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 1ryp_1_E DATA FIRST_RESID 9 DATA SEQUENCE DRGVSTFSPE GRLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFGEGAS GEERLMSRPF GVALLIAGHD ADDGYQLFHA DATA SEQUENCE EPSGTFYRYN AKAIGSGSEG AQAELLNEWH SSLTLKEAEL LVLKILKQVM DATA SEQUENCE EEKLDENNAQ LSCITKQDGF KIYDNEKTAE LIKELKEKEA AE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.290 176.300 -0.016 0.000 2.045 9 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 9 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 10 R N 0.172 120.658 120.500 -0.023 0.000 2.604 10 R HA 0.624 4.964 4.340 -0.000 0.000 0.281 10 R C -0.016 176.278 176.300 -0.009 0.000 1.020 10 R CA -0.376 55.711 56.100 -0.022 0.000 0.899 10 R CB 1.675 31.935 30.300 -0.066 0.000 1.205 10 R HN 0.418 nan 8.270 nan 0.000 0.450 11 G N 0.926 109.734 108.800 0.013 0.000 2.630 11 G HA2 0.096 4.056 3.960 -0.000 0.000 0.236 11 G HA3 0.096 4.056 3.960 -0.000 0.000 0.236 11 G C 1.038 175.961 174.900 0.038 0.000 1.248 11 G CA -0.057 45.056 45.100 0.023 0.000 0.844 11 G HN 0.481 nan 8.290 nan 0.000 0.588 12 V N -1.186 118.759 119.914 0.051 0.000 3.041 12 V HA 0.035 4.155 4.120 -0.000 0.000 0.260 12 V C 1.714 177.908 176.094 0.166 0.000 1.105 12 V CA 1.566 63.929 62.300 0.105 0.000 1.125 12 V CB -0.179 31.728 31.823 0.140 0.000 0.730 12 V HN 0.643 nan 8.190 nan 0.000 0.479 13 S N -0.908 114.817 115.700 0.043 0.000 2.664 13 S HA 0.245 4.715 4.470 -0.000 0.000 0.245 13 S C 0.531 175.036 174.600 -0.160 0.000 1.019 13 S CA -0.222 57.924 58.200 -0.090 0.000 0.996 13 S CB -0.259 62.800 63.200 -0.235 0.000 0.878 13 S HN 0.487 nan 8.310 nan 0.000 0.493 14 T N 2.979 117.520 114.554 -0.022 0.000 2.919 14 T HA 0.405 4.755 4.350 -0.000 0.000 0.302 14 T C -0.328 174.371 174.700 -0.001 0.000 1.031 14 T CA 0.202 62.335 62.100 0.055 0.000 1.127 14 T CB 0.106 69.091 68.868 0.195 0.000 0.952 14 T HN 0.206 nan 8.240 nan 0.000 0.540 15 F N 1.812 121.775 119.950 0.023 0.000 2.377 15 F HA 0.410 4.937 4.527 -0.000 0.000 0.328 15 F C 1.308 176.976 175.800 -0.221 0.000 1.094 15 F CA -0.633 57.295 58.000 -0.121 0.000 1.093 15 F CB 1.045 39.994 39.000 -0.086 0.000 1.214 15 F HN 0.591 nan 8.300 nan 0.000 0.518 16 S N 1.675 117.188 115.700 -0.311 0.000 2.669 16 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 16 S C -2.131 172.409 174.600 -0.101 0.000 1.225 16 S CA -1.149 56.749 58.200 -0.503 0.000 0.991 16 S CB 1.279 63.965 63.200 -0.856 0.000 0.987 16 S HN 0.377 nan 8.310 nan 0.000 0.552 17 P HA 0.094 nan 4.420 nan 0.000 0.234 17 P C 0.333 177.616 177.300 -0.028 0.000 1.167 17 P CA 0.743 63.846 63.100 0.005 0.000 0.763 17 P CB 0.026 31.753 31.700 0.044 0.000 0.835 18 E N -1.585 118.585 120.200 -0.050 0.000 2.472 18 E HA 0.274 4.624 4.350 -0.000 0.000 0.196 18 E C 1.261 177.825 176.600 -0.059 0.000 1.033 18 E CA 0.478 56.851 56.400 -0.045 0.000 0.886 18 E CB -0.399 29.281 29.700 -0.033 0.000 0.944 18 E HN 0.072 nan 8.360 nan 0.000 0.492 19 G N 1.273 110.032 108.800 -0.067 0.000 2.164 19 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.212 19 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.212 19 G C -0.180 174.782 174.900 0.102 0.000 1.031 19 G CA -0.231 44.828 45.100 -0.069 0.000 0.730 19 G HN 0.111 nan 8.290 nan 0.000 0.501 20 R N -0.737 119.799 120.500 0.059 0.000 2.637 20 R HA 0.639 4.979 4.340 -0.000 0.000 0.291 20 R C 0.268 176.499 176.300 -0.115 0.000 0.963 20 R CA -0.951 55.153 56.100 0.006 0.000 0.901 20 R CB 1.504 31.752 30.300 -0.086 0.000 1.160 20 R HN 0.173 nan 8.270 nan 0.000 0.457 21 L N 3.644 124.784 121.223 -0.139 0.000 2.361 21 L HA 0.123 4.463 4.340 -0.000 0.000 0.278 21 L C 0.935 177.654 176.870 -0.252 0.000 1.113 21 L CA -0.169 54.503 54.840 -0.279 0.000 0.849 21 L CB 0.219 42.145 42.059 -0.221 0.000 1.155 21 L HN 0.641 nan 8.230 nan 0.000 0.452 22 F N 0.967 120.760 119.950 -0.261 0.000 2.043 22 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 22 F C 2.420 177.758 175.800 -0.770 0.000 1.118 22 F CA 1.553 59.223 58.000 -0.551 0.000 1.202 22 F CB -0.267 38.442 39.000 -0.484 0.000 0.965 22 F HN 0.584 nan 8.300 nan 0.000 0.482 23 Q N -0.023 119.638 119.800 -0.231 0.000 2.170 23 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 23 Q C 2.554 178.429 176.000 -0.209 0.000 0.976 23 Q CA 1.277 56.939 55.803 -0.234 0.000 0.858 23 Q CB -0.911 27.694 28.738 -0.221 0.000 0.907 23 Q HN 0.336 nan 8.270 nan 0.000 0.433 24 V N 1.336 121.159 119.914 -0.151 0.000 2.379 24 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 24 V C 2.237 178.318 176.094 -0.021 0.000 1.044 24 V CA 1.501 63.752 62.300 -0.081 0.000 1.036 24 V CB -0.371 31.449 31.823 -0.005 0.000 0.664 24 V HN 0.252 nan 8.190 nan 0.000 0.453 25 E N -0.228 119.951 120.200 -0.035 0.000 2.051 25 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 25 E C 2.227 178.948 176.600 0.201 0.000 0.991 25 E CA 1.478 57.916 56.400 0.063 0.000 0.799 25 E CB -0.464 29.268 29.700 0.054 0.000 0.748 25 E HN 0.654 nan 8.360 nan 0.000 0.449 26 Y N 1.151 121.484 120.300 0.055 0.000 2.224 26 Y HA -0.122 4.428 4.550 0.000 0.000 0.289 26 Y C 2.749 178.654 175.900 0.009 0.000 1.146 26 Y CA 0.702 58.824 58.100 0.037 0.000 1.182 26 Y CB -1.308 37.171 38.460 0.033 0.000 0.983 26 Y HN 0.015 nan 8.280 nan 0.000 0.524 27 S N 0.102 115.886 115.700 0.140 0.000 2.359 27 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 27 S C 2.050 176.697 174.600 0.079 0.000 1.035 27 S CA 1.095 59.332 58.200 0.061 0.000 1.018 27 S CB -0.421 62.772 63.200 -0.012 0.000 0.876 27 S HN 0.236 nan 8.310 nan 0.000 0.448 28 L N 1.948 123.225 121.223 0.090 0.000 2.187 28 L HA 0.022 4.362 4.340 -0.000 0.000 0.213 28 L C 2.589 179.512 176.870 0.087 0.000 1.100 28 L CA 1.590 56.486 54.840 0.093 0.000 0.765 28 L CB -0.982 41.135 42.059 0.097 0.000 0.904 28 L HN 0.350 nan 8.230 nan 0.000 0.437 29 E N -0.904 119.353 120.200 0.094 0.000 2.158 29 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 29 E C 2.268 178.895 176.600 0.046 0.000 0.982 29 E CA 1.038 57.478 56.400 0.068 0.000 0.823 29 E CB -0.096 29.642 29.700 0.064 0.000 0.766 29 E HN 0.435 nan 8.360 nan 0.000 0.468 30 A N 1.014 123.864 122.820 0.051 0.000 2.015 30 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 30 A C 2.219 179.825 177.584 0.037 0.000 1.163 30 A CA 0.648 52.707 52.037 0.036 0.000 0.646 30 A CB -0.485 18.538 19.000 0.038 0.000 0.806 30 A HN 0.146 nan 8.150 nan 0.000 0.448 31 I N -0.652 119.948 120.570 0.050 0.000 2.546 31 I HA -0.195 3.975 4.170 -0.000 0.000 0.255 31 I C 2.004 178.143 176.117 0.037 0.000 1.163 31 I CA 1.112 62.443 61.300 0.051 0.000 1.457 31 I CB -0.134 37.911 38.000 0.076 0.000 1.092 31 I HN 0.234 nan 8.210 nan 0.000 0.434 32 K N 0.697 121.117 120.400 0.034 0.000 2.504 32 K HA 0.011 4.331 4.320 -0.000 0.000 0.195 32 K C 1.393 178.001 176.600 0.012 0.000 1.036 32 K CA 0.762 57.061 56.287 0.021 0.000 0.984 32 K CB 0.079 32.592 32.500 0.023 0.000 0.788 32 K HN 0.378 nan 8.250 nan 0.000 0.488 33 L N -0.364 120.867 121.223 0.013 0.000 2.640 33 L HA 0.187 4.527 4.340 -0.000 0.000 0.230 33 L C 1.042 177.915 176.870 0.007 0.000 1.123 33 L CA -0.577 54.267 54.840 0.008 0.000 0.900 33 L CB 0.359 42.422 42.059 0.007 0.000 1.146 33 L HN 0.009 nan 8.230 nan 0.000 0.484 34 G N -0.433 108.372 108.800 0.009 0.000 2.462 34 G HA2 0.402 4.362 3.960 -0.000 0.000 0.319 34 G HA3 0.402 4.362 3.960 -0.000 0.000 0.319 34 G C -0.168 174.733 174.900 0.000 0.000 1.171 34 G CA -0.291 44.813 45.100 0.007 0.000 0.920 34 G HN 0.028 nan 8.290 nan 0.000 0.499 35 S N -0.405 115.294 115.700 -0.001 0.000 2.559 35 S HA 0.177 4.647 4.470 -0.000 0.000 0.282 35 S C 0.804 175.397 174.600 -0.011 0.000 1.336 35 S CA -0.025 58.171 58.200 -0.005 0.000 1.037 35 S CB 0.505 63.703 63.200 -0.004 0.000 0.853 35 S HN 0.665 nan 8.310 nan 0.000 0.523 36 T N 2.277 116.821 114.554 -0.017 0.000 2.913 36 T HA 0.567 4.917 4.350 -0.000 0.000 0.297 36 T C 0.071 174.753 174.700 -0.030 0.000 1.029 36 T CA -0.421 61.662 62.100 -0.028 0.000 1.104 36 T CB 0.922 69.772 68.868 -0.031 0.000 0.964 36 T HN 0.776 nan 8.240 nan 0.000 0.532 37 A N 2.493 125.288 122.820 -0.042 0.000 2.486 37 A HA 0.808 5.128 4.320 -0.000 0.000 0.300 37 A C -1.060 176.487 177.584 -0.062 0.000 1.048 37 A CA -0.773 51.241 52.037 -0.039 0.000 0.696 37 A CB 1.106 20.090 19.000 -0.026 0.000 1.278 37 A HN 0.800 nan 8.150 nan 0.000 0.405 38 I N 1.064 121.601 120.570 -0.055 0.000 2.686 38 I HA 0.659 4.829 4.170 -0.000 0.000 0.295 38 I C 0.331 176.416 176.117 -0.053 0.000 1.114 38 I CA -0.682 60.576 61.300 -0.069 0.000 1.038 38 I CB 2.794 40.759 38.000 -0.058 0.000 1.238 38 I HN 0.799 nan 8.210 nan 0.000 0.420 39 G N 5.932 114.696 108.800 -0.059 