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 1e3s_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPXX DATA SEQUENCE XXXXXXXXXX XXSQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.585 174.600 -0.025 0.000 1.055 7 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 7 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 8 V N 1.799 121.696 119.914 -0.028 0.000 3.427 8 V HA 0.525 4.644 4.120 -0.001 0.000 0.305 8 V C 0.662 176.736 176.094 -0.034 0.000 1.412 8 V CA -0.129 62.151 62.300 -0.034 0.000 1.086 8 V CB -0.414 31.385 31.823 -0.040 0.000 0.964 8 V HN 0.736 nan 8.190 nan 0.000 0.439 9 K N 1.701 122.085 120.400 -0.027 0.000 2.491 9 K HA 0.329 4.649 4.320 -0.001 0.000 0.279 9 K C 1.424 178.007 176.600 -0.029 0.000 1.026 9 K CA 1.289 57.560 56.287 -0.026 0.000 1.070 9 K CB -0.042 32.447 32.500 -0.017 0.000 0.887 9 K HN 0.790 nan 8.250 nan 0.000 0.481 10 G N 3.246 112.024 108.800 -0.037 0.000 2.205 10 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.261 10 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.261 10 G C 0.186 175.055 174.900 -0.051 0.000 0.980 10 G CA 0.253 45.330 45.100 -0.039 0.000 0.632 10 G HN 0.524 nan 8.290 nan 0.000 0.533 11 L N 0.620 121.810 121.223 -0.055 0.000 2.452 11 L HA 0.479 4.819 4.340 -0.001 0.000 0.267 11 L C 0.732 177.547 176.870 -0.093 0.000 1.188 11 L CA -0.616 54.190 54.840 -0.057 0.000 0.821 11 L CB 1.194 43.225 42.059 -0.047 0.000 1.102 11 L HN -0.041 nan 8.230 nan 0.000 0.470 12 V N 2.021 121.885 119.914 -0.084 0.000 2.370 12 V HA 0.584 4.704 4.120 -0.001 0.000 0.283 12 V C 0.234 176.280 176.094 -0.079 0.000 1.023 12 V CA -0.485 61.741 62.300 -0.123 0.000 0.857 12 V CB 1.240 33.019 31.823 -0.075 0.000 0.985 12 V HN 0.845 nan 8.190 nan 0.000 0.443 13 A N 4.845 127.609 122.820 -0.094 0.000 2.342 13 A HA 0.841 5.160 4.320 -0.001 0.000 0.323 13 A C -0.769 176.802 177.584 -0.023 0.000 1.125 13 A CA -0.561 51.447 52.037 -0.048 0.000 0.785 13 A CB 1.643 20.616 19.000 -0.045 0.000 1.221 13 A HN 0.612 nan 8.150 nan 0.000 0.463 14 V N 3.824 123.737 119.914 -0.001 0.000 2.370 14 V HA 0.357 4.476 4.120 -0.001 0.000 0.279 14 V C -0.343 175.762 176.094 0.019 0.000 1.029 14 V CA -0.044 62.266 62.300 0.017 0.000 0.870 14 V CB 0.990 32.824 31.823 0.018 0.000 0.984 14 V HN 0.705 nan 8.190 nan 0.000 0.451 15 I N 4.934 125.523 120.570 0.032 0.000 2.390 15 I HA 0.295 4.464 4.170 -0.001 0.000 0.283 15 I C 0.674 176.817 176.117 0.043 0.000 1.016 15 I CA -0.319 61.003 61.300 0.037 0.000 1.151 15 I CB 1.945 39.970 38.000 0.042 0.000 1.293 15 I HN 0.689 nan 8.210 nan 0.000 0.458 16 T N 1.799 116.373 114.554 0.033 0.000 2.913 16 T HA 0.417 4.767 4.350 -0.001 0.000 0.297 16 T C 1.143 175.860 174.700 0.029 0.000 1.029 16 T CA 0.280 62.400 62.100 0.032 0.000 1.104 16 T CB 1.456 70.335 68.868 0.019 0.000 0.964 16 T HN 1.032 nan 8.240 nan 0.000 0.532 17 G N 1.499 110.321 108.800 0.036 0.000 2.198 17 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.260 17 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.260 17 G C 0.886 175.798 174.900 0.020 0.000 1.025 17 G CA 0.207 45.321 45.100 0.022 0.000 0.769 17 G HN 1.474 nan 8.290 nan 0.000 0.507 18 G N -0.617 108.212 108.800 0.049 0.000 2.744 18 G HA2 0.377 4.336 3.960 -0.001 0.000 0.211 18 G HA3 0.377 4.336 3.960 -0.001 0.000 0.211 18 G C 1.550 176.465 174.900 0.026 0.000 1.143 18 G CA 1.479 46.607 45.100 0.045 0.000 0.788 18 G HN 1.454 nan 8.290 nan 0.000 0.534 19 A N -0.669 122.157 122.820 0.011 0.000 2.169 19 A HA 0.538 4.857 4.320 -0.001 0.000 0.212 19 A C 1.192 178.750 177.584 -0.043 0.000 1.153 19 A CA 0.974 52.983 52.037 -0.047 0.000 0.756 19 A CB 0.092 19.039 19.000 -0.088 0.000 0.813 19 A HN 0.368 nan 8.150 nan 0.000 0.471 20 S N -3.903 111.780 115.700 -0.027 0.000 2.625 20 S HA 0.547 5.017 4.470 -0.001 0.000 0.271 20 S C 0.737 175.316 174.600 -0.034 0.000 1.161 20 S CA 0.390 58.572 58.200 -0.029 0.000 0.820 20 S CB 0.714 63.897 63.200 -0.029 0.000 1.137 20 S HN 1.804 nan 8.310 nan 0.000 0.470 21 G N 2.178 110.959 108.800 -0.033 0.000 2.684 21 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.332 21 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.332 21 G C 0.954 175.808 174.900 -0.075 0.000 1.306 21 G CA 0.922 45.995 45.100 -0.046 0.000 1.002 21 G HN 0.978 nan 8.290 nan 0.000 0.545 22 L N 1.202 122.318 121.223 -0.179 0.000 2.083 22 L HA 0.047 4.387 4.340 -0.001 0.000 0.209 22 L C 3.302 180.082 176.870 -0.149 0.000 1.083 22 L CA 1.765 56.423 54.840 -0.303 0.000 0.752 22 L CB -1.051 40.524 42.059 -0.807 0.000 0.899 22 L HN 0.675 nan 8.230 nan 0.000 0.433 23 G N 0.223 108.958 108.800 -0.109 0.000 2.408 23 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 23 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 23 G C 1.592 176.501 174.900 0.014 0.000 1.150 23 G CA 0.529 45.621 45.100 -0.014 0.000 0.776 23 G HN 0.203 nan 8.290 nan 0.000 0.542 24 L N 0.987 122.209 121.223 -0.002 0.000 2.046 24 L HA 0.057 4.396 4.340 -0.001 0.000 0.208 24 L C 2.823 179.708 176.870 0.025 0.000 1.077 24 L CA 2.425 57.270 54.840 0.009 0.000 0.747 24 L CB -0.773 41.283 42.059 -0.005 0.000 0.896 24 L HN 0.205 nan 8.230 nan 0.000 0.432 25 S N -1.691 114.028 115.700 0.033 0.000 2.399 25 S HA -0.186 4.283 4.470 -0.001 0.000 0.231 25 S C 1.859 176.507 174.600 0.080 0.000 1.022 25 S CA 1.721 59.957 58.200 0.059 0.000 0.983 25 S CB -0.400 62.846 63.200 0.078 0.000 0.803 25 S HN 0.682 nan 8.310 nan 0.000 0.480 26 T N 1.828 116.442 114.554 0.100 0.000 2.777 26 T HA 0.033 4.383 4.350 -0.001 0.000 0.266 26 T C 2.082 176.814 174.700 0.053 0.000 1.040 26 T CA 1.256 63.417 62.100 0.102 0.000 1.141 26 T CB -0.645 68.312 68.868 0.148 0.000 0.868 26 T HN 0.511 nan 8.240 nan 0.000 0.444 27 A N 1.838 124.684 122.820 0.042 0.000 1.877 27 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 27 A C 2.252 179.847 177.584 0.018 0.000 1.186 27 A CA 1.677 53.729 52.037 0.024 0.000 0.620 27 A CB -0.472 18.544 19.000 0.026 0.000 0.822 27 A HN 0.460 nan 8.150 nan 0.000 0.443 28 K N -0.865 119.550 120.400 0.025 0.000 2.032 28 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 28 K C 2.417 179.030 176.600 0.021 0.000 1.048 28 K CA 1.679 57.979 56.287 0.022 0.000 0.927 28 K CB -0.191 32.324 32.500 0.025 0.000 0.712 28 K HN 0.468 nan 8.250 nan 0.000 0.441 29 R N 1.130 121.648 120.500 0.030 0.000 2.062 29 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 29 R C 2.284 178.590 176.300 0.010 0.000 1.136 29 R CA 1.179 57.296 56.100 0.028 0.000 0.948 29 R CB -0.224 30.102 30.300 0.043 0.000 0.845 29 R HN 0.118 nan 8.270 nan 0.000 0.430 30 L N 0.235 121.458 121.223 0.001 0.000 2.046 30 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 30 L C 2.454 179.309 176.870 -0.024 0.000 1.077 30 L CA 1.016 55.845 54.840 -0.017 0.000 0.747 30 L CB -0.465 41.579 42.059 -0.025 0.000 0.896 30 L HN 0.098 nan 8.230 nan 0.000 0.432 31 V N 0.401 120.302 119.914 -0.021 0.000 2.427 31 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 31 V C 2.641 178.727 176.094 -0.014 0.000 1.051 31 V CA 1.879 64.164 62.300 -0.025 0.000 1.048 31 V CB -1.186 30.626 31.823 -0.018 0.000 0.666 31 V HN 0.575 nan 8.190 nan 0.000 0.456 32 G N -0.887 107.911 108.800 -0.003 0.000 2.432 32 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 32 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 32 G C 1.320 176.220 174.900 -0.000 0.000 1.135 32 G CA 0.378 45.480 45.100 0.002 0.000 0.767 32 G HN 0.502 nan 8.290 nan 0.000 0.550 33 Q N -0.074 119.723 119.800 -0.005 0.000 2.280 33 Q HA 0.219 4.559 4.340 -0.001 0.000 0.202 33 Q C 1.542 177.533 176.000 -0.016 0.000 0.903 33 Q CA 0.533 56.331 55.803 -0.008 0.000 0.948 33 Q CB 0.606 29.337 28.738 -0.011 0.000 1.058 33 Q HN 0.551 nan 8.270 nan 0.000 0.493 34 G N 0.341 109.129 108.800 -0.020 0.000 2.157 34 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.239 34 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.239 34 G C 0.336 175.209 174.900 -0.045 0.000 0.982 34 G CA 0.102 45.187 45.100 -0.026 0.000 0.650 34 G HN 0.574 nan 8.290 nan 0.000 0.527 35 A N -0.192 122.594 122.820 -0.057 0.000 2.242 35 A HA 0.918 5.237 4.320 -0.001 0.000 0.304 35 A C 0.739 178.239 177.584 -0.139 0.000 1.100 35 A CA 0.765 52.748 52.037 -0.089 0.000 0.860 35 A CB 0.614 19.566 19.000 -0.079 0.000 1.168 35 A HN 1.635 nan 8.150 nan 0.000 0.503 36 T N -1.647 112.768 114.554 -0.231 0.000 2.859 36 T HA 0.735 5.085 4.350 -0.001 0.000 0.281 36 T C -0.362 174.134 174.700 -0.340 0.000 1.005 36 T CA 0.006 61.865 62.100 -0.403 0.000 1.025 36 T CB 1.506 69.870 68.868 -0.840 0.000 0.977 36 T HN 1.595 nan 8.240 nan 0.000 0.458 37 A N 2.118 124.782 122.820 -0.259 0.000 2.386 37 A HA 0.740 5.059 4.320 -0.001 0.000 0.311 37 A C -0.786 176.786 177.584 -0.021 0.000 1.068 37 A CA -0.853 51.114 52.037 -0.115 0.000 0.743 37 A CB 1.735 20.709 19.000 -0.044 0.000 1.258 37 A HN 0.840 nan 8.150 nan 0.000 0.429 38 V N 3.286 123.223 119.914 0.039 0.000 2.384 38 V HA 0.325 4.444 4.120 -0.001 0.000 0.287 38 V C -0.337 175.821 176.094 0.106 0.000 1.020 38 V CA -0.284 62.089 62.300 0.120 0.000 0.850 38 V CB 1.205 33.111 31.823 0.138 0.000 0.987 38 V HN 0.729 nan 8.190 nan 0.000 0.436 39 L N 6.073 127.391 121.223 0.158 0.000 2.283 39 L HA 0.500 4.839 4.340 -0.001 0.000 0.287 39 L C -0.277 176.725 176.870 0.220 0.000 1.073 39 L CA -0.137 54.817 54.840 0.190 0.000 0.822 39 L CB 0.896 43.095 42.059 0.234 0.000 1.186 39 L HN 0.495 nan 8.230 nan 0.000 0.436 40 L N 4.576 125.877 121.223 0.131 0.000 2.265 40 L HA 0.544 4.884 4.340 -0.001 0.000 0.289 40 L C -0.825 176.126 176.870 0.134 0.000 1.033 40 L CA 0.186 55.074 54.840 0.079 0.000 0.814 40 L CB 0.871 42.945 42.059 0.024 0.000 1.203 40 L HN 0.653 nan 8.230 nan 0.000 0.423 41 D N 2.485 123.013 120.400 0.213 0.000 2.671 41 D HA 0.223 4.862 4.640 -0.001 0.000 0.273 41 D C -1.000 175.450 176.300 0.251 0.000 1.264 41 D CA -0.268 53.870 54.000 0.231 0.000 0.788 41 D CB 2.507 43.454 40.800 0.245 0.000 1.324 41 D HN 0.324 nan 8.370 nan 0.000 0.424 42 V N -0.278 119.738 119.914 0.172 0.000 3.096 42 V HA 0.278 4.397 4.120 -0.001 0.000 0.306 42 V C -1.731 174.501 176.094 0.231 0.000 1.088 42 V CA -0.695 61.691 62.300 0.144 0.000 1.129 42 V CB 0.516 32.388 31.823 0.081 0.000 1.014 42 V HN 0.496 nan 8.190 nan 0.000 0.486 43 P HA -0.072 nan 4.420 nan 0.000 0.216 43 P C 0.891 178.276 177.300 0.142 0.000 1.150 43 P CA 1.458 64.676 63.100 0.198 0.000 0.837 43 P CB -0.085 31.679 31.700 0.107 0.000 0.786 44 N N -0.892 117.858 118.700 0.083 0.000 2.521 44 N HA -0.022 4.717 4.740 -0.001 0.000 0.188 44 N C 0.721 176.240 175.510 0.015 0.000 1.146 44 N CA 0.336 53.410 53.050 0.042 0.000 0.893 44 N CB -0.573 37.931 38.487 0.029 0.000 0.975 44 N HN 0.285 nan 8.380 nan 0.000 0.451 45 S N -0.107 115.602 115.700 0.014 0.000 2.652 45 S HA 0.243 4.712 4.470 -0.001 0.000 0.267 45 S C 0.782 175.304 174.600 -0.130 0.000 1.201 45 S CA -0.526 57.648 58.200 -0.045 0.000 0.996 45 S CB 1.201 64.383 63.200 -0.031 0.000 1.054 45 S HN -0.050 nan 8.310 nan 0.000 0.561 46 E N 0.288 120.391 120.200 -0.162 0.000 2.359 46 E HA 0.155 4.504 4.350 -0.001 0.000 0.187 46 E C 1.698 178.085 176.600 -0.356 0.000 1.081 46 E CA 0.253 56.533 56.400 -0.201 0.000 0.929 46 E CB -0.651 28.973 29.700 -0.126 0.000 1.086 46 E HN 0.831 nan 8.360 nan 0.000 0.462 47 G N 1.898 110.301 108.800 -0.661 0.000 2.529 47 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.219 47 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.219 47 G C 1.567 175.928 174.900 -0.898 0.000 1.177 47 G CA 1.193 45.625 45.100 -1.114 0.000 0.773 47 G HN 0.338 nan 8.290 nan 0.000 0.573 48 E N 0.149 119.818 120.200 -0.886 0.000 2.077 48 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 48 E C 2.627 179.147 176.600 -0.134 0.000 0.989 48 E CA 2.167 58.408 56.400 -0.266 0.000 0.800 48 E CB -0.536 29.136 29.700 -0.046 0.000 0.746 48 E HN 0.439 nan 8.360 nan 0.000 0.452 49 T N -1.359 113.105 114.554 -0.148 0.000 2.985 49 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 49 T C 1.499 176.156 174.700 -0.071 0.000 1.076 49 T CA 0.887 62.939 62.100 -0.080 0.000 1.135 49 T CB -0.222 68.608 68.868 -0.063 0.000 0.890 49 T HN 0.072 nan 8.240 nan 0.000 0.480 50 E N 1.476 121.614 120.200 -0.104 0.000 2.106 50 E HA 0.054 4.403 4.350 -0.001 0.000 0.192 50 E C 2.566 179.149 176.600 -0.029 0.000 0.984 50 E CA 1.241 57.602 56.400 -0.064 0.000 0.806 50 E CB -0.689 28.966 29.700 -0.074 0.000 0.750 50 E HN 0.723 nan 8.360 nan 0.000 0.458 51 A N 1.591 124.398 122.820 -0.023 0.000 1.969 51 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 51 A C 2.144 179.753 177.584 0.042 0.000 1.169 51 A CA 1.662 53.723 52.037 0.040 0.000 0.635 51 A CB -0.330 18.735 19.000 0.108 0.000 0.810 51 A HN 0.138 nan 8.150 nan 0.000 0.445 52 K N 0.008 120.422 120.400 0.024 0.000 2.062 52 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 52 K C 1.899 178.509 176.600 0.016 0.000 1.051 52 K CA 1.449 57.751 56.287 0.025 0.000 0.941 52 K CB -0.172 32.337 32.500 0.015 0.000 0.719 52 K HN 0.407 nan 8.250 nan 0.000 0.440 53 K N 0.581 120.984 120.400 0.005 0.000 2.152 53 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 53 K C 1.953 178.560 176.600 0.010 0.000 1.048 53 K CA 1.129 57.418 56.287 0.004 0.000 0.933 53 K CB -0.040 32.457 32.500 -0.004 0.000 0.721 53 K HN 0.190 nan 8.250 nan 0.000 0.447 54 L N -0.128 121.104 121.223 0.015 0.000 2.478 54 L HA 0.007 4.347 4.340 -0.001 0.000 0.223 54 L C 0.967 177.852 176.870 0.024 0.000 1.140 54 L CA 0.237 55.088 54.840 0.018 0.000 0.842 54 L CB -0.271 41.799 42.059 0.019 0.000 0.953 54 L HN 0.424 nan 8.230 nan 0.000 0.452 55 G N -1.171 107.648 108.800 0.032 0.000 2.483 55 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.521 55 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.521 55 G C 0.477 175.411 174.900 0.056 0.000 1.278 55 G CA -0.485 44.638 45.100 0.037 0.000 0.965 55 G HN 0.090 nan 8.290 nan 0.000 0.504 56 G N -0.636 108.200 108.800 0.061 0.000 2.598 56 G HA2 0.051 4.010 3.960 -0.001 0.000 0.215 56 G HA3 0.051 4.010 3.960 -0.001 0.000 0.215 56 G C 0.988 175.967 174.900 0.131 0.000 1.131 56 G CA 1.314 46.467 45.100 0.088 0.000 0.785 56 G HN 0.610 nan 8.290 nan 0.000 0.539 57 N N -0.349 118.403 118.700 0.087 0.000 2.276 57 N HA 0.113 4.852 4.740 -0.001 0.000 0.212 57 N C -0.761 174.762 175.510 0.022 0.000 1.127 57 N CA -0.064 53.018 53.050 0.054 0.000 0.834 57 N CB 0.482 38.955 38.487 -0.024 0.000 1.014 57 N HN 0.160 nan 8.380 nan 0.000 0.491 58 C N 1.565 120.923 119.300 0.097 0.000 2.432 58 C HA 0.644 5.104 4.460 -0.001 0.000 0.334 58 C C -0.386 174.702 174.990 0.165 0.000 1.155 58 C CA -1.002 58.075 59.018 0.099 0.000 1.335 58 C CB -0.904 26.871 27.740 0.057 0.000 1.964 58 C HN 0.358 nan 8.230 nan 0.000 0.444 59 I N 2.165 122.868 120.570 0.222 0.000 2.797 59 I HA 0.753 4.922 4.170 -0.001 0.000 0.307 59 I C -1.112 175.151 176.117 0.243 0.000 1.033 59 I CA -0.684 60.746 61.300 0.216 0.000 1.071 59 I CB 1.739 39.861 38.000 0.204 0.000 1.255 59 I HN 0.510 nan 8.210 nan 0.000 0.445 60 F N 3.936 123.919 119.950 0.055 0.000 2.420 60 F HA 0.790 5.317 4.527 -0.000 0.000 0.342 60 F C -0.387 175.432 175.800 0.031 0.000 1.113 60 F CA -1.224 56.799 58.000 0.038 0.000 1.059 60 F CB 1.460 40.475 39.000 0.026 0.000 1.128 60 F HN 0.673 nan 8.300 nan 0.000 0.475 61 A N 8.306 130.802 122.820 -0.540 0.000 2.409 61 A HA 0.580 4.899 4.320 -0.001 0.000 0.300 61 A C -2.880 174.227 177.584 -0.794 0.000 1.273 61 A CA -1.645 50.050 52.037 -0.570 0.000 0.774 61 A CB 0.220 19.087 19.000 -0.222 0.000 1.144 61 A HN 0.489 nan 8.150 nan 0.000 0.472 62 P HA 0.418 nan 4.420 nan 0.000 0.271 62 P C -0.373 176.791 177.300 -0.226 0.000 1.226 62 P CA 0.374 63.141 63.100 -0.555 0.000 0.765 62 P CB 1.267 32.753 31.700 -0.357 0.000 0.835 63 A N 3.150 125.907 122.820 -0.105 0.000 2.565 63 A HA 0.363 4.682 4.320 -0.001 0.000 0.298 63 A C -1.068 176.511 177.584 -0.009 0.000 1.062 63 A CA -0.726 51.279 52.037 -0.055 0.000 0.723 63 A CB 0.998 19.960 19.000 -0.064 0.000 1.282 63 A HN 0.525 nan 8.150 nan 0.000 0.400 64 N N 1.667 120.365 118.700 -0.003 0.000 2.434 64 N HA 0.251 4.990 4.740 -0.001 0.000 0.272 64 N C 1.368 176.880 175.510 0.004 0.000 1.040 64 N CA 0.386 53.441 53.050 0.009 0.000 0.956 64 N CB 1.787 40.280 38.487 0.011 0.000 1.108 64 N HN 1.036 nan 8.380 nan 0.000 0.481 65 V N 1.624 121.543 119.914 0.008 0.000 2.867 65 V HA -0.136 3.983 4.120 -0.001 0.000 0.260 65 V C 1.880 177.979 176.094 0.008 0.000 1.099 65 V CA 2.033 64.336 62.300 0.005 0.000 1.122 65 V CB -1.523 30.304 31.823 0.007 0.000 0.708 65 V HN 0.786 nan 8.190 nan 0.000 0.490 66 T N -2.547 112.014 114.554 0.011 0.000 3.113 66 T HA 0.089 4.438 4.350 -0.001 0.000 0.256 66 T C 1.032 175.740 174.700 0.013 0.000 1.131 66 T CA 0.776 62.885 62.100 0.015 0.000 1.074 66 T CB -0.221 68.657 68.868 0.016 0.000 0.944 66 T HN 0.576 nan 8.240 nan 0.000 0.516 67 