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 2f16_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 -0.017 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 0.335 120.824 120.500 -0.018 0.000 2.548 10 R HA 0.621 4.961 4.340 0.000 0.000 0.280 10 R C 0.426 176.728 176.300 0.004 0.000 1.061 10 R CA -0.138 55.952 56.100 -0.016 0.000 0.915 10 R CB 1.505 31.769 30.300 -0.061 0.000 1.210 10 R HN 0.447 nan 8.270 nan 0.000 0.442 11 G N 1.258 110.071 108.800 0.021 0.000 2.711 11 G HA2 -0.216 3.744 3.960 0.000 0.000 0.367 11 G HA3 -0.216 3.744 3.960 0.000 0.000 0.367 11 G C 0.473 175.402 174.900 0.048 0.000 1.276 11 G CA 0.763 45.880 45.100 0.028 0.000 1.193 11 G HN 1.017 nan 8.290 nan 0.000 0.704 12 E N -2.017 118.164 120.200 -0.032 0.000 4.809 12 E HA -0.414 3.936 4.350 0.000 0.000 0.177 12 E C 0.769 177.353 176.600 -0.027 0.000 0.994 12 E CA 2.612 58.997 56.400 -0.024 0.000 1.398 12 E CB -0.621 29.066 29.700 -0.022 0.000 1.720 12 E HN 1.926 nan 8.360 nan 0.000 0.335 13 S N -2.210 113.524 115.700 0.057 0.000 2.920 13 S HA 0.159 4.629 4.470 0.000 0.000 0.451 13 S C -0.214 174.294 174.600 -0.152 0.000 0.625 13 S CA 0.039 58.211 58.200 -0.047 0.000 1.404 13 S CB -0.376 62.709 63.200 -0.192 0.000 1.597 13 S HN 0.390 nan 8.310 nan 0.000 0.428 14 D N -0.258 120.088 120.400 -0.091 0.000 5.086 14 D HA 0.144 4.784 4.640 0.000 0.000 0.132 14 D C -1.073 175.168 176.300 -0.099 0.000 0.621 14 D CA 1.023 54.990 54.000 -0.055 0.000 0.946 14 D CB -1.160 39.643 40.800 0.004 0.000 0.712 14 D HN 0.916 nan 8.370 nan 0.000 0.595 15 F N 0.338 120.308 119.950 0.034 0.000 2.596 15 F HA 0.511 5.038 4.527 0.000 0.000 0.311 15 F C 0.213 175.864 175.800 -0.247 0.000 1.116 15 F CA -0.600 57.315 58.000 -0.141 0.000 0.957 15 F CB 1.943 40.893 39.000 -0.083 0.000 1.250 15 F HN 0.265 nan 8.300 nan 0.000 0.444 16 S N 1.814 117.261 115.700 -0.422 0.000 2.645 16 S HA 0.420 4.890 4.470 0.000 0.000 0.266 16 S C -2.239 172.313 174.600 -0.080 0.000 1.258 16 S CA -1.081 56.811 58.200 -0.513 0.000 0.990 16 S CB 1.256 63.987 63.200 -0.782 0.000 0.967 16 S HN 0.398 nan 8.310 nan 0.000 0.556 17 P HA 0.048 nan 4.420 nan 0.000 0.236 17 P C 0.513 177.796 177.300 -0.028 0.000 1.172 17 P CA 0.489 63.600 63.100 0.018 0.000 0.759 17 P CB -0.460 31.273 31.700 0.055 0.000 0.843 18 S N -0.865 114.630 115.700 -0.342 0.000 2.723 18 S HA -0.056 4.414 4.470 0.000 0.000 0.255 18 S C 2.059 176.543 174.600 -0.193 0.000 0.981 18 S CA 0.758 58.841 58.200 -0.195 0.000 0.986 18 S CB -1.747 61.370 63.200 -0.139 0.000 0.770 18 S HN 0.380 nan 8.310 nan 0.000 0.546 19 G N 2.452 111.187 108.800 -0.108 0.000 2.524 19 G HA2 -0.507 3.453 3.960 0.000 0.000 0.252 19 G HA3 -0.507 3.453 3.960 0.000 0.000 0.252 19 G C 0.274 175.171 174.900 -0.006 0.000 0.990 19 G CA 0.993 45.992 45.100 -0.169 0.000 0.653 19 G HN 0.981 nan 8.290 nan 0.000 0.576 20 N N 0.279 118.983 118.700 0.007 0.000 2.028 20 N HA 0.031 4.771 4.740 0.000 0.000 0.268 20 N C 0.530 176.042 175.510 0.003 0.000 1.217 20 N CA 0.986 54.039 53.050 0.005 0.000 0.849 20 N CB -0.228 38.261 38.487 0.003 0.000 1.050 20 N HN 1.434 nan 8.380 nan 0.000 0.479 21 L N -1.581 119.571 121.223 -0.118 0.000 3.133 21 L HA -0.287 4.053 4.340 0.000 0.000 0.532 21 L C 0.784 177.486 176.870 -0.280 0.000 1.002 21 L CA 0.207 54.892 54.840 -0.260 0.000 1.276 21 L CB -0.920 41.034 42.059 -0.176 0.000 1.195 21 L HN 0.591 nan 8.230 nan 0.000 0.594 22 F N 0.621 120.414 119.950 -0.262 0.000 2.045 22 F HA -0.323 4.204 4.527 -0.000 0.000 0.297 22 F C 2.397 177.721 175.800 -0.794 0.000 1.114 22 F CA 2.051 59.692 58.000 -0.598 0.000 1.207 22 F CB -0.273 38.441 39.000 -0.477 0.000 0.964 22 F HN 0.637 nan 8.300 nan 0.000 0.486 23 Q N 0.213 119.897 119.800 -0.192 0.000 2.181 23 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 23 Q C 2.501 178.394 176.000 -0.179 0.000 0.980 23 Q CA 1.384 57.093 55.803 -0.155 0.000 0.862 23 Q CB -0.844 27.836 28.738 -0.097 0.000 0.905 23 Q HN 0.357 nan 8.270 nan 0.000 0.429 24 V N 1.213 121.037 119.914 -0.149 0.000 2.379 24 V HA -0.181 3.939 4.120 0.000 0.000 0.245 24 V C 2.209 178.271 176.094 -0.052 0.000 1.044 24 V CA 1.475 63.719 62.300 -0.093 0.000 1.036 24 V CB -0.347 31.470 31.823 -0.011 0.000 0.664 24 V HN 0.253 nan 8.190 nan 0.000 0.453 25 E N -0.270 119.873 120.200 -0.096 0.000 2.047 25 E HA -0.175 4.175 4.350 0.000 0.000 0.191 25 E C 2.214 178.887 176.600 0.122 0.000 0.987 25 E CA 1.350 57.740 56.400 -0.017 0.000 0.799 25 E CB -0.439 29.225 29.700 -0.060 0.000 0.752 25 E HN 0.662 nan 8.360 nan 0.000 0.449 26 Y N 1.131 121.463 120.300 0.055 0.000 2.274 26 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 26 Y C 2.703 178.609 175.900 0.010 0.000 1.145 26 Y CA 0.608 58.730 58.100 0.038 0.000 1.203 26 Y CB -1.131 37.351 38.460 0.037 0.000 0.984 26 Y HN -0.013 nan 8.280 nan 0.000 0.533 27 S N -0.153 115.626 115.700 0.132 0.000 2.368 27 S HA -0.127 4.343 4.470 0.000 0.000 0.225 27 S C 2.006 176.648 174.600 0.070 0.000 1.030 27 S CA 0.851 59.086 58.200 0.059 0.000 0.999 27 S CB -0.353 62.837 63.200 -0.017 0.000 0.844 27 S HN 0.234 nan 8.310 nan 0.000 0.459 28 L N 2.066 123.335 121.223 0.076 0.000 2.131 28 L HA 0.028 4.368 4.340 0.000 0.000 0.210 28 L C 2.574 179.491 176.870 0.078 0.000 1.092 28 L CA 1.545 56.432 54.840 0.078 0.000 0.759 28 L CB -0.928 41.178 42.059 0.078 0.000 0.903 28 L HN 0.289 nan 8.230 nan 0.000 0.435 29 E N -0.634 119.623 120.200 0.094 0.000 2.106 29 E HA -0.077 4.273 4.350 0.000 0.000 0.192 29 E C 2.303 178.934 176.600 0.052 0.000 0.984 29 E CA 1.168 57.613 56.400 0.075 0.000 0.806 29 E CB -0.197 29.557 29.700 0.090 0.000 0.750 29 E HN 0.445 nan 8.360 nan 0.000 0.458 30 A N 0.974 123.827 122.820 0.054 0.000 1.969 30 A HA -0.093 4.227 4.320 0.000 0.000 0.218 30 A C 2.267 179.872 177.584 0.035 0.000 1.169 30 A CA 0.777 52.837 52.037 0.037 0.000 0.635 30 A CB -0.514 18.509 19.000 0.038 0.000 0.810 30 A HN 0.160 nan 8.150 nan 0.000 0.445 31 I N -0.552 120.045 120.570 0.044 0.000 2.394 31 I HA -0.225 3.945 4.170 0.000 0.000 0.251 31 I C 2.229 178.363 176.117 0.028 0.000 1.136 31 I CA 1.202 62.527 61.300 0.042 0.000 1.425 31 I CB -0.179 37.858 38.000 0.061 0.000 1.079 31 I HN 0.265 nan 8.210 nan 0.000 0.425 32 K N 0.736 121.153 120.400 0.028 0.000 2.209 32 K HA -0.093 4.227 4.320 0.000 0.000 0.204 32 K C 1.833 178.438 176.600 0.009 0.000 1.048 32 K CA 1.110 57.407 56.287 0.016 0.000 0.940 32 K CB -0.093 32.419 32.500 0.020 0.000 0.729 32 K HN 0.352 nan 8.250 nan 0.000 0.451 33 L N 0.396 121.626 121.223 0.012 0.000 2.554 33 L HA 0.041 4.381 4.340 0.000 0.000 0.226 33 L C 1.353 178.226 176.870 0.005 0.000 1.137 33 L CA -0.308 54.536 54.840 