0.000 2.617 39 G HA2 0.819 4.779 3.960 -0.000 0.000 0.306 39 G HA3 0.819 4.779 3.960 -0.000 0.000 0.306 39 G C -1.264 173.621 174.900 -0.026 0.000 1.360 39 G CA -0.394 44.690 45.100 -0.028 0.000 0.983 39 G HN 0.442 nan 8.290 nan 0.000 0.496 40 I N 1.311 121.884 120.570 0.005 0.000 2.499 40 I HA 0.537 4.707 4.170 -0.000 0.000 0.288 40 I C 0.152 176.310 176.117 0.069 0.000 1.048 40 I CA -0.994 60.334 61.300 0.046 0.000 1.062 40 I CB 2.335 40.383 38.000 0.079 0.000 1.238 40 I HN 0.583 nan 8.210 nan 0.000 0.426 41 A N 4.569 127.452 122.820 0.106 0.000 2.276 41 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 41 A C 0.126 177.842 177.584 0.220 0.000 1.229 41 A CA -0.304 51.807 52.037 0.123 0.000 0.851 41 A CB 0.746 19.803 19.000 0.095 0.000 1.165 41 A HN 0.787 nan 8.150 nan 0.000 0.513 42 T N -0.302 114.288 114.554 0.061 0.000 2.708 42 T HA 0.502 4.852 4.350 -0.000 0.000 0.256 42 T C 0.440 175.122 174.700 -0.030 0.000 0.946 42 T CA -0.380 61.728 62.100 0.014 0.000 1.039 42 T CB 0.827 69.639 68.868 -0.092 0.000 1.557 42 T HN 0.391 nan 8.240 nan 0.000 0.576 43 K N 0.046 120.409 120.400 -0.061 0.000 2.414 43 K HA 0.304 4.624 4.320 -0.000 0.000 0.204 43 K C 0.567 177.124 176.600 -0.072 0.000 1.026 43 K CA 0.046 56.348 56.287 0.025 0.000 1.108 43 K CB 0.471 33.017 32.500 0.076 0.000 0.855 43 K HN 0.581 nan 8.250 nan 0.000 0.517 44 E N -0.002 120.014 120.200 -0.306 0.000 2.676 44 E HA 0.165 4.515 4.350 -0.000 0.000 0.225 44 E C 0.153 176.422 176.600 -0.551 0.000 0.944 44 E CA -0.421 55.809 56.400 -0.284 0.000 1.156 44 E CB 1.674 31.293 29.700 -0.135 0.000 1.117 44 E HN 0.271 nan 8.360 nan 0.000 0.523 45 G N 0.245 108.425 108.800 -1.034 0.000 2.352 45 G HA2 0.148 4.108 3.960 -0.000 0.000 0.302 45 G HA3 0.148 4.108 3.960 -0.000 0.000 0.302 45 G C -1.672 172.978 174.900 -0.416 0.000 1.370 45 G CA -0.877 43.737 45.100 -0.811 0.000 0.918 45 G HN -0.037 nan 8.290 nan 0.000 0.610 46 V N -0.004 119.842 119.914 -0.113 0.000 2.540 46 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 46 V C 0.189 176.292 176.094 0.015 0.000 1.035 46 V CA -0.763 61.543 62.300 0.010 0.000 0.873 46 V CB 1.549 33.448 31.823 0.127 0.000 0.992 46 V HN 0.808 nan 8.190 nan 0.000 0.428 47 V N 5.801 125.710 119.914 -0.008 0.000 2.532 47 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 47 V C -0.574 175.497 176.094 -0.038 0.000 1.041 47 V CA -0.613 61.654 62.300 -0.054 0.000 0.926 47 V CB 1.684 33.467 31.823 -0.065 0.000 0.992 47 V HN 0.552 nan 8.190 nan 0.000 0.457 48 L N 3.660 124.841 121.223 -0.070 0.000 2.406 48 L HA 0.864 5.204 4.340 -0.000 0.000 0.272 48 L C 0.245 177.065 176.870 -0.084 0.000 0.980 48 L CA 0.147 54.970 54.840 -0.029 0.000 0.831 48 L CB 1.626 43.722 42.059 0.061 0.000 1.253 48 L HN 0.803 nan 8.230 nan 0.000 0.406 49 G N 2.290 111.052 108.800 -0.064 0.000 2.571 49 G HA2 0.734 4.694 3.960 -0.000 0.000 0.304 49 G HA3 0.734 4.694 3.960 -0.000 0.000 0.304 49 G C -1.512 173.363 174.900 -0.041 0.000 1.314 49 G CA -0.545 44.513 45.100 -0.070 0.000 0.975 49 G HN 0.655 nan 8.290 nan 0.000 0.485 50 V N -1.269 118.626 119.914 -0.032 0.000 3.049 50 V HA 0.767 4.887 4.120 -0.000 0.000 0.309 50 V C -0.562 175.523 176.094 -0.016 0.000 1.148 50 V CA -1.191 61.097 62.300 -0.020 0.000 0.990 50 V CB 1.933 33.752 31.823 -0.008 0.000 1.039 50 V HN 0.891 nan 8.190 nan 0.000 0.430 51 E N 1.908 122.101 120.200 -0.013 0.000 2.194 51 E HA 0.334 4.684 4.350 -0.000 0.000 0.284 51 E C 0.231 176.829 176.600 -0.005 0.000 1.035 51 E CA -0.589 55.806 56.400 -0.009 0.000 0.836 51 E CB 1.780 31.474 29.700 -0.010 0.000 1.070 51 E HN 0.725 nan 8.360 nan 0.000 0.401 52 K N 2.858 123.257 120.400 -0.002 0.000 2.001 52 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 52 K C 0.250 176.851 176.600 0.001 0.000 1.048 52 K CA 0.862 57.150 56.287 0.001 0.000 0.932 52 K CB -0.107 32.395 32.500 0.003 0.000 0.715 52 K HN 0.654 nan 8.250 nan 0.000 0.437 53 R N -0.091 120.410 120.500 0.000 0.000 2.992 53 R HA -0.201 4.139 4.340 -0.000 0.000 0.263 53 R C -1.314 174.987 176.300 0.002 0.000 0.902 53 R CA 0.201 56.301 56.100 0.000 0.000 0.667 53 R CB -1.591 28.709 30.300 -0.001 0.000 1.504 53 R HN 0.291 nan 8.270 nan 0.000 0.489 54 A N 2.092 124.913 122.820 0.002 0.000 2.371 54 A HA 0.278 4.598 4.320 -0.000 0.000 0.257 54 A C 1.527 179.113 177.584 0.002 0.000 1.089 54 A CA 0.214 52.253 52.037 0.003 0.000 0.794 54 A CB 0.651 19.653 19.000 0.003 0.000 1.029 54 A HN 0.704 nan 8.150 nan 0.000 0.488 55 T N -1.263 113.292 114.554 0.002 0.000 3.113 55 T HA 0.293 4.643 4.350 -0.000 0.000 0.256 55 T C 0.589 175.290 174.700 0.002 0.000 1.131 55 T CA 0.722 62.824 62.100 0.002 0.000 1.074 55 T CB -0.346 68.523 68.868 0.002 0.000 0.944 55 T HN 1.348 nan 8.240 nan 0.000 0.516 56 S N 0.788 116.489 115.700 0.002 0.000 2.578 56 S HA 0.437 4.907 4.470 -0.000 0.000 0.272 56 S C -2.593 172.008 174.600 0.002 0.000 1.145 56 S CA -0.958 57.243 58.200 0.002 0.000 0.835 56 S CB 1.718 64.919 63.200 0.002 0.000 1.104 56 S HN -0.047 nan 8.310 nan 0.000 0.458 57 P HA 0.137 nan 4.420 nan 0.000 0.237 57 P C 1.136 178.438 177.300 0.003 0.000 1.178 57 P CA 0.419 63.520 63.100 0.002 0.000 0.766 57 P CB 0.032 31.733 31.700 0.002 0.000 0.876 58 L N -0.930 120.295 121.223 0.003 0.000 2.558 58 L HA 0.107 4.447 4.340 -0.000 0.000 0.225 58 L C 1.309 178.182 176.870 0.004 0.000 1.128 58 L CA -0.202 54.640 54.840 0.003 0.000 0.868 58 L CB -0.109 41.951 42.059 0.003 0.000 1.006 58 L HN 0.045 nan 8.230 nan 0.000 0.454 59 L N 1.873 123.098 121.223 0.004 0.000 2.367 59 L HA 0.111 4.451 4.340 -0.000 0.000 0.275 59 L C 0.167 177.040 176.870 0.005 0.000 1.129 59 L CA 0.468 55.311 54.840 0.005 0.000 0.839 59 L CB 0.728 42.789 42.059 0.005 0.000 1.133 59 L HN 0.199 nan 8.230 nan 0.000 0.453 60 E N 3.121 123.325 120.200 0.006 0.000 2.003 60 E HA 0.011 4.361 4.350 -0.000 0.000 0.279 60 E C 1.277 177.882 176.600 0.008 0.000 1.132 60 E CA 0.073 56.477 56.400 0.007 0.000 0.888 60 E CB 0.595 30.299 29.700 0.007 0.000 1.056 60 E HN 0.735 nan 8.360 nan 0.000 0.399 61 S N 2.858 118.563 115.700 0.008 0.000 2.420 61 S HA -0.254 4.216 4.470 -0.000 0.000 0.237 61 S C 1.342 175.949 174.600 0.011 0.000 1.023 61 S CA 1.693 59.898 58.200 0.008 0.000 0.991 61 S CB -0.268 62.936 63.200 0.008 0.000 0.792 61 S HN 0.610 nan 8.310 nan 0.000 0.488 62 D N 2.257 122.664 120.400 0.011 0.000 2.378 62 D HA -0.053 4.587 4.640 -0.000 0.000 0.222 62 D C 1.641 177.950 176.300 0.016 0.000 0.980 62 D CA 0.897 54.906 54.000 0.014 0.000 0.907 62 D CB -0.655 40.153 40.800 0.014 0.000 0.899 62 D HN 0.640 nan 8.370 nan 0.000 0.527 63 S N -0.454 115.254 115.700 0.013 0.000 2.605 63 S HA 0.153 4.623 4.470 -0.000 0.000 0.217 63 S C 0.628 175.236 174.600 0.014 0.000 0.958 63 S CA -0.713 57.495 58.200 0.014 0.000 0.919 63 S CB -0.622 62.585 63.200 0.011 0.000 0.780 63 S HN 0.221 nan 8.310 nan 0.000 0.507 64 I N 2.520 123.098 120.570 0.014 0.000 2.291 64 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 64 I C -0.090 176.037 176.117 0.016 0.000 1.064 64 I CA -0.108 61.200 61.300 0.013 0.000 1.269 64 I CB 0.860 38.867 38.000 0.010 0.000 1.418 64 I HN 0.227 nan 8.210 nan 0.000 0.485 65 E N 7.089 127.299 120.200 0.017 0.000 2.042 65 E HA 0.190 4.540 4.350 -0.000 0.000 0.260 65 E C 0.052 176.663 176.600 0.019 0.000 0.975 65 E CA -0.148 56.266 56.400 0.022 0.000 0.799 65 E CB 0.814 30.527 29.700 0.021 0.000 1.131 65 E HN 0.497 nan 8.360 nan 0.000 0.423 66 K N 1.787 122.201 120.400 0.022 0.000 2.374 66 K HA 0.306 4.626 4.320 -0.000 0.000 0.202 66 K C 0.207 176.824 176.600 0.028 0.000 1.040 66 K CA 0.161 56.458 56.287 0.017 0.000 1.085 66 K CB 0.948 33.455 32.500 0.010 0.000 0.873 66 K HN 0.330 nan 8.250 nan 0.000 0.539 67 I N 2.210 122.813 120.570 0.055 0.000 2.447 67 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 67 I C -0.699 175.499 176.117 0.134 0.000 1.023 67 I CA -1.249 60.117 61.300 0.109 0.000 1.083 67 I CB 1.951 40.042 38.000 0.152 0.000 1.245 67 I HN -0.268 nan 8.210 nan 0.000 0.434 68 V N 1.905 121.852 119.914 0.054 0.000 2.876 68 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 68 V C -0.501 175.417 176.094 -0.294 0.000 1.085 68 V CA -0.790 61.502 62.300 -0.014 0.000 0.945 68 V CB 1.960 33.752 31.823 -0.051 0.000 1.017 68 V HN 0.829 nan 8.190 nan 0.000 0.428 69 E N 1.907 121.977 120.200 -0.216 0.000 2.289 69 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 69 E C -0.005 176.415 176.600 -0.300 0.000 1.032 69 E CA -0.316 55.809 56.400 -0.460 0.000 0.854 69 E CB 1.577 31.289 29.700 0.019 0.000 1.046 69 E HN 0.787 nan 8.360 nan 0.000 0.409 70 I N 2.556 122.908 120.570 -0.363 0.000 2.810 70 I HA 0.127 4.296 4.170 -0.000 0.000 0.262 70 I C 0.425 