2.357 32.349 30.300 -0.513 0.000 1.171 109 R HN 0.085 nan 8.270 nan 0.000 0.470 110 V N 4.262 124.531 119.914 0.590 0.000 2.495 110 V HA 0.327 4.446 4.120 -0.000 0.000 0.298 110 V C -0.569 175.738 176.094 0.354 0.000 1.031 110 V CA -0.947 61.615 62.300 0.437 0.000 0.871 110 V CB 2.077 34.023 31.823 0.206 0.000 0.988 110 V HN 0.493 nan 8.190 nan 0.000 0.432 111 L N 4.677 126.012 121.223 0.187 0.000 2.321 111 L HA 0.637 4.977 4.340 -0.000 0.000 0.272 111 L C 0.606 177.457 176.870 -0.031 0.000 1.050 111 L CA -0.271 54.494 54.840 -0.125 0.000 0.893 111 L CB 0.634 42.656 42.059 -0.062 0.000 1.272 111 L HN 0.802 nan 8.230 nan 0.000 0.435 112 A N 3.294 125.995 122.820 -0.198 0.000 2.328 112 A HA 0.831 5.151 4.320 -0.000 0.000 0.284 112 A C -0.035 177.421 177.584 -0.212 0.000 1.160 112 A CA -0.056 51.947 52.037 -0.056 0.000 0.818 112 A CB 0.493 19.477 19.000 -0.026 0.000 1.087 112 A HN 0.753 nan 8.150 nan 0.000 0.504 113 A N 3.094 125.889 122.820 -0.043 0.000 2.402 113 A HA 0.670 4.990 4.320 -0.000 0.000 0.291 113 A C -0.779 176.775 177.584 -0.050 0.000 1.051 113 A CA -0.301 51.635 52.037 -0.168 0.000 0.716 113 A CB 0.683 19.290 19.000 -0.655 0.000 1.223 113 A HN 0.726 nan 8.150 nan 0.000 0.425 114 I N 1.806 122.412 120.570 0.060 0.000 2.406 114 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 114 I C -0.525 175.626 176.117 0.057 0.000 0.999 114 I CA -0.740 60.628 61.300 0.113 0.000 1.124 114 I CB 1.953 40.103 38.000 0.249 0.000 1.289 114 I HN 0.688 nan 8.210 nan 0.000 0.441 115 D N 5.402 125.833 120.400 0.051 0.000 2.389 115 D HA 0.087 4.727 4.640 -0.000 0.000 0.263 115 D C 0.797 177.069 176.300 -0.047 0.000 1.255 115 D CA 0.229 54.248 54.000 0.032 0.000 0.914 115 D CB 1.302 42.113 40.800 0.018 0.000 1.116 115 D HN 0.645 nan 8.370 nan 0.000 0.502 116 A N 4.948 127.644 122.820 -0.207 0.000 2.251 116 A HA 0.041 4.361 4.320 -0.000 0.000 0.209 116 A C 1.603 179.100 177.584 -0.146 0.000 1.187 116 A CA 0.076 51.851 52.037 -0.435 0.000 0.823 116 A CB -0.062 18.364 19.000 -0.956 0.000 0.846 116 A HN 0.615 nan 8.150 nan 0.000 0.486 117 R N -2.423 118.051 120.500 -0.043 0.000 4.115 117 R HA -0.253 4.087 4.340 -0.000 0.000 0.417 117 R C 1.315 177.621 176.300 0.010 0.000 0.756 117 R CA 2.071 58.169 56.100 -0.003 0.000 1.709 117 R CB -2.058 28.246 30.300 0.007 0.000 2.307 117 R HN 0.534 nan 8.270 nan 0.000 0.451 118 M N -0.733 118.857 119.600 -0.016 0.000 2.267 118 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 118 M C 1.550 177.870 176.300 0.034 0.000 1.063 118 M CA 2.251 57.550 55.300 -0.002 0.000 1.090 118 M CB -0.562 32.019 32.600 -0.031 0.000 1.392 118 M HN 0.591 nan 8.290 nan 0.000 0.422 119 G N -0.303 108.550 108.800 0.088 0.000 2.205 119 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.180 119 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.180 119 G C 0.164 175.140 174.900 0.126 0.000 1.004 119 G CA -0.021 45.204 45.100 0.209 0.000 0.670 119 G HN 0.454 nan 8.290 nan 0.000 0.496 120 E N -1.164 119.041 120.200 0.008 0.000 2.803 120 E HA 0.792 5.142 4.350 -0.000 0.000 0.250 120 E C -0.669 175.865 176.600 -0.110 0.000 1.102 120 E CA -0.866 55.466 56.400 -0.113 0.000 1.017 120 E CB 2.295 31.917 29.700 -0.130 0.000 1.346 120 E HN 0.202 nan 8.360 nan 0.000 0.532 121 V N 0.970 120.779 119.914 -0.175 0.000 2.817 121 V HA 0.168 4.288 4.120 -0.000 0.000 0.303 121 V C -1.554 174.504 176.094 -0.059 0.000 1.151 121 V CA -0.792 61.426 62.300 -0.136 0.000 0.929 121 V CB 1.262 33.037 31.823 -0.081 0.000 1.030 121 V HN 0.551 nan 8.190 nan 0.000 0.427 122 Y N 3.956 124.308 120.300 0.086 0.000 2.442 122 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 122 Y C 0.171 176.159 175.900 0.145 0.000 1.129 122 Y CA 0.218 58.378 58.100 0.100 0.000 1.365 122 Y CB 0.832 39.334 38.460 0.069 0.000 1.233 122 Y HN 0.644 nan 8.280 nan 0.000 0.529 123 W N 