S N 0.864 116.568 115.700 0.006 0.000 2.438 67 S HA 0.256 4.725 4.470 -0.001 0.000 0.293 67 S C 1.051 175.650 174.600 -0.003 0.000 1.141 67 S CA -0.702 57.499 58.200 0.002 0.000 1.080 67 S CB 1.345 64.544 63.200 -0.002 0.000 0.978 67 S HN 0.507 nan 8.310 nan 0.000 0.479 68 E N 4.520 124.720 120.200 -0.001 0.000 2.058 68 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 68 E C 1.457 178.049 176.600 -0.013 0.000 0.997 68 E CA 1.449 57.846 56.400 -0.006 0.000 0.801 68 E CB -0.034 29.666 29.700 -0.001 0.000 0.746 68 E HN 0.769 nan 8.360 nan 0.000 0.450 69 K N 0.247 120.640 120.400 -0.011 0.000 2.026 69 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 69 K C 2.199 178.786 176.600 -0.022 0.000 1.048 69 K CA 1.771 58.048 56.287 -0.016 0.000 0.929 69 K CB -0.062 32.430 32.500 -0.013 0.000 0.713 69 K HN 0.208 nan 8.250 nan 0.000 0.439 70 E N 0.345 120.531 120.200 -0.023 0.000 2.152 70 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 70 E C 2.024 178.601 176.600 -0.038 0.000 0.983 70 E CA 0.829 57.210 56.400 -0.033 0.000 0.818 70 E CB 0.100 29.782 29.700 -0.030 0.000 0.758 70 E HN 0.021 nan 8.360 nan 0.000 0.467 71 V N 1.148 121.044 119.914 -0.030 0.000 2.307 71 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 71 V C 2.421 178.494 176.094 -0.035 0.000 1.045 71 V CA 1.860 64.141 62.300 -0.033 0.000 1.024 71 V CB -0.401 31.404 31.823 -0.030 0.000 0.651 71 V HN 0.184 nan 8.190 nan 0.000 0.449 72 Q N 0.568 120.348 119.800 -0.032 0.000 2.077 72 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 72 Q C 2.126 178.107 176.000 -0.033 0.000 0.989 72 Q CA 2.454 58.238 55.803 -0.031 0.000 0.853 72 Q CB -0.589 28.133 28.738 -0.027 0.000 0.907 72 Q HN 0.618 nan 8.270 nan 0.000 0.418 73 A N -0.037 122.761 122.820 -0.036 0.000 1.898 73 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 73 A C 2.270 179.824 177.584 -0.050 0.000 1.181 73 A CA 1.747 53.759 52.037 -0.042 0.000 0.620 73 A CB -1.128 17.844 19.000 -0.046 0.000 0.819 73 A HN 0.523 nan 8.150 nan 0.000 0.442 74 A N -0.155 122.631 122.820 -0.055 0.000 1.902 74 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 74 A C 2.149 179.713 177.584 -0.033 0.000 1.181 74 A CA 1.496 53.498 52.037 -0.058 0.000 0.623 74 A CB -0.577 18.383 19.000 -0.066 0.000 0.818 74 A HN 0.479 nan 8.150 nan 0.000 0.443 75 L N -0.942 120.266 121.223 -0.026 0.000 2.093 75 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 75 L C 2.741 179.604 176.870 -0.011 0.000 1.085 75 L CA 1.624 56.456 54.840 -0.013 0.000 0.755 75 L CB -1.035 41.013 42.059 -0.019 0.000 0.904 75 L HN 0.320 nan 8.230 nan 0.000 0.435 76 T N 0.572 115.112 114.554 -0.023 0.000 2.708 76 T HA -0.206 4.144 4.350 -0.001 0.000 0.266 76 T C 1.862 176.543 174.700 -0.033 0.000 1.037 76 T CA 1.461 63.546 62.100 -0.026 0.000 1.146 76 T CB -0.283 68.567 68.868 -0.030 0.000 0.865 76 T HN 0.131 nan 8.240 nan 0.000 0.435 77 L N 1.524 122.722 121.223 -0.042 0.000 2.042 77 L HA 0.010 4.349 4.340 -0.001 0.000 0.210 77 L C 2.588 179.423 176.870 -0.058 0.000 1.076 77 L CA 1.994 56.798 54.840 -0.060 0.000 0.749 77 L CB -1.093 40.926 42.059 -0.067 0.000 0.893 77 L HN 0.225 nan 8.230 nan 0.000 0.432 78 A N -0.452 122.369 122.820 0.001 0.000 1.902 78 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 78 A C 2.481 180.116 177.584 0.085 0.000 1.181 78 A CA 2.060 54.153 52.037 0.092 0.000 0.623 78 A CB -0.687 18.388 19.000 0.125 0.000 0.818 78 A HN 0.545 nan 8.150 nan 0.000 0.443 79 K N -0.769 119.653 120.400 0.037 0.000 2.097 79 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 79 K C 1.772 178.367 176.600 -0.008 0.000 1.050 79 K CA 1.522 57.827 56.287 0.030 0.000 0.938 79 K CB -0.129 32.379 32.500 0.014 0.000 0.718 79 K HN 0.270 nan 8.250 nan 0.000 0.442 80 E N 1.342 121.515 120.200 -0.046 0.000 2.031 80 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 80 E C 1.956 178.474 176.600 -0.136 0.000 0.994 80 E CA 1.142 57.497 56.400 -0.076 0.000 0.800 80 E CB -0.057 29.594 29.700 -0.082 0.000 0.752 80 E HN 0.148 nan 8.360 nan 0.000 0.447 81 K N -0.683 119.566 120.400 -0.252 0.000 2.025 81 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 81 K C 1.594 177.846 176.600 -0.580 0.000 1.049 81 K CA 0.920 56.895 56.287 -0.520 0.000 0.933 81 K CB -0.113 31.845 32.500 -0.903 0.000 0.714 81 K HN 0.157 nan 8.250 nan 0.000 0.438 82 F N -1.106 118.841 119.950 -0.005 0.000 2.682 82 F HA 0.235 4.762 4.527 -0.001 0.000 0.308 82 F C 1.474 177.271 175.800 -0.004 0.000 1.093 82 F CA 0.383 58.381 58.000 -0.003 0.000 1.244 82 F CB 0.601 39.600 39.000 -0.002 0.000 1.052 82 F HN 0.229 nan 8.300 nan 0.000 0.573 83 G N 1.234 110.101 108.800 0.110 0.000 2.284 83 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.247 83 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.247 83 G C 0.502 175.439 174.900 0.062 0.000 1.012 83 G CA 0.332 45.473 45.100 0.068 0.000 0.618 83 G HN 0.562 nan 8.290 nan 0.000 0.521 84 R N -1.407 119.145 120.500 0.085 0.000 2.764 84 R HA 0.759 5.098 4.340 -0.001 0.000 0.276 84 R C -1.611 174.725 176.300 0.059 0.000 1.021 84 R CA -1.146 54.986 56.100 0.054 0.000 0.870 84 R CB 0.631 30.952 30.300 0.036 0.000 1.293 84 R HN 0.349 nan 8.270 nan 0.000 0.469 85 I N 0.927 121.516 120.570 0.032 0.000 2.478 85 I HA 0.279 4.448 4.170 -0.001 0.000 0.287 85 I C -0.466 175.653 176.117 0.003 0.000 1.042 85 I CA -0.638 60.675 61.300 0.022 0.000 1.067 85 I CB 2.278 40.288 38.000 0.018 0.000 1.233 85 I HN 0.706 nan 8.210 nan 0.000 0.431 86 D N 4.206 124.601 120.400 -0.008 0.000 2.422 86 D HA 0.181 4.820 4.640 -0.001 0.000 0.218 86 D C 0.096 176.385 176.300 -0.018 0.000 1.047 86 D CA 0.960 54.952 54.000 -0.014 0.000 0.885 86 D CB 1.648 42.437 40.800 -0.019 0.000 1.035 86 D HN 0.137 nan 8.370 nan 0.000 0.502 87 V N 0.768 120.669 119.914 -0.021 0.000 2.760 87 V HA 0.672 4.791 4.120 -0.001 0.000 0.309 87 V C -0.940 175.144 176.094 -0.017 0.000 1.077 87 V CA -0.992 61.295 62.300 -0.022 0.000 0.910 87 V CB 2.136 33.942 31.823 -0.028 0.000 1.008 87 V HN 0.105 nan 8.190 nan 0.000 0.424 88 A N 3.738 126.549 122.820 -0.015 0.000 2.356 88 A HA 0.906 5.226 4.320 -0.001 0.000 0.310 88 A C -1.193 176.390 177.584 -0.002 0.000 1.075 88 A CA -0.572 51.459 52.037 -0.009 0.000 0.746 88 A CB 1.844 20.834 19.000 -0.016 0.000 1.221 88 A HN 0.751 nan 8.150 nan 0.000 0.443 89 V N 3.632 123.553 119.914 0.011 0.000 2.407 89 V HA 0.302 4.421 4.120 -0.001 0.000 0.291 89 V C -0.518 175.598 176.094 0.036 0.000 1.018 89 V CA -0.963 61.355 62.300 0.031 0.000 0.842 89 V CB 1.564 33.418 31.823 0.052 0.000 0.996 89 V HN 0.856 nan 8.190 nan 0.000 0.426 90 N N 3.267 121.988 118.700 0.035 0.000 2.437 90 N HA 0.235 4.975 4.740 -0.001 0.000 0.243 90 N C 0.092 175.616 175.510 0.023 0.000 1.041 90 N CA -0.163 52.901 53.050 0.023 0.000 0.940 90 N CB 1.609 40.103 38.487 0.012 0.000 1.133 90 N HN 0.706 nan 8.380 nan 0.000 0.506 91 C N 0.471 119.776 119.300 0.007 0.000 3.559 91 C HA 0.308 4.767 4.460 -0.001 0.000 0.314 91 C C 1.333 176.304 174.990 -0.032 0.000 1.419 91 C CA -0.518 58.479 59.018 -0.034 0.000 1.775 91 C CB -0.715 26.982 27.740 -0.072 0.000 2.430 91 C HN 0.724 nan 8.230 nan 0.000 0.686 92 A N 1.188 124.003 122.820 -0.009 0.000 2.520 92 A HA 0.534 4.854 4.320 -0.001 0.000 0.245 92 A C 0.535 178.118 177.584 -0.003 0.000 1.072 92 A CA 1.218 53.254 52.037 -0.001 0.000 0.761 92 A CB -0.361 18.645 19.000 0.010 0.000 1.004 92 A HN 0.790 nan 8.150 nan 0.000 0.499 93 G N 0.799 109.603 108.800 0.006 0.000 2.579 93 G HA2 0.564 4.523 3.960 -0.001 0.000 0.292 93 G HA3 0.564 4.523 3.960 -0.001 0.000 0.292 93 G C -0.862 174.065 174.900 0.046 0.000 1.484 93 G CA -0.112 45.003 45.100 0.024 0.000 0.813 93 G HN 1.466 nan 8.290 nan 0.000 0.515 94 I N -2.067 118.548 120.570 0.074 0.000 3.145 94 I HA 0.990 5.159 4.170 -0.001 0.000 0.313 94 I C -0.183 176.009 176.117 0.124 0.000 1.122 94 I CA -1.563 59.778 61.300 0.069 0.000 0.987 94 I CB 2.275 40.299 38.000 0.040 0.000 1.236 94 I HN 1.052 nan 8.210 nan 0.000 0.453 95 A N 2.148 124.989 122.820 0.035 0.000 2.556 95 A HA 0.893 5.213 4.320 -0.001 0.000 0.294 95 A C -0.891 176.663 177.584 -0.051 0.000 1.091 95 A CA -0.418 51.593 52.037 -0.043 0.000 0.704 95 A CB 1.914 20.729 19.000 -0.309 0.000 1.300 95 A HN 1.459 nan 8.150 nan 0.000 0.406 96 V N -2.803 117.082 119.914 -0.047 0.000 3.078 96 V HA 0.970 5.089 4.120 -0.001 0.000 0.311 96 V C -0.282 175.790 176.094 -0.037 0.000 1.138 96 V CA -0.347 61.937 62.300 -0.027 0.000 1.007 