176.443 176.117 -0.165 0.000 1.131 70 I CA 0.247 61.405 61.300 -0.236 0.000 1.453 70 I CB 0.480 38.322 38.000 -0.262 0.000 1.161 70 I HN 0.548 nan 8.210 nan 0.000 0.444 71 D N -1.721 118.577 120.400 -0.169 0.000 2.671 71 D HA 0.192 4.832 4.640 -0.000 0.000 0.273 71 D C 0.485 176.811 176.300 0.043 0.000 1.264 71 D CA -0.610 53.368 54.000 -0.037 0.000 0.788 71 D CB 1.259 42.065 40.800 0.009 0.000 1.324 71 D HN -0.224 nan 8.370 nan 0.000 0.424 72 R N -0.382 120.218 120.500 0.167 0.000 2.154 72 R HA -0.201 4.138 4.340 -0.000 0.000 0.248 72 R C 1.214 177.678 176.300 0.274 0.000 1.155 72 R CA 1.856 58.084 56.100 0.214 0.000 0.979 72 R CB -0.224 30.189 30.300 0.189 0.000 0.869 72 R HN 0.512 nan 8.270 nan 0.000 0.452 73 H N -2.065 117.063 119.070 0.097 0.000 2.542 73 H HA 0.329 4.885 4.556 -0.000 0.000 0.283 73 H C -0.162 175.229 175.328 0.105 0.000 1.059 73 H CA -0.261 55.862 56.048 0.125 0.000 1.162 73 H CB 0.014 29.838 29.762 0.103 0.000 1.539 73 H HN 0.084 nan 8.280 nan 0.000 0.543 74 I N 0.629 121.039 120.570 -0.266 0.000 2.644 74 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 74 I C -0.262 175.595 176.117 -0.432 0.000 1.180 74 I CA -0.903 60.207 61.300 -0.317 0.000 1.040 74 I CB 2.579 40.300 38.000 -0.466 0.000 1.255 74 I HN 0.260 nan 8.210 nan 0.000 0.422 75 G N 3.363 111.874 108.800 -0.482 0.000 2.680 75 G HA2 0.767 4.727 3.960 -0.000 0.000 0.290 75 G HA3 0.767 4.727 3.960 -0.000 0.000 0.290 75 G C -1.490 173.147 174.900 -0.437 0.000 1.355 75 G CA -0.687 43.753 45.100 -1.100 0.000 0.903 75 G HN 0.887 nan 8.290 nan 0.000 0.474 76 C N -0.968 118.119 119.300 -0.356 0.000 3.239 76 C HA 0.950 5.410 4.460 -0.000 0.000 0.317 76 C C -0.116 174.855 174.990 -0.032 0.000 1.310 76 C CA -0.152 58.797 59.018 -0.115 0.000 1.371 76 C CB 0.987 28.657 27.740 -0.116 0.000 1.714 76 C HN 1.686 nan 8.230 nan 0.000 0.473 77 A N 3.886 126.711 122.820 0.009 0.000 2.356 77 A HA 0.964 5.284 4.320 -0.000 0.000 0.323 77 A C -0.456 177.133 177.584 0.010 0.000 1.119 77 A CA -0.537 51.512 52.037 0.020 0.000 0.790 77 A CB 1.332 20.348 19.000 0.026 0.000 1.273 77 A HN 1.729 nan 8.150 nan 0.000 0.452 78 M N 0.068 119.671 119.600 0.005 0.000 2.644 78 M HA 0.843 5.323 4.480 -0.000 0.000 0.304 78 M C -0.655 175.649 176.300 0.008 0.000 1.215 78 M CA -0.543 54.759 55.300 0.003 0.000 0.871 78 M CB 2.211 34.803 32.600 -0.014 0.000 1.740 78 M HN 0.639 nan 8.290 nan 0.000 0.464 79 S N 0.563 116.273 115.700 0.016 0.000 2.603 79 S HA 0.871 5.341 4.470 -0.000 0.000 0.274 79 S C -0.498 174.118 174.600 0.027 0.000 1.168 79 S CA 0.559 58.769 58.200 0.016 0.000 0.963 79 S CB 1.347 64.555 63.200 0.012 0.000 1.078 79 S HN 1.687 nan 8.310 nan 0.000 0.477 80 G N 3.117 111.931 108.800 0.022 0.000 2.225 80 G HA2 0.007 3.967 3.960 -0.000 0.000 0.203 80 G HA3 0.007 3.967 3.960 -0.000 0.000 0.203 80 G C -1.429 173.485 174.900 0.024 0.000 1.335 80 G CA -0.653 44.464 45.100 0.029 0.000 1.183 80 G HN 0.952 nan 8.290 nan 0.000 0.488 81 L N 2.675 123.916 121.223 0.031 0.000 2.462 81 L HA 0.209 4.549 4.340 -0.000 0.000 0.283 81 L C 2.407 179.292 176.870 0.024 0.000 1.166 81 L CA 0.446 55.304 54.840 0.029 0.000 0.964 81 L CB 0.204 42.287 42.059 0.039 0.000 1.294 81 L HN 0.907 nan 8.230 nan 0.000 0.449 82 T N -1.388 113.174 114.554 0.013 0.000 2.822 82 T HA -0.261 4.089 4.350 -0.000 0.000 0.270 82 T C 1.832 176.533 174.700 0.001 0.000 1.064 82 T CA 1.138 63.240 62.100 0.003 0.000 1.131 82 T CB 0.003 68.872 68.868 0.002 0.000 0.858 82 T HN 0.605 nan 8.240 nan 0.000 0.483 83 A N 1.941 124.769 122.820 0.013 0.000 1.972 83 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 83 A C 2.092 179.691 177.584 0.025 0.000 1.169 83 A CA 1.603 53.650 52.037 0.016 0.000 0.635 83 A CB -0.758 18.255 19.000 0.022 0.000 0.810 83 A HN 0.461 nan 8.150 nan 0.000 0.446 84 D N -0.017 120.408 120.400 0.041 0.000 2.218 84 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 84 D C 2.010 178.285 176.300 -0.041 0.000 0.976 84 D CA 1.250 55.302 54.000 0.086 0.000 0.853 84 D CB -0.185 40.714 40.800 0.165 0.000 0.939 84 D HN 0.444 nan 8.370 nan 0.000 0.481 85 A N 0.470 123.239 122.820 -0.087 0.000 2.119 85 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 85 A C 1.991 179.500 177.584 -0.126 0.000 1.152 85 A CA 0.501 52.438 52.037 -0.166 0.000 0.708 85 A CB -0.087 18.843 19.000 -0.117 0.000 0.805 85 A HN -0.020 nan 8.150 nan 0.000 0.460 86 R N 0.955 121.418 120.500 -0.060 0.000 2.091 86 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 86 R C 2.457 178.736 176.300 -0.034 0.000 1.136 86 R CA 1.879 57.957 56.100 -0.036 0.000 0.959 86 R CB -1.426 28.870 30.300 -0.008 0.000 0.856 86 R HN 0.716 nan 8.270 nan 0.000 0.437 87 S N 0.042 115.728 115.700 -0.023 0.000 2.428 87 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 87 S C 2.114 176.693 174.600 -0.035 0.000 1.014 87 S CA 0.781 58.988 58.200 0.010 0.000 0.957 87 S CB -0.171 63.083 63.200 0.089 0.000 0.784 87 S HN 0.181 nan 8.310 nan 0.000 0.499 88 M N 0.745 120.239 119.600 -0.177 0.000 2.175 88 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 88 M C 1.811 178.051 176.300 -0.101 0.000 1.063 88 M CA 1.148 56.306 55.300 -0.238 0.000 1.119 88 M CB -0.415 31.903 32.600 -0.469 0.000 1.377 88 M HN 0.278 nan 8.290 nan 0.000 0.415 89 I N 0.175 120.686 120.570 -0.098 0.000 2.252 89 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 89 I C 2.352 178.441 176.117 -0.047 0.000 1.102 89 I CA 1.474 62.727 61.300 -0.078 0.000 1.385 89 I CB -1.367 36.587 38.000 -0.076 0.000 1.064 89 I HN 0.284 nan 8.210 nan 0.000 0.414 90 E N 0.799 120.986 120.200 -0.021 0.000 2.058 90 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 90 E C 2.291 178.891 176.600 0.002 0.000 0.997 90 E CA 1.838 58.234 56.400 -0.007 0.000 0.801 90 E CB -0.397 29.311 29.700 0.013 0.000 0.746 90 E HN 0.586 nan 8.360 nan 0.000 0.450 91 H N -0.560 118.475 119.070 -0.058 0.000 2.321 91 H HA 0.018 4.574 4.556 -0.000 0.000 0.300 91 H C 1.810 177.094 175.328 -0.074 0.000 1.087 91 H CA 2.305 58.321 56.048 -0.053 0.000 1.319 91 H CB -0.402 29.333 29.762 -0.045 0.000 1.379 91 H HN 0.219 nan 8.280 nan 0.000 0.501 92 A N 0.960 123.765 122.820 -0.024 0.000 1.883 92 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 92 A C 2.442 179.935 177.584 -0.152 0.000 1.186 92 A CA 1.852 53.828 52.037 -0.101 0.000 0.624 92 A CB -0.578 18.369 19.000 -0.089 0.000 0.822 92 A HN 0.520 nan 8.150 nan 0.000 0.444 93 R N -1.182 119.245 120.500 -0.121 0.000 2.073 93 R HA -0.089 4.250 4.340 -0.000 0.000 0.234 93 R C 2.307 178.538 176.300 -0.115 0.000 1.134 93 R CA 1.857 57.893 56.100 -0.105 0.000 0.952 93 R CB -0.814 29.440 30.300 -0.077 0.000 0.850 93 R HN 0.512 nan 8.270 nan 0.000 0.433 94 T N 0.740 115.210 114.554 -0.140 0.000 2.833 94 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 94 T C 1.858 176.440 174.700 -0.197 0.000 1.054 94 T CA 1.325 63.334 62.100 -0.152 0.000 1.135 94 T CB -0.168 68.612 68.868 -0.145 0.000 0.869 94 T HN 0.392 nan 8.240 nan 0.000 0.466 95 A N 1.210 123.866 122.820 -0.273 0.000 1.930 95 A HA 0.219 4.539 4.320 -0.000 0.000 0.217 95 A C 2.592 180.103 177.584 -0.122 0.000 1.175 95 A CA 1.692 53.582 52.037 -0.245 0.000 0.627 95 A CB -0.929 17.880 19.000 -0.317 0.000 0.815 95 A HN 0.499 nan 8.150 nan 0.000 0.443 96 A N -0.660 122.097 122.820 -0.104 0.000 1.872 96 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 96 A C 2.224 179.817 177.584 0.016 0.000 1.187 96 A CA 1.612 53.632 52.037 -0.029 0.000 0.614 96 A CB -0.895 18.081 19.000 -0.040 0.000 0.826 96 A HN 0.336 nan 8.150 nan 0.000 0.442 97 V N -0.208 119.688 119.914 -0.031 0.000 2.295 97 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 97 V C 2.762 178.813 176.094 -0.072 0.000 1.049 97 V CA 2.505 64.787 62.300 -0.030 0.000 1.024 97 V CB -1.186 30.610 31.823 -0.045 0.000 0.648 97 V HN 0.598 nan 8.190 nan 0.000 0.447 98 T N -1.265 113.200 114.554 -0.149 0.000 2.720 98 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 98 T C 1.832 176.324 174.700 -0.347 0.000 1.037 98 T CA 2.153 64.053 62.100 -0.333 0.000 1.144 98 T CB -0.385 68.240 68.868 -0.404 0.000 0.864 98 T HN 0.723 nan 8.240 nan 0.000 0.444 99 H N 1.365 120.326 119.070 -0.183 0.000 2.387 99 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 99 H C 2.394 177.774 175.328 0.086 0.000 1.090 99 H CA 1.695 57.749 56.048 0.010 0.000 1.332 99 H CB -0.176 29.605 29.762 0.032 0.000 1.386 99 H HN 0.287 nan 8.280 nan 0.000 0.516 100 N N 0.003 118.781 118.700 0.131 0.000 2.120 100 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 100 N C 2.023 177.551 175.510 0.029 0.000 1.024 100 N CA 1.187 54.297 53.050 0.101 0.000 0.852 100 N CB -0.110 38.424 38.487 0.079 