3.491 124.858 121.300 0.111 0.000 2.844 123 W HA 0.752 5.412 4.660 -0.000 0.000 0.340 123 W C -1.760 174.770 176.519 0.018 0.000 1.093 123 W CA -1.048 56.309 57.345 0.019 0.000 1.212 123 W CB 2.078 31.506 29.460 -0.054 0.000 1.422 123 W HN 0.548 nan 8.180 nan 0.000 0.515 124 A N 3.182 125.525 122.820 -0.796 0.000 2.608 124 A HA 0.575 4.895 4.320 -0.000 0.000 0.292 124 A C -1.953 175.179 177.584 -0.754 0.000 1.066 124 A CA -0.699 51.004 52.037 -0.557 0.000 0.676 124 A CB 1.866 20.719 19.000 -0.246 0.000 1.277 124 A HN 0.540 nan 8.150 nan 0.000 0.413 125 E N 0.725 120.633 120.200 -0.486 0.000 2.325 125 E HA 0.460 4.810 4.350 -0.000 0.000 0.248 125 E C -1.908 174.627 176.600 -0.109 0.000 0.912 125 E CA 0.018 56.283 56.400 -0.226 0.000 0.782 125 E CB 1.417 31.075 29.700 -0.071 0.000 1.264 125 E HN 0.538 nan 8.360 nan 0.000 0.417 126 Y N 1.367 121.809 120.300 0.237 0.000 2.420 126 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 126 Y C 0.229 176.476 175.900 0.578 0.000 1.094 126 Y CA -0.576 57.732 58.100 0.348 0.000 1.126 126 Y CB 1.706 40.233 38.460 0.112 0.000 1.217 126 Y HN 0.290 nan 8.280 nan 0.000 0.462 127 Q N 3.206 123.461 119.800 0.759 0.000 2.271 127 Q HA 0.388 4.728 4.340 -0.000 0.000 0.268 127 Q C -1.231 174.883 176.000 0.191 0.000 1.021 127 Q CA -1.108 54.957 55.803 0.437 0.000 0.802 127 Q CB 2.830 31.701 28.738 0.221 0.000 1.282 127 Q HN 0.677 nan 8.270 nan 0.000 0.431 128 R N 0.315 120.591 120.500 -0.373 0.000 2.486 128 R HA 0.472 4.812 4.340 -0.000 0.000 0.286 128 R C -0.587 175.489 176.300 -0.373 0.000 0.999 128 R CA -0.695 54.957 56.100 -0.745 0.000 0.993 128 R CB 0.807 30.064 30.300 -1.738 0.000 1.084 128 R HN 0.508 nan 8.270 nan 0.000 0.487 129 D N 1.082 121.322 120.400 -0.266 0.000 2.511 129 D HA 0.023 4.663 4.640 -0.000 0.000 0.276 129 D C 0.387 176.551 176.300 -0.227 0.000 1.220 129 D CA -0.606 53.310 54.000 -0.141 0.000 1.077 129 D CB 0.317 41.130 40.800 0.021 0.000 1.126 129 D HN 0.670 nan 8.370 nan 0.000 0.583 130 E N -1.000 119.114 120.200 -0.144 0.000 2.204 130 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 130 E C 1.024 177.526 176.600 -0.163 0.000 0.990 130 E CA 0.708 57.027 56.400 -0.135 0.000 0.821 130 E CB -0.182 29.472 29.700 -0.078 0.000 0.750 130 E HN 0.336 nan 8.360 nan 0.000 0.477 131 N N -0.171 118.431 118.700 -0.164 0.000 2.461 131 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 131 N C 1.022 176.378 175.510 -0.258 0.000 1.134 131 N CA 0.918 53.869 53.050 -0.166 0.000 0.878 131 N CB 1.095 39.512 38.487 -0.117 0.000 0.972 131 N HN 0.313 nan 8.380 nan 0.000 0.456 132 G N 0.871 109.428 108.800 -0.404 0.000 2.179 132 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 132 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 132 G C 0.112 174.646 174.900 -0.609 0.000 0.977 132 G CA -0.180 44.557 45.100 -0.606 0.000 0.641 132 G HN 0.326 nan 8.290 nan 0.000 0.533 133 I N 0.226 120.521 120.570 -0.457 0.000 2.395 133 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 133 I C 0.602 176.415 176.117 -0.507 0.000 1.023 133 I CA -0.749 60.315 61.300 -0.393 0.000 1.350 133 I CB 0.518 38.339 38.000 -0.298 0.000 1.409 133 I HN 0.113 nan 8.210 nan 0.000 0.507 134 W N 5.109 126.244 121.300 -0.276 0.000 2.261 134 W HA 0.298 4.958 4.660 -0.000 0.000 0.323 134 W C 0.356 176.771 176.519 -0.174 0.000 1.243 134 W CA -0.079 57.174 57.345 -0.154 0.000 1.210 134 W CB 0.379 29.759 29.460 -0.134 0.000 1.149 134 W HN 0.362 nan 8.180 nan 0.000 0.562 135 H N 0.812 120.128 119.070 0.410 0.000 2.524 135 H HA 0.476 5.032 4.556 -0.000 0.000 0.353 135 H C 0.765 176.268 175.328 0.292 0.000 1.136 135 H CA -0.026 56.189 56.048 0.279 0.000 1.193 135 H CB 1.921 31.767 29.762 0.140 0.000 1.558 135 H HN 0.738 nan 8.280 nan 0.000 0.515 136 G N 2.348 111.296 108.800 0.246 0.000 2.198 136 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.156 