96 V CB 1.647 33.477 31.823 0.012 0.000 1.045 96 V HN 2.175 nan 8.190 nan 0.000 0.432 97 A N 3.761 126.560 122.820 -0.035 0.000 2.586 97 A HA 0.886 5.206 4.320 -0.001 0.000 0.320 97 A C -0.739 176.833 177.584 -0.020 0.000 1.281 97 A CA -0.330 51.691 52.037 -0.027 0.000 0.775 97 A CB -0.167 18.807 19.000 -0.043 0.000 1.122 97 A HN 0.925 nan 8.150 nan 0.000 0.470 98 I N 1.908 122.480 120.570 0.003 0.000 2.512 98 I HA 0.269 4.438 4.170 -0.001 0.000 0.287 98 I C -0.134 176.031 176.117 0.080 0.000 1.069 98 I CA -0.614 60.665 61.300 -0.035 0.000 1.056 98 I CB 2.366 40.205 38.000 -0.268 0.000 1.229 98 I HN 0.453 nan 8.210 nan 0.000 0.429 99 K N 3.050 123.475 120.400 0.042 0.000 2.258 99 K HA 0.233 4.552 4.320 -0.001 0.000 0.264 99 K C 0.863 177.591 176.600 0.213 0.000 1.007 99 K CA -0.302 56.032 56.287 0.078 0.000 0.941 99 K CB 0.879 33.344 32.500 -0.058 0.000 0.966 99 K HN 0.558 nan 8.250 nan 0.000 0.480 100 T N 0.542 115.223 114.554 0.212 0.000 2.720 100 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 100 T C -0.173 174.694 174.700 0.277 0.000 1.037 100 T CA 1.480 63.710 62.100 0.218 0.000 1.144 100 T CB -0.188 68.751 68.868 0.118 0.000 0.864 100 T HN 0.526 nan 8.240 nan 0.000 0.444 101 Y N 0.949 121.303 120.300 0.090 0.000 2.362 101 Y HA 0.407 4.956 4.550 -0.001 0.000 0.326 101 Y C -1.047 174.924 175.900 0.118 0.000 1.083 101 Y CA -1.634 56.522 58.100 0.094 0.000 1.073 101 Y CB 0.949 39.446 38.460 0.061 0.000 1.211 101 Y HN 0.164 nan 8.280 nan 0.000 0.433 102 H N 4.823 123.640 119.070 -0.421 0.000 2.556 102 H HA 0.452 5.007 4.556 -0.001 0.000 0.310 102 H C 0.924 175.959 175.328 -0.488 0.000 1.057 102 H CA 0.393 56.234 56.048 -0.345 0.000 1.264 102 H CB 1.278 30.930 29.762 -0.183 0.000 1.404 102 H HN 1.029 nan 8.280 nan 0.000 0.462 103 E N 4.057 124.320 120.200 0.105 0.000 1.987 103 E HA -0.306 4.044 4.350 -0.001 0.000 0.214 103 E C 2.292 178.839 176.600 -0.089 0.000 1.012 103 E CA 2.336 58.725 56.400 -0.018 0.000 0.881 103 E CB -1.278 nan 29.700 nan 0.000 0.806 103 E HN 0.776 nan 8.360 nan 0.000 0.516 104 K N -0.149 120.220 120.400 -0.051 0.000 2.127 104 K HA -0.192 4.128 4.320 -0.001 0.000 0.212 104 K C 2.510 178.957 176.600 -0.255 0.000 1.050 104 K CA 3.708 59.910 56.287 -0.141 0.000 0.929 104 K CB -1.551 nan 32.500 nan 0.000 0.715 104 K HN 0.985 nan 8.250 nan 0.000 0.457 105 K N -1.241 118.872 120.400 -0.477 0.000 2.374 105 K HA 0.364 4.684 4.320 -0.001 0.000 0.196 105 K C 1.298 177.752 176.600 -0.243 0.000 1.023 105 K CA 1.421 57.497 56.287 -0.351 0.000 1.103 105 K CB -1.550 30.685 32.500 -0.441 0.000 0.848 105 K HN 1.812 nan 8.250 nan 0.000 0.528 106 N N 1.094 119.643 118.700 -0.252 0.000 2.725 106 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 106 N C -0.049 175.385 175.510 -0.127 0.000 1.031 106 N CA 1.365 54.307 53.050 -0.180 0.000 0.720 106 N CB -2.365 36.089 38.487 -0.055 0.000 0.930 106 N HN 0.815 nan 8.380 nan 0.000 0.543 107 Q N -0.704 118.991 119.800 -0.175 0.000 2.322 107 Q HA 0.650 4.989 4.340 -0.001 0.000 0.265 107 Q C -0.250 175.773 176.000 0.038 0.000 0.985 107 Q CA -0.709 55.064 55.803 -0.050 0.000 0.849 107 Q CB 2.381 31.082 28.738 -0.062 0.000 1.274 107 Q HN 0.567 nan 8.270 nan 0.000 0.449 108 V N 3.494 123.494 119.914 0.144 0.000 2.567 108 V HA 0.132 4.252 4.120 -0.001 0.000 0.289 108 V C -0.155 176.051 176.094 0.187 0.000 1.049 108 V CA -0.404 62.040 62.300 0.240 0.000 0.969 108 V CB 1.237 33.208 31.823 0.246 0.000 0.995 108 V HN 0.797 nan 8.190 nan 0.000 0.471 109 H N 4.337 123.475 119.070 0.113 0.000 3.125 109 H HA 0.038 4.594 4.556 -0.001 0.000 0.310 109 H C 0.347 175.720 175.328 0.076 0.000 0.980 109 H CA 0.904 57.008 56.048 0.093 0.000 1.422 109 H CB 0.660 30.479 29.762 0.095 0.000 1.432 109 H HN 0.949 nan 8.280 nan 0.000 0.577 110 T N 2.103 116.799 114.554 0.238 0.000 2.868 110 T HA 0.060 4.409 4.350 -0.001 0.000 0.292 110 T C 1.629 176.505 174.700 0.293 0.000 1.028 110 T CA -0.806 61.418 62.100 0.207 0.000 1.059 110 T CB 1.051 69.987 68.868 0.114 0.000 0.991 110 T HN 0.477 nan 8.240 nan 0.000 0.531 111 L N 0.913 122.233 121.223 0.162 0.000 2.093 111 L HA 0.096 4.436 4.340 -0.001 0.000 0.208 111 L C 2.391 179.373 176.870 0.188 0.000 1.085 111 L CA 1.737 56.659 54.840 0.137 0.000 0.755 111 L CB -1.008 41.091 42.059 0.067 0.000 0.904 111 L HN 0.775 nan 8.230 nan 0.000 0.435 112 E N -0.279 120.011 120.200 0.151 0.000 2.106 112 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 112 E C 1.900 178.592 176.600 0.154 0.000 0.984 112 E CA 1.285 57.761 56.400 0.127 0.000 0.806 112 E CB -0.296 29.455 29.700 0.085 0.000 0.750 112 E HN 0.472 nan 8.360 nan 0.000 0.458 113 D N -0.536 119.981 120.400 0.196 0.000 2.144 113 D HA -0.122 4.518 4.640 -0.001 0.000 0.200 113 D C 1.655 178.142 176.300 0.311 0.000 0.978 113 D CA 0.603 54.725 54.000 0.204 0.000 0.833 113 D CB -0.211 40.660 40.800 0.118 0.000 0.961 113 D HN 0.141 nan 8.370 nan 0.000 0.470 114 F N 1.674 121.781 119.950 0.261 0.000 2.084 114 F HA -0.163 4.363 4.527 -0.001 0.000 0.296 114 F C 2.496 178.335 175.800 0.064 0.000 1.111 114 F CA 1.404 59.478 58.000 0.124 0.000 1.224 114 F CB -0.148 38.819 39.000 -0.055 0.000 0.991 114 F HN -0.137 nan 8.300 nan 0.000 0.471 115 Q N -0.072 119.874 119.800 0.243 0.000 2.096 115 Q HA -0.317 4.023 4.340 -0.001 0.000 0.208 115 Q C 2.395 178.413 176.000 0.031 0.000 0.993 115 Q CA 2.280 58.156 55.803 0.121 0.000 0.862 115 Q CB -0.425 28.388 28.738 0.124 0.000 0.915 115 Q HN 0.413 nan 8.270 nan 0.000 0.416 116 R N 0.084 120.610 120.500 0.044 0.000 2.081 116 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 116 R C 2.123 178.416 176.300 -0.012 0.000 1.131 116 R CA 1.290 57.403 56.100 0.021 0.000 0.960 116 R CB -0.061 30.262 30.300 0.038 0.000 0.856 116 R HN 0.118 nan 8.270 nan 0.000 0.436 117 V N 1.284 121.175 119.914 -0.039 0.000 2.358 117 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 117 V C 2.374 178.392 176.094 -0.126 0.000 1.047 117 V CA 1.333 63.593 62.300 -0.066 0.000 1.035 117 V CB -0.379 31.406 31.823 -0.063 0.000 0.658 117 V HN 0.317 nan 8.190 nan 0.000 0.452 118 I N 0.749 121.194 120.570 -0.209 0.000 2.226 118 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 118 I C 2.327 178.390 176.117 -0.090 0.000 1.100 118 I CA 1.577 62.761 61.300 -0.193 0.000 1.374 118 I CB -1.528 36.341 38.000 -0.218 0.000 1.057 118 I HN 0.383 nan 8.210 nan 0.000 0.413 119 N N 0.838 119.507 118.700 -0.052 0.000 2.058 119 N HA -0.123 4.616 4.740 -0.001 0.000 0.191 119 N C 2.038 177.541 175.510 -0.011 0.000 1.037 119 N CA 1.177 54.217 53.050 -0.017 0.000 0.848 119 N CB -0.624 37.863 38.487 0.001 0.000 1.021 119 N HN 0.156 nan 8.380 nan 0.000 0.422 120 V N 1.596 121.502 119.914 -0.013 0.000 2.307 120 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 120 V C 1.736 177.822 176.094 -0.013 0.000 1.045 120 V CA 1.464 63.761 62.300 -0.005 0.000 1.024 120 V CB -0.477 31.348 31.823 0.003 0.000 0.651 120 V HN 0.275 nan 8.190 nan 0.000 0.449 121 N N -0.270 118.408 118.700 -0.036 0.000 2.173 121 N HA -0.031 4.708 4.740 -0.001 0.000 0.184 121 N C 1.484 176.960 175.510 -0.057 0.000 1.025 121 N CA 1.102 54.118 53.050 -0.056 0.000 0.852 121 N CB -0.270 38.154 38.487 -0.105 0.000 0.998 121 N HN 0.363 nan 8.380 nan 0.000 0.427 122 L N 0.496 121.681 121.223 -0.063 0.000 2.185 122 L HA 0.318 4.657 4.340 -0.001 0.000 0.198 122 L C 1.812 178.689 176.870 0.013 0.000 1.079 122 L CA 0.946 55.760 54.840 -0.043 0.000 0.780 122 L CB -0.573 41.438 42.059 -0.080 0.000 0.955 122 L HN 0.007 nan 8.230 nan 0.000 0.462 123 I N 0.034 120.611 120.570 0.011 0.000 2.226 123 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 123 I C 2.390 178.559 176.117 0.087 0.000 1.100 123 I CA 1.374 62.710 61.300 0.060 0.000 1.374 123 I CB -1.013 37.006 38.000 0.032 0.000 1.057 123 I HN 0.447 nan 8.210 nan 0.000 0.413 124 G N -0.043 108.784 108.800 0.045 0.000 2.408 124 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 124 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 124 G C 1.672 176.593 174.900 0.034 0.000 1.150 124 G CA 1.271 46.391 45.100 0.034 0.000 0.776 124 G HN 0.265 nan 8.290 nan 0.000 0.542 125 T N 0.514 115.092 114.554 0.040 0.000 2.777 125 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 125 T C 1.908 176.649 174.700 0.069 0.000 1.040 125 T CA 0.938 63.061 62.100 0.038 0.000 1.141 125 T CB -0.257 68.628 68.868 0.029 0.000 0.868 125 T HN 0.221 nan 8.240 nan 0.000 0.444 126 F N 2.627 