0.000 1.003 100 N HN 0.370 nan 8.380 nan 0.000 0.424 101 L N 0.979 122.188 121.223 -0.023 0.000 1.989 101 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 101 L C 1.993 178.902 176.870 0.065 0.000 1.071 101 L CA 1.644 56.484 54.840 0.001 0.000 0.749 101 L CB -1.217 40.826 42.059 -0.028 0.000 0.890 101 L HN 0.198 nan 8.230 nan 0.000 0.431 102 Y N -1.503 118.681 120.300 -0.194 0.000 2.293 102 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 102 Y C 1.844 177.378 175.900 -0.610 0.000 1.137 102 Y CA 0.896 58.733 58.100 -0.438 0.000 1.202 102 Y CB -0.766 37.329 38.460 -0.608 0.000 0.990 102 Y HN 0.303 nan 8.280 nan 0.000 0.537 103 Y N -1.132 119.122 120.300 -0.077 0.000 2.527 103 Y HA 0.216 4.766 4.550 -0.000 0.000 0.247 103 Y C 0.340 176.206 175.900 -0.057 0.000 1.138 103 Y CA -0.680 57.346 58.100 -0.123 0.000 1.228 103 Y CB 0.258 38.535 38.460 -0.305 0.000 1.252 103 Y HN -0.057 nan 8.280 nan 0.000 0.531 104 D N 2.289 122.740 120.400 0.085 0.000 2.735 104 D HA -0.214 4.426 4.640 -0.000 0.000 0.235 104 D C -0.194 176.155 176.300 0.081 0.000 1.175 104 D CA 1.643 55.683 54.000 0.067 0.000 0.683 104 D CB -0.605 40.222 40.800 0.045 0.000 1.008 104 D HN 0.740 nan 8.370 nan 0.000 0.416 105 E N -1.453 118.814 120.200 0.111 0.000 2.435 105 E HA 0.464 4.814 4.350 -0.000 0.000 0.277 105 E C -1.467 175.206 176.600 0.121 0.000 1.106 105 E CA -1.135 55.325 56.400 0.098 0.000 0.868 105 E CB 0.509 30.280 29.700 0.118 0.000 1.454 105 E HN -0.098 nan 8.360 nan 0.000 0.452 106 D N 0.872 121.269 120.400 -0.005 0.000 2.255 106 D HA 0.327 4.967 4.640 -0.000 0.000 0.249 106 D C -0.406 175.838 176.300 -0.093 0.000 1.078 106 D CA -0.378 53.539 54.000 -0.139 0.000 0.896 106 D CB 1.293 41.760 40.800 -0.554 0.000 1.194 106 D HN 0.433 nan 8.370 nan 0.000 0.429 107 I N 1.807 122.315 120.570 -0.103 0.000 2.529 107 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 107 I C 0.490 176.524 176.117 -0.138 0.000 1.082 107 I CA -0.295 60.724 61.300 -0.469 0.000 1.406 107 I CB 0.288 38.026 38.000 -0.435 0.000 1.405 107 I HN 0.191 nan 8.210 nan 0.000 0.548 108 N N 4.166 122.725 118.700 -0.234 0.000 2.441 108 N HA 0.007 4.747 4.740 -0.000 0.000 0.251 108 N C 1.044 176.492 175.510 -0.103 0.000 1.242 108 N CA -0.455 52.527 53.050 -0.113 0.000 0.898 108 N CB 1.367 39.781 38.487 -0.122 0.000 1.100 108 N HN 0.460 nan 8.380 nan 0.000 0.443 109 V N 1.470 121.359 119.914 -0.041 0.000 2.427 109 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 109 V C 2.210 178.163 176.094 -0.235 0.000 1.051 109 V CA 1.534 63.796 62.300 -0.062 0.000 1.048 109 V CB -0.606 31.287 31.823 0.118 0.000 0.666 109 V HN 0.773 nan 8.190 nan 0.000 0.456 110 E N 0.580 120.661 120.200 -0.199 0.000 2.051 110 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 110 E C 2.377 178.730 176.600 -0.412 0.000 0.991 110 E CA 1.755 57.905 56.400 -0.417 0.000 0.799 110 E CB -0.067 29.589 29.700 -0.074 0.000 0.748 110 E HN 0.611 nan 8.360 nan 0.000 0.449 111 S N 1.545 117.093 115.700 -0.252 0.000 2.359 111 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 111 S C 1.880 176.322 174.600 -0.263 0.000 1.035 111 S CA 0.908 58.974 58.200 -0.224 0.000 1.018 111 S CB -0.365 62.717 63.200 -0.196 0.000 0.876 111 S HN 0.338 nan 8.310 nan 0.000 0.448 112 L N 1.871 122.928 121.223 -0.276 0.000 2.012 112 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 112 L C 2.125 178.799 176.870 -0.327 0.000 1.073 112 L CA 2.022 56.709 54.840 -0.255 0.000 0.748 112 L CB -1.888 40.027 42.059 -0.240 0.000 0.891 112 L HN 0.312 nan 8.230 nan 0.000 0.431 113 T N -0.163 114.087 114.554 -0.506 0.000 2.622 113 T HA -0.274 4.076 4.350 -0.000 0.000 0.266 113 T C 1.713 175.914 174.700 -0.832 0.000 1.047 113 T CA 1.881 63.546 62.100 -0.725 0.000 1.159 113 T CB -0.256 67.914 68.868 -1.164 0.000 0.863 113 T HN 0.311 nan 8.240 nan 0.000 0.422 114 Q N 1.167 120.420 119.800 -0.911 0.000 2.112 114 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 114 Q C 2.417 178.255 176.000 -0.269 0.000 0.987 114 Q CA 2.118 57.558 55.803 -0.605 0.000 0.858 114 Q CB -0.874 27.707 28.738 -0.261 0.000 0.905 114 Q HN 0.437 nan 8.270 nan 0.000 0.420 115 S N -1.588 114.000 115.700 -0.187 0.000 2.382 115 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 115 S C 1.766 176.380 174.600 0.023 0.000 1.027 115 S CA 1.226 59.422 58.200 -0.007 0.000 0.991 115 S CB -0.280 62.944 63.200 0.039 0.000 0.823 115 S HN 0.322 nan 8.310 nan 0.000 0.469 116 V N 0.746 120.614 119.914 -0.077 0.000 2.358 116 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 116 V C 2.514 178.528 176.094 -0.133 0.000 1.047 116 V CA 1.669 63.905 62.300 -0.107 0.000 1.035 116 V CB -0.931 30.810 31.823 -0.138 0.000 0.658 116 V HN 0.628 nan 8.190 nan 0.000 0.452 117 C N 0.178 119.385 119.300 -0.155 0.000 2.437 117 C HA -0.094 4.366 4.460 -0.000 0.000 0.283 117 C C 2.328 177.322 174.990 0.007 0.000 1.424 117 C CA 0.442 59.430 59.018 -0.049 0.000 1.782 117 C CB -1.188 26.541 27.740 -0.018 0.000 1.833 117 C HN 0.576 nan 8.230 nan 0.000 0.532 118 D N 0.793 121.177 120.400 -0.028 0.000 2.264 118 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 118 D C 2.032 178.327 176.300 -0.009 0.000 0.966 118 D CA 0.833 54.830 54.000 -0.006 0.000 0.864 118 D CB -0.199 40.598 40.800 -0.005 0.000 0.933 118 D HN 0.466 nan 8.370 nan 0.000 0.499 119 L N 0.466 121.671 121.223 -0.030 0.000 2.109 119 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 119 L C 2.508 179.458 176.870 0.133 0.000 1.086 119 L CA 0.672 55.530 54.840 0.030 0.000 0.760 119 L CB -0.477 41.617 42.059 0.057 0.000 0.910 119 L HN -0.043 nan 8.230 nan 0.000 0.437 120 A N 0.981 123.914 122.820 0.188 0.000 1.883 120 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 120 A C 1.981 179.681 177.584 0.194 0.000 1.339 120 A CA 2.133 54.294 52.037 0.207 0.000 0.692 120 A CB -1.129 17.979 19.000 0.179 0.000 0.845 120 A HN 0.424 nan 8.150 nan 0.000 0.467 121 L N -0.603 120.714 121.223 0.156 0.000 2.645 121 L HA 0.049 4.389 4.340 -0.000 0.000 0.235 121 L C 0.948 177.750 176.870 -0.114 0.000 1.150 121 L CA -0.134 54.775 54.840 0.115 0.000 0.911 121 L CB -0.282 41.765 42.059 -0.019 0.000 1.077 121 L HN 0.281 nan 8.230 nan 0.000 0.438 122 R N 1.471 121.968 120.500 -0.004 0.000 4.779 122 R HA 0.159 4.499 4.340 -0.000 0.000 0.217 122 R C -0.672 175.611 176.300 -0.027 0.000 1.934 122 R CA -0.025 56.036 56.100 -0.065 0.000 1.623 122 R CB -0.580 29.701 30.300 -0.032 0.000 1.364 122 R HN 0.138 nan 8.270 nan 0.000 0.799 123 F N -2.289 117.580 119.950 -0.135 0.000 2.603 123 F HA 0.860 5.387 4.527 0.000 0.000 0.317 123 F C 0.148 175.884 175.800 -0.106 0.000 1.066 123 F CA -0.960 56.954 58.000 -0.143 0.000 0.941 123 F CB 1.687 40.576 39.000 -0.185 0.000 1.291 123 F HN 0.146 nan 8.300 nan 0.000 0.472 124 G N 1.154 109.984 108.800 0.051 0.000 2.369 124 G HA2 0.275 4.235 3.960 -0.000 0.000 0.295 124 G HA3 0.275 4.235 3.960 -0.000 0.000 0.295 124 G C -2.173 172.721 174.900 -0.010 0.000 1.298 124 G CA -1.089 43.990 45.100 -0.034 0.000 0.940 124 G HN 0.844 nan 8.290 nan 0.000 0.536 125 E N 0.400 120.587 120.200 -0.023 0.000 2.376 125 E HA 0.471 4.821 4.350 -0.000 0.000 0.236 125 E C 0.750 177.334 176.600 -0.027 0.000 0.962 125 E CA -0.111 56.280 56.400 -0.014 0.000 0.768 125 E CB 0.989 30.688 29.700 -0.003 0.000 1.236 125 E HN 2.009 nan 8.360 nan 0.000 0.431 126 G N 2.716 111.497 108.800 -0.032 0.000 2.305 126 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.287 126 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.287 126 G C 0.451 175.325 174.900 -0.044 0.000 1.036 126 G CA 0.151 45.232 45.100 -0.033 0.000 0.887 126 G HN 0.637 nan 8.290 nan 0.000 0.505 127 A N 0.547 123.326 122.820 -0.068 0.000 2.526 127 A HA 0.530 4.849 4.320 -0.000 0.000 0.287 127 A C 1.242 178.786 177.584 -0.066 0.000 1.232 127 A CA 0.891 52.878 52.037 -0.084 0.000 0.900 127 A CB -0.098 18.814 19.000 -0.148 0.000 1.077 127 A HN 1.373 nan 8.150 nan 0.000 0.535 128 S N 1.823 117.496 115.700 -0.044 0.000 3.106 128 S HA 0.291 4.761 4.470 -0.000 0.000 0.363 128 S C 1.433 176.012 174.600 -0.035 0.000 1.191 128 S CA 0.838 59.018 58.200 -0.032 0.000 1.191 128 S CB 0.064 63.252 63.200 -0.021 0.000 0.884 128 S HN 1.452 nan 8.310 nan 0.000 0.526 129 G N 2.622 111.401 108.800 -0.034 0.000 4.040 129 G HA2 0.113 4.073 3.960 -0.000 0.000 0.192 129 G HA3 0.113 4.073 3.960 -0.000 0.000 0.192 129 G C -0.135 174.748 174.900 -0.030 0.000 0.963 129 G CA 0.129 45.210 45.100 -0.033 0.000 0.886 129 G HN 0.589 nan 8.290 nan 0.000 0.333 130 E N -0.679 119.499 120.200 -0.036 0.000 2.377 130 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 130 E C -1.680 174.900 176.600 -0.033 0.000 1.111 