0.007 0.000 0.863 33 L CB -0.442 41.622 42.059 0.008 0.000 0.985 33 L HN 0.107 nan 8.230 nan 0.000 0.451 34 G N -0.487 108.317 108.800 0.006 0.000 2.599 34 G HA2 0.243 4.203 3.960 0.000 0.000 0.264 34 G HA3 0.243 4.203 3.960 0.000 0.000 0.264 34 G C -0.119 174.779 174.900 -0.003 0.000 1.200 34 G CA -0.365 44.737 45.100 0.004 0.000 0.896 34 G HN 0.057 nan 8.290 nan 0.000 0.536 35 S N -0.527 115.171 115.700 -0.003 0.000 2.572 35 S HA 0.267 4.737 4.470 0.000 0.000 0.279 35 S C 0.808 175.400 174.600 -0.014 0.000 1.341 35 S CA -0.244 57.952 58.200 -0.007 0.000 1.043 35 S CB 0.777 63.974 63.200 -0.005 0.000 0.887 35 S HN 0.641 nan 8.310 nan 0.000 0.516 36 T N 2.787 117.330 114.554 -0.018 0.000 2.926 36 T HA 0.497 4.847 4.350 0.000 0.000 0.307 36 T C 0.108 174.790 174.700 -0.030 0.000 1.059 36 T CA -0.248 61.835 62.100 -0.029 0.000 1.122 36 T CB 0.623 69.473 68.868 -0.030 0.000 0.972 36 T HN 0.756 nan 8.240 nan 0.000 0.545 37 A N 2.531 125.325 122.820 -0.044 0.000 2.455 37 A HA 0.786 5.106 4.320 0.000 0.000 0.300 37 A C -1.074 176.472 177.584 -0.062 0.000 1.040 37 A CA -0.755 51.257 52.037 -0.042 0.000 0.697 37 A CB 1.122 20.103 19.000 -0.033 0.000 1.265 37 A HN 0.780 nan 8.150 nan 0.000 0.407 38 I N 1.153 121.692 120.570 -0.051 0.000 2.582 38 I HA 0.645 4.815 4.170 0.000 0.000 0.292 38 I C 0.360 176.451 176.117 -0.043 0.000 1.066 38 I CA -0.651 60.613 61.300 -0.060 0.000 1.053 38 I CB 2.753 40.727 38.000 -0.045 0.000 1.241 38 I HN 0.782 nan 8.210 nan 0.000 0.421 39 G N 6.457 115.226 108.800 -0.051 0.000 2.590 39 G HA2 0.799 4.759 3.960 0.000 0.000 0.310 39 G HA3 0.799 4.759 3.960 0.000 0.000 0.310 39 G C -1.094 173.802 174.900 -0.007 0.000 1.347 39 G CA -0.391 44.697 45.100 -0.019 0.000 0.963 39 G HN 0.445 nan 8.290 nan 0.000 0.494 40 I N 1.624 122.213 120.570 0.032 0.000 2.447 40 I HA 0.526 4.696 4.170 0.000 0.000 0.287 40 I C 0.097 176.279 176.117 0.109 0.000 1.023 40 I CA -0.988 60.365 61.300 0.089 0.000 1.083 40 I CB 2.208 40.283 38.000 0.125 0.000 1.245 40 I HN 0.561 nan 8.210 nan 0.000 0.434 41 A N 4.684 127.594 122.820 0.151 0.000 2.271 41 A HA 0.789 5.109 4.320 0.000 0.000 0.317 41 A C 0.046 177.785 177.584 0.258 0.000 1.245 41 A CA -0.375 51.755 52.037 0.155 0.000 0.857 41 A CB 0.862 19.931 19.000 0.116 0.000 1.175 41 A HN 0.772 nan 8.150 nan 0.000 0.512 42 T N -0.653 113.961 114.554 0.101 0.000 2.883 42 T HA 0.474 4.824 4.350 0.000 0.000 0.284 42 T C 0.447 175.143 174.700 -0.007 0.000 1.041 42 T CA -0.705 61.438 62.100 0.072 0.000 1.007 42 T CB 1.230 70.089 68.868 -0.015 0.000 1.220 42 T HN 0.432 nan 8.240 nan 0.000 0.552 43 K N -0.153 120.265 120.400 0.029 0.000 2.487 43 K HA 0.134 4.454 4.320 0.000 0.000 0.192 43 K C 1.118 177.723 176.600 0.008 0.000 1.027 43 K CA 0.523 56.873 56.287 0.105 0.000 1.054 43 K CB 0.116 32.684 32.500 0.113 0.000 0.824 43 K HN 0.617 nan 8.250 nan 0.000 0.510 44 E N -0.082 119.998 120.200 -0.200 0.000 2.526 44 E HA 0.131 4.481 4.350 0.000 0.000 0.208 44 E C 0.162 176.418 176.600 -0.572 0.000 0.997 44 E CA -0.354 55.907 56.400 -0.231 0.000 0.961 44 E CB 1.113 30.746 29.700 -0.112 0.000 1.030 44 E HN 0.336 nan 8.360 nan 0.000 0.483 45 G N -0.208 107.886 108.800 -1.177 0.000 2.334 45 G HA2 -0.027 3.933 3.960 0.000 0.000 0.315 45 G HA3 -0.027 3.933 3.960 0.000 0.000 0.315 45 G C -1.459 173.154 174.900 -0.479 0.000 1.284 45 G CA -0.863 43.492 45.100 -1.242 0.000 0.985 45 G HN -0.011 nan 8.290 nan 0.000 0.504 46 V N -0.353 119.478 119.914 -0.138 0.000 2.656 46 V HA 0.723 4.843 4.120 0.000 0.000 0.307 46 V C 0.133 176.239 176.094 0.021 0.000 1.051 46 V CA -0.790 61.520 62.300 0.017 0.000 0.893 46 V CB 1.652 33.555 31.823 0.135 0.000 0.999 46 V HN 0.908 nan 8.190 nan 0.000 0.426 47 V N 5.277 125.197 119.914 0.011 0.000 2.513 47 V HA 0.582 4.702 4.120 0.000 0.000 0.299 47 V C -0.725 175.357 176.094 -0.020 0.000 1.035 47 V CA -0.615 61.668 62.300 -0.029 0.000 0.889 47 V CB 1.747 33.554 31.823 -0.027 0.000 0.988 47 V HN 0.592 nan 8.190 nan 0.000 0.440 48 L N 3.651 124.838 121.223 -0.059 0.000 2.406 48 L HA 0.872 5.212 4.340 0.000 0.000 0.272 48 L C 0.246 177.069 176.870 -0.078 0.000 0.980 48 L CA 0.239 55.064 54.840 -0.025 0.000 0.831 48 L CB 1.746 43.840 42.059 0.058 0.000 1.253 48 L HN 0.801 nan 8.230 nan 0.000 0.406 49 G N 2.508 111.275 108.800 -0.055 0.000 2.524 49 G HA2 0.734 4.694 3.960 0.000 0.000 0.310 49 G HA3 0.734 4.694 3.960 0.000 0.000 0.310 49 G C -1.463 173.416 174.900 -0.035 0.000 1.279 49 G CA -0.505 44.559 45.100 -0.060 0.000 0.974 49 G HN 0.649 nan 8.290 nan 0.000 0.484 50 V N -1.396 118.501 119.914 -0.028 0.000 3.159 50 V HA 0.768 4.888 4.120 0.000 0.000 0.308 50 V C -0.606 175.480 176.094 -0.014 0.000 1.190 50 V CA -1.235 61.054 62.300 -0.018 0.000 1.037 50 V CB 2.014 33.832 31.823 -0.009 0.000 1.060 50 V HN 0.843 nan 8.190 nan 0.000 0.437 51 E N 1.304 121.497 120.200 -0.011 0.000 2.081 51 E HA 0.332 4.682 4.350 0.000 0.000 0.281 51 E C 0.343 176.941 176.600 -0.004 0.000 0.986 51 E CA -0.582 55.814 56.400 -0.008 0.000 0.796 51 E CB 1.630 31.325 29.700 -0.009 0.000 1.085 51 E HN 0.713 nan 8.360 nan 0.000 0.398 52 K N 2.793 123.192 120.400 -0.001 0.000 2.001 52 K HA -0.156 4.164 4.320 0.000 0.000 0.214 52 K C 0.488 177.089 176.600 0.002 0.000 1.050 52 K CA 1.511 57.799 56.287 0.002 0.000 0.934 52 K CB -0.111 32.392 32.500 0.004 0.000 0.718 52 K HN 0.666 nan 8.250 nan 0.000 0.443 53 R N -0.706 119.794 120.500 0.001 0.000 3.201 53 R HA -0.184 4.156 4.340 0.000 0.000 0.254 53 R C -1.185 175.116 176.300 0.002 0.000 0.978 53 R CA 0.137 56.237 56.100 0.001 0.000 0.661 53 R CB -1.851 28.448 30.300 -0.000 0.000 1.170 53 R HN 0.320 nan 8.270 nan 0.000 0.430 54 A N 0.773 123.595 122.820 0.003 0.000 2.483 54 A HA 0.190 4.510 4.320 0.000 0.000 0.238 54 A C 1.542 179.127 177.584 0.002 0.000 1.070 54 A CA 0.504 52.543 52.037 0.003 0.000 0.770 54 A CB 0.413 19.416 19.000 0.004 0.000 1.008 54 A HN 0.666 nan 8.150 nan 0.000 0.497 55 T N -1.431 113.124 114.554 0.002 0.000 3.107 55 T HA 0.346 4.696 4.350 0.000 0.000 0.249 55 T C 0.500 175.201 174.700 0.002 0.000 1.096 55 T CA 0.610 62.711 62.100 0.002 0.000 1.012 55 T CB -0.293 68.576 68.868 0.002 0.000 0.977 55 T HN 1.291 nan 8.240 nan 0.000 0.527 56 S N 0.946 116.647 115.700 0.002 0.000 2.543 56 S HA 0.454 4.924 4.470 0.000 0.000 0.274 56 S C -2.502 172.099 174.600 0.002 0.000 1.149 56 S CA -1.053 57.149 58.200 0.002 0.000 0.866 56 S CB 1.957 65.159 63.200 0.002 0.000 1.111 56 S HN -0.070 nan 8.310 nan 0.000 0.457 57 P HA 0.016 nan 4.420 nan 0.000 0.225 57 P C 1.321 178.623 177.300 0.003 0.000 1.148 57 P CA 0.698 63.800 63.100 0.003 0.000 0.779 57 P CB 0.040 31.741 31.700 0.002 