122.563 119.950 -0.025 0.000 2.171 126 F HA -0.071 4.455 4.527 -0.001 0.000 0.300 126 F C 2.150 177.941 175.800 -0.015 0.000 1.090 126 F CA 1.007 58.995 58.000 -0.020 0.000 1.293 126 F CB -0.451 38.536 39.000 -0.021 0.000 1.013 126 F HN 0.069 nan 8.300 nan 0.000 0.486 127 N N 0.176 118.874 118.700 -0.004 0.000 2.120 127 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 127 N C 1.773 177.202 175.510 -0.134 0.000 1.024 127 N CA 1.851 54.855 53.050 -0.076 0.000 0.852 127 N CB -0.450 38.044 38.487 0.010 0.000 1.003 127 N HN 0.191 nan 8.380 nan 0.000 0.424 128 V N 0.898 120.757 119.914 -0.092 0.000 2.307 128 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 128 V C 2.277 178.290 176.094 -0.135 0.000 1.045 128 V CA 1.333 63.581 62.300 -0.087 0.000 1.024 128 V CB -0.456 31.340 31.823 -0.046 0.000 0.651 128 V HN 0.316 nan 8.190 nan 0.000 0.449 129 I N 0.690 121.151 120.570 -0.181 0.000 2.099 129 I HA -0.329 3.841 4.170 -0.001 0.000 0.239 129 I C 2.874 178.817 176.117 -0.290 0.000 1.066 129 I CA 2.404 63.576 61.300 -0.213 0.000 1.324 129 I CB -0.623 37.252 38.000 -0.208 0.000 1.037 129 I HN 0.397 nan 8.210 nan 0.000 0.401 130 R N 1.794 121.993 120.500 -0.503 0.000 2.083 130 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 130 R C 2.128 178.295 176.300 -0.221 0.000 1.137 130 R CA 1.728 57.564 56.100 -0.440 0.000 0.951 130 R CB -0.929 29.010 30.300 -0.602 0.000 0.851 130 R HN 0.345 nan 8.270 nan 0.000 0.434 131 L N 0.784 121.900 121.223 -0.178 0.000 2.109 131 L HA -0.030 4.310 4.340 -0.001 0.000 0.207 131 L C 2.603 179.423 176.870 -0.082 0.000 1.086 131 L CA 0.435 55.212 54.840 -0.105 0.000 0.760 131 L CB -0.253 41.756 42.059 -0.083 0.000 0.910 131 L HN 0.091 nan 8.230 nan 0.000 0.437 132 V N -0.046 119.817 119.914 -0.086 0.000 2.719 132 V HA -0.126 3.993 4.120 -0.001 0.000 0.252 132 V C 2.579 178.639 176.094 -0.056 0.000 1.065 132 V CA 1.430 63.695 62.300 -0.059 0.000 1.086 132 V CB 0.128 31.921 31.823 -0.050 0.000 0.700 132 V HN 0.402 nan 8.190 nan 0.000 0.467 133 A N 0.080 122.856 122.820 -0.073 0.000 1.933 133 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 133 A C 2.328 179.887 177.584 -0.042 0.000 1.175 133 A CA 1.858 53.861 52.037 -0.058 0.000 0.628 133 A CB -1.209 17.750 19.000 -0.070 0.000 0.814 133 A HN 0.591 nan 8.150 nan 0.000 0.444 134 G N -0.690 108.082 108.800 -0.045 0.000 2.408 134 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.217 134 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.217 134 G C 1.463 176.349 174.900 -0.024 0.000 1.150 134 G CA 1.206 46.287 45.100 -0.032 0.000 0.776 134 G HN 0.327 nan 8.290 nan 0.000 0.542 135 V N 0.980 120.879 119.914 -0.025 0.000 2.358 135 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 135 V C 2.855 178.942 176.094 -0.012 0.000 1.047 135 V CA 1.883 64.173 62.300 -0.016 0.000 1.035 135 V CB -0.407 31.408 31.823 -0.014 0.000 0.658 135 V HN 0.351 nan 8.190 nan 0.000 0.452 136 M N 0.535 120.125 119.600 -0.016 0.000 2.159 136 M HA -0.062 4.417 4.480 -0.001 0.000 0.263 136 M C 2.270 178.564 176.300 -0.010 0.000 1.063 136 M CA 1.919 57.212 55.300 -0.012 0.000 1.110 136 M CB -0.845 31.745 32.600 -0.017 0.000 1.374 136 M HN 0.481 nan 8.290 nan 0.000 0.411 137 G N -0.090 108.702 108.800 -0.013 0.000 2.479 137 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.220 137 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.220 137 G C 1.360 176.256 174.900 -0.007 0.000 1.115 137 G CA 0.589 45.683 45.100 -0.010 0.000 0.757 137 G HN 0.516 nan 8.290 nan 0.000 0.560 138 Q N 0.085 119.881 119.800 -0.006 0.000 2.297 138 Q HA 0.012 4.351 4.340 -0.001 0.000 0.204 138 Q C 0.442 176.442 176.000 -0.001 0.000 0.962 138 Q CA 0.032 55.833 55.803 -0.003 0.000 0.879 138 Q CB 0.044 28.780 28.738 -0.003 0.000 0.947 138 Q HN 0.352 nan 8.270 nan 0.000 0.462 139 N N 1.520 120.220 118.700 -0.001 0.000 2.479 139 N HA 0.079 4.818 4.740 -0.001 0.000 0.257 139 N C -0.112 175.399 175.510 0.001 0.000 1.232 139 N CA 0.402 53.453 53.050 0.001 0.000 0.920 139 N CB 0.391 38.879 38.487 0.001 0.000 1.105 139 N HN 0.257 nan 8.380 nan 0.000 0.444 140 E N 1.684 121.886 120.200 0.002 0.000 2.373 140 E HA 0.225 4.574 4.350 -0.001 0.000 0.267 140 E C -2.266 174.335 176.600 0.002 0.000 1.032 140 E CA -1.553 54.848 56.400 0.002 0.000 0.889 140 E CB -0.579 29.123 29.700 0.003 0.000 0.984 140 E HN 0.351 nan 8.360 nan 0.000 0.425 141 P HA 0.140 nan 4.420 nan 0.000 0.271 141 P C -0.641 176.661 177.300 0.004 0.000 1.216 141 P CA -0.259 62.843 63.100 0.003 0.000 0.776 141 P CB 0.806 32.509 31.700 0.004 0.000 0.881 142 D N 1.302 121.705 120.400 0.004 0.000 2.325 142 D HA 0.060 4.700 4.640 -0.001 0.000 0.262 142 D C 1.662 177.965 176.300 0.005 0.000 1.263 142 D CA 0.111 54.114 54.000 0.004 0.000 1.020 142 D CB -0.790 40.012 40.800 0.003 0.000 1.117 142 D HN 0.340 nan 8.370 nan 0.000 0.545 143 Q N -0.942 118.860 119.800 0.005 0.000 2.226 143 Q HA 0.071 4.411 4.340 -0.001 0.000 0.204 143 Q C 2.038 178.043 176.000 0.008 0.000 0.975 143 Q CA 1.877 57.683 55.803 0.005 0.000 0.866 143 Q CB -1.208 27.531 28.738 0.003 0.000 0.915 143 Q HN 0.744 nan 8.270 nan 0.000 0.440 144 G N -1.912 106.895 108.800 0.012 0.000 3.284 144 G HA2 0.417 4.377 3.960 -0.001 0.000 0.236 144 G HA3 0.417 4.377 3.960 -0.001 0.000 0.236 144 G C 1.194 176.107 174.900 0.022 0.000 1.158 144 G CA 0.482 45.593 45.100 0.019 0.000 0.774 144 G HN 1.559 nan 8.290 nan 0.000 0.545 145 G N -0.720 108.089 108.800 0.015 0.000 2.176 145 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.253 145 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.253 145 G C 0.305 175.212 174.900 0.011 0.000 0.979 145 G CA 0.368 45.476 45.100 0.014 0.000 0.641 145 G HN 0.765 nan 8.290 nan 0.000 0.530 146 Q N -0.065 119.742 119.800 0.011 0.000 2.288 146 Q HA 0.625 4.965 4.340 -0.001 0.000 0.254 146 Q C 1.320 177.321 176.000 0.002 0.000 0.932 146 Q CA -0.583 55.225 55.803 0.007 0.000 0.902 146 Q CB 0.443 29.186 28.738 0.009 0.000 1.203 146 Q HN 0.440 nan 8.270 nan 0.000 0.415 147 R N 2.025 122.524 120.500 -0.001 0.000 2.373 147 R HA 0.313 4.653 4.340 -0.001 0.000 0.221 147 R C 0.001 176.297 176.300 -0.007 0.000 0.893 147 R CA 0.363 56.461 56.100 -0.003 0.000 1.049 147 R CB 1.384 31.681 30.300 -0.004 0.000 1.119 147 R HN 0.766 nan 8.270 nan 0.000 0.535 148 G N -0.228 108.567 108.800 -0.009 0.000 2.356 148 G HA2 0.372 4.331 3.960 -0.001 0.000 0.294 148 G HA3 0.372 4.331 3.960 -0.001 0.000 0.294 148 G C -1.842 173.049 174.900 -0.015 0.000 1.423 148 G CA -0.562 44.530 45.100 -0.013 0.000 0.806 148 G HN -0.098 nan 8.290 nan 0.000 0.527 149 V N 0.467 120.369 119.914 -0.019 0.000 2.668 149 V HA 0.564 4.683 4.120 -0.001 0.000 0.304 149 V C -0.498 175.583 176.094 -0.022 0.000 1.071 149 V CA -0.511 61.776 62.300 -0.021 0.000 0.894 149 V CB 1.691 33.499 31.823 -0.024 0.000 1.008 149 V HN 0.704 nan 8.190 nan 0.000 0.425 150 I N 5.433 125.990 120.570 -0.021 0.000 2.406 150 I HA 0.549 4.718 4.170 -0.001 0.000 0.290 150 I C -0.798 175.310 176.117 -0.015 0.000 0.999 150 I CA -0.417 60.872 61.300 -0.019 0.000 1.124 150 I CB 1.855 39.842 38.000 -0.022 0.000 1.289 150 I HN 0.446 nan 8.210 nan 0.000 0.441 151 I N 6.500 127.064 120.570 -0.010 0.000 2.389 151 I HA 0.353 4.522 4.170 -0.001 0.000 0.288 151 I C -0.486 175.642 176.117 0.018 0.000 0.999 151 I CA -0.605 60.692 61.300 -0.005 0.000 1.129 151 I CB 1.313 39.300 38.000 -0.021 0.000 1.288 151 I HN 0.533 nan 8.210 nan 0.000 0.444 152 N N 3.711 122.425 118.700 0.023 0.000 2.443 152 N HA 0.481 5.220 4.740 -0.001 0.000 0.293 152 N C -0.787 174.757 175.510 0.056 0.000 1.159 152 N CA -0.562 52.508 53.050 0.033 0.000 0.904 152 N CB 2.019 40.517 38.487 0.019 0.000 1.214 152 N HN 0.398 nan 8.380 nan 0.000 0.513 153 T N 0.520 115.102 114.554 0.047 0.000 2.821 153 T HA 0.560 4.910 4.350 -0.001 0.000 0.307 153 T C 0.551 175.245 174.700 -0.010 0.000 1.034 153 T CA -0.565 61.567 62.100 0.054 0.000 0.953 153 T CB 1.222 70.104 68.868 0.024 0.000 0.968 153 T HN 0.587 nan 8.240 nan 0.000 0.462 154 A N 3.018 125.835 122.820 -0.005 0.000 3.763 154 A HA 0.935 5.254 4.320 -0.001 0.000 0.173 154 A C 0.619 178.163 177.584 -0.066 0.000 1.783 154 A CA -0.350 51.645 52.037 -0.072 0.000 1.617 154 A CB 0.105 19.064 19.000 -0.067 0.000 1.579 154 A HN 0.794 nan 8.150 nan 0.000 0.614 155 S N -3.496 112.176 115.700 -0.046 0.000 2.611 155 S HA 0.294 4.763 4.470 -0.001 0.000 0.270 155 S C 0.310 174.964 174.600 0.089 0.000 1.131 155 