130 E CA -0.612 55.771 56.400 -0.029 0.000 0.889 130 E CB 1.190 30.873 29.700 -0.028 0.000 1.644 130 E HN 0.037 nan 8.360 nan 0.000 0.464 131 E N 1.709 121.894 120.200 -0.025 0.000 2.028 131 E HA 0.177 4.527 4.350 -0.000 0.000 0.266 131 E C -0.928 175.654 176.600 -0.029 0.000 0.962 131 E CA -0.443 55.942 56.400 -0.024 0.000 0.784 131 E CB 0.357 30.050 29.700 -0.013 0.000 1.114 131 E HN 0.233 nan 8.360 nan 0.000 0.414 132 R N 4.414 124.886 120.500 -0.046 0.000 2.287 132 R HA 0.317 4.657 4.340 -0.000 0.000 0.316 132 R C -0.937 175.339 176.300 -0.039 0.000 1.050 132 R CA -0.882 55.186 56.100 -0.053 0.000 0.983 132 R CB 0.404 30.645 30.300 -0.099 0.000 1.140 132 R HN 0.252 nan 8.270 nan 0.000 0.528 133 L N 4.449 125.660 121.223 -0.021 0.000 2.276 133 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 133 L C -0.921 175.943 176.870 -0.010 0.000 1.024 133 L CA -0.451 54.383 54.840 -0.011 0.000 0.826 133 L CB 1.156 43.212 42.059 -0.005 0.000 1.211 133 L HN 0.857 nan 8.230 nan 0.000 0.422 134 M N 3.347 122.944 119.600 -0.005 0.000 2.390 134 M HA 0.094 4.574 4.480 -0.000 0.000 0.235 134 M C 0.227 176.534 176.300 0.011 0.000 0.977 134 M CA 0.038 55.320 55.300 -0.029 0.000 0.868 134 M CB 1.803 34.352 32.600 -0.085 0.000 2.263 134 M HN 0.648 nan 8.290 nan 0.000 0.456 135 S N 3.777 119.472 115.700 -0.009 0.000 2.515 135 S HA 0.109 4.578 4.470 -0.000 0.000 0.231 135 S C 0.386 174.984 174.600 -0.004 0.000 0.987 135 S CA 0.648 58.855 58.200 0.011 0.000 0.936 135 S CB -0.126 63.072 63.200 -0.004 0.000 0.766 135 S HN 0.789 nan 8.310 nan 0.000 0.528 136 R N -1.466 118.973 120.500 -0.103 0.000 2.712 136 R HA 0.635 4.975 4.340 -0.000 0.000 0.272 136 R C -3.667 172.303 176.300 -0.549 0.000 1.032 136 R CA -2.064 53.854 56.100 -0.304 0.000 0.874 136 R CB -0.225 29.948 30.300 -0.211 0.000 1.256 136 R HN -0.050 nan 8.270 nan 0.000 0.468 137 P HA 0.128 nan 4.420 nan 0.000 0.274 137 P C -0.855 176.170 177.300 -0.458 0.000 1.260 137 P CA -0.302 62.320 63.100 -0.797 0.000 0.793 137 P CB 0.260 31.495 31.700 -0.775 0.000 1.048 138 F N -0.701 119.167 119.950 -0.137 0.000 2.382 138 F HA 0.415 4.942 4.527 -0.000 0.000 0.331 138 F C 1.716 177.477 175.800 -0.064 0.000 1.121 138 F CA 0.367 58.322 58.000 -0.075 0.000 1.183 138 F CB -0.040 38.934 39.000 -0.045 0.000 1.207 138 F HN 0.269 nan 8.300 nan 0.000 0.555 139 G N 1.247 110.155 108.800 0.181 0.000 4.098 139 G HA2 0.445 4.405 3.960 -0.000 0.000 0.300 139 G HA3 0.445 4.405 3.960 -0.000 0.000 0.300 139 G C -1.284 173.668 174.900 0.086 0.000 1.187 139 G CA -0.125 45.032 45.100 0.094 0.000 0.964 139 G HN 0.519 nan 8.290 nan 0.000 0.559 140 V N -0.370 119.602 119.914 0.096 0.000 2.932 140 V HA 0.842 4.962 4.120 -0.000 0.000 0.307 140 V C -1.021 175.105 176.094 0.052 0.000 1.147 140 V CA -0.496 61.835 62.300 0.052 0.000 0.951 140 V CB 2.024 33.852 31.823 0.008 0.000 1.031 140 V HN 0.523 nan 8.190 nan 0.000 0.426 141 A N 6.021 128.883 122.820 0.070 0.000 2.311 141 A HA 0.986 5.306 4.320 -0.000 0.000 0.334 141 A C -1.271 176.368 177.584 0.091 0.000 1.139 141 A CA -0.720 51.383 52.037 0.111 0.000 0.830 141 A CB 1.409 20.547 19.000 0.230 0.000 1.234 141 A HN 0.912 nan 8.150 nan 0.000 0.483 142 L N 0.612 121.904 121.223 0.116 0.000 2.388 142 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 142 L C -1.142 175.827 176.870 0.164 0.000 0.998 142 L CA -0.469 54.420 54.840 0.082 0.000 0.817 142 L CB 2.046 44.105 42.059 0.001 0.000 1.338 142 L HN 0.563 nan 8.230 nan 0.000 0.414 143 L N 3.637 124.928 121.223 0.113 0.000 2.319 143 L HA 0.557 4.897 4.340 -0.000 0.000 0.281 143 L C -0.780 176.149 176.870 0.099 0.000 1.005 143 L CA -0.315 54.607 54.840 0.136 0.000 0.828 143 L CB 1.853 43.955 42.059 0.071 0.000 1.227 143 L HN 0.448 nan 8.230 nan 0.000 0.415 144 I N 3.275 123.934 120.570 0.148 0.000 2.378 144 I HA 0.645 4.815 4.170 -0.000 0.000 0.291 144 I C -0.015 176.204 176.117 0.170 0.000 0.992 144 I CA -0.264 61.095 61.300 0.099 0.000 1.154 144 I CB 1.898 39.932 38.000 0.057 0.000 1.315 144 I HN 0.610 nan 8.210 nan 0.000 0.448 145 A N 4.436 127.321 122.820 0.109 0.000 2.435 145 A HA 1.005 5.325 4.320 -0.000 0.000 0.304 145 A C -0.304 177.365 177.584 0.142 0.000 1.064 145 A CA -0.377 51.755 52.037 0.157 0.000 0.727 145 A CB 1.854 20.947 19.000 0.155 0.000 1.284 145 A HN 0.862 nan 8.150 nan 0.000 0.415 146 G N 0.070 108.991 108.800 0.203 0.000 2.490 146 G HA2 0.536 4.496 3.960 -0.000 0.000 0.308 146 G HA3 0.536 4.496 3.960 -0.000 0.000 0.308 146 G C -1.778 173.296 174.900 0.290 0.000 1.286 146 G CA -0.388 44.831 45.100 0.199 0.000 0.825 146 G HN 1.136 nan 8.290 nan 0.000 0.479 147 H N 0.303 119.452 119.070 0.131 0.000 2.894 147 H HA 0.593 5.149 4.556 -0.000 0.000 0.367 147 H C -1.699 173.671 175.328 0.069 0.000 1.144 147 H CA -0.165 55.876 56.048 -0.012 0.000 1.180 147 H CB 2.565 32.193 29.762 -0.224 0.000 1.758 147 H HN 0.782 nan 8.280 nan 0.000 0.541 148 D N 2.014 122.030 120.400 -0.641 0.000 2.596 148 D HA 0.392 5.032 4.640 -0.000 0.000 0.234 148 D C 0.494 176.435 176.300 -0.598 0.000 1.181 148 D CA -0.342 53.405 54.000 -0.423 0.000 0.856 148 D CB 1.187 41.903 40.800 -0.140 0.000 1.498 148 D HN 0.433 nan 8.370 nan 0.000 0.446 149 A N 0.825 123.457 122.820 -0.314 0.000 1.978 149 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 149 A C 1.404 178.907 177.584 -0.135 0.000 1.170 149 A CA 1.677 53.599 52.037 -0.191 0.000 0.636 149 A CB -0.682 18.268 19.000 -0.083 0.000 0.810 149 A HN 0.686 nan 8.150 nan 0.000 0.448 150 D N -0.509 119.822 120.400 -0.115 0.000 2.162 150 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 150 D C 0.310 176.580 176.300 -0.049 0.000 0.967 150 D CA 1.077 55.039 54.000 -0.063 0.000 0.840 150 D CB -0.111 40.663 40.800 -0.044 0.000 0.972 150 D HN 0.415 nan 8.370 nan 0.000 0.482 151 D N -0.303 120.054 120.400 -0.070 0.000 2.513 151 D HA 0.224 4.864 4.640 -0.000 0.000 0.222 151 D C 1.293 177.570 176.300 -0.038 0.000 1.210 151 D CA 0.127 54.112 54.000 -0.025 0.000 0.825 151 D CB 1.903 42.717 40.800 0.023 0.000 1.037 151 D HN 0.110 nan 8.370 nan 0.000 0.506 152 G N 1.363 110.070 108.800 -0.156 0.000 2.582 152 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.288 152 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.288 152 G C -0.349 174.504 174.900 -0.078 0.000 1.247 152 G CA -0.276 44.731 45.100 -0.155 0.000 0.972 152 G HN 0.266 nan 8.290 nan 0.000 0.557 153 Y N 2.274 122.734 120.300 0.267 0.000 2.377 153 Y HA 0.537 5.087 4.550 0.000 0.000 0.330 153 Y C 1.150 177.118 175.900 0.114 0.000 1.108 153 Y CA 0.512 58.747 58.100 0.226 0.000 1.308 153 Y CB 1.033 39.610 38.460 0.196 0.000 1.216 153 Y HN 0.567 nan 8.280 nan 0.000 0.518 154 Q N 2.576 122.524 119.800 0.248 0.000 2.379 154 Q HA 0.655 4.995 4.340 -0.000 0.000 0.278 154 Q C -1.901 174.130 176.000 0.052 0.000 1.068 154 Q CA -1.199 54.647 55.803 0.070 0.000 0.816 154 Q CB 3.085 31.870 28.738 0.079 0.000 1.387 154 Q HN 0.550 nan 8.270 nan 0.000 0.413 155 L N 1.496 122.636 121.223 -0.138 0.000 2.410 155 L HA 0.694 5.034 4.340 -0.000 0.000 0.270 155 L C -2.025 174.723 176.870 -0.202 0.000 0.983 155 L CA -0.198 54.622 54.840 -0.033 0.000 0.822 155 L CB 1.268 43.333 42.059 0.010 0.000 1.285 155 L HN 0.571 nan 8.230 nan 0.000 0.409 156 F N 3.075 123.139 119.950 0.189 0.000 2.563 156 F HA 0.451 4.978 4.527 -0.000 0.000 0.316 156 F C -0.367 175.625 175.800 0.321 0.000 1.076 156 F CA -0.532 57.629 58.000 0.267 0.000 0.921 156 F CB 1.763 40.882 39.000 0.198 0.000 1.209 156 F HN 0.513 nan 8.300 nan 0.000 0.462 157 H N 1.944 121.325 119.070 0.518 0.000 2.685 157 H HA 0.734 5.290 4.556 -0.000 0.000 0.307 157 H C -1.419 174.140 175.328 0.384 0.000 1.017 157 H CA -0.794 55.482 56.048 0.381 0.000 1.237 157 H CB 1.072 31.089 29.762 0.426 0.000 1.409 157 H HN 0.789 nan 8.280 nan 0.000 0.488 158 A N 5.587 128.478 122.820 0.118 0.000 2.249 158 A HA 0.303 4.623 4.320 -0.000 0.000 0.314 158 A C -0.242 177.281 177.584 -0.102 0.000 1.290 158 A CA -0.668 51.382 52.037 0.021 0.000 0.893 158 A CB 0.594 19.594 19.000 -0.001 0.000 1.165 158 A HN 0.864 nan 8.150 nan 0.000 0.530 159 E N 2.709 122.843 120.200 -0.111 0.000 2.232 159 E HA 0.304 4.654 4.350 -0.000 0.000 0.265 159 E C -1.953 174.680 176.600 0.055 0.000 1.001 159 E CA -1.906 54.462 56.400 -0.055 0.000 0.870 159 E CB 1.211 30.874 29.700 -0.062 0.000 1.175 159 E HN 0.349 nan 8.360 nan 0.000 0.407 160 P HA -0.103 nan 4.420 nan 0.000 0.234 160 P C 0.787 178.151 177.300 0.108 0.000 1.167 160 P CA 0.861 64.040 63.100 0.131 0.000 0.763 160 P CB 0.181 31.939 31.700 0.097 0.000 0.835 161 S N -2.380 113.376 115.700 0.092 0.000 2.527 161 S HA 0.242 4.712 4.470 -0.000 0.000 0.222 161 S C 1.796 176.458 