0.000 0.780 58 L N -1.048 120.177 121.223 0.003 0.000 2.395 58 L HA 0.062 4.402 4.340 0.000 0.000 0.218 58 L C 1.518 178.391 176.870 0.004 0.000 1.130 58 L CA -0.061 54.781 54.840 0.003 0.000 0.826 58 L CB -0.299 41.762 42.059 0.003 0.000 0.941 58 L HN 0.045 nan 8.230 nan 0.000 0.451 59 L N 2.125 123.350 121.223 0.004 0.000 2.418 59 L HA 0.069 4.409 4.340 0.000 0.000 0.274 59 L C 0.124 176.997 176.870 0.005 0.000 1.135 59 L CA 0.432 55.275 54.840 0.005 0.000 0.870 59 L CB 0.472 42.533 42.059 0.004 0.000 1.154 59 L HN 0.231 nan 8.230 nan 0.000 0.462 60 E N 3.467 123.670 120.200 0.006 0.000 1.881 60 E HA -0.050 4.300 4.350 0.000 0.000 0.264 60 E C 1.445 178.049 176.600 0.008 0.000 1.243 60 E CA 0.284 56.688 56.400 0.007 0.000 0.965 60 E CB 0.434 30.139 29.700 0.007 0.000 1.055 60 E HN 0.777 nan 8.360 nan 0.000 0.412 61 S N 3.112 118.816 115.700 0.008 0.000 2.428 61 S HA -0.247 4.223 4.470 0.000 0.000 0.240 61 S C 1.353 175.959 174.600 0.010 0.000 1.036 61 S CA 1.779 59.984 58.200 0.008 0.000 1.009 61 S CB -0.158 63.047 63.200 0.008 0.000 0.803 61 S HN 0.590 nan 8.310 nan 0.000 0.486 62 D N 1.808 122.215 120.400 0.011 0.000 2.363 62 D HA 0.002 4.642 4.640 0.000 0.000 0.226 62 D C 1.559 177.868 176.300 0.015 0.000 1.020 62 D CA 0.815 54.824 54.000 0.014 0.000 0.892 62 D CB -0.656 40.153 40.800 0.015 0.000 0.900 62 D HN 0.650 nan 8.370 nan 0.000 0.531 63 S N -0.285 115.422 115.700 0.013 0.000 2.634 63 S HA 0.149 4.619 4.470 0.000 0.000 0.221 63 S C 0.561 175.168 174.600 0.013 0.000 0.952 63 S CA -0.678 57.530 58.200 0.013 0.000 0.930 63 S CB -0.304 62.903 63.200 0.011 0.000 0.780 63 S HN 0.066 nan 8.310 nan 0.000 0.498 64 I N 2.838 123.416 120.570 0.013 0.000 2.291 64 I HA 0.369 4.539 4.170 0.000 0.000 0.290 64 I C 0.243 176.369 176.117 0.015 0.000 1.050 64 I CA -0.101 61.206 61.300 0.012 0.000 1.245 64 I CB 0.571 38.577 38.000 0.010 0.000 1.405 64 I HN 0.418 nan 8.210 nan 0.000 0.478 65 E N 6.733 126.942 120.200 0.016 0.000 2.167 65 E HA 0.235 4.585 4.350 0.000 0.000 0.247 65 E C 0.057 176.667 176.600 0.017 0.000 0.961 65 E CA -0.185 56.228 56.400 0.021 0.000 0.797 65 E CB 0.527 30.240 29.700 0.022 0.000 1.182 65 E HN 0.438 nan 8.360 nan 0.000 0.437 66 K N 3.374 123.786 120.400 0.019 0.000 2.387 66 K HA 0.310 4.630 4.320 0.000 0.000 0.203 66 K C -0.157 176.457 176.600 0.024 0.000 1.030 66 K CA 0.041 56.336 56.287 0.013 0.000 1.099 66 K CB 0.697 33.202 32.500 0.008 0.000 0.863 66 K HN 0.434 nan 8.250 nan 0.000 0.529 67 I N 1.908 122.508 120.570 0.049 0.000 2.497 67 I HA 0.173 4.343 4.170 0.000 0.000 0.284 67 I C -0.680 175.514 176.117 0.128 0.000 1.060 67 I CA -1.129 60.230 61.300 0.099 0.000 1.071 67 I CB 1.908 39.990 38.000 0.138 0.000 1.216 67 I HN -0.258 nan 8.210 nan 0.000 0.442 68 V N 1.690 121.627 119.914 0.038 0.000 3.001 68 V HA 0.598 4.718 4.120 0.000 0.000 0.314 68 V C -0.435 175.480 176.094 -0.297 0.000 1.099 68 V CA -0.776 61.509 62.300 -0.025 0.000 0.989 68 V CB 2.025 33.818 31.823 -0.050 0.000 1.040 68 V HN 0.783 nan 8.190 nan 0.000 0.434 69 E N 1.510 121.548 120.200 -0.271 0.000 2.227 69 E HA 0.350 4.700 4.350 0.000 0.000 0.282 69 E C -0.086 176.329 176.600 -0.307 0.000 1.015 69 E CA -0.762 55.332 56.400 -0.510 0.000 0.823 69 E CB 1.427 31.054 29.700 -0.121 0.000 1.081 69 E HN 0.680 nan 8.360 nan 0.000 0.396 70 I N 2.452 122.809 120.570 -0.355 0.000 2.512 70 I HA 0.140 4.310 4.170 0.000 0.000 0.247 70 I C 0.728 176.752 176.117 -0.155 0.000 1.094 70 I CA 0.803 61.967 61.300 -0.226 0.000 1.427 70 I CB -0.566 37.285 38.000 -0.249 0.000 1.149 70 I HN 0.577 nan 8.210 nan 0.000 0.438 71 D N -1.282 119.022 120.400 -0.159 0.000 2.665 71 D HA 0.244 4.884 4.640 0.000 0.000 0.287 71 D C 0.777 177.115 176.300 0.062 0.000 1.266 71 D CA -0.572 53.417 54.000 -0.018 0.000 0.830 71 D CB 1.675 42.502 40.800 0.046 0.000 1.356 71 D HN -0.236 nan 8.370 nan 0.000 0.437 72 R N -0.481 120.133 120.500 0.191 0.000 2.185 72 R HA -0.186 4.154 4.340 0.000 0.000 0.247 72 R C 1.211 177.688 176.300 0.295 0.000 1.159 72 R CA 1.636 57.873 56.100 0.227 0.000 0.988 72 R CB -0.178 30.234 30.300 0.187 0.000 0.871 72 R HN 0.465 nan 8.270 nan 0.000 0.458 73 H N -2.217 116.911 119.070 0.097 0.000 2.594 73 H HA 0.317 4.873 4.556 0.000 0.000 0.279 73 H C -0.075 175.321 175.328 0.114 0.000 1.042 73 H CA -0.265 55.860 56.048 0.128 0.000 1.177 73 H CB 0.061 29.889 29.762 0.110 0.000 1.524 73 H HN 0.060 nan 8.280 nan 0.000 0.537 74 I N 0.681 121.110 120.570 -0.236 0.000 2.607 74 I HA 0.549 4.719 4.170 0.000 0.000 0.290 74 I C -0.207 175.666 176.117 -0.405 0.000 1.129 74 I CA -0.901 60.225 61.300 -0.289 0.000 1.042 74 I CB 2.614 40.350 38.000 -0.440 0.000 1.242 74 I HN 0.248 nan 8.210 nan 0.000 0.421 75 G N 3.367 111.901 108.800 -0.444 0.000 2.680 75 G HA2 0.762 4.722 3.960 0.000 0.000 0.290 75 G HA3 0.762 4.722 3.960 0.000 0.000 0.290 75 G C -1.513 173.163 174.900 -0.375 0.000 1.355 75 G CA -0.700 43.806 45.100 -0.990 0.000 0.903 75 G HN 0.899 nan 8.290 nan 0.000 0.474 76 C N -0.851 118.266 119.300 -0.305 0.000 3.239 76 C HA 0.951 5.411 4.460 0.000 0.000 0.317 76 C C -0.144 174.829 174.990 -0.029 0.000 1.310 76 C CA -0.138 58.823 59.018 -0.095 0.000 1.371 76 C CB 0.987 28.667 27.740 -0.100 0.000 1.714 76 C HN 1.719 nan 8.230 nan 0.000 0.473 77 A N 4.105 126.930 122.820 0.009 0.000 2.356 77 A HA 0.951 5.271 4.320 0.000 0.000 0.323 77 A C -0.406 177.180 177.584 0.004 0.000 1.119 77 A CA -0.544 51.503 52.037 0.016 0.000 0.790 77 A CB 1.346 20.360 19.000 0.024 0.000 1.273 77 A HN 1.684 nan 8.150 nan 0.000 0.452 78 M N 0.009 119.607 119.600 -0.002 0.000 2.716 78 M HA 0.863 5.343 4.480 0.000 0.000 0.307 78 M C -0.575 175.725 176.300 -0.000 0.000 1.223 78 M CA -0.579 54.718 55.300 -0.005 0.000 0.871 78 M CB 2.111 34.699 32.600 -0.020 0.000 1.739 78 M HN 0.680 nan 8.290 nan 0.000 0.475 79 S N 0.107 115.810 115.700 0.006 0.000 2.626 79 S HA 0.786 5.256 4.470 0.000 0.000 0.275 79 S C -0.526 174.083 174.600 0.016 0.000 1.175 79 S CA 0.556 58.759 58.200 0.006 0.000 0.982 79 S CB 1.145 64.344 63.200 -0.001 0.000 1.093 79 S HN 1.728 nan 8.310 nan 0.000 0.472 80 G N 3.125 111.933 108.800 0.013 0.000 2.295 80 G HA2 -0.028 3.932 3.960 0.000 0.000 0.195 80 G HA3 -0.028 3.932 3.960 0.000 0.000 0.195 80 G C -1.236 173.676 174.900 0.019 0.000 1.269 80 G CA -0.585 44.527 45.100 0.021 0.000 1.170 80 G HN 1.048 nan 8.290 nan 0.000 0.511 81 L N 2.604 123.843 121.223 0.027 0.000 2.574 81 L HA 0.168 4.508 4.340 0.000 0.000 0.281 81 L C 2.405 179.288 176.870 0.022 0.000 1.212 81 L CA 0.518 55.374 54.840 0.027 0.000 1.082 81 L CB -0.319 41.763 42.059 0.038 0.000 1.362 81 L HN 0.868 nan 8.230 nan 0.000 0.451 82 T N -1.722 