136 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.156 136 G C 0.902 175.622 174.900 -0.300 0.000 1.012 136 G CA 0.272 45.340 45.100 -0.052 0.000 0.692 136 G HN 0.597 nan 8.290 nan 0.000 0.492 137 E N 0.896 121.096 120.200 0.001 0.000 2.204 137 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 137 E C 2.220 178.829 176.600 0.015 0.000 0.990 137 E CA 1.449 57.896 56.400 0.079 0.000 0.821 137 E CB -0.009 29.828 29.700 0.229 0.000 0.750 137 E HN 0.587 nan 8.360 nan 0.000 0.477 138 E N 0.369 120.584 120.200 0.025 0.000 2.478 138 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 138 E C 1.488 178.100 176.600 0.021 0.000 1.046 138 E CA 1.419 57.840 56.400 0.034 0.000 0.870 138 E CB -0.198 29.532 29.700 0.049 0.000 0.818 138 E HN 0.318 nan 8.360 nan 0.000 0.527 139 T N -2.192 112.348 114.554 -0.024 0.000 3.060 139 T HA 0.115 4.465 4.350 -0.000 0.000 0.249 139 T C 0.527 175.257 174.700 0.051 0.000 1.079 139 T CA -0.410 61.698 62.100 0.013 0.000 1.013 139 T CB -0.058 68.809 68.868 -0.002 0.000 0.975 139 T HN 0.050 nan 8.240 nan 0.000 0.518 140 E N 1.500 121.704 120.200 0.007 0.000 2.414 140 E HA 0.480 4.830 4.350 -0.000 0.000 0.263 140 E C -0.286 176.389 176.600 0.125 0.000 1.000 140 E CA -0.032 56.406 56.400 0.063 0.000 0.914 140 E CB 0.649 30.381 29.700 0.054 0.000 0.948 140 E HN 0.629 nan 8.360 nan 0.000 0.444 141 A N 2.472 125.409 122.820 0.195 0.000 2.601 141 A HA 0.427 4.747 4.320 -0.000 0.000 0.291 141 A C -1.543 176.188 177.584 0.246 0.000 1.075 141 A CA -0.683 51.465 52.037 0.186 0.000 0.671 141 A CB 1.782 20.866 19.000 0.139 0.000 1.277 141 A HN 0.387 nan 8.150 nan 0.000 0.417 142 V N 2.760 122.799 119.914 0.208 0.000 2.357 142 V HA 0.799 4.919 4.120 -0.000 0.000 0.284 142 V C -0.766 175.360 176.094 0.053 0.000 1.018 142 V CA -0.207 62.215 62.300 0.203 0.000 0.841 142 V CB 0.464 32.453 31.823 0.277 0.000 0.991 142 V HN 1.142 nan 8.190 nan 0.000 0.437 143 L N 3.741 124.950 121.223 -0.022 0.000 2.491 143 L HA 0.738 5.077 4.340 -0.000 0.000 0.254 143 L C -0.640 176.113 176.870 -0.196 0.000 1.048 143 L CA -1.375 53.397 54.840 -0.114 0.000 0.855 143 L CB 1.979 43.940 42.059 -0.163 0.000 1.466 143 L HN 0.347 nan 8.230 nan 0.000 0.409 144 K N 0.321 120.583 120.400 -0.230 0.000 2.107 144 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 144 K C -1.923 174.420 176.600 -0.428 0.000 1.012 144 K CA -1.314 54.783 56.287 -0.317 0.000 0.920 144 K CB 0.740 33.086 32.500 -0.256 0.000 1.033 144 K HN 0.329 nan 8.250 nan 0.000 0.478 145 P HA -0.244 nan 4.420 nan 0.000 0.213 145 P C 1.024 178.099 177.300 -0.375 0.000 1.170 145 P CA 1.343 64.065 63.100 -0.631 0.000 0.902 145 P CB 0.219 31.353 31.700 -0.944 0.000 0.789 146 E N 0.001 120.010 120.200 -0.319 0.000 2.097 146 E HA -0.194 4.155 4.350 -0.000 0.000 0.196 146 E C 1.838 178.323 176.600 -0.191 0.000 1.000 146 E CA 1.517 57.776 56.400 -0.235 0.000 0.804 146 E CB -1.238 28.327 29.700 -0.226 0.000 0.740 146 E HN 0.184 nan 8.360 nan 0.000 0.454 147 I N -0.430 120.003 120.570 -0.228 0.000 2.315 147 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 147 I C 2.198 178.131 176.117 -0.308 0.000 1.117 147 I CA 0.587 61.754 61.300 -0.222 0.000 1.404 147 I CB -0.190 37.682 38.000 -0.213 0.000 1.071 147 I HN 0.043 nan 8.210 nan 0.000 0.419 148 V N 0.777 120.439 119.914 -0.421 0.000 2.343 148 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 148 V C 2.582 178.398 176.094 -0.464 0.000 1.051 148 V CA 2.098 63.985 62.300 -0.688 0.000 1.036 148 V CB -0.981 30.393 31.823 -0.748 0.000 0.654 148 V HN 0.532 nan 8.190 nan 0.000 0.451 149 H N 0.998 119.861 119.070 -0.346 0.000 2.352 149 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 149 H C 2.243 177.463 175.328 -0.179 0.000 1.097 149 H CA 2.305 58.230 56.048 -0.206 0.000 1.311 149 H CB 0.029 29.700 29.762 -0.151 0.000 