S CA 0.106 58.331 58.200 0.041 0.000 0.826 155 S CB 0.756 63.978 63.200 0.038 0.000 1.095 155 S HN 1.799 nan 8.310 nan 0.000 0.461 156 V N 1.591 121.616 119.914 0.185 0.000 3.078 156 V HA 0.255 4.374 4.120 -0.001 0.000 0.265 156 V C 2.173 178.376 176.094 0.182 0.000 1.122 156 V CA 1.911 64.369 62.300 0.264 0.000 1.141 156 V CB -1.397 30.570 31.823 0.239 0.000 0.735 156 V HN 1.090 nan 8.190 nan 0.000 0.498 157 A N 0.540 123.433 122.820 0.121 0.000 2.172 157 A HA 0.256 4.576 4.320 -0.001 0.000 0.216 157 A C 2.336 179.887 177.584 -0.055 0.000 1.154 157 A CA 1.501 53.596 52.037 0.096 0.000 0.701 157 A CB -0.640 18.502 19.000 0.237 0.000 0.789 157 A HN 0.961 nan 8.150 nan 0.000 0.465 158 A N -1.620 121.047 122.820 -0.256 0.000 2.119 158 A HA 0.254 4.574 4.320 -0.001 0.000 0.217 158 A C 1.542 178.750 177.584 -0.627 0.000 1.153 158 A CA 1.144 52.866 52.037 -0.526 0.000 0.692 158 A CB -0.410 18.068 19.000 -0.870 0.000 0.799 158 A HN 0.491 nan 8.150 nan 0.000 0.458 159 F N -1.215 118.753 119.950 0.031 0.000 2.592 159 F HA 0.264 4.790 4.527 -0.001 0.000 0.280 159 F C 0.639 176.461 175.800 0.037 0.000 1.083 159 F CA 0.209 58.227 58.000 0.031 0.000 1.365 159 F CB 0.275 39.293 39.000 0.031 0.000 1.100 159 F HN 0.048 nan 8.300 nan 0.000 0.633 160 E N 0.397 120.718 120.200 0.201 0.000 3.846 160 E HA 0.313 4.662 4.350 -0.001 0.000 0.216 160 E C 0.335 176.995 176.600 0.101 0.000 1.092 160 E CA -0.316 56.165 56.400 0.135 0.000 1.370 160 E CB 0.561 30.337 29.700 0.128 0.000 1.227 160 E HN 0.170 nan 8.360 nan 0.000 0.442 161 G N 1.195 110.044 108.800 0.082 0.000 2.265 161 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.240 161 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.240 161 G C 0.064 175.007 174.900 0.072 0.000 1.270 161 G CA -0.119 45.030 45.100 0.082 0.000 0.901 161 G HN 0.194 nan 8.290 nan 0.000 0.507 162 Q N 0.217 120.058 119.800 0.069 0.000 2.222 162 Q HA 0.310 4.649 4.340 -0.001 0.000 0.211 162 Q C 0.265 176.289 176.000 0.041 0.000 1.013 162 Q CA -0.964 54.868 55.803 0.048 0.000 0.993 162 Q CB 1.401 30.160 28.738 0.035 0.000 1.151 162 Q HN 0.339 nan 8.270 nan 0.000 0.544 163 V N 1.118 121.046 119.914 0.024 0.000 2.584 163 V HA 0.037 4.156 4.120 -0.001 0.000 0.303 163 V C 1.241 177.342 176.094 0.011 0.000 1.035 163 V CA 2.025 64.332 62.300 0.012 0.000 1.172 163 V CB -0.078 31.738 31.823 -0.011 0.000 0.896 163 V HN 1.109 nan 8.190 nan 0.000 0.486 164 G N 3.820 112.637 108.800 0.028 0.000 2.176 164 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.253 164 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.253 164 G C 0.529 175.474 174.900 0.076 0.000 0.979 164 G CA 0.434 45.558 45.100 0.040 0.000 0.641 164 G HN 0.675 nan 8.290 nan 0.000 0.530 165 Q N -0.281 119.571 119.800 0.088 0.000 2.220 165 Q HA 0.572 4.911 4.340 -0.001 0.000 0.205 165 Q C 2.517 178.615 176.000 0.163 0.000 0.865 165 Q CA 0.480 56.356 55.803 0.123 0.000 0.960 165 Q CB 0.450 29.258 28.738 0.117 0.000 1.097 165 Q HN 0.652 nan 8.270 nan 0.000 0.493 166 A N 1.268 124.189 122.820 0.169 0.000 1.892 166 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 166 A C 2.243 179.953 177.584 0.211 0.000 1.188 166 A CA 2.007 54.153 52.037 0.180 0.000 0.631 166 A CB -0.611 18.489 19.000 0.167 0.000 0.822 166 A HN 0.444 nan 8.150 nan 0.000 0.447 167 A N -1.753 121.197 122.820 0.216 0.000 1.877 167 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 167 A C 2.186 179.720 177.584 -0.083 0.000 1.186 167 A CA 1.758 53.756 52.037 -0.065 0.000 0.620 167 A CB -0.924 18.088 19.000 0.021 0.000 0.822 167 A HN 0.725 nan 8.150 nan 0.000 0.443 168 Y N 1.242 121.500 120.300 -0.070 0.000 2.128 168 Y HA -0.217 4.333 4.550 -0.001 0.000 0.284 168 Y C 2.848 178.702 175.900 -0.076 0.000 1.154 168 Y CA 1.902 59.959 58.100 -0.071 0.000 1.149 168 Y CB -0.426 38.016 38.460 -0.029 0.000 0.976 168 Y HN 0.306 nan 8.280 nan 0.000 0.505 169 S N 0.137 115.869 115.700 0.054 0.000 2.370 169 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 169 S C 2.258 176.792 174.600 -0.110 0.000 1.033 169 S CA 1.081 59.255 58.200 -0.044 0.000 1.011 169 S CB -0.847 62.374 63.200 0.034 0.000 0.852 169 S HN 0.639 nan 8.310 nan 0.000 0.457 170 A N 1.781 124.561 122.820 -0.067 0.000 1.877 170 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 170 A C 2.397 179.885 177.584 -0.160 0.000 1.186 170 A CA 2.163 54.157 52.037 -0.071 0.000 0.620 170 A CB -1.105 17.904 19.000 0.015 0.000 0.822 170 A HN 0.638 nan 8.150 nan 0.000 0.443 171 S N -0.469 115.089 115.700 -0.236 0.000 2.382 171 S HA -0.155 4.314 4.470 -0.001 0.000 0.228 171 S C 1.806 176.257 174.600 -0.248 0.000 1.027 171 S CA 1.462 59.517 58.200 -0.241 0.000 0.991 171 S CB -0.229 62.818 63.200 -0.255 0.000 0.823 171 S HN 0.426 nan 8.310 nan 0.000 0.469 172 K N 1.290 121.494 120.400 -0.328 0.000 2.228 172 K HA 0.199 4.518 4.320 -0.001 0.000 0.202 172 K C 2.316 178.759 176.600 -0.262 0.000 1.051 172 K CA 1.075 57.166 56.287 -0.326 0.000 0.960 172 K CB -1.266 30.967 32.500 -0.444 0.000 0.743 172 K HN 0.534 nan 8.250 nan 0.000 0.458 173 G N 0.742 109.397 108.800 -0.242 0.000 2.421 173 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.217 173 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.217 173 G C 1.631 176.444 174.900 -0.146 0.000 1.143 173 G CA 0.867 45.836 45.100 -0.219 0.000 0.784 173 G HN 0.398 nan 8.290 nan 0.000 0.541 174 G N 1.079 109.803 108.800 -0.126 0.000 2.408 174 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.217 174 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.217 174 G C 1.733 176.584 174.900 -0.081 0.000 1.150 174 G CA 0.707 45.750 45.100 -0.094 0.000 0.776 174 G HN 0.433 nan 8.290 nan 0.000 0.542 175 I N 0.357 120.871 120.570 -0.093 0.000 2.179 175 I HA -0.166 4.004 4.170 -0.001 0.000 0.242 175 I C 2.785 178.876 176.117 -0.044 0.000 1.088 175 I CA 0.511 61.776 61.300 -0.059 0.000 1.357 175 I CB -0.324 37.635 38.000 -0.070 0.000 1.051 175 I HN 0.018 nan 8.210 nan 0.000 0.409 176 V N 1.091 120.961 119.914 -0.072 0.000 2.255 176 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 176 V C 2.614 178.701 176.094 -0.012 0.000 1.051 176 V CA 2.379 64.658 62.300 -0.035 0.000 1.018 176 V CB -1.546 30.224 31.823 -0.088 0.000 0.641 176 V HN 0.600 nan 8.190 nan 0.000 0.445 177 G N 0.314 109.095 108.800 -0.032 0.000 2.442 177 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.219 177 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.219 177 G C 1.479 176.371 174.900 -0.013 0.000 1.141 177 G CA 1.288 46.376 45.100 -0.019 0.000 0.763 177 G HN 0.653 nan 8.290 nan 0.000 0.554 178 M N -0.233 119.358 119.600 -0.015 0.000 2.561 178 M HA 0.281 4.760 4.480 -0.001 0.000 0.238 178 M C 1.815 178.129 176.300 0.024 0.000 1.131 178 M CA 0.946 56.247 55.300 0.001 0.000 1.046 178 M CB -0.263 32.336 32.600 -0.002 0.000 1.532 178 M HN -0.082 nan 8.290 nan 0.000 0.497 179 T N 2.203 116.768 114.554 0.019 0.000 2.674 179 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 179 T C 1.685 176.395 174.700 0.016 0.000 1.039 179 T CA 1.726 63.839 62.100 0.022 0.000 1.150 179 T CB -0.227 68.654 68.868 0.022 0.000 0.864 179 T HN 0.411 nan 8.240 nan 0.000 0.427 180 L N 2.391 123.621 121.223 0.012 0.000 2.056 180 L HA 0.038 4.377 4.340 -0.001 0.000 0.207 180 L C -0.796 176.077 176.870 0.006 0.000 1.078 180 L CA 1.729 56.572 54.840 0.004 0.000 0.749 180 L CB -1.205 40.855 42.059 0.003 0.000 0.901 180 L HN 0.135 nan 8.230 nan 0.000 0.433 181 P HA -0.140 nan 4.420 nan 0.000 0.219 181 P C 2.066 179.383 177.300 0.029 0.000 1.150 181 P CA 1.670 64.779 63.100 0.015 0.000 0.814 181 P CB -0.015 31.692 31.700 0.011 0.000 0.787 182 I N -0.159 120.436 120.570 0.043 0.000 2.286 182 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 182 I C 2.546 178.678 176.117 0.025 0.000 1.104 182 I CA 1.235 62.569 61.300 0.056 0.000 1.397 182 I CB -0.847 37.204 38.000 0.086 0.000 1.072 182 I HN -0.103 nan 8.210 nan 0.000 0.417 183 A N 1.108 123.934 122.820 0.010 0.000 1.902 183 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 183 A C 2.386 179.964 177.584 -0.009 0.000 1.181 183 A CA 1.512 53.544 52.037 -0.007 0.000 0.623 183 A CB -0.544 18.444 19.000 -0.021 0.000 0.818 183 A HN 0.313 nan 8.150 nan 0.000 0.443 184 R N -0.440 120.058 120.500 -0.004 0.000 2.092 184 R HA -0.096 4.244 4.340 -0.001 0.000 0.231 184 R C 1.557 177.859 176.300 0.003 0.000 1.119 184 R CA 1.378 57.475 56.100 -0.004 0.000 0.970 184 R CB -0.308 29.990 