174.600 0.103 0.000 0.985 161 S CA 0.583 58.840 58.200 0.096 0.000 0.921 161 S CB -0.901 62.347 63.200 0.081 0.000 0.772 161 S HN 0.260 nan 8.310 nan 0.000 0.529 162 G N 1.293 110.160 108.800 0.112 0.000 2.234 162 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 162 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 162 G C 0.282 175.271 174.900 0.148 0.000 0.997 162 G CA 0.176 45.347 45.100 0.120 0.000 0.623 162 G HN 1.160 nan 8.290 nan 0.000 0.514 163 T N -0.140 114.477 114.554 0.104 0.000 2.889 163 T HA 0.691 5.041 4.350 -0.000 0.000 0.291 163 T C -0.235 174.541 174.700 0.128 0.000 0.995 163 T CA 0.018 62.145 62.100 0.044 0.000 1.092 163 T CB 1.605 70.459 68.868 -0.024 0.000 0.954 163 T HN 1.477 nan 8.240 nan 0.000 0.506 164 F N -0.053 119.849 119.950 -0.080 0.000 2.578 164 F HA 0.775 5.302 4.527 -0.000 0.000 0.311 164 F C -1.770 174.031 175.800 0.000 0.000 1.094 164 F CA -2.008 56.001 58.000 0.016 0.000 0.923 164 F CB 1.035 40.040 39.000 0.008 0.000 1.230 164 F HN 0.544 nan 8.300 nan 0.000 0.450 165 Y N 1.482 121.882 120.300 0.167 0.000 2.524 165 Y HA 0.581 5.131 4.550 0.000 0.000 0.344 165 Y C 0.007 175.928 175.900 0.036 0.000 1.012 165 Y CA -1.029 57.035 58.100 -0.059 0.000 1.068 165 Y CB 2.017 40.278 38.460 -0.332 0.000 1.249 165 Y HN 0.755 nan 8.280 nan 0.000 0.468 166 R N 1.874 122.358 120.500 -0.026 0.000 2.349 166 R HA 0.435 4.775 4.340 -0.000 0.000 0.299 166 R C -1.941 174.154 176.300 -0.340 0.000 1.027 166 R CA -0.271 55.606 56.100 -0.372 0.000 0.958 166 R CB 0.554 30.596 30.300 -0.430 0.000 1.047 166 R HN 0.720 nan 8.270 nan 0.000 0.468 167 Y N 1.452 121.618 120.300 -0.222 0.000 2.524 167 Y HA 0.221 4.771 4.550 -0.000 0.000 0.347 167 Y C 0.607 176.326 175.900 -0.302 0.000 1.005 167 Y CA -0.710 57.262 58.100 -0.213 0.000 1.025 167 Y CB 2.403 40.774 38.460 -0.148 0.000 1.275 167 Y HN 0.681 nan 8.280 nan 0.000 0.460 168 N N 1.161 119.692 118.700 -0.282 0.000 2.354 168 N HA 0.275 5.015 4.740 -0.000 0.000 0.179 168 N C -0.498 174.708 175.510 -0.507 0.000 1.021 168 N CA 0.833 53.517 53.050 -0.611 0.000 0.887 168 N CB 0.348 37.905 38.487 -1.550 0.000 0.974 168 N HN 0.564 nan 8.380 nan 0.000 0.437 169 A N 0.188 122.796 122.820 -0.353 0.000 2.577 169 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 169 A C -1.504 175.924 177.584 -0.259 0.000 1.060 169 A CA -0.590 51.317 52.037 -0.216 0.000 0.697 169 A CB 1.623 20.526 19.000 -0.162 0.000 1.281 169 A HN 0.005 nan 8.150 nan 0.000 0.402 170 K N 0.522 120.756 120.400 -0.276 0.000 2.557 170 K HA 0.790 5.110 4.320 -0.000 0.000 0.261 170 K C -1.255 175.150 176.600 -0.325 0.000 0.932 170 K CA 0.470 56.473 56.287 -0.472 0.000 0.829 170 K CB 2.009 34.045 32.500 -0.773 0.000 1.358 170 K HN 1.816 nan 8.250 nan 0.000 0.430 171 A N 4.023 126.640 122.820 -0.338 0.000 2.374 171 A HA 0.903 5.223 4.320 -0.000 0.000 0.317 171 A C -0.851 176.570 177.584 -0.273 0.000 1.094 171 A CA -0.767 51.131 52.037 -0.232 0.000 0.765 171 A CB 0.389 19.294 19.000 -0.159 0.000 1.268 171 A HN 0.798 nan 8.150 nan 0.000 0.438 172 I N -1.518 118.934 120.570 -0.196 0.000 2.994 172 I HA 0.948 5.118 4.170 -0.000 0.000 0.306 172 I C 0.148 176.216 176.117 -0.081 0.000 1.195 172 I CA -0.425 60.775 61.300 -0.168 0.000 1.001 172 I CB 2.143 40.039 38.000 -0.173 0.000 1.244 172 I HN 1.752 nan 8.210 nan 0.000 0.437 173 G N 2.660 111.432 108.800 -0.046 0.000 2.422 173 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.607 173 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.607 173 G C 0.296 175.183 174.900 -0.022 0.000 1.270 173 G CA 0.019 45.105 45.100 -0.023 0.000 0.992 173 G HN 1.451 nan 8.290 nan 0.000 0.499 174 S N -0.996 114.696 115.700 -0.014 0.000 2.365 174 S HA 0.040 4.510 4.470 -0.000 0.000 0.225 174 S C 2.239 176.828 174.600 -0.018 0.000 1.039 174 S CA 2.354 60.547 58.200 -0.012 0.000 1.033 174 S CB -0.572 62.624 63.200 -0.008 0.000 0.887 174 S HN 2.265 nan 8.310 nan 0.000 0.447 175 G N 1.079 109.865 108.800 -0.023 0.000 3.379 175 G HA2 0.327 4.287 3.960 -0.000 0.000 0.253 175 G HA3 0.327 4.287 3.960 -0.000 0.000 0.253 175 G C 1.164 176.041 174.900 -0.038 0.000 1.262 175 G CA 0.317 45.402 45.100 -0.026 0.000 0.959 175 G HN 0.671 nan 8.290 nan 0.000 0.524 176 S N 1.183 116.855 115.700 -0.047 0.000 2.368 176 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 176 S C 2.114 176.676 174.600 -0.064 0.000 1.029 176 S CA 1.397 59.555 58.200 -0.070 0.000 0.988 176 S CB -0.169 62.977 63.200 -0.089 0.000 0.838 176 S HN 0.472 nan 8.310 nan 0.000 0.462 177 E N 2.744 122.918 120.200 -0.043 0.000 2.077 177 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 177 E C 2.101 178.682 176.600 -0.031 0.000 0.989 177 E CA 1.681 58.060 56.400 -0.034 0.000 0.800 177 E CB -1.517 28.172 29.700 -0.020 0.000 0.746 177 E HN 0.548 nan 8.360 nan 0.000 0.452 178 G N 1.359 110.143 108.800 -0.027 0.000 2.424 178 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 178 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 178 G C 1.889 176.773 174.900 -0.026 0.000 1.202 178 G CA 1.760 46.847 45.100 -0.021 0.000 0.793 178 G HN 0.522 nan 8.290 nan 0.000 0.534 179 A N 0.218 123.017 122.820 -0.035 0.000 1.908 179 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 179 A C 2.328 179.882 177.584 -0.049 0.000 1.181 179 A CA 2.420 54.433 52.037 -0.040 0.000 0.627 179 A CB -0.518 18.452 19.000 -0.051 0.000 0.818 179 A HN 0.416 nan 8.150 nan 0.000 0.445 180 Q N -0.287 119.472 119.800 -0.069 0.000 2.170 180 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 180 Q C 2.017 177.990 176.000 -0.044 0.000 0.976 180 Q CA 1.922 57.674 55.803 -0.084 0.000 0.858 180 Q CB -0.598 28.075 28.738 -0.110 0.000 0.907 180 Q HN 0.585 nan 8.270 nan 0.000 0.433 181 A N -0.131 122.672 122.820 -0.028 0.000 1.902 181 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 181 A C 2.018 179.606 177.584 0.005 0.000 1.181 181 A CA 1.703 53.735 52.037 -0.009 0.000 0.623 181 A CB -0.606 18.390 19.000 -0.007 0.000 0.818 181 A HN 0.394 nan 8.150 nan 0.000 0.443 182 E N 0.049 120.251 120.200 0.003 0.000 2.051 182 E HA -0.107 4.242 4.350 -0.000 0.000 0.192 182 E C 1.929 178.551 176.600 0.037 0.000 0.991 182 E CA 1.047 57.457 56.400 0.017 0.000 0.799 182 E CB -0.395 29.311 29.700 0.010 0.000 0.748 182 E HN 0.592 nan 8.360 nan 0.000 0.449 183 L N 0.060 121.299 121.223 0.027 0.000 2.043 183 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 183 L C 2.382 179.312 176.870 0.100 0.000 1.075 183 L CA 0.718 55.591 54.840 0.056 0.000 0.752 183 L CB -0.497 41.559 42.059 -0.003 0.000 0.891 183 L HN 0.272 nan 8.230 nan 0.000 0.432 184 L N 0.124 121.382 121.223 0.059 0.000 2.081 184 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 184 L C 2.245 179.187 176.870 0.120 0.000 1.080 184 L CA 1.948 56.835 54.840 0.079 0.000 0.754 184 L CB -1.102 40.981 42.059 0.041 0.000 0.893 184 L HN 0.452 nan 8.230 nan 0.000 0.433 185 N N -0.679 118.078 118.700 0.094 0.000 2.336 185 N HA -0.088 4.652 4.740 -0.000 0.000 0.177 185 N C 1.594 177.170 175.510 0.110 0.000 1.018 185 N CA 0.661 53.764 53.050 0.088 0.000 0.878 185 N CB 0.049 38.567 38.487 0.052 0.000 0.997 185 N HN 0.352 nan 8.380 nan 0.000 0.433 186 E N -0.506 119.768 120.200 0.123 0.000 2.371 186 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 186 E C 0.075 176.793 176.600 0.197 0.000 1.012 186 E CA -0.086 56.393 56.400 0.133 0.000 0.860 186 E CB 0.109 29.868 29.700 0.098 0.000 0.811 186 E HN 0.335 nan 8.360 nan 0.000 0.502 187 W N 2.649 123.992 121.300 0.072 0.000 2.238 187 W HA 0.084 4.744 4.660 -0.000 0.000 0.321 187 W C 0.022 176.616 176.519 0.125 0.000 1.293 187 W CA 0.204 57.580 57.345 0.052 0.000 1.204 187 W CB 0.365 29.831 29.460 0.010 0.000 1.167 187 W HN 0.035 nan 8.180 nan 0.000 0.553 188 H N 0.582 118.972 119.070 -1.133 0.000 2.996 188 H HA 0.301 4.857 4.556 -0.000 0.000 0.368 188 H C 0.642 175.092 175.328 -1.462 0.000 1.185 188 H CA -0.502 54.900 56.048 -1.077 0.000 1.160 188 H CB 1.105 30.602 29.762 -0.442 0.000 1.820 188 H HN 0.246 nan 8.280 nan 0.000 0.547 189 S N 1.198 116.304 115.700 -0.990 0.000 2.559 189 S HA -0.182 4.288 4.470 -0.000 0.000 0.250 189 S C 0.591 174.990 174.600 -0.336 0.000 0.977 189 S CA 0.986 58.871 58.200 -0.525 0.000 0.958 189 S CB -0.681 62.457 63.200 -0.103 0.000 0.751 189 S HN 0.671 nan 8.310 nan 0.000 0.534 190 S N -0.029 115.435 115.700 -0.393 0.000 2.754 190 S HA 0.445 4.915 4.470 -0.000 0.000 0.247 190 S C 0.127 174.516 174.600 -0.352 0.000 1.031 190 S CA -0.742 57.327 58.200 -0.219 0.000 1.014 190 S CB -0.192 63.017 63.200 0.015 0.000 0.918 190 S HN 0.367 nan 8.310 nan 0.000 0.519 191 L N 3.021 123.818 121.223 -0.710 0.000 2.483 191 L HA 0.250 4.590 