1.377 149 H HN 0.580 nan 8.280 nan 0.000 0.504 150 E N -0.149 120.091 120.200 0.066 0.000 2.150 150 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 150 E C 2.453 178.996 176.600 -0.095 0.000 0.985 150 E CA 0.674 57.090 56.400 0.025 0.000 0.814 150 E CB 0.035 29.722 29.700 -0.023 0.000 0.752 150 E HN 0.206 nan 8.360 nan 0.000 0.466 151 R N 1.166 121.544 120.500 -0.203 0.000 2.090 151 R HA -0.010 4.330 4.340 -0.000 0.000 0.228 151 R C 2.018 178.214 176.300 -0.174 0.000 1.110 151 R CA 1.314 57.284 56.100 -0.218 0.000 0.973 151 R CB -0.223 29.849 30.300 -0.379 0.000 0.869 151 R HN 0.123 nan 8.270 nan 0.000 0.440 152 M N 0.022 119.488 119.600 -0.223 0.000 2.175 152 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 152 M C 2.082 178.319 176.300 -0.105 0.000 1.063 152 M CA 1.664 56.877 55.300 -0.146 0.000 1.119 152 M CB -0.217 32.301 32.600 -0.137 0.000 1.377 152 M HN 0.218 nan 8.290 nan 0.000 0.415 153 Q N 0.000 119.718 119.800 -0.137 0.000 2.364 153 Q HA -0.158 4.182 4.340 -0.000 0.000 0.209 153 Q C 1.628 177.615 176.000 -0.022 0.000 0.977 153 Q CA 0.828 56.582 55.803 -0.082 0.000 0.885 153 Q CB 0.019 28.719 28.738 -0.063 0.000 0.941 153 Q HN 0.519 nan 8.270 nan 0.000 0.464 154 Q N -0.472 119.315 119.800 -0.021 0.000 2.360 154 Q HA 0.167 4.507 4.340 -0.000 0.000 0.202 154 Q C 0.365 176.395 176.000 0.050 0.000 0.915 154 Q CA 0.304 56.114 55.803 0.011 0.000 0.943 154 Q CB 0.622 29.360 28.738 -0.001 0.000 1.064 154 Q HN 0.345 nan 8.270 nan 0.000 0.511 155 L N 0.156 121.415 121.223 0.059 0.000 2.365 155 L HA 0.449 4.789 4.340 -0.000 0.000 0.267 155 L C 0.406 177.398 176.870 0.204 0.000 1.033 155 L CA -0.574 54.359 54.840 0.155 0.000 0.802 155 L CB 1.629 43.749 42.059 0.103 0.000 1.267 155 L HN -0.051 nan 8.230 nan 0.000 0.457 156 S N -1.047 114.854 115.700 0.334 0.000 2.671 156 S HA 0.923 5.393 4.470 -0.000 0.000 0.277 156 S C -0.308 174.490 174.600 0.328 0.000 1.165 156 S CA -0.219 58.142 58.200 0.269 0.000 0.822 156 S CB 1.616 64.906 63.200 0.150 0.000 1.150 156 S HN 1.319 nan 8.310 nan 0.000 0.479 157 G N 0.524 109.427 108.800 0.171 0.000 2.615 157 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.218 157 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.218 157 G C -1.260 173.677 174.900 0.061 0.000 1.339 157 G CA -0.326 44.799 45.100 0.042 0.000 0.884 157 G HN 0.987 nan 8.290 nan 0.000 0.559 158 E N -0.698 119.433 120.200 -0.115 0.000 2.179 158 E HA 0.603 4.953 4.350 -0.000 0.000 0.275 158 E C -1.003 175.481 176.600 -0.193 0.000 0.945 158 E CA -0.430 55.946 56.400 -0.039 0.000 0.792 158 E CB 1.472 31.148 29.700 -0.039 0.000 1.125 158 E HN 0.471 nan 8.360 nan 0.000 0.397 159 W N 1.361 122.675 121.300 0.024 0.000 3.031 159 W HA 0.456 5.116 4.660 -0.000 0.000 0.337 159 W C -0.807 175.697 176.519 -0.024 0.000 1.187 159 W CA -0.839 56.523 57.345 0.028 0.000 1.166 159 W CB 1.036 30.522 29.460 0.044 0.000 1.437 159 W HN 0.274 nan 8.180 nan 0.000 0.551 160 V N -0.622 119.435 119.914 0.238 0.000 2.581 160 V HA 0.879 4.999 4.120 -0.000 0.000 0.303 160 V C -0.100 175.987 176.094 -0.011 0.000 1.041 160 V CA -0.844 61.498 62.300 0.070 0.000 0.907 160 V CB 0.857 32.726 31.823 0.076 0.000 0.994 160 V HN 0.579 nan 8.190 nan 0.000 0.442 161 T N 1.565 115.981 114.554 -0.230 0.000 2.867 161 T HA 0.814 5.164 4.350 -0.000 0.000 0.282 161 T C -0.251 174.337 174.700 -0.188 0.000 1.000 161 T CA -0.293 61.515 62.100 -0.487 0.000 1.042 161 T CB 1.315 69.328 68.868 -1.425 0.000 0.973 161 T HN 1.966 nan 8.240 nan 0.000 0.465 162 V N -1.714 118.266 119.914 0.109 0.000 2.932 162 V HA 0.992 5.112 4.120 -0.000 0.000 0.307 162 V C -0.022 176.301 176.094 0.381 0.000 1.147 162 V CA -0.067 62.350 62.300 0.195 0.000 0.951 162 V CB 1.002 32.882 31.823 0.094 0.000 1.031 162 V HN 1.892 nan 8.190 nan 0.000 0.426 163 G N 2.541 111.520 108.800 0.298 0.000 2.539 163 G