112.839 114.554 0.011 0.000 2.822 82 T HA -0.257 4.093 4.350 0.000 0.000 0.270 82 T C 1.873 176.573 174.700 0.001 0.000 1.064 82 T CA 1.088 63.188 62.100 0.001 0.000 1.131 82 T CB 0.009 68.877 68.868 0.000 0.000 0.858 82 T HN 0.612 nan 8.240 nan 0.000 0.483 83 A N 2.248 125.075 122.820 0.013 0.000 1.933 83 A HA -0.082 4.238 4.320 0.000 0.000 0.218 83 A C 2.064 179.666 177.584 0.029 0.000 1.175 83 A CA 1.581 53.629 52.037 0.019 0.000 0.628 83 A CB -0.729 18.286 19.000 0.024 0.000 0.814 83 A HN 0.448 nan 8.150 nan 0.000 0.444 84 D N 0.023 120.453 120.400 0.049 0.000 2.309 84 D HA 0.029 4.669 4.640 0.000 0.000 0.212 84 D C 1.821 178.107 176.300 -0.024 0.000 0.968 84 D CA 1.149 55.212 54.000 0.103 0.000 0.882 84 D CB -0.165 40.748 40.800 0.189 0.000 0.918 84 D HN 0.468 nan 8.370 nan 0.000 0.503 85 A N 0.316 123.089 122.820 -0.078 0.000 2.169 85 A HA -0.024 4.296 4.320 0.000 0.000 0.212 85 A C 1.987 179.496 177.584 -0.125 0.000 1.153 85 A CA 0.215 52.152 52.037 -0.167 0.000 0.756 85 A CB 0.039 18.967 19.000 -0.119 0.000 0.813 85 A HN -0.061 nan 8.150 nan 0.000 0.471 86 R N 1.113 121.579 120.500 -0.057 0.000 2.080 86 R HA -0.144 4.196 4.340 0.000 0.000 0.236 86 R C 2.514 178.796 176.300 -0.030 0.000 1.137 86 R CA 1.982 58.063 56.100 -0.032 0.000 0.943 86 R CB -1.501 28.798 30.300 -0.003 0.000 0.846 86 R HN 0.691 nan 8.270 nan 0.000 0.431 87 S N 0.352 116.047 115.700 -0.008 0.000 2.402 87 S HA -0.092 4.378 4.470 0.000 0.000 0.229 87 S C 2.146 176.738 174.600 -0.015 0.000 1.021 87 S CA 1.085 59.301 58.200 0.027 0.000 0.974 87 S CB -0.258 63.005 63.200 0.105 0.000 0.800 87 S HN 0.205 nan 8.310 nan 0.000 0.484 88 M N 0.733 120.234 119.600 -0.165 0.000 2.132 88 M HA 0.003 4.483 4.480 0.000 0.000 0.263 88 M C 1.917 178.159 176.300 -0.097 0.000 1.065 88 M CA 1.222 56.380 55.300 -0.237 0.000 1.122 88 M CB -0.533 31.773 32.600 -0.490 0.000 1.365 88 M HN 0.285 nan 8.290 nan 0.000 0.411 89 I N 0.284 120.797 120.570 -0.095 0.000 2.202 89 I HA -0.214 3.956 4.170 0.000 0.000 0.242 89 I C 2.398 178.491 176.117 -0.041 0.000 1.091 89 I CA 1.525 62.780 61.300 -0.075 0.000 1.368 89 I CB -1.382 36.573 38.000 -0.074 0.000 1.058 89 I HN 0.290 nan 8.210 nan 0.000 0.410 90 E N 1.008 121.198 120.200 -0.016 0.000 2.038 90 E HA -0.315 4.035 4.350 0.000 0.000 0.195 90 E C 2.318 178.923 176.600 0.009 0.000 1.000 90 E CA 2.017 58.416 56.400 -0.002 0.000 0.803 90 E CB -0.508 29.203 29.700 0.018 0.000 0.750 90 E HN 0.579 nan 8.360 nan 0.000 0.448 91 H N -0.568 118.476 119.070 -0.043 0.000 2.352 91 H HA -0.021 4.535 4.556 0.000 0.000 0.299 91 H C 1.765 177.061 175.328 -0.054 0.000 1.097 91 H CA 2.230 58.258 56.048 -0.034 0.000 1.311 91 H CB -0.328 29.421 29.762 -0.022 0.000 1.377 91 H HN 0.246 nan 8.280 nan 0.000 0.504 92 A N 0.891 123.714 122.820 0.005 0.000 1.877 92 A HA -0.165 4.155 4.320 0.000 0.000 0.216 92 A C 2.439 179.949 177.584 -0.122 0.000 1.186 92 A CA 1.663 53.660 52.037 -0.067 0.000 0.620 92 A CB -0.487 18.472 19.000 -0.069 0.000 0.822 92 A HN 0.510 nan 8.150 nan 0.000 0.443 93 R N -1.037 119.402 120.500 -0.102 0.000 2.081 93 R HA -0.079 4.261 4.340 0.000 0.000 0.235 93 R C 2.282 178.522 176.300 -0.099 0.000 1.131 93 R CA 1.801 57.846 56.100 -0.092 0.000 0.960 93 R CB -0.823 29.435 30.300 -0.070 0.000 0.856 93 R HN 0.498 nan 8.270 nan 0.000 0.436 94 T N 0.916 115.396 114.554 -0.124 0.000 2.788 94 T HA -0.136 4.214 4.350 0.000 0.000 0.268 94 T C 1.924 176.523 174.700 -0.167 0.000 1.044 94 T CA 1.377 63.395 62.100 -0.138 0.000 1.139 94 T CB -0.221 68.562 68.868 -0.141 0.000 0.867 94 T HN 0.397 nan 8.240 nan 0.000 0.454 95 A N 1.561 124.245 122.820 -0.227 0.000 1.858 95 A HA 0.119 4.439 4.320 0.000 0.000 0.216 95 A C 2.662 180.205 177.584 -0.068 0.000 1.190 95 A CA 1.948 53.876 52.037 -0.181 0.000 0.617 95 A CB -1.266 17.598 19.000 -0.227 0.000 0.827 95 A HN 0.502 nan 8.150 nan 0.000 0.443 96 A N -0.548 122.232 122.820 -0.066 0.000 1.851 96 A HA -0.071 4.249 4.320 0.000 0.000 0.216 96 A C 2.269 179.872 177.584 0.032 0.000 1.195 96 A CA 2.103 54.140 52.037 0.000 0.000 0.622 96 A CB -1.212 17.775 19.000 -0.021 0.000 0.831 96 A HN 0.459 nan 8.150 nan 0.000 0.444 97 V N -0.312 119.588 119.914 -0.023 0.000 2.255 97 V HA -0.265 3.855 4.120 0.000 0.000 0.247 97 V C 2.763 178.798 176.094 -0.099 0.000 1.051 97 V CA 2.587 64.863 62.300 -0.040 0.000 1.018 97 V CB -1.399 30.388 31.823 -0.060 0.000 0.641 97 V HN 0.630 nan 8.190 nan 0.000 0.445 98 T N -1.206 113.250 114.554 -0.164 0.000 2.699 98 T HA -0.302 4.048 4.350 0.000 0.000 0.268 98 T C 1.842 176.316 174.700 -0.377 0.000 1.036 98 T CA 2.248 64.132 62.100 -0.361 0.000 1.147 98 T CB -0.427 68.238 68.868 -0.339 0.000 0.862 98 T HN 0.743 nan 8.240 nan 0.000 0.446 99 H N 1.424 120.409 119.070 -0.143 0.000 2.387 99 H HA -0.030 4.526 4.556 0.000 0.000 0.299 99 H C 2.394 177.776 175.328 0.089 0.000 1.099 99 H CA 1.750 57.839 56.048 0.068 0.000 1.315 99 H CB -0.177 29.656 29.762 0.118 0.000 1.380 99 H HN 0.249 nan 8.280 nan 0.000 0.513 100 N N 0.239 119.007 118.700 0.113 0.000 2.142 100 N HA -0.145 4.595 4.740 0.000 0.000 0.186 100 N C 2.052 177.539 175.510 -0.038 0.000 1.023 100 N CA 1.168 54.265 53.050 0.078 0.000 0.852 100 N CB -0.177 38.349 38.487 0.066 0.000 0.998 100 N HN 0.428 nan 8.380 nan 0.000 0.424 101 L N 0.672 121.805 121.223 -0.149 0.000 2.083 101 L HA -0.111 4.229 4.340 0.000 0.000 0.209 101 L C 1.726 178.525 176.870 -0.117 0.000 1.083 101 L CA 1.555 56.294 54.840 -0.168 0.000 0.752 101 L CB -0.909 40.987 42.059 -0.272 0.000 0.899 101 L HN 0.137 nan 8.230 nan 0.000 0.433 102 Y N -1.798 118.342 120.300 -0.268 0.000 2.314 102 Y HA -0.040 4.510 4.550 0.000 0.000 0.294 102 Y C 1.665 177.162 175.900 -0.671 0.000 1.119 102 Y CA 0.751 58.532 58.100 -0.533 0.000 1.179 102 Y CB -0.735 37.232 38.460 -0.821 0.000 1.025 102 Y HN 0.227 nan 8.280 nan 0.000 0.541 103 Y N -0.806 119.452 120.300 -0.071 0.000 2.500 103 Y HA 0.210 4.760 4.550 0.000 0.000 0.246 103 Y C 0.328 176.210 175.900 -0.030 0.000 1.146 103 Y CA -0.376 57.668 58.100 -0.092 0.000 1.230 103 Y CB 0.400 38.722 38.460 -0.230 0.000 1.214 103 Y HN -0.051 nan 8.280 nan 0.000 0.526 104 D N 2.252 122.705 120.400 0.088 0.000 2.689 104 D HA -0.219 4.421 4.640 0.000 0.000 0.237 104 D C -0.199 176.157 176.300 0.093 0.000 1.148 104 D CA 1.646 55.688 54.000 0.070 0.000 0.656 104 D CB -0.709 40.122 40.800 0.052 0.000 1.050 104 D HN 0.755 nan 8.370 nan 0.000 0.426 105 E N -1.653 118.627 120.200 0.133 0.000 2.442 105 E HA 0.483 4.833 4.350 0.000 0.000 0.278 105 E C -1.461 175.223 176.600 0.140 0.000 1.082 105 E CA -1.107 55.365 56.400 0.120 0.000 0.861 105 E CB 0.453 30.238 29.700 0.142 0.000 