30.300 -0.003 0.000 0.864 184 R HN 0.452 nan 8.270 nan 0.000 0.440 185 D N 0.585 120.992 120.400 0.012 0.000 2.117 185 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 185 D C 1.543 177.849 176.300 0.009 0.000 0.987 185 D CA 1.143 55.153 54.000 0.017 0.000 0.829 185 D CB 0.071 40.891 40.800 0.034 0.000 0.961 185 D HN 0.205 nan 8.370 nan 0.000 0.460 186 L N 0.172 121.398 121.223 0.004 0.000 2.592 186 L HA 0.263 4.603 4.340 -0.001 0.000 0.227 186 L C 2.138 179.004 176.870 -0.006 0.000 1.127 186 L CA -0.135 54.703 54.840 -0.003 0.000 0.884 186 L CB -0.085 41.969 42.059 -0.007 0.000 1.065 186 L HN -0.094 nan 8.230 nan 0.000 0.457 187 A N 1.549 124.364 122.820 -0.007 0.000 1.883 187 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 187 A C 0.098 177.680 177.584 -0.004 0.000 1.186 187 A CA 1.446 53.477 52.037 -0.009 0.000 0.624 187 A CB -1.642 17.351 19.000 -0.012 0.000 0.822 187 A HN 0.300 nan 8.150 nan 0.000 0.444 188 P HA -0.137 nan 4.420 nan 0.000 0.218 188 P C 1.083 178.384 177.300 0.001 0.000 1.146 188 P CA 1.279 64.380 63.100 0.001 0.000 0.813 188 P CB -0.266 31.435 31.700 0.002 0.000 0.778 189 I N -6.264 114.305 120.570 -0.001 0.000 3.941 189 I HA 0.516 4.685 4.170 -0.001 0.000 0.335 189 I C 0.768 176.883 176.117 -0.003 0.000 1.402 189 I CA 0.070 61.369 61.300 -0.002 0.000 1.112 189 I CB -0.607 37.390 38.000 -0.004 0.000 1.043 189 I HN -0.034 nan 8.210 nan 0.000 0.395 190 G N 2.682 111.481 108.800 -0.002 0.000 2.225 190 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 190 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 190 G C -0.240 174.657 174.900 -0.006 0.000 1.060 190 G CA 0.055 45.154 45.100 -0.002 0.000 0.833 190 G HN 0.516 nan 8.290 nan 0.000 0.498 191 I N 0.309 120.873 120.570 -0.010 0.000 2.382 191 I HA 0.392 4.561 4.170 -0.001 0.000 0.286 191 I C 0.860 176.966 176.117 -0.018 0.000 1.002 191 I CA -0.875 60.417 61.300 -0.014 0.000 1.135 191 I CB 1.218 39.208 38.000 -0.017 0.000 1.288 191 I HN 0.055 nan 8.210 nan 0.000 0.448 192 R N 4.670 125.158 120.500 -0.020 0.000 2.490 192 R HA 0.639 4.979 4.340 -0.001 0.000 0.278 192 R C -1.014 175.271 176.300 -0.024 0.000 1.069 192 R CA -0.604 55.480 56.100 -0.027 0.000 1.080 192 R CB 1.653 31.935 30.300 -0.029 0.000 1.030 192 R HN 0.323 nan 8.270 nan 0.000 0.491 193 V N 3.350 123.249 119.914 -0.025 0.000 2.482 193 V HA 0.361 4.480 4.120 -0.001 0.000 0.295 193 V C -0.528 175.556 176.094 -0.017 0.000 1.026 193 V CA -0.715 61.576 62.300 -0.016 0.000 0.856 193 V CB 1.843 33.663 31.823 -0.006 0.000 1.001 193 V HN 0.447 nan 8.190 nan 0.000 0.424 194 V N 3.211 123.117 119.914 -0.014 0.000 2.876 194 V HA 0.666 4.786 4.120 -0.001 0.000 0.312 194 V C -0.086 176.008 176.094 -0.001 0.000 1.085 194 V CA -0.408 61.885 62.300 -0.012 0.000 0.945 194 V CB 2.746 34.554 31.823 -0.024 0.000 1.017 194 V HN 0.856 nan 8.190 nan 0.000 0.428 195 T N 4.499 119.061 114.554 0.013 0.000 2.841 195 T HA 0.676 5.025 4.350 -0.001 0.000 0.283 195 T C -0.497 174.228 174.700 0.042 0.000 1.000 195 T CA -0.190 61.927 62.100 0.029 0.000 0.977 195 T CB 1.218 70.107 68.868 0.036 0.000 0.979 195 T HN 0.381 nan 8.240 nan 0.000 0.446 196 I N 2.261 122.864 120.570 0.054 0.000 2.437 196 I HA 0.635 4.804 4.170 -0.001 0.000 0.298 196 I C 0.132 176.321 176.117 0.120 0.000 0.984 196 I CA -0.919 60.426 61.300 0.075 0.000 1.214 196 I CB 1.546 39.574 38.000 0.046 0.000 1.365 196 I HN 0.671 nan 8.210 nan 0.000 0.469 197 A N 7.799 130.705 122.820 0.144 0.000 2.536 197 A HA 0.661 4.980 4.320 -0.001 0.000 0.329 197 A C -2.665 175.031 177.584 0.187 0.000 1.321 197 A CA -1.522 50.615 52.037 0.167 0.000 0.804 197 A CB 0.080 19.230 19.000 0.251 0.000 1.126 197 A HN 0.313 nan 8.150 nan 0.000 0.480 198 P HA 0.312 nan 4.420 nan 0.000 0.275 198 P C 0.888 178.353 177.300 0.275 0.000 1.227 198 P CA 0.259 63.490 63.100 0.219 0.000 0.781 198 P CB 1.415 33.104 31.700 -0.018 0.000 0.906 199 G N 2.307 111.323 108.800 0.360 0.000 3.229 199 G HA2 0.332 4.292 3.960 -0.001 0.000 0.165 199 G HA3 0.332 4.292 3.960 -0.001 0.000 0.165 199 G C -0.627 174.441 174.900 0.279 0.000 1.753 199 G CA -0.560 44.692 45.100 0.253 0.000 1.054 199 G HN 0.397 nan 8.290 nan 0.000 0.544 200 L N 0.728 122.048 121.223 0.163 0.000 2.257 200 L HA 0.472 4.812 4.340 -0.001 0.000 0.290 200 L C -1.143 175.769 176.870 0.070 0.000 1.044 200 L CA -0.362 54.557 54.840 0.131 0.000 0.810 200 L CB 1.098 43.178 42.059 0.035 0.000 1.193 200 L HN 0.136 nan 8.230 nan 0.000 0.425 201 F N 1.177 121.128 119.950 0.002 0.000 2.522 201 F HA 0.517 5.044 4.527 -0.001 0.000 0.324 201 F C 0.598 176.388 175.800 -0.017 0.000 1.077 201 F CA -0.819 57.178 58.000 -0.006 0.000 0.944 201 F CB 1.891 40.886 39.000 -0.009 0.000 1.175 201 F HN 0.416 nan 8.300 nan 0.000 0.468 202 A N 2.322 125.208 122.820 0.109 0.000 2.906 202 A HA 0.485 4.804 4.320 -0.001 0.000 0.289 202 A C 0.145 177.775 177.584 0.077 0.000 1.675 202 A CA 0.208 52.281 52.037 0.059 0.000 1.372 202 A CB -1.321 17.688 19.000 0.014 0.000 1.091 202 A HN 0.734 nan 8.150 nan 0.000 0.579 203 T N -0.457 114.136 114.554 0.064 0.000 2.864 203 T HA 0.768 5.117 4.350 -0.001 0.000 0.289 203 T C -2.217 172.490 174.700 0.011 0.000 1.082 203 T CA -1.296 60.824 62.100 0.033 0.000 1.009 203 T CB 0.086 68.964 68.868 0.016 0.000 1.234 203 T HN 0.273 nan 8.240 nan 0.000 0.526 220 Q N 0.421 120.221 119.800 0.000 0.000 2.424 220 Q HA 0.655 4.994 4.340 -0.001 0.000 0.204 220 Q C 0.769 176.775 176.000 0.010 0.000 0.933 220 Q CA 1.120 56.928 55.803 0.008 0.000 0.929 220 Q CB -0.457 nan 28.738 nan 0.000 1.037 220 Q HN 0.840 nan 8.270 nan 0.000 0.511 221 V N 2.087 122.000 119.914 -0.001 0.000 2.455 221 V HA 0.106 4.226 4.120 -0.001 0.000 0.273 221 V C -1.632 174.475 176.094 0.022 0.000 1.045 221 V CA -0.999 61.299 62.300 -0.003 0.000 0.976 221 V CB 1.287 33.084 31.823 -0.044 0.000 0.993 221 V HN 0.250 nan 8.190 nan 0.000 0.475 222 P HA -0.117 nan 4.420 nan 0.000 0.213 222 P C -0.177 177.233 177.300 0.182 0.000 1.176 222 P CA 1.473 64.629 63.100 0.092 0.000 0.919 222 P CB 0.188 31.938 31.700 0.084 0.000 0.791 223 F N -2.205 117.737 119.950 -0.014 0.000 2.669 223 F HA 0.377 4.903 4.527 -0.001 0.000 0.315 223 F C -2.829 172.958 175.800 -0.023 0.000 1.109 223 F CA -2.452 55.537 58.000 -0.018 0.000 1.028 223 F CB 0.715 39.707 39.000 -0.013 0.000 1.287 223 F HN -0.232 nan 8.300 nan 0.000 0.452 224 P HA 0.139 nan 4.420 nan 0.000 0.271 224 P C -0.633 176.447 177.300 -0.366 0.000 1.218 224 P CA -0.114 62.316 63.100 -1.117 0.000 0.780 224 P CB 1.287 32.433 31.700 -0.924 0.000 0.901 225 S N 2.225 117.824 115.700 -0.168 0.000 3.869 225 S HA 0.307 4.776 4.470 -0.001 0.000 0.241 225 S C 0.076 174.624 174.600 -0.086 0.000 1.363 225 S CA -0.559 57.604 58.200 -0.062 0.000 0.894 225 S CB -1.220 61.995 63.200 0.024 0.000 1.519 225 S HN 0.557 nan 8.310 nan 0.000 0.470 226 R N 1.479 121.904 120.500 -0.125 0.000 2.774 226 R HA 0.410 4.749 4.340 -0.001 0.000 0.279 226 R C -1.476 174.729 176.300 -0.160 0.000 1.022 226 R CA -1.120 54.906 56.100 -0.123 0.000 0.855 226 R CB 0.270 30.490 30.300 -0.134 0.000 1.279 226 R HN 0.216 nan 8.270 nan 0.000 0.485 227 L N 1.131 122.265 121.223 -0.149 0.000 2.467 227 L HA 0.334 4.673 4.340 -0.001 0.000 0.270 227 L C 1.190 177.854 176.870 -0.344 0.000 1.205 227 L CA 0.249 54.969 54.840 -0.200 0.000 0.828 227 L CB 0.329 42.313 42.059 -0.124 0.000 1.101 227 L HN 0.889 nan 8.230 nan 0.000 0.479 228 G N 0.282 108.680 108.800 -0.670 0.000 2.544 228 G HA2 0.080 4.040 3.960 -0.001 0.000 0.242 228 G HA3 0.080 4.040 3.960 -0.001 0.000 0.242 228 G C -0.710 173.865 174.900 -0.541 0.000 1.247 228 G CA -0.325 44.110 45.100 -1.107 0.000 0.840 228 G HN 0.661 nan 8.290 nan 0.000 0.578 229 D N 1.560 121.831 120.400 -0.216 0.000 2.232 229 D HA 0.281 4.920 4.640 -0.001 0.000 0.242 229 D C -1.403 175.094 176.300 0.327 0.000 1.093 229 D CA -2.259 51.775 54.000 0.058 0.000 0.845 229 D CB 1.974 42.784 40.800 0.016 0.000 1.124 229 D HN -0.039 nan 8.370 nan 0.000 0.467 230 P HA -0.154 nan 4.420 nan 0.000 0.217 230 P C 0.905 178.358 177.300 0.256 0.000 1.148 230 P CA 1.550 64.827 63.100 0.296 0.000 0.834 230 P CB 0.167 31.953 31.700 0.143 0.000 0.783 231 A N -0.276 122.658 122.820 0.190 0.000 2.070 231 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 231 A C 2.061 179.759 177.584 0.189 0.000 1.159 231 A CA 1.505 53.636 52.037 0.155 0.000 0.656 231 A CB -0.989 18.069 19.000 0.096 0.000 0.800 231 A HN 0.240 nan 8.150 