HA2 0.206 4.166 3.960 -0.000 0.000 0.686 163 G HA3 0.206 4.166 3.960 -0.000 0.000 0.686 163 G C 0.290 175.333 174.900 0.239 0.000 1.258 163 G CA 0.311 45.554 45.100 0.239 0.000 0.846 163 G HN 2.288 nan 8.290 nan 0.000 0.647 164 T N -1.265 113.376 114.554 0.144 0.000 3.051 164 T HA 0.167 4.517 4.350 -0.000 0.000 0.269 164 T C 2.466 177.213 174.700 0.079 0.000 1.127 164 T CA 1.854 64.020 62.100 0.110 0.000 1.107 164 T CB -0.103 68.811 68.868 0.077 0.000 0.898 164 T HN 1.831 nan 8.240 nan 0.000 0.517 165 G N 0.668 109.482 108.800 0.023 0.000 2.446 165 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 165 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 165 G C 1.180 176.048 174.900 -0.053 0.000 1.168 165 G CA 0.535 45.597 45.100 -0.064 0.000 0.771 165 G HN 0.687 nan 8.290 nan 0.000 0.551 166 W N 0.619 122.032 121.300 0.188 0.000 2.363 166 W HA 0.025 4.685 4.660 -0.000 0.000 0.296 166 W C 2.923 179.515 176.519 0.123 0.000 1.212 166 W CA 0.741 58.189 57.345 0.170 0.000 1.260 166 W CB -0.088 29.445 29.460 0.123 0.000 1.131 166 W HN 0.121 nan 8.180 nan 0.000 0.530 167 Q N 0.184 120.138 119.800 0.257 0.000 2.123 167 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 167 Q C 2.362 178.369 176.000 0.011 0.000 0.966 167 Q CA 1.665 57.546 55.803 0.129 0.000 0.845 167 Q CB -1.078 27.715 28.738 0.091 0.000 0.907 167 Q HN 0.370 nan 8.270 nan 0.000 0.439 168 A N -0.677 122.108 122.820 -0.059 0.000 1.968 168 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 168 A C 0.123 177.329 177.584 -0.629 0.000 1.169 168 A CA 0.596 52.418 52.037 -0.359 0.000 0.638 168 A CB -0.252 18.521 19.000 -0.379 0.000 0.812 168 A HN 0.343 nan 8.150 nan 0.000 0.446 169 W N -1.101 120.210 121.300 0.017 0.000 2.483 169 W HA 0.458 5.118 4.660 0.000 0.000 0.291 169 W C -2.318 174.262 176.519 0.102 0.000 0.997 169 W CA -2.022 55.340 57.345 0.028 0.000 1.591 169 W CB 0.716 30.161 29.460 -0.024 0.000 1.434 169 W HN 0.073 nan 8.180 nan 0.000 0.420 170 P HA -0.237 nan 4.420 nan 0.000 0.216 170 P C 0.830 178.277 177.300 0.245 0.000 1.157 170 P CA 1.859 65.084 63.100 0.208 0.000 0.880 170 P CB 0.369 32.143 31.700 0.123 0.000 0.791 171 D N -1.488 119.057 120.400 0.242 0.000 2.336 171 D HA 0.036 4.676 4.640 -0.000 0.000 0.228 171 D C 1.540 177.992 176.300 0.253 0.000 1.120 171 D CA -0.089 54.041 54.000 0.218 0.000 0.839 171 D CB -0.174 40.728 40.800 0.169 0.000 0.932 171 D HN 0.073 nan 8.370 nan 0.000 0.509 172 L N 0.891 122.311 121.223 0.328 0.000 2.261 172 L HA -0.046 4.294 4.340 -0.000 0.000 0.216 172 L C 1.967 179.066 176.870 0.381 0.000 1.114 172 L CA 1.543 56.558 54.840 0.293 0.000 0.777 172 L CB -0.260 41.940 42.059 0.235 0.000 0.910 172 L HN 0.072 nan 8.230 nan 0.000 0.440 173 G N -1.843 107.208 108.800 0.419 0.000 2.656 173 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.211 173 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.211 173 G C 0.540 175.532 174.900 0.153 0.000 1.137 173 G CA -0.361 44.920 45.100 0.301 0.000 0.802 173 G HN 0.179 nan 8.290 nan 0.000 0.527 174 K N 1.622 122.116 120.400 0.156 0.000 2.491 174 K HA 0.188 4.508 4.320 -0.000 0.000 0.279 174 K C 0.628 177.292 176.600 0.106 0.000 1.026 174 K CA 0.248 56.606 56.287 0.117 0.000 1.070 174 K CB 0.001 32.574 32.500 0.122 0.000 0.887 174 K HN 0.417 nan 8.250 nan 0.000 0.481 175 E N 0.448 120.690 120.200 0.070 0.000 2.694 175 E HA -0.248 4.102 4.350 -0.000 0.000 0.272 175 E C 0.102 176.658 176.600 -0.073 0.000 1.040 175 E CA 0.805 57.239 56.400 0.056 0.000 0.809 175 E CB -1.598 28.194 29.700 0.153 0.000 1.389 175 E HN 0.725 nan 8.360 nan 0.000 0.413 176 S N -1.175 114.475 115.700 -0.085 0.000 2.470 176 S HA 0.189 4.659 4.470 -0.000 0.000 0.225 176 S C 1.680 176.227 174.600 -0.087 0.000 1.006 176 S CA 0.724 58.825 58.200 -0.166 0.000 0.934 176 S CB 0.651 63.820 63.200 -0.051 0.000 0.778 176 S