1.462 105 E HN -0.101 nan 8.360 nan 0.000 0.458 106 D N 0.936 121.346 120.400 0.017 0.000 2.210 106 D HA 0.323 4.963 4.640 0.000 0.000 0.249 106 D C -0.464 175.801 176.300 -0.058 0.000 1.078 106 D CA -0.373 53.560 54.000 -0.111 0.000 0.875 106 D CB 1.305 41.807 40.800 -0.497 0.000 1.175 106 D HN 0.432 nan 8.370 nan 0.000 0.440 107 I N 2.033 122.580 120.570 -0.037 0.000 2.588 107 I HA 0.016 4.186 4.170 0.000 0.000 0.283 107 I C 0.290 176.357 176.117 -0.083 0.000 1.119 107 I CA -0.279 60.799 61.300 -0.371 0.000 1.419 107 I CB 0.228 38.036 38.000 -0.320 0.000 1.394 107 I HN 0.186 nan 8.210 nan 0.000 0.562 108 N N 5.038 123.625 118.700 -0.188 0.000 2.458 108 N HA -0.004 4.736 4.740 0.000 0.000 0.258 108 N C 1.192 176.656 175.510 -0.077 0.000 1.219 108 N CA -0.464 52.539 53.050 -0.079 0.000 0.902 108 N CB 1.339 39.770 38.487 -0.093 0.000 1.076 108 N HN 0.486 nan 8.380 nan 0.000 0.455 109 V N 2.008 121.917 119.914 -0.009 0.000 2.317 109 V HA -0.288 3.832 4.120 0.000 0.000 0.251 109 V C 2.271 178.255 176.094 -0.184 0.000 1.065 109 V CA 1.722 64.008 62.300 -0.024 0.000 1.049 109 V CB -0.518 31.404 31.823 0.166 0.000 0.651 109 V HN 0.789 nan 8.190 nan 0.000 0.450 110 E N -0.029 120.079 120.200 -0.153 0.000 2.072 110 E HA -0.178 4.172 4.350 0.000 0.000 0.191 110 E C 2.423 178.761 176.600 -0.436 0.000 0.985 110 E CA 1.514 57.648 56.400 -0.443 0.000 0.801 110 E CB -0.045 29.628 29.700 -0.044 0.000 0.750 110 E HN 0.617 nan 8.360 nan 0.000 0.452 111 S N 1.375 116.924 115.700 -0.251 0.000 2.368 111 S HA -0.128 4.342 4.470 0.000 0.000 0.225 111 S C 1.834 176.283 174.600 -0.252 0.000 1.030 111 S CA 0.741 58.812 58.200 -0.215 0.000 0.999 111 S CB -0.294 62.800 63.200 -0.176 0.000 0.844 111 S HN 0.329 nan 8.310 nan 0.000 0.459 112 L N 1.800 122.867 121.223 -0.261 0.000 2.083 112 L HA -0.111 4.229 4.340 0.000 0.000 0.209 112 L C 1.990 178.674 176.870 -0.310 0.000 1.083 112 L CA 1.936 56.635 54.840 -0.235 0.000 0.752 112 L CB -1.849 40.080 42.059 -0.216 0.000 0.899 112 L HN 0.296 nan 8.230 nan 0.000 0.433 113 T N -0.203 114.046 114.554 -0.508 0.000 2.737 113 T HA -0.213 4.137 4.350 0.000 0.000 0.265 113 T C 1.725 175.954 174.700 -0.785 0.000 1.038 113 T CA 1.602 63.280 62.100 -0.703 0.000 1.144 113 T CB -0.128 68.038 68.868 -1.169 0.000 0.866 113 T HN 0.284 nan 8.240 nan 0.000 0.434 114 Q N 1.350 120.631 119.800 -0.864 0.000 2.135 114 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 114 Q C 2.395 178.252 176.000 -0.238 0.000 0.981 114 Q CA 1.952 57.412 55.803 -0.571 0.000 0.856 114 Q CB -0.829 27.730 28.738 -0.297 0.000 0.902 114 Q HN 0.448 nan 8.270 nan 0.000 0.425 115 S N -1.557 114.042 115.700 -0.169 0.000 2.355 115 S HA -0.090 4.380 4.470 0.000 0.000 0.222 115 S C 1.843 176.468 174.600 0.041 0.000 1.031 115 S CA 1.240 59.450 58.200 0.016 0.000 0.993 115 S CB -0.377 62.861 63.200 0.063 0.000 0.859 115 S HN 0.298 nan 8.310 nan 0.000 0.453 116 V N 1.204 121.091 119.914 -0.046 0.000 2.343 116 V HA -0.205 3.915 4.120 0.000 0.000 0.247 116 V C 2.599 178.629 176.094 -0.106 0.000 1.051 116 V CA 1.899 64.149 62.300 -0.083 0.000 1.036 116 V CB -0.982 30.771 31.823 -0.116 0.000 0.654 116 V HN 0.675 nan 8.190 nan 0.000 0.451 117 C N -0.005 119.231 119.300 -0.107 0.000 2.437 117 C HA -0.100 4.360 4.460 0.000 0.000 0.283 117 C C 2.322 177.329 174.990 0.028 0.000 1.424 117 C CA 0.400 59.414 59.018 -0.007 0.000 1.782 117 C CB -1.206 26.558 27.740 0.039 0.000 1.833 117 C HN 0.581 nan 8.230 nan 0.000 0.532 118 D N 0.973 121.366 120.400 -0.012 0.000 2.264 118 D HA -0.046 4.594 4.640 0.000 0.000 0.208 118 D C 1.997 178.294 176.300 -0.005 0.000 0.966 118 D CA 0.930 54.932 54.000 0.003 0.000 0.864 118 D CB -0.186 40.620 40.800 0.010 0.000 0.933 118 D HN 0.485 nan 8.370 nan 0.000 0.499 119 L N 0.202 121.407 121.223 -0.030 0.000 2.131 119 L HA 0.027 4.367 4.340 0.000 0.000 0.206 119 L C 2.523 179.482 176.870 0.147 0.000 1.087 119 L CA 0.582 55.440 54.840 0.030 0.000 0.767 119 L CB -0.570 41.518 42.059 0.049 0.000 0.917 119 L HN -0.069 nan 8.230 nan 0.000 0.441 120 A N 1.248 124.205 122.820 0.229 0.000 1.883 120 A HA -0.285 4.035 4.320 0.000 0.000 0.226 120 A C 2.038 179.772 177.584 0.249 0.000 1.512 120 A CA 2.197 54.394 52.037 0.266 0.000 0.738 120 A CB -1.188 17.941 19.000 0.215 0.000 0.848 120 A HN 0.417 nan 8.150 nan 0.000 0.477 121 L N -0.716 120.623 121.223 0.193 0.000 2.627 121 L HA 0.030 4.370 4.340 0.000 0.000 0.233 121 L C 1.037 177.819 176.870 -0.146 0.000 1.144 121 L CA -0.042 54.872 54.840 0.123 0.000 0.892 121 L CB -0.313 41.734 42.059 -0.019 0.000 1.039 121 L HN 0.316 nan 8.230 nan 0.000 0.442 122 R N 1.212 121.709 120.500 -0.005 0.000 4.902 122 R HA 0.121 4.461 4.340 0.000 0.000 0.201 122 R C -0.472 175.808 176.300 -0.035 0.000 2.020 122 R CA 0.006 56.064 56.100 -0.070 0.000 1.674 122 R CB -0.551 29.731 30.300 -0.031 0.000 1.349 122 R HN 0.157 nan 8.270 nan 0.000 0.813 126 R N 2.389 122.861 120.500 -0.047 0.000 2.609 126 R HA 0.157 4.497 4.340 0.000 0.000 0.271 126 R C -0.243 176.034 176.300 -0.039 0.000 1.403 126 R CA -0.479 55.587 56.100 -0.056 0.000 1.138 126 R CB -0.067 30.166 30.300 -0.111 0.000 1.142 126 R HN 0.136 nan 8.270 nan 0.000 0.559 127 L N 4.146 125.356 121.223 -0.021 0.000 2.397 127 L HA 0.406 4.746 4.340 0.000 0.000 0.263 127 L C -0.910 175.954 176.870 -0.010 0.000 1.136 127 L CA -0.203 54.630 54.840 -0.011 0.000 1.019 127 L CB 0.342 42.398 42.059 -0.005 0.000 1.352 127 L HN 0.714 nan 8.230 nan 0.000 0.420 128 M N 1.893 121.490 119.600 -0.005 0.000 2.255 128 M HA 0.185 4.665 4.480 0.000 0.000 0.275 128 M C 0.782 177.091 176.300 0.016 0.000 1.050 128 M CA -0.125 55.161 55.300 -0.023 0.000 0.978 128 M CB 2.182 34.738 32.600 -0.074 0.000 1.761 128 M HN 0.513 nan 8.290 nan 0.000 0.479 129 S N 4.504 120.200 115.700 -0.007 0.000 2.419 129 S HA -0.005 4.465 4.470 0.000 0.000 0.233 129 S C 0.541 175.143 174.600 0.004 0.000 1.016 129 S CA 0.778 58.983 58.200 0.009 0.000 0.974 129 S CB -0.061 63.136 63.200 -0.006 0.000 0.786 129 S HN 0.809 nan 8.310 nan 0.000 0.492 130 R N -0.627 119.822 120.500 -0.086 0.000 2.781 130 R HA 0.700 5.040 4.340 0.000 0.000 0.269 130 R C -3.619 172.386 176.300 -0.491 0.000 1.025 130 R CA -2.274 53.686 56.100 -0.234 0.000 0.914 130 R CB 0.098 30.299 30.300 -0.165 0.000 1.236 130 R HN -0.016 nan 8.270 nan 0.000 0.465 131 P HA 0.156 nan 4.420 nan 0.000 0.275 131 P C -0.885 176.158 177.300 -0.428 0.000 1.266 131 P CA -0.354 62.233 63.100 -0.856 0.000 0.793 131 P CB 0.303 31.457 31.700 -0.910 0.000 1.074 132 F N -0.576 119.278 119.950 -0.160 0.000 2.459 132 F HA 0.335 4.862 4.527 0.000 0.000 0.346 132 F C 1.799 177.555 175.800 -0.073 0.000 1.128 