nan 0.000 0.453 232 E N -1.811 118.532 120.200 0.237 0.000 2.107 232 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 232 E C 1.773 178.550 176.600 0.296 0.000 0.982 232 E CA 1.181 57.724 56.400 0.238 0.000 0.809 232 E CB -0.282 29.549 29.700 0.217 0.000 0.756 232 E HN 0.823 nan 8.360 nan 0.000 0.459 233 Y N 1.511 121.934 120.300 0.204 0.000 2.181 233 Y HA -0.199 4.350 4.550 -0.001 0.000 0.288 233 Y C 2.267 178.190 175.900 0.038 0.000 1.146 233 Y CA 1.442 59.557 58.100 0.026 0.000 1.164 233 Y CB -0.319 38.002 38.460 -0.232 0.000 0.982 233 Y HN -0.012 nan 8.280 nan 0.000 0.515 234 A N -0.045 122.887 122.820 0.188 0.000 1.908 234 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 234 A C 2.332 179.932 177.584 0.026 0.000 1.181 234 A CA 1.909 54.001 52.037 0.091 0.000 0.627 234 A CB -1.431 17.650 19.000 0.136 0.000 0.818 234 A HN 0.767 nan 8.150 nan 0.000 0.445 235 H N -0.525 118.541 119.070 -0.007 0.000 2.353 235 H HA -0.129 4.426 4.556 -0.001 0.000 0.300 235 H C 1.998 177.290 175.328 -0.059 0.000 1.090 235 H CA 1.914 57.951 56.048 -0.018 0.000 1.327 235 H CB -0.186 29.582 29.762 0.011 0.000 1.383 235 H HN 0.365 nan 8.280 nan 0.000 0.508 236 L N 0.825 122.027 121.223 -0.034 0.000 2.093 236 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 236 L C 2.551 179.279 176.870 -0.237 0.000 1.085 236 L CA 1.009 55.769 54.840 -0.133 0.000 0.755 236 L CB -0.670 41.332 42.059 -0.094 0.000 0.904 236 L HN 0.070 nan 8.230 nan 0.000 0.435 237 V N -0.290 119.439 119.914 -0.309 0.000 2.343 237 V HA -0.352 3.767 4.120 -0.001 0.000 0.247 237 V C 2.579 178.569 176.094 -0.173 0.000 1.051 237 V CA 2.075 64.218 62.300 -0.262 0.000 1.036 237 V CB -0.647 31.025 31.823 -0.251 0.000 0.654 237 V HN 0.674 nan 8.190 nan 0.000 0.451 238 Q N -0.348 119.350 119.800 -0.171 0.000 2.084 238 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 238 Q C 2.270 178.169 176.000 -0.169 0.000 0.978 238 Q CA 2.374 58.085 55.803 -0.153 0.000 0.844 238 Q CB -0.256 28.391 28.738 -0.152 0.000 0.898 238 Q HN 0.672 nan 8.270 nan 0.000 0.426 239 M N -0.330 119.131 119.600 -0.231 0.000 2.117 239 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 239 M C 1.702 177.939 176.300 -0.106 0.000 1.065 239 M CA 1.445 56.636 55.300 -0.181 0.000 1.114 239 M CB 0.015 32.499 32.600 -0.193 0.000 1.361 239 M HN 0.218 nan 8.290 nan 0.000 0.408 240 V N 1.035 120.885 119.914 -0.107 0.000 2.358 240 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 240 V C 2.359 178.417 176.094 -0.059 0.000 1.047 240 V CA 1.771 64.026 62.300 -0.074 0.000 1.035 240 V CB -0.629 31.143 31.823 -0.085 0.000 0.658 240 V HN 0.515 nan 8.190 nan 0.000 0.452 241 I N -0.107 120.422 120.570 -0.068 0.000 2.226 241 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 241 I C 2.496 178.589 176.117 -0.040 0.000 1.100 241 I CA 1.678 62.948 61.300 -0.051 0.000 1.374 241 I CB -0.357 37.609 38.000 -0.056 0.000 1.057 241 I HN 0.363 nan 8.210 nan 0.000 0.413 242 E N 0.171 120.343 120.200 -0.047 0.000 2.152 242 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 242 E C 0.884 177.475 176.600 -0.015 0.000 0.983 242 E CA 0.228 56.608 56.400 -0.033 0.000 0.818 242 E CB -0.041 29.633 29.700 -0.044 0.000 0.758 242 E HN 0.300 nan 8.360 nan 0.000 0.467 243 N N 1.160 119.853 118.700 -0.011 0.000 2.408 243 N HA 0.038 4.777 4.740 -0.001 0.000 0.257 243 N C -2.133 173.403 175.510 0.044 0.000 1.064 243 N CA -1.582 51.480 53.050 0.019 0.000 0.952 243 N CB 1.312 39.813 38.487 0.022 0.000 1.093 243 N HN -0.170 nan 8.380 nan 0.000 0.490 244 P HA 0.032 nan 4.420 nan 0.000 0.233 244 P C 0.420 177.827 177.300 0.180 0.000 1.167 244 P CA 0.581 63.738 63.100 0.095 0.000 0.770 244 P CB 0.056 31.809 31.700 0.088 0.000 0.837 245 F N -1.237 118.705 119.950 -0.012 0.000 2.678 245 F HA 0.278 4.804 4.527 -0.001 0.000 0.305 245 F C 0.460 176.255 175.800 -0.008 0.000 1.090 245 F CA -0.648 57.346 58.000 -0.009 0.000 1.272 245 F CB 0.187 39.183 39.000 -0.007 0.000 1.060 245 F HN -0.260 nan 8.300 nan 0.000 0.576 246 L N 1.882 123.118 121.223 0.022 0.000 2.278 246 L HA 0.316 4.656 4.340 -0.001 0.000 0.287 246 L C -0.586 176.235 176.870 -0.082 0.000 1.072 246 L CA 0.013 54.830 54.840 -0.038 0.000 0.819 246 L CB -0.085 41.972 42.059 -0.004 0.000 1.176 246 L HN 0.130 nan 8.230 nan 0.000 0.435 247 N N 2.295 120.923 118.700 -0.119 0.000 2.555 247 N HA 0.456 5.195 4.740 -0.001 0.000 0.265 247 N C 0.164 175.621 175.510 -0.088 0.000 1.135 247 N CA 0.236 53.223 53.050 -0.105 0.000 0.925 247 N CB 1.750 40.152 38.487 -0.141 0.000 1.662 247 N HN 0.627 nan 8.380 nan 0.000 0.489 248 G N 1.081 109.849 108.800 -0.054 0.000 2.225 248 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.267 248 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.267 248 G C -0.116 174.772 174.900 -0.021 0.000 1.024 248 G CA 1.080 46.159 45.100 -0.035 0.000 0.784 248 G HN 0.792 nan 8.290 nan 0.000 0.507 249 E N -0.985 119.205 120.200 -0.016 0.000 2.299 249 E HA 0.736 5.085 4.350 -0.001 0.000 0.265 249 E C -0.496 176.117 176.600 0.021 0.000 0.911 249 E CA -0.850 55.550 56.400 -0.001 0.000 0.789 249 E CB 2.146 31.837 29.700 -0.014 0.000 1.246 249 E HN 0.382 nan 8.360 nan 0.000 0.427 250 V N 3.856 123.797 119.914 0.045 0.000 2.495 250 V HA 0.501 4.620 4.120 -0.001 0.000 0.298 250 V C -0.326 175.806 176.094 0.063 0.000 1.031 250 V CA -0.594 61.754 62.300 0.080 0.000 0.871 250 V CB 1.346 33.267 31.823 0.163 0.000 0.988 250 V HN 0.615 nan 8.190 nan 0.000 0.432 251 I N 4.816 125.424 120.570 0.063 0.000 2.418 251 I HA 0.506 4.676 4.170 -0.001 0.000 0.287 251 I C 0.232 176.397 176.117 0.081 0.000 1.008 251 I CA -0.598 60.731 61.300 0.049 0.000 1.104 251 I CB 1.701 39.718 38.000 0.029 0.000 1.264 251 I HN 0.457 nan 8.210 nan 0.000 0.438 252 R N 4.949 125.492 120.500 0.071 0.000 2.389 252 R HA 0.427 4.766 4.340 -0.001 0.000 0.295 252 R C -0.881 175.490 176.300 0.119 0.000 1.075 252 R CA -0.595 55.568 56.100 0.105 0.000 1.005 252 R CB 0.948 31.283 30.300 0.059 0.000 0.987 252 R HN 0.342 nan 8.270 nan 0.000 0.452 253 L N 4.435 125.763 121.223 0.175 0.000 2.433 253 L HA 0.281 4.620 4.340 -0.001 0.000 0.256 253 L C -0.979 176.059 176.870 0.281 0.000 1.063 253 L CA 0.025 54.997 54.840 0.221 0.000 0.922 253 L CB 0.956 43.177 42.059 0.270 0.000 1.238 253 L HN 0.725 nan 8.230 nan 0.000 0.466 254 D N 1.227 121.725 120.400 0.163 0.000 2.583 254 D HA 0.216 4.855 4.640 -0.001 0.000 0.282 254 D C 0.994 177.315 176.300 0.034 0.000 1.485 254 D CA 0.309 54.379 54.000 0.117 0.000 0.834 254 D CB -0.129 40.748 40.800 0.129 0.000 1.258 254 D HN 0.586 nan 8.370 nan 0.000 0.470 255 G N 0.655 109.461 108.800 0.010 0.000 2.168 255 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.257 255 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.257 255 G C 1.107 176.024 174.900 0.028 0.000 0.997 255 G CA 1.013 46.103 45.100 -0.017 0.000 0.708 255 G HN 1.521 nan 8.290 nan 0.000 0.520 256 A N -2.237 120.610 122.820 0.044 0.000 2.952 256 A HA -0.235 4.085 4.320 -0.001 0.000 0.252 256 A C 0.883 178.492 177.584 0.042 0.000 1.323 256 A CA 1.581 53.646 52.037 0.047 0.000 0.957 256 A CB -1.957 17.077 19.000 0.056 0.000 1.130 256 A HN 2.002 nan 8.150 nan 0.000 0.799 257 I N 0.193 120.788 120.570 0.042 0.000 2.836 257 I HA 0.342 4.511 4.170 -0.001 0.000 0.285 257 I C 0.373 176.521 176.117 0.051 0.000 1.174 257 I CA -0.199 61.126 61.300 0.043 0.000 1.405 257 I CB 0.323 38.348 38.000 0.041 0.000 1.385 257 I HN 0.335 nan 8.210 nan 0.000 0.594 258 R N 7.708 128.236 120.500 0.048 0.000 2.483 258 R HA 0.379 4.718 4.340 -0.001 0.000 0.303 258 R C -1.156 175.177 176.300 0.055 0.000 0.987 258 R CA -0.921 55.211 56.100 0.054 0.000 0.881 258 R CB 1.686 32.011 30.300 0.043 0.000 1.177 258 R HN 0.543 nan 8.270 nan 0.000 0.451 259 M N 2.787 122.429 119.600 0.069 0.000 2.217 259 M HA 0.184 4.663 4.480 -0.001 0.000 0.352 259 M C 0.330 176.661 176.300 0.052 0.000 1.376 259 M CA -0.372 54.965 55.300 0.062 0.000 1.107 259 M CB 0.147 32.792 32.600 0.075 0.000 1.723 259 M HN 0.247 nan 8.290 nan 0.000 0.461 260 Q N 3.146 122.969 119.800 0.040 0.000 2.256 260 Q HA 0.518 4.858 4.340 -0.001 0.000 0.232 260 Q C -1.965 174.054 176.000 0.031 0.000 0.965 260 Q CA -1.250 54.572 55.803 0.033 0.000 0.908 260 Q CB -0.260 28.492 28.738 0.025 0.000 1.209 260 Q HN 0.411 nan 8.270 nan 0.000 0.489 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.114 63.100 0.023 0.000 0.800 261 P CB 0.000 31.711 31.700 0.019 0.000 0.726