HN 0.952 nan 8.310 nan 0.000 0.517 177 G N 0.860 109.647 108.800 -0.022 0.000 2.153 177 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.252 177 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.252 177 G C -0.182 174.746 174.900 0.046 0.000 0.994 177 G CA 0.597 45.704 45.100 0.012 0.000 0.698 177 G HN 0.554 nan 8.290 nan 0.000 0.521 178 L N -0.706 120.554 121.223 0.061 0.000 2.323 178 L HA 0.659 4.999 4.340 -0.000 0.000 0.265 178 L C 0.480 177.417 176.870 0.112 0.000 1.012 178 L CA -1.457 53.456 54.840 0.123 0.000 0.820 178 L CB 2.262 44.423 42.059 0.171 0.000 1.334 178 L HN -0.124 nan 8.230 nan 0.000 0.427 179 V N 3.653 123.650 119.914 0.139 0.000 2.356 179 V HA 0.250 4.370 4.120 -0.000 0.000 0.258 179 V C 0.008 176.171 176.094 0.115 0.000 1.065 179 V CA -0.040 62.318 62.300 0.096 0.000 0.935 179 V CB 0.412 32.277 31.823 0.071 0.000 1.061 179 V HN 0.379 nan 8.190 nan 0.000 0.484 180 L N 6.615 127.876 121.223 0.062 0.000 2.313 180 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 180 L C 0.147 176.998 176.870 -0.032 0.000 1.013 180 L CA -0.520 54.330 54.840 0.017 0.000 0.816 180 L CB 1.694 43.719 42.059 -0.057 0.000 1.236 180 L HN 0.509 nan 8.230 nan 0.000 0.419 181 R N 0.730 121.207 120.500 -0.039 0.000 2.803 181 R HA 0.322 4.662 4.340 -0.000 0.000 0.276 181 R C -1.143 175.097 176.300 -0.101 0.000 0.978 181 R CA -1.033 55.036 56.100 -0.052 0.000 0.939 181 R CB 2.178 32.467 30.300 -0.018 0.000 1.179 181 R HN 0.462 nan 8.270 nan 0.000 0.472 182 D N 0.599 120.942 120.400 -0.095 0.000 2.343 182 D HA 0.083 4.723 4.640 -0.000 0.000 0.255 182 D C 0.929 177.190 176.300 -0.065 0.000 1.187 182 D CA 0.214 54.148 54.000 -0.110 0.000 0.875 182 D CB 1.295 42.052 40.800 -0.071 0.000 1.136 182 D HN 0.662 nan 8.370 nan 0.000 0.469 183 G N 2.795 111.558 108.800 -0.063 0.000 2.848 183 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.208 183 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.208 183 G C 0.218 175.112 174.900 -0.011 0.000 1.152 183 G CA 0.024 45.115 45.100 -0.014 0.000 0.789 183 G HN 0.789 nan 8.290 nan 0.000 0.531 184 E N -1.776 118.414 120.200 -0.018 0.000 2.476 184 E HA -0.159 4.191 4.350 -0.000 0.000 0.251 184 E C -0.777 175.814 176.600 -0.015 0.000 1.130 184 E CA 0.225 56.616 56.400 -0.015 0.000 0.736 184 E CB -1.790 27.895 29.700 -0.025 0.000 1.298 184 E HN 0.254 nan 8.360 nan 0.000 0.400 185 V N 1.401 121.318 119.914 0.004 0.000 2.445 185 V HA 0.140 4.260 4.120 -0.000 0.000 0.283 185 V C 0.372 176.493 176.094 0.046 0.000 1.014 185 V CA -0.487 61.814 62.300 0.002 0.000 0.852 185 V CB 1.475 33.296 31.823 -0.003 0.000 1.021 185 V HN 0.206 nan 8.190 nan 0.000 0.435 186 L N 5.394 126.647 121.223 0.050 0.000 2.249 186 L HA 0.448 4.788 4.340 -0.000 0.000 0.207 186 L C 0.225 177.158 176.870 0.105 0.000 1.090 186 L CA 1.850 56.746 54.840 0.093 0.000 0.802 186 L CB 0.280 42.392 42.059 0.087 0.000 0.947 186 L HN 0.459 nan 8.230 nan 0.000 0.453 187 L N 0.126 121.411 121.223 0.103 0.000 2.393 187 L HA 0.489 4.829 4.340 -0.000 0.000 0.260 187 L C -2.353 174.603 176.870 0.143 0.000 1.002 187 L CA -2.022 52.907 54.840 0.149 0.000 0.818 187 L CB 1.879 44.083 42.059 0.242 0.000 1.369 187 L HN -0.164 nan 8.230 nan 0.000 0.412 188 P HA 0.263 nan 4.420 nan 0.000 0.272 188 P C -1.335 176.110 177.300 0.241 0.000 1.230 188 P CA -0.289 62.879 63.100 0.115 0.000 0.788 188 P CB 1.415 33.154 31.700 0.064 0.000 0.949 189 A N 1.166 124.089 122.820 0.171 0.000 2.374 189 A HA 0.574 4.894 4.320 -0.000 0.000 0.305 189 A C 1.079 178.755 177.584 0.154 0.000 1.053 189 A CA -0.207 51.989 52.037 0.265 0.000 0.726 189 A CB 1.348 20.421 19.000 0.122 0.000 1.229 189 A HN 0.456 nan 8.150 nan 0.000 0.431 190 A N 1.033 123.951 122.820 0.164 0.000 1.978 190 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 190 A C 1.713 179.350 177.584 0.088 0.000 1.170 