132 F CA 0.151 58.101 58.000 -0.084 0.000 1.268 132 F CB 0.295 39.266 39.000 -0.048 0.000 1.161 132 F HN 0.281 nan 8.300 nan 0.000 0.583 133 G N 2.071 110.969 108.800 0.163 0.000 3.949 133 G HA2 0.406 4.366 3.960 0.000 0.000 0.295 133 G HA3 0.406 4.366 3.960 0.000 0.000 0.295 133 G C -1.178 173.769 174.900 0.079 0.000 1.286 133 G CA -0.081 45.069 45.100 0.084 0.000 1.171 133 G HN 0.487 nan 8.290 nan 0.000 0.586 134 V N -0.324 119.645 119.914 0.091 0.000 2.932 134 V HA 0.820 4.940 4.120 0.000 0.000 0.307 134 V C -0.872 175.249 176.094 0.044 0.000 1.147 134 V CA -0.535 61.793 62.300 0.046 0.000 0.951 134 V CB 1.931 33.756 31.823 0.003 0.000 1.031 134 V HN 0.517 nan 8.190 nan 0.000 0.426 135 A N 6.291 129.147 122.820 0.060 0.000 2.294 135 A HA 0.978 5.298 4.320 0.000 0.000 0.330 135 A C -1.174 176.457 177.584 0.078 0.000 1.133 135 A CA -0.692 51.406 52.037 0.101 0.000 0.836 135 A CB 1.281 20.404 19.000 0.205 0.000 1.190 135 A HN 0.919 nan 8.150 nan 0.000 0.492 136 L N 0.616 121.904 121.223 0.109 0.000 2.388 136 L HA 0.499 4.839 4.340 0.000 0.000 0.264 136 L C -1.130 175.831 176.870 0.152 0.000 0.998 136 L CA -0.434 54.452 54.840 0.076 0.000 0.817 136 L CB 2.058 44.116 42.059 -0.001 0.000 1.338 136 L HN 0.563 nan 8.230 nan 0.000 0.414 137 L N 3.777 125.058 121.223 0.097 0.000 2.295 137 L HA 0.475 4.815 4.340 0.000 0.000 0.281 137 L C -0.984 175.943 176.870 0.096 0.000 1.018 137 L CA -0.481 54.428 54.840 0.113 0.000 0.841 137 L CB 1.554 43.643 42.059 0.050 0.000 1.218 137 L HN 0.397 nan 8.230 nan 0.000 0.424 138 I N 3.399 124.058 120.570 0.149 0.000 2.321 138 I HA 0.596 4.767 4.170 0.000 0.000 0.291 138 I C 0.279 176.508 176.117 0.187 0.000 0.998 138 I CA 0.084 61.453 61.300 0.114 0.000 1.227 138 I CB 1.709 39.755 38.000 0.077 0.000 1.368 138 I HN 0.537 nan 8.210 nan 0.000 0.466 139 A N 4.135 127.030 122.820 0.124 0.000 2.414 139 A HA 1.005 5.325 4.320 0.000 0.000 0.306 139 A C -0.165 177.514 177.584 0.159 0.000 1.054 139 A CA -0.116 52.020 52.037 0.166 0.000 0.724 139 A CB 1.590 20.687 19.000 0.161 0.000 1.267 139 A HN 0.867 nan 8.150 nan 0.000 0.418 140 G N 0.243 109.170 108.800 0.211 0.000 2.494 140 G HA2 0.549 4.509 3.960 0.000 0.000 0.308 140 G HA3 0.549 4.509 3.960 0.000 0.000 0.308 140 G C -1.738 173.338 174.900 0.294 0.000 1.263 140 G CA -0.328 44.902 45.100 0.217 0.000 0.840 140 G HN 1.176 nan 8.290 nan 0.000 0.479 141 H N 0.277 119.429 119.070 0.137 0.000 2.930 141 H HA 0.617 5.173 4.556 0.000 0.000 0.371 141 H C -1.854 173.511 175.328 0.062 0.000 1.169 141 H CA -0.086 55.958 56.048 -0.007 0.000 1.157 141 H CB 2.657 32.273 29.762 -0.243 0.000 1.789 141 H HN 0.792 nan 8.280 nan 0.000 0.547 142 D N 1.723 121.728 120.400 -0.659 0.000 2.717 142 D HA 0.328 4.968 4.640 0.000 0.000 0.223 142 D C 0.511 176.517 176.300 -0.491 0.000 1.240 142 D CA -0.164 53.633 54.000 -0.337 0.000 0.801 142 D CB 1.040 41.785 40.800 -0.092 0.000 1.556 142 D HN 0.502 nan 8.370 nan 0.000 0.462 143 A N 1.874 124.565 122.820 -0.215 0.000 1.997 143 A HA -0.232 4.088 4.320 0.000 0.000 0.221 143 A C 1.220 178.736 177.584 -0.113 0.000 1.172 143 A CA 2.066 54.032 52.037 -0.118 0.000 0.645 143 A CB -0.902 18.078 19.000 -0.034 0.000 0.813 143 A HN 0.720 nan 8.150 nan 0.000 0.454 144 D N -1.408 118.926 120.400 -0.110 0.000 2.363 144 D HA 0.349 4.989 4.640 0.000 0.000 0.226 144 D C 1.022 177.282 176.300 -0.066 0.000 1.020 144 D CA 0.861 54.820 54.000 -0.067 0.000 0.892 144 D CB 0.221 40.994 40.800 -0.046 0.000 0.900 144 D HN 0.516 nan 8.370 nan 0.000 0.531 145 G N -0.970 107.674 108.800 -0.259 0.000 2.976 145 G HA2 0.286 4.246 3.960 0.000 0.000 0.276 145 G HA3 0.286 4.246 3.960 0.000 0.000 0.276 145 G C -1.407 173.331 174.900 -0.269 0.000 1.207 145 G CA -0.895 43.980 45.100 -0.377 0.000 0.803 145 G HN -0.049 nan 8.290 nan 0.000 0.572 146 Y N 1.287 121.700 120.300 0.189 0.000 2.620 146 Y HA 0.425 4.975 4.550 0.000 0.000 0.330 146 Y C 0.947 176.899 175.900 0.085 0.000 1.186 146 Y CA 0.675 58.893 58.100 0.197 0.000 1.467 146 Y CB 0.553 39.138 38.460 0.209 0.000 1.262 146 Y HN 0.253 nan 8.280 nan 0.000 0.550 147 Q N 2.295 122.228 119.800 0.221 0.000 2.389 147 Q HA 0.646 4.986 4.340 0.000 0.000 0.277 147 Q C -1.876 174.135 176.000 0.018 0.000 1.082 147 Q CA -1.191 54.636 55.803 0.040 0.000 0.810 147 Q CB 2.937 31.691 28.738 0.026 0.000 1.374 147 Q HN 0.540 nan 8.270 nan 0.000 0.422 148 L N 1.706 122.823 121.223 -0.177 0.000 2.409 148 L HA 0.689 5.029 4.340 0.000 0.000 0.272 148 L C -2.009 174.724 176.870 -0.228 0.000 0.980 148 L CA -0.171 54.627 54.840 -0.068 0.000 0.826 148 L CB 1.157 43.215 42.059 -0.002 0.000 1.268 148 L HN 0.549 nan 8.230 nan 0.000 0.407 149 F N 3.125 123.192 119.950 0.194 0.000 2.563 149 F HA 0.454 4.981 4.527 0.000 0.000 0.316 149 F C -0.367 175.616 175.800 0.305 0.000 1.076 149 F CA -0.548 57.619 58.000 0.277 0.000 0.921 149 F CB 1.760 40.886 39.000 0.210 0.000 1.209 149 F HN 0.522 nan 8.300 nan 0.000 0.462 150 H N 1.831 121.198 119.070 0.496 0.000 2.638 150 H HA 0.751 5.307 4.556 0.000 0.000 0.317 150 H C -1.491 174.045 175.328 0.347 0.000 1.006 150 H CA -0.809 55.423 56.048 0.307 0.000 1.222 150 H CB 1.093 30.992 29.762 0.229 0.000 1.419 150 H HN 0.787 nan 8.280 nan 0.000 0.489 151 A N 5.609 128.500 122.820 0.119 0.000 2.249 151 A HA 0.315 4.635 4.320 0.000 0.000 0.314 151 A C -0.302 177.230 177.584 -0.087 0.000 1.290 151 A CA -0.718 51.333 52.037 0.022 0.000 0.893 151 A CB 0.645 19.660 19.000 0.025 0.000 1.165 151 A HN 0.870 nan 8.150 nan 0.000 0.530 152 E N 2.796 122.929 120.200 -0.111 0.000 2.239 152 E HA 0.322 4.672 4.350 0.000 0.000 0.261 152 E C -2.018 174.620 176.600 0.063 0.000 1.016 152 E CA -1.930 54.444 56.400 -0.043 0.000 0.882 152 E CB 0.914 30.575 29.700 -0.064 0.000 1.190 152 E HN 0.343 nan 8.360 nan 0.000 0.415 153 P HA -0.085 nan 4.420 nan 0.000 0.242 153 P C 0.834 178.205 177.300 0.118 0.000 1.197 153 P CA 0.758 63.939 63.100 0.135 0.000 0.765 153 P CB 0.134 31.886 31.700 0.087 0.000 0.936 154 S N -2.052 113.712 115.700 0.106 0.000 2.528 154 S HA 0.240 4.710 4.470 0.000 0.000 0.219 154 S C 1.775 176.456 174.600 0.134 0.000 0.985 154 S CA 0.667 58.939 58.200 0.119 0.000 0.914 154 S CB -0.926 62.329 63.200 0.092 0.000 0.776 154 S HN 0.248 nan 8.310 nan 0.000 0.526 155 G N 1.117 109.999 108.800 0.137 0.000 2.213 155 G HA2 -0.248 3.713 3.960 0.000 0.000 0.236 155 G HA3 -0.248 3.713 3.960 0.000 0.000 0.236 155 G C 0.303 175.303 174.900 0.167 0.000 0.991 155 G CA 0.301 45.486 45.100 0.142 0.000 0.629 155 G HN 1.259 nan 8.290 nan 0.000 0.517 156 T N -0.517 114.118 114.554 0.134 0.000 2.922 156 T HA 0.739 5.089 4.350 0.000 0.000 0.285 156 T C -0.212 174.603 