4.340 -0.000 0.000 0.275 191 L C 1.148 177.881 176.870 -0.229 0.000 1.220 191 L CA 0.144 54.669 54.840 -0.526 0.000 0.833 191 L CB 0.598 42.328 42.059 -0.547 0.000 1.102 191 L HN 0.376 nan 8.230 nan 0.000 0.490 192 T N -0.738 113.733 114.554 -0.137 0.000 2.944 192 T HA 0.256 4.606 4.350 -0.000 0.000 0.284 192 T C 0.769 175.425 174.700 -0.074 0.000 1.010 192 T CA -0.885 61.164 62.100 -0.085 0.000 1.025 192 T CB 1.407 70.246 68.868 -0.049 0.000 1.079 192 T HN 0.432 nan 8.240 nan 0.000 0.516 193 L N 1.164 122.349 121.223 -0.063 0.000 1.989 193 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 193 L C 2.654 179.518 176.870 -0.011 0.000 1.071 193 L CA 1.900 56.713 54.840 -0.044 0.000 0.749 193 L CB -0.898 41.138 42.059 -0.039 0.000 0.890 193 L HN 0.807 nan 8.230 nan 0.000 0.431 194 K N -0.652 119.742 120.400 -0.010 0.000 2.103 194 K HA -0.207 4.112 4.320 -0.000 0.000 0.207 194 K C 1.958 178.560 176.600 0.002 0.000 1.048 194 K CA 1.890 58.179 56.287 0.003 0.000 0.930 194 K CB -0.097 32.400 32.500 -0.006 0.000 0.716 194 K HN 0.527 nan 8.250 nan 0.000 0.444 195 E N 0.066 120.258 120.200 -0.013 0.000 2.072 195 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 195 E C 2.025 178.620 176.600 -0.009 0.000 0.985 195 E CA 0.886 57.279 56.400 -0.011 0.000 0.801 195 E CB -0.067 29.620 29.700 -0.021 0.000 0.750 195 E HN 0.300 nan 8.360 nan 0.000 0.452 196 A N 1.835 124.643 122.820 -0.020 0.000 1.865 196 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 196 A C 1.966 179.554 177.584 0.007 0.000 1.191 196 A CA 1.739 53.773 52.037 -0.005 0.000 0.623 196 A CB -0.578 18.416 19.000 -0.011 0.000 0.826 196 A HN 0.184 nan 8.150 nan 0.000 0.444 197 E N -0.601 119.610 120.200 0.017 0.000 2.097 197 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 197 E C 1.868 178.483 176.600 0.025 0.000 1.000 197 E CA 1.302 57.722 56.400 0.033 0.000 0.804 197 E CB -0.326 29.434 29.700 0.100 0.000 0.740 197 E HN 0.407 nan 8.360 nan 0.000 0.454 198 L N 0.312 121.549 121.223 0.023 0.000 2.017 198 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 198 L C 2.231 179.110 176.870 0.014 0.000 1.073 198 L CA 1.352 56.203 54.840 0.018 0.000 0.745 198 L CB -0.765 41.303 42.059 0.015 0.000 0.894 198 L HN 0.137 nan 8.230 nan 0.000 0.432 199 L N -1.418 119.814 121.223 0.016 0.000 1.989 199 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 199 L C 2.551 179.428 176.870 0.011 0.000 1.071 199 L CA 1.349 56.200 54.840 0.019 0.000 0.749 199 L CB -1.002 41.076 42.059 0.032 0.000 0.890 199 L HN 0.005 nan 8.230 nan 0.000 0.431 200 V N -0.783 119.134 119.914 0.005 0.000 2.278 200 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 200 V C 2.458 178.546 176.094 -0.010 0.000 1.062 200 V CA 1.557 63.851 62.300 -0.010 0.000 1.038 200 V CB -0.558 31.250 31.823 -0.026 0.000 0.646 200 V HN 0.299 nan 8.190 nan 0.000 0.447 201 L N -0.097 121.124 121.223 -0.003 0.000 2.046 201 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 201 L C 2.402 179.272 176.870 0.001 0.000 1.077 201 L CA 2.071 56.911 54.840 0.000 0.000 0.747 201 L CB -1.044 41.021 42.059 0.010 0.000 0.896 201 L HN 0.378 nan 8.230 nan 0.000 0.432 202 K N -0.314 120.088 120.400 0.004 0.000 2.001 202 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 202 K C 2.129 178.730 176.600 0.001 0.000 1.048 202 K CA 1.570 57.859 56.287 0.004 0.000 0.932 202 K CB -0.177 32.328 32.500 0.008 0.000 0.715 202 K HN 0.269 nan 8.250 nan 0.000 0.437 203 I N 1.369 121.939 120.570 -0.000 0.000 2.286 203 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 203 I C 2.291 178.401 176.117 -0.011 0.000 1.115 203 I CA 0.925 62.222 61.300 -0.005 0.000 1.392 203 I CB -0.208 37.788 38.000 -0.006 0.000 1.065 203 I HN 0.215 nan 8.210 nan 0.000 0.418 204 L N 0.741 121.956 121.223 -0.012 0.000 2.046 204 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 204 L C 2.676 179.540 176.870 -0.010 0.000 1.077 204 L CA 1.439 56.270 54.840 -0.015 0.000 0.747 204 L CB -0.518 41.532 42.059 -0.016 0.000 0.896 204 L HN 0.235 nan 8.230 nan 0.000 0.432 205 K N -0.050 120.347 120.400 -0.006 0.000 2.063 205 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 205 K C 2.100 178.698 176.600 -0.004 0.000 1.048 205 K CA 1.616 57.901 56.287 -0.004 0.000 0.928 205 K CB 0.004 32.504 32.500 -0.001 0.000 0.713 205 K HN 0.367 nan 8.250 nan 0.000 0.442 206 Q N -0.009 119.788 119.800 -0.005 0.000 2.020 206 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 206 Q C 2.170 178.166 176.000 -0.007 0.000 0.982 206 Q CA 1.976 57.776 55.803 -0.005 0.000 0.838 206 Q CB -0.093 28.642 28.738 -0.004 0.000 0.899 206 Q HN 0.406 nan 8.270 nan 0.000 0.423 207 V N -2.073 117.836 119.914 -0.010 0.000 3.041 207 V HA 0.035 4.155 4.120 -0.000 0.000 0.260 207 V C 1.092 177.180 176.094 -0.010 0.000 1.105 207 V CA 0.376 62.669 62.300 -0.011 0.000 1.125 207 V CB -0.467 31.346 31.823 -0.017 0.000 0.730 207 V HN 0.163 nan 8.190 nan 0.000 0.479 208 M N 0.935 120.530 119.600 -0.009 0.000 2.245 208 M HA 0.166 4.646 4.480 -0.000 0.000 0.344 208 M C 1.428 177.725 176.300 -0.005 0.000 1.170 208 M CA 0.131 55.427 55.300 -0.007 0.000 1.135 208 M CB 0.750 33.346 32.600 -0.006 0.000 1.574 208 M HN 0.213 nan 8.290 nan 0.000 0.452 209 E N 1.441 121.638 120.200 -0.005 0.000 2.028 209 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 209 E C 0.220 176.819 176.600 -0.003 0.000 0.984 209 E CA 1.073 57.471 56.400 -0.004 0.000 0.800 209 E CB 0.191 29.889 29.700 -0.003 0.000 0.758 209 E HN 0.585 nan 8.360 nan 0.000 0.448 210 E N 1.164 121.363 120.200 -0.002 0.000 2.369 210 E HA 0.075 4.425 4.350 -0.000 0.000 0.255 210 E C 0.231 176.830 176.600 -0.001 0.000 1.172 210 E CA -0.184 56.215 56.400 -0.002 0.000 0.932 210 E CB 0.694 30.393 29.700 -0.001 0.000 1.040 210 E HN -0.060 nan 8.360 nan 0.000 0.454 211 K N 1.917 122.317 120.400 -0.001 0.000 2.349 211 K HA 0.115 4.435 4.320 -0.000 0.000 0.288 211 K C -0.059 176.541 176.600 0.000 0.000 1.058 211 K CA -0.288 55.998 56.287 -0.000 0.000 0.953 211 K CB 0.287 32.787 32.500 0.000 0.000 0.997 211 K HN 0.381 nan 8.250 nan 0.000 0.477 212 L N 5.523 126.746 121.223 0.000 0.000 2.477 212 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 212 L C -0.542 176.330 176.870 0.003 0.000 1.157 212 L CA 0.409 55.250 54.840 0.001 0.000 0.889 212 L CB 0.212 42.271 42.059 0.000 0.000 1.158 212 L HN 0.796 nan 8.230 nan 0.000 0.473 213 D N 2.575 122.978 120.400 0.004 0.000 2.732 213 D HA 0.152 4.792 4.640 -0.000 0.000 0.292 213 D C 0.282 176.587 176.300 0.008 0.000 1.135 213 D CA -0.445 53.558 54.000 0.006 0.000 1.071 213 D CB 0.454 41.256 40.800 0.005 0.000 1.457 213 D HN 0.528 nan 8.370 nan 0.000 0.547 214 E N -0.066 120.140 120.200 0.010 0.000 2.478 214 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 214 E C -0.085 176.523 176.600 0.013 0.000 1.046 214 E CA 0.765 57.173 56.400 0.014 0.000 0.870 214 E CB -0.547 29.162 29.700 0.016 0.000 0.818 214 E HN 0.420 nan 8.360 nan 0.000 0.527 215 N N 1.086 119.791 118.700 0.009 0.000 2.254 215 N HA -0.028 4.712 4.740 -0.000 0.000 0.190 215 N C 0.356 175.870 175.510 0.007 0.000 1.107 215 N CA 0.556 53.611 53.050 0.008 0.000 0.869 215 N CB 0.345 38.836 38.487 0.007 0.000 0.983 215 N HN 0.287 nan 8.380 nan 0.000 0.487 216 N N -0.244 118.460 118.700 0.005 0.000 2.194 216 N HA 0.323 5.063 4.740 -0.000 0.000 0.231 216 N C -0.714 174.796 175.510 0.001 0.000 1.247 216 N CA -0.350 52.702 53.050 0.003 0.000 0.884 216 N CB 0.500 38.988 38.487 0.002 0.000 1.146 216 N HN -0.028 nan 8.380 nan 0.000 0.516 217 A N -0.224 122.598 122.820 0.002 0.000 2.572 217 A HA 0.746 5.066 4.320 -0.000 0.000 0.295 217 A C -1.634 175.948 177.584 -0.003 0.000 1.072 217 A CA -0.601 51.434 52.037 -0.003 0.000 0.691 217 A CB 1.872 20.870 19.000 -0.004 0.000 1.291 217 A HN 0.167 nan 8.150 nan 0.000 0.404 218 Q N 0.930 120.721 119.800 -0.014 0.000 2.315 218 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 218 Q C -2.013 173.945 176.000 -0.070 0.000 1.053 218 Q CA -0.485 55.304 55.803 -0.023 0.000 0.817 218 Q CB 1.870 30.601 28.738 -0.011 0.000 1.326 218 Q HN 0.773 nan 8.270 nan 0.000 0.423 219 L N 1.697 122.845 121.223 -0.124 0.000 2.313 219 L HA 0.787 5.127 4.340 -0.000 0.000 0.268 219 L C -0.546 175.981 176.870 -0.572 0.000 1.010 219 L CA -0.556 54.095 54.840 -0.316 0.000 0.814 219 L CB 2.177 44.033 42.059 -0.338 0.000 1.304 219 L HN 0.918 nan 8.230 nan 0.000 0.441 220 S N -0.007 115.225 115.700 -0.780 0.000 2.615 220 S HA 0.716 5.186 4.470 -0.000 0.000 0.268 220 S C -0.994 173.229 174.600 -0.629 0.000 1.146 220 S CA -0.867 56.854 58.200 -0.798 0.000 0.818 220 S CB 1.563 64.504 63.200 -0.432 0.000 1.111 220 S HN 0.965 nan 8.310 nan 0.000 