190 A CA 2.108 54.204 52.037 0.098 0.000 0.636 190 A CB -0.504 18.554 19.000 0.095 0.000 0.810 190 A HN 0.980 nan 8.150 nan 0.000 0.448 191 E N -0.095 120.170 120.200 0.107 0.000 2.097 191 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 191 E C 0.782 177.437 176.600 0.091 0.000 1.000 191 E CA 1.518 57.974 56.400 0.094 0.000 0.804 191 E CB -0.123 29.624 29.700 0.078 0.000 0.740 191 E HN 0.600 nan 8.360 nan 0.000 0.454 192 D N -0.529 119.913 120.400 0.069 0.000 2.355 192 D HA -0.048 4.592 4.640 -0.000 0.000 0.218 192 D C 1.639 177.948 176.300 0.016 0.000 1.004 192 D CA 0.497 54.531 54.000 0.055 0.000 0.880 192 D CB 0.053 40.868 40.800 0.026 0.000 0.911 192 D HN 0.370 nan 8.370 nan 0.000 0.528 193 M N -0.105 119.500 119.600 0.007 0.000 2.349 193 M HA 0.011 4.491 4.480 -0.000 0.000 0.266 193 M C 2.112 178.392 176.300 -0.032 0.000 1.076 193 M CA 0.501 55.780 55.300 -0.035 0.000 1.126 193 M CB 0.075 32.653 32.600 -0.036 0.000 1.392 193 M HN -0.037 nan 8.290 nan 0.000 0.440 194 L N 0.226 121.458 121.223 0.015 0.000 1.978 194 L HA -0.217 4.123 4.340 -0.000 0.000 0.218 194 L C -0.402 176.406 176.870 -0.102 0.000 1.075 194 L CA 1.905 56.751 54.840 0.009 0.000 0.767 194 L CB -2.392 39.766 42.059 0.164 0.000 0.890 194 L HN 0.160 nan 8.230 nan 0.000 0.434 195 P HA -0.179 nan 4.420 nan 0.000 0.215 195 P C 1.826 179.043 177.300 -0.138 0.000 1.153 195 P CA 1.556 64.576 63.100 -0.132 0.000 0.853 195 P CB -0.006 31.692 31.700 -0.003 0.000 0.788 196 I N -0.849 119.674 120.570 -0.077 0.000 2.286 196 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 196 I C 2.312 178.370 176.117 -0.098 0.000 1.115 196 I CA 1.449 62.704 61.300 -0.076 0.000 1.392 196 I CB -0.795 37.154 38.000 -0.084 0.000 1.065 196 I HN -0.085 nan 8.210 nan 0.000 0.418 197 A N -0.159 122.591 122.820 -0.115 0.000 1.930 197 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 197 A C 2.432 179.954 177.584 -0.103 0.000 1.175 197 A CA 1.549 53.522 52.037 -0.107 0.000 0.627 197 A CB -1.099 17.830 19.000 -0.119 0.000 0.815 197 A HN 0.529 nan 8.150 nan 0.000 0.443 198 C N -0.862 118.313 119.300 -0.208 0.000 2.446 198 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 198 C C 2.849 177.787 174.990 -0.085 0.000 1.275 198 C CA 1.059 59.942 59.018 -0.225 0.000 1.727 198 C CB -1.366 26.064 27.740 -0.517 0.000 2.010 198 C HN 0.678 nan 8.230 nan 0.000 0.486 199 Q N 0.326 120.060 119.800 -0.110 0.000 1.956 199 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 199 Q C 2.291 178.269 176.000 -0.036 0.000 0.998 199 Q CA 1.836 57.592 55.803 -0.078 0.000 0.855 199 Q CB -0.334 28.355 28.738 -0.083 0.000 0.928 199 Q HN 0.640 nan 8.270 nan 0.000 0.418 200 M N -0.358 119.227 119.600 -0.025 0.000 2.143 200 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 200 M C 2.079 178.404 176.300 0.042 0.000 1.071 200 M CA 1.573 56.871 55.300 -0.003 0.000 1.088 200 M CB -0.435 32.159 32.600 -0.010 0.000 1.360 200 M HN 0.235 nan 8.290 nan 0.000 0.404 201 F N 0.860 120.757 119.950 -0.087 0.000 2.102 201 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 201 F C 2.420 178.185 175.800 -0.059 0.000 1.105 201 F CA 1.528 59.486 58.000 -0.070 0.000 1.239 201 F CB -0.172 38.776 39.000 -0.086 0.000 0.991 201 F HN 0.090 nan 8.300 nan 0.000 0.474 202 A N -0.097 122.669 122.820 -0.089 0.000 2.076 202 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 202 A C 1.781 179.258 177.584 -0.179 0.000 1.160 202 A CA 1.906 53.841 52.037 -0.171 0.000 0.653 202 A CB -0.744 18.214 19.000 -0.069 0.000 0.801 202 A HN 0.653 nan 8.150 nan 0.000 0.455 203 E N -1.495 118.625 120.200 -0.133 0.000 2.474 203 E HA 0.312 4.662 4.350 -0.000 0.000 0.195 203 E C 0.988 177.519 176.600 -0.114 0.000 1.039 203 E CA 0.150 56.488 56.400 -0.103 0.000 0.881 203 E CB 0.017 29.680 29.700 -0.061 0.000 0.970 203 E HN 0.659 nan 8.360 nan 0.000 0.486 204 