174.700 0.191 0.000 1.005 156 T CA -0.003 62.159 62.100 0.104 0.000 1.061 156 T CB 1.624 70.521 68.868 0.048 0.000 1.007 156 T HN 1.531 nan 8.240 nan 0.000 0.502 157 F N -0.225 119.730 119.950 0.008 0.000 2.581 157 F HA 0.741 5.268 4.527 0.000 0.000 0.311 157 F C -1.797 174.093 175.800 0.150 0.000 1.113 157 F CA -1.713 56.333 58.000 0.076 0.000 0.935 157 F CB 1.036 40.047 39.000 0.018 0.000 1.232 157 F HN 0.574 nan 8.300 nan 0.000 0.445 158 Y N 1.846 122.310 120.300 0.273 0.000 2.509 158 Y HA 0.600 5.150 4.550 0.000 0.000 0.341 158 Y C -0.153 175.937 175.900 0.316 0.000 1.038 158 Y CA -0.971 57.227 58.100 0.162 0.000 1.089 158 Y CB 2.001 40.535 38.460 0.123 0.000 1.241 158 Y HN 0.764 nan 8.280 nan 0.000 0.468 159 R N 2.314 122.918 120.500 0.173 0.000 2.346 159 R HA 0.458 4.798 4.340 0.000 0.000 0.311 159 R C -1.950 174.225 176.300 -0.208 0.000 0.983 159 R CA -0.299 55.729 56.100 -0.120 0.000 0.880 159 R CB 0.619 30.740 30.300 -0.298 0.000 1.100 159 R HN 0.705 nan 8.270 nan 0.000 0.453 160 Y N 1.431 121.638 120.300 -0.155 0.000 2.576 160 Y HA 0.265 4.815 4.550 0.000 0.000 0.346 160 Y C 0.621 176.358 175.900 -0.271 0.000 1.018 160 Y CA -0.755 57.239 58.100 -0.177 0.000 1.050 160 Y CB 2.350 40.732 38.460 -0.131 0.000 1.280 160 Y HN 0.655 nan 8.280 nan 0.000 0.474 161 N N 0.575 119.117 118.700 -0.264 0.000 2.368 161 N HA 0.370 5.110 4.740 0.000 0.000 0.176 161 N C -0.602 174.643 175.510 -0.443 0.000 1.021 161 N CA 0.639 53.357 53.050 -0.552 0.000 0.888 161 N CB 0.516 38.104 38.487 -1.498 0.000 0.995 161 N HN 0.551 nan 8.380 nan 0.000 0.437 162 A N 0.245 122.874 122.820 -0.318 0.000 2.574 162 A HA 0.724 5.044 4.320 0.000 0.000 0.297 162 A C -1.472 176.014 177.584 -0.164 0.000 1.062 162 A CA -0.516 51.415 52.037 -0.177 0.000 0.686 162 A CB 1.755 20.663 19.000 -0.153 0.000 1.285 162 A HN -0.011 nan 8.150 nan 0.000 0.403 163 K N 0.312 120.578 120.400 -0.224 0.000 2.557 163 K HA 0.771 5.091 4.320 0.000 0.000 0.261 163 K C -1.408 175.006 176.600 -0.310 0.000 0.932 163 K CA 0.467 56.493 56.287 -0.434 0.000 0.829 163 K CB 2.008 34.031 32.500 -0.795 0.000 1.358 163 K HN 1.770 nan 8.250 nan 0.000 0.430 164 A N 4.039 126.667 122.820 -0.320 0.000 2.371 164 A HA 0.860 5.180 4.320 0.000 0.000 0.311 164 A C -0.924 176.502 177.584 -0.264 0.000 1.068 164 A CA -0.768 51.136 52.037 -0.222 0.000 0.744 164 A CB 0.347 19.261 19.000 -0.144 0.000 1.239 164 A HN 0.787 nan 8.150 nan 0.000 0.435 165 I N -0.849 119.600 120.570 -0.202 0.000 2.769 165 I HA 0.956 5.126 4.170 0.000 0.000 0.298 165 I C 0.185 176.248 176.117 -0.090 0.000 1.128 165 I CA -0.262 60.931 61.300 -0.179 0.000 1.031 165 I CB 2.232 40.115 38.000 -0.194 0.000 1.235 165 I HN 1.732 nan 8.210 nan 0.000 0.423 166 G N 3.230 111.995 108.800 -0.058 0.000 2.422 166 G HA2 -0.094 3.866 3.960 0.000 0.000 0.607 166 G HA3 -0.094 3.866 3.960 0.000 0.000 0.607 166 G C 0.317 175.201 174.900 -0.027 0.000 1.270 166 G CA 0.108 45.189 45.100 -0.031 0.000 0.992 166 G HN 1.521 nan 8.290 nan 0.000 0.499 167 S N -0.855 114.834 115.700 -0.017 0.000 2.401 167 S HA -0.079 4.391 4.470 0.000 0.000 0.236 167 S C 2.306 176.895 174.600 -0.019 0.000 1.058 167 S CA 2.636 60.828 58.200 -0.014 0.000 1.151 167 S CB -0.934 62.260 63.200 -0.010 0.000 1.049 167 S HN 2.386 nan 8.310 nan 0.000 0.432 168 G N 0.848 109.633 108.800 -0.024 0.000 3.440 168 G HA2 0.349 4.310 3.960 0.000 0.000 0.263 168 G HA3 0.349 4.310 3.960 0.000 0.000 0.263 168 G C 1.202 176.080 174.900 -0.037 0.000 1.236 168 G CA 0.431 45.516 45.100 -0.025 0.000 0.927 168 G HN 0.735 nan 8.290 nan 0.000 0.530 169 S N 1.351 117.022 115.700 -0.049 0.000 2.370 169 S HA -0.199 4.271 4.470 0.000 0.000 0.226 169 S C 2.109 176.669 174.600 -0.065 0.000 1.033 169 S CA 1.544 59.700 58.200 -0.074 0.000 1.011 169 S CB -0.204 62.938 63.200 -0.097 0.000 0.852 169 S HN 0.535 nan 8.310 nan 0.000 0.457 170 E N 2.466 122.640 120.200 -0.045 0.000 2.051 170 E HA -0.079 4.271 4.350 0.000 0.000 0.192 170 E C 2.215 178.798 176.600 -0.028 0.000 0.991 170 E CA 1.578 57.957 56.400 -0.034 0.000 0.799 170 E CB -1.484 28.204 29.700 -0.020 0.000 0.748 170 E HN 0.565 nan 8.360 nan 0.000 0.449 171 G N 1.395 110.182 108.800 -0.023 0.000 2.404 171 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 171 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 171 G C 1.876 176.765 174.900 -0.019 0.000 1.174 171 G CA 1.700 46.790 45.100 -0.016 0.000 0.780 171 G HN 0.506 nan 8.290 nan 0.000 0.537 172 A N 0.076 122.879 122.820 -0.028 0.000 1.940 172 A HA -0.107 4.213 4.320 0.000 0.000 0.219 172 A C 2.313 179.877 177.584 -0.034 0.000 1.176 172 A CA 2.322 54.341 52.037 -0.030 0.000 0.631 172 A CB -0.444 18.530 19.000 -0.042 0.000 0.814 172 A HN 0.399 nan 8.150 nan 0.000 0.446 173 Q N -0.105 119.665 119.800 -0.050 0.000 2.020 173 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 173 Q C 2.158 178.146 176.000 -0.020 0.000 0.982 173 Q CA 2.298 58.069 55.803 -0.054 0.000 0.838 173 Q CB -0.738 27.957 28.738 -0.071 0.000 0.899 173 Q HN 0.559 nan 8.270 nan 0.000 0.423 174 A N 0.074 122.886 122.820 -0.012 0.000 1.917 174 A HA -0.262 4.058 4.320 0.000 0.000 0.219 174 A C 2.061 179.653 177.584 0.014 0.000 1.182 174 A CA 1.980 54.019 52.037 0.003 0.000 0.633 174 A CB -0.822 18.179 19.000 0.001 0.000 0.819 174 A HN 0.464 nan 8.150 nan 0.000 0.448 175 E N 0.100 120.305 120.200 0.010 0.000 2.038 175 E HA -0.152 4.198 4.350 0.000 0.000 0.195 175 E C 1.882 178.505 176.600 0.038 0.000 1.000 175 E CA 1.438 57.849 56.400 0.019 0.000 0.803 175 E CB -0.444 29.262 29.700 0.010 0.000 0.750 175 E HN 0.595 nan 8.360 nan 0.000 0.448 176 L N 0.079 121.323 121.223 0.035 0.000 2.127 176 L HA -0.189 4.151 4.340 0.000 0.000 0.211 176 L C 2.393 179.328 176.870 0.108 0.000 1.089 176 L CA 0.391 55.273 54.840 0.069 0.000 0.757 176 L CB -0.463 41.612 42.059 0.026 0.000 0.899 176 L HN 0.276 nan 8.230 nan 0.000 0.434 177 L N 0.269 121.534 121.223 0.070 0.000 2.013 177 L HA -0.245 4.095 4.340 0.000 0.000 0.212 177 L C 2.377 179.316 176.870 0.115 0.000 1.073 177 L CA 1.964 56.853 54.840 0.083 0.000 0.753 177 L CB -1.164 40.923 42.059 0.048 0.000 0.890 177 L HN 0.432 nan 8.230 nan 0.000 0.432 178 N N -0.332 118.419 118.700 0.086 0.000 2.092 178 N HA -0.142 4.598 4.740 0.000 0.000 0.189 178 N C 1.561 177.123 175.510 0.086 0.000 1.040 178 N CA 1.008 54.102 53.050 0.075 0.000 0.845 178 N CB -0.267 38.247 38.487 0.046 0.000 1.017 178 N HN 0.318 nan 8.380 nan 0.000 0.426 179 E N 0.307 120.557 120.200 0.084 0.000 2.160 179 E HA -0.162 4.189 4.350 0.000 0.000 0.195 179 E C 0.837 177.488 176.600 0.084 0.000 0.991 179 E CA 0.451 56.893 56.400 0.069 0.000 0.810 179 E CB -0.267 