0.465 221 C N -0.030 119.037 119.300 -0.389 0.000 3.318 221 C HA 0.940 5.400 4.460 -0.000 0.000 0.322 221 C C -1.456 173.537 174.990 0.006 0.000 1.398 221 C CA -0.693 58.265 59.018 -0.100 0.000 1.339 221 C CB 0.204 27.966 27.740 0.037 0.000 1.668 221 C HN 1.625 nan 8.230 nan 0.000 0.462 222 I N 1.862 122.516 120.570 0.139 0.000 2.534 222 I HA 0.770 4.940 4.170 -0.000 0.000 0.288 222 I C -0.204 176.072 176.117 0.265 0.000 1.077 222 I CA 0.012 61.465 61.300 0.256 0.000 1.051 222 I CB 2.100 40.336 38.000 0.392 0.000 1.234 222 I HN 1.216 nan 8.210 nan 0.000 0.425 223 T N 2.348 117.049 114.554 0.244 0.000 2.916 223 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 223 T C 0.667 175.483 174.700 0.192 0.000 1.055 223 T CA -0.681 61.580 62.100 0.268 0.000 1.009 223 T CB 1.885 70.823 68.868 0.117 0.000 1.118 223 T HN 0.824 nan 8.240 nan 0.000 0.497 224 K N 0.339 120.772 120.400 0.056 0.000 2.063 224 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 224 K C 2.124 178.716 176.600 -0.013 0.000 1.048 224 K CA 1.648 57.812 56.287 -0.204 0.000 0.928 224 K CB -0.111 32.107 32.500 -0.471 0.000 0.713 224 K HN 0.769 nan 8.250 nan 0.000 0.442 225 Q N -0.144 119.670 119.800 0.023 0.000 2.049 225 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 225 Q C 0.711 176.739 176.000 0.047 0.000 0.971 225 Q CA 1.679 57.501 55.803 0.032 0.000 0.833 225 Q CB 0.305 29.059 28.738 0.027 0.000 0.896 225 Q HN 0.354 nan 8.270 nan 0.000 0.434 226 D N -0.957 119.478 120.400 0.059 0.000 2.398 226 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 226 D C 0.736 177.092 176.300 0.094 0.000 1.094 226 D CA 0.786 54.823 54.000 0.061 0.000 0.839 226 D CB 1.038 41.860 40.800 0.038 0.000 0.963 226 D HN 0.423 nan 8.370 nan 0.000 0.506 227 G N 1.797 110.676 108.800 0.131 0.000 2.598 227 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 227 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 227 G C -0.456 174.576 174.900 0.219 0.000 1.302 227 G CA -0.476 44.742 45.100 0.195 0.000 0.903 227 G HN 0.252 nan 8.290 nan 0.000 0.575 228 F N 2.310 122.322 119.950 0.104 0.000 2.445 228 F HA 0.650 5.177 4.527 -0.000 0.000 0.359 228 F C 0.341 176.191 175.800 0.085 0.000 1.101 228 F CA -0.286 57.766 58.000 0.087 0.000 1.177 228 F CB 0.717 39.752 39.000 0.058 0.000 1.110 228 F HN 0.294 nan 8.300 nan 0.000 0.522 229 K N 8.040 128.129 120.400 -0.519 0.000 2.443 229 K HA 0.411 4.731 4.320 -0.000 0.000 0.252 229 K C -0.867 175.454 176.600 -0.466 0.000 0.933 229 K CA -0.534 55.553 56.287 -0.333 0.000 0.792 229 K CB 2.395 34.854 32.500 -0.068 0.000 1.185 229 K HN 0.648 nan 8.250 nan 0.000 0.425 230 I N 3.889 124.274 120.570 -0.309 0.000 2.325 230 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 230 I C -0.135 176.023 176.117 0.068 0.000 1.019 230 I CA -0.806 60.387 61.300 -0.179 0.000 1.302 230 I CB 0.330 38.294 38.000 -0.061 0.000 1.401 230 I HN 0.286 nan 8.210 nan 0.000 0.485 231 Y N 5.317 125.536 120.300 -0.134 0.000 2.569 231 Y HA -0.012 4.538 4.550 -0.000 0.000 0.332 231 Y C 0.866 176.733 175.900 -0.055 0.000 1.120 231 Y CA -1.354 56.695 58.100 -0.085 0.000 1.416 231 Y CB -0.431 37.986 38.460 -0.071 0.000 1.210 231 Y HN 0.539 nan 8.280 nan 0.000 0.528 232 D N 1.623 122.074 120.400 0.084 0.000 2.362 232 D HA -0.019 4.621 4.640 -0.000 0.000 0.242 232 D C 0.508 176.834 176.300 0.043 0.000 1.132 232 D CA -0.273 53.752 54.000 0.043 0.000 0.907 232 D CB 0.624 41.432 40.800 0.012 0.000 1.195 232 D HN 0.596 nan 8.370 nan 0.000 0.429 233 N N 0.390 119.109 118.700 0.032 0.000 2.133 233 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 233 N C 1.072 176.593 175.510 0.019 0.000 1.012 233 N CA 1.483 54.549 53.050 0.027 0.000 0.871 233 N CB -0.036 38.462 38.487 0.018 0.000 1.011 233 N HN 0.482 nan 8.380 nan 0.000 0.435 234 E N 0.992 121.196 120.200 0.006 0.000 2.077 234 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 234 E C 1.776 178.368 176.600 -0.013 0.000 0.989 234 E CA 0.953 57.350 56.400 -0.005 0.000 0.800 234 E CB -0.057 29.635 29.700 -0.014 0.000 0.746 234 E HN 0.290 nan 8.360 nan 0.000 0.452 235 K N -0.122 120.262 120.400 -0.026 0.000 2.097 235 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 235 K C 1.801 178.396 176.600 -0.007 0.000 1.049 235 K CA 1.630 57.881 56.287 -0.061 0.000 0.933 235 K CB -0.047 32.356 32.500 -0.162 0.000 0.717 235 K HN 0.097 nan 8.250 nan 0.000 0.442 236 T N 0.590 115.174 114.554 0.050 0.000 2.812 236 T HA -0.035 4.315 4.350 -0.000 0.000 0.264 236 T C 1.842 176.565 174.700 0.039 0.000 1.042 236 T CA 1.036 63.184 62.100 0.080 0.000 1.140 236 T CB -0.225 68.700 68.868 0.096 0.000 0.870 236 T HN 0.378 nan 8.240 nan 0.000 0.445 237 A N 1.956 124.790 122.820 0.023 0.000 1.892 237 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 237 A C 2.179 179.768 177.584 0.008 0.000 1.188 237 A CA 1.932 53.976 52.037 0.013 0.000 0.631 237 A CB -0.682 18.322 19.000 0.007 0.000 0.822 237 A HN 0.589 nan 8.150 nan 0.000 0.447 238 E N -0.360 119.841 120.200 0.001 0.000 2.085 238 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 238 E C 1.949 178.550 176.600 0.001 0.000 0.994 238 E CA 1.274 57.671 56.400 -0.005 0.000 0.801 238 E CB -0.311 29.378 29.700 -0.017 0.000 0.743 238 E HN 0.649 nan 8.360 nan 0.000 0.453 239 L N 0.569 121.799 121.223 0.012 0.000 2.141 239 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 239 L C 2.387 179.269 176.870 0.020 0.000 1.094 239 L CA 0.681 55.534 54.840 0.022 0.000 0.763 239 L CB -0.224 41.865 42.059 0.051 0.000 0.908 239 L HN 0.173 nan 8.230 nan 0.000 0.437 240 I N -0.022 120.559 120.570 0.019 0.000 2.202 240 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 240 I C 2.699 178.821 176.117 0.008 0.000 1.091 240 I CA 1.287 62.595 61.300 0.014 0.000 1.368 240 I CB -0.268 37.740 38.000 0.013 0.000 1.058 240 I HN 0.250 nan 8.210 nan 0.000 0.410 241 K N 1.438 121.841 120.400 0.006 0.000 2.020 241 K HA -0.295 4.025 4.320 -0.000 0.000 0.212 241 K C 2.043 178.644 176.600 0.002 0.000 1.050 241 K CA 2.113 58.401 56.287 0.002 0.000 0.929 241 K CB -0.226 32.275 32.500 0.000 0.000 0.714 241 K HN 0.228 nan 8.250 nan 0.000 0.443 242 E N 0.332 120.533 120.200 0.002 0.000 2.331 242 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 242 E C 1.922 178.524 176.600 0.003 0.000 1.008 242 E CA 0.568 56.969 56.400 0.001 0.000 0.843 242 E CB 0.054 29.755 29.700 0.001 0.000 0.761 242 E HN 0.405 nan 8.360 nan 0.000 0.507 243 L N 0.176 121.403 121.223 0.006 0.000 2.084 243 L HA -0.089 4.251 4.340 -0.000 0.000 0.202 243 L C 2.492 179.364 176.870 0.004 0.000 1.074 243 L CA 1.162 56.006 54.840 0.006 0.000 0.757 243 L CB -0.271 41.793 42.059 0.008 0.000 0.918 243 L HN 0.058 nan 8.230 nan 0.000 0.444 244 K N 0.558 120.960 120.400 0.003 0.000 2.089 244 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 244 K C 1.746 178.346 176.600 0.001 0.000 1.048 244 K CA 2.031 58.319 56.287 0.002 0.000 0.926 244 K CB -0.010 32.490 32.500 0.001 0.000 0.714 244 K HN 0.388 nan 8.250 nan 0.000 0.448 245 E N -0.081 120.119 120.200 0.000 0.000 2.046 245 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 245 E C 2.050 178.649 176.600 -0.001 0.000 0.982 245 E CA 1.000 57.400 56.400 -0.001 0.000 0.800 245 E CB -0.016 29.683 29.700 -0.002 0.000 0.756 245 E HN 0.247 nan 8.360 nan 0.000 0.449 246 K N 0.832 121.232 120.400 0.000 0.000 2.147 246 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 246 K C 1.977 178.578 176.600 0.000 0.000 1.049 246 K CA 1.040 57.327 56.287 0.000 0.000 0.936 246 K CB 0.046 32.547 32.500 0.001 0.000 0.722 246 K HN 0.172 nan 8.250 nan 0.000 0.446 247 E N 0.138 120.339 120.200 0.001 0.000 2.112 247 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 247 E C 0.619 177.219 176.600 -0.000 0.000 0.979 247 E CA 0.349 56.749 56.400 0.001 0.000 0.814 247 E CB 0.109 29.810 29.700 0.002 0.000 0.762 247 E HN 0.150 nan 8.360 nan 0.000 0.460 248 A N 0.600 123.420 122.820 -0.001 0.000 3.051 248 A HA 0.390 4.710 4.320 -0.000 0.000 0.257 248 A C 0.697 178.280 177.584 -0.002 0.000 1.785 248 A CA 0.641 52.677 52.037 -0.001 0.000 1.420 248 A CB -0.491 18.508 19.000 -0.001 0.000 1.063 248 A HN 0.263 nan 8.150 nan 0.000 0.630 249 A N -0.221 122.597 122.820 -0.002 0.000 1.690 249 A HA 0.621 4.941 4.320 -0.000 0.000 0.213 249 A C 0.466 178.048 177.584 -0.004 0.000 1.785 249 A CA 0.362 52.397 52.037 -0.003 0.000 1.230 249 A CB 0.717 19.715 19.000 -0.004 0.000 1.175 249 A HN 0.425 nan 8.150 nan 0.000 0.468 250 E N 0.000 120.198 120.200 -0.004 0.000 2.725 250 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 250 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 250 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440