G N 2.769 111.462 108.800 -0.178 0.000 2.179 204 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 204 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 204 G C 0.442 175.309 174.900 -0.056 0.000 1.010 204 G CA 0.355 45.363 45.100 -0.154 0.000 0.736 204 G HN 0.235 nan 8.290 nan 0.000 0.513 205 K N 1.381 121.765 120.400 -0.027 0.000 3.225 205 K HA 0.172 4.492 4.320 -0.000 0.000 0.282 205 K C 1.162 177.785 176.600 0.038 0.000 1.060 205 K CA 0.732 57.021 56.287 0.004 0.000 1.186 205 K CB -0.273 32.226 32.500 -0.002 0.000 1.214 205 K HN 0.611 nan 8.250 nan 0.000 0.428 206 T N -2.798 111.790 114.554 0.058 0.000 2.907 206 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 206 T C -0.105 174.654 174.700 0.099 0.000 1.004 206 T CA -0.871 61.292 62.100 0.106 0.000 1.063 206 T CB 2.018 70.982 68.868 0.159 0.000 0.992 206 T HN -0.051 nan 8.240 nan 0.000 0.483 207 V N 1.125 121.118 119.914 0.132 0.000 2.960 207 V HA 0.810 4.929 4.120 -0.000 0.000 0.315 207 V C 0.270 176.454 176.094 0.150 0.000 1.087 207 V CA -0.887 61.498 62.300 0.142 0.000 0.982 207 V CB 1.511 33.438 31.823 0.173 0.000 1.039 207 V HN 1.427 nan 8.190 nan 0.000 0.437 208 A N 3.874 126.798 122.820 0.173 0.000 2.386 208 A HA 0.431 4.751 4.320 -0.000 0.000 0.246 208 A C 1.234 178.864 177.584 0.077 0.000 1.089 208 A CA 0.439 52.557 52.037 0.136 0.000 0.790 208 A CB 0.572 19.684 19.000 0.187 0.000 1.042 208 A HN 1.175 nan 8.150 nan 0.000 0.497 209 V N 0.828 120.751 119.914 0.015 0.000 2.287 209 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 209 V C 2.300 178.332 176.094 -0.104 0.000 1.053 209 V CA 2.589 64.867 62.300 -0.037 0.000 1.027 209 V CB -1.184 30.615 31.823 -0.041 0.000 0.646 209 V HN 0.935 nan 8.190 nan 0.000 0.447 210 E N -0.506 119.581 120.200 -0.188 0.000 2.209 210 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 210 E C 1.899 178.267 176.600 -0.388 0.000 0.993 210 E CA 1.052 57.254 56.400 -0.330 0.000 0.819 210 E CB -0.300 29.111 29.700 -0.481 0.000 0.745 210 E HN 0.710 nan 8.360 nan 0.000 0.477 211 H N -0.949 118.121 119.070 0.001 0.000 2.549 211 H HA 0.442 4.998 4.556 -0.000 0.000 0.279 211 H C 0.071 175.409 175.328 0.018 0.000 1.018 211 H CA 0.234 56.291 56.048 0.016 0.000 1.175 211 H CB -0.048 29.733 29.762 0.031 0.000 1.485 211 H HN 0.017 nan 8.280 nan 0.000 0.543 212 A N 1.999 124.839 122.820 0.034 0.000 2.545 212 A HA 0.109 4.429 4.320 -0.000 0.000 0.253 212 A C 0.378 177.925 177.584 -0.062 0.000 1.074 212 A CA 0.437 52.446 52.037 -0.048 0.000 0.760 212 A CB 0.225 19.021 19.000 -0.339 0.000 1.005 212 A HN 0.289 nan 8.150 nan 0.000 0.506 213 E N 2.893 123.135 120.200 0.070 0.000 2.369 213 E HA 0.498 4.848 4.350 -0.000 0.000 0.270 213 E C -2.784 173.851 176.600 0.058 0.000 0.909 213 E CA -1.765 54.674 56.400 0.065 0.000 0.775 213 E CB 2.331 32.143 29.700 0.185 0.000 1.270 213 E HN 0.549 nan 8.360 nan 0.000 0.445 214 P HA 0.148 nan 4.420 nan 0.000 0.279 214 P C -0.190 176.870 177.300 -0.400 0.000 1.252 214 P CA -0.482 62.458 63.100 -0.266 0.000 0.811 214 P CB 1.143 32.563 31.700 -0.467 0.000 1.035 215 V N 2.830 122.581 119.914 -0.271 0.000 2.775 215 V HA 0.147 4.267 4.120 -0.000 0.000 0.299 215 V C -0.732 175.171 176.094 -0.319 0.000 1.062 215 V CA 0.015 62.218 62.300 -0.161 0.000 1.063 215 V CB -0.495 31.278 31.823 -0.084 0.000 0.994 215 V HN 0.328 nan 8.190 nan 0.000 0.483 216 Y N 5.151 125.448 120.300 -0.004 0.000 2.420 216 Y HA 0.838 5.388 4.550 -0.000 0.000 0.334 216 Y C 0.546 176.463 175.900 0.028 0.000 1.094 216 Y CA 0.216 58.326 58.100 0.017 0.000 1.126 216 Y CB 1.581 40.064 38.460 0.039 0.000 1.217 216 Y HN 0.871 nan 8.280 nan 0.000 0.462 217 L N 0.000 121.343 121.223 0.199 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 nan 54.840 nan 0.000 0.813 217 L CB 0.000 nan 42.059 nan 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502