29.473 29.700 0.066 0.000 0.742 179 E HN 0.405 nan 8.360 nan 0.000 0.466 185 T N -1.414 113.093 114.554 -0.079 0.000 2.952 185 T HA 0.416 4.766 4.350 0.000 0.000 0.286 185 T C 0.640 175.315 174.700 -0.043 0.000 1.024 185 T CA -0.686 61.381 62.100 -0.055 0.000 1.029 185 T CB 1.610 70.451 68.868 -0.044 0.000 1.094 185 T HN 0.483 nan 8.240 nan 0.000 0.515 186 L N 0.970 122.168 121.223 -0.042 0.000 2.079 186 L HA 0.031 4.371 4.340 0.000 0.000 0.210 186 L C 2.540 179.411 176.870 0.002 0.000 1.081 186 L CA 1.821 56.645 54.840 -0.027 0.000 0.752 186 L CB -0.812 41.228 42.059 -0.032 0.000 0.896 186 L HN 0.726 nan 8.230 nan 0.000 0.433 187 K N -0.468 119.929 120.400 -0.005 0.000 2.057 187 K HA -0.164 4.156 4.320 0.000 0.000 0.206 187 K C 1.951 178.553 176.600 0.003 0.000 1.050 187 K CA 1.704 57.993 56.287 0.003 0.000 0.935 187 K CB -0.112 32.381 32.500 -0.011 0.000 0.715 187 K HN 0.525 nan 8.250 nan 0.000 0.439 188 E N 0.363 120.555 120.200 -0.012 0.000 2.110 188 E HA -0.166 4.184 4.350 0.000 0.000 0.193 188 E C 1.964 178.563 176.600 -0.001 0.000 0.988 188 E CA 0.969 57.359 56.400 -0.016 0.000 0.804 188 E CB -0.041 29.634 29.700 -0.040 0.000 0.745 188 E HN 0.283 nan 8.360 nan 0.000 0.458 189 A N 1.554 124.378 122.820 0.007 0.000 1.872 189 A HA -0.206 4.114 4.320 0.000 0.000 0.214 189 A C 1.933 179.537 177.584 0.034 0.000 1.187 189 A CA 1.240 53.296 52.037 0.031 0.000 0.614 189 A CB -0.347 18.675 19.000 0.036 0.000 0.826 189 A HN 0.135 nan 8.150 nan 0.000 0.442 190 E N -0.389 119.835 120.200 0.041 0.000 2.033 190 E HA -0.230 4.120 4.350 0.000 0.000 0.199 190 E C 1.894 178.521 176.600 0.045 0.000 1.011 190 E CA 1.380 57.817 56.400 0.062 0.000 0.815 190 E CB -0.348 29.422 29.700 0.117 0.000 0.755 190 E HN 0.375 nan 8.360 nan 0.000 0.451 191 L N 0.641 121.885 121.223 0.035 0.000 1.989 191 L HA -0.194 4.146 4.340 0.000 0.000 0.211 191 L C 2.386 179.267 176.870 0.019 0.000 1.071 191 L CA 1.313 56.167 54.840 0.023 0.000 0.749 191 L CB -1.045 41.022 42.059 0.012 0.000 0.890 191 L HN 0.220 nan 8.230 nan 0.000 0.431 192 L N -1.036 120.199 121.223 0.020 0.000 2.043 192 L HA -0.186 4.154 4.340 0.000 0.000 0.212 192 L C 2.453 179.337 176.870 0.023 0.000 1.075 192 L CA 1.601 56.455 54.840 0.024 0.000 0.752 192 L CB -0.726 41.354 42.059 0.035 0.000 0.891 192 L HN 0.062 nan 8.230 nan 0.000 0.432 193 V N -0.972 118.955 119.914 0.022 0.000 2.307 193 V HA -0.247 3.873 4.120 0.000 0.000 0.245 193 V C 2.508 178.604 176.094 0.004 0.000 1.045 193 V CA 1.373 63.679 62.300 0.009 0.000 1.024 193 V CB -0.574 31.248 31.823 -0.002 0.000 0.651 193 V HN 0.372 nan 8.190 nan 0.000 0.449 194 L N 0.234 121.463 121.223 0.010 0.000 2.083 194 L HA -0.168 4.172 4.340 0.000 0.000 0.209 194 L C 2.383 179.257 176.870 0.007 0.000 1.083 194 L CA 1.921 56.767 54.840 0.010 0.000 0.752 194 L CB -1.040 41.031 42.059 0.020 0.000 0.899 194 L HN 0.343 nan 8.230 nan 0.000 0.433 195 K N -0.584 119.821 120.400 0.009 0.000 1.985 195 K HA -0.181 4.139 4.320 0.000 0.000 0.210 195 K C 2.018 178.621 176.600 0.004 0.000 1.047 195 K CA 1.591 57.882 56.287 0.007 0.000 0.932 195 K CB -0.076 32.429 32.500 0.009 0.000 0.716 195 K HN 0.141 nan 8.250 nan 0.000 0.439 196 I N 2.075 122.647 120.570 0.004 0.000 2.286 196 I HA -0.231 3.939 4.170 0.000 0.000 0.248 196 I C 2.268 178.381 176.117 -0.006 0.000 1.115 196 I CA 1.054 62.353 61.300 -0.000 0.000 1.392 196 I CB -0.818 37.181 38.000 -0.001 0.000 1.065 196 I HN 0.217 nan 8.210 nan 0.000 0.418 197 L N 0.166 121.385 121.223 -0.007 0.000 2.042 197 L HA -0.255 4.085 4.340 0.000 0.000 0.210 197 L C 2.600 179.466 176.870 -0.006 0.000 1.076 197 L CA 1.508 56.342 54.840 -0.009 0.000 0.749 197 L CB -0.501 41.552 42.059 -0.009 0.000 0.893 197 L HN 0.270 nan 8.230 nan 0.000 0.432 198 K N -0.181 120.218 120.400 -0.002 0.000 2.097 198 K HA -0.219 4.101 4.320 0.000 0.000 0.206 198 K C 2.084 178.683 176.600 -0.002 0.000 1.049 198 K CA 1.393 57.679 56.287 -0.001 0.000 0.933 198 K CB 0.046 32.547 32.500 0.001 0.000 0.717 198 K HN 0.402 nan 8.250 nan 0.000 0.442 199 Q N 0.043 119.841 119.800 -0.002 0.000 2.079 199 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 199 Q C 2.176 178.173 176.000 -0.005 0.000 0.974 199 Q CA 1.809 57.610 55.803 -0.003 0.000 0.840 199 Q CB -0.016 28.720 28.738 -0.002 0.000 0.898 199 Q HN 0.371 nan 8.270 nan 0.000 0.430 200 V N -2.589 117.321 119.914 -0.007 0.000 2.878 200 V HA 0.067 4.187 4.120 0.000 0.000 0.250 200 V C 1.183 177.273 176.094 -0.008 0.000 1.075 200 V CA 0.307 62.601 62.300 -0.009 0.000 1.096 200 V CB -0.370 31.444 31.823 -0.014 0.000 0.724 200 V HN 0.157 nan 8.190 nan 0.000 0.467 201 M N 1.914 121.509 119.600 -0.007 0.000 2.252 201 M HA 0.162 4.642 4.480 0.000 0.000 0.348 201 M C 0.641 176.939 176.300 -0.004 0.000 1.334 201 M CA 0.478 55.774 55.300 -0.006 0.000 1.071 201 M CB 0.287 32.884 32.600 -0.005 0.000 1.763 201 M HN 0.371 nan 8.290 nan 0.000 0.452 206 K N 1.909 122.309 120.400 0.000 0.000 2.310 206 K HA 0.259 4.579 4.320 0.000 0.000 0.290 206 K C 0.153 176.754 176.600 0.002 0.000 1.077 206 K CA -0.317 55.971 56.287 0.001 0.000 0.922 206 K CB 0.253 32.754 32.500 0.001 0.000 1.057 206 K HN 0.573 nan 8.250 nan 0.000 0.479 207 L N 5.901 127.125 121.223 0.002 0.000 2.660 207 L HA -0.075 4.265 4.340 0.000 0.000 0.272 207 L C -0.288 176.585 176.870 0.005 0.000 1.194 207 L CA 0.464 55.306 54.840 0.003 0.000 0.945 207 L CB 0.044 42.105 42.059 0.003 0.000 1.212 207 L HN 0.823 nan 8.230 nan 0.000 0.490 208 D N 3.961 124.364 120.400 0.006 0.000 2.801 208 D HA 0.174 4.814 4.640 0.000 0.000 0.277 208 D C -0.875 175.432 176.300 0.011 0.000 1.125 208 D CA -0.616 53.388 54.000 0.007 0.000 1.102 208 D CB 0.455 41.259 40.800 0.006 0.000 1.400 208 D HN 0.465 nan 8.370 nan 0.000 0.601 209 E N 0.627 120.834 120.200 0.012 0.000 1.932 209 E HA 0.439 4.789 4.350 0.000 0.000 0.259 209 E C -0.037 176.572 176.600 0.015 0.000 1.099 209 E CA -0.486 55.925 56.400 0.017 0.000 0.970 209 E CB -0.557 29.154 29.700 0.019 0.000 1.143 209 E HN 0.790 nan 8.360 nan 0.000 0.441 210 A N 2.773 125.596 122.820 0.005 0.000 2.767 210 A HA -0.252 4.068 4.320 0.000 0.000 0.612 210 A C -0.157 177.429 177.584 0.002 0.000 1.827 210 A CA 1.274 53.312 52.037 0.001 0.000 2.094 210 A CB -0.528 18.473 19.000 0.001 0.000 2.079 210 A HN 0.852 nan 8.150 nan 0.000 0.585 211 Q N 0.586 120.381 119.800 -0.008 0.000 2.331 211 Q HA 0.766 5.106 4.340 0.000 0.000 0.272 211 Q C -1.284 174.678 176.000 -0.063 0.000 1.062 211 Q CA -0.817 54.976 55.803 -0.017 0.000 0.806 211 Q CB 1.348 30.080 28.738 -0.010 0.000 1.312 211 Q HN 0.858 nan 8.270 nan 0.000 0.431 212 L N 1.719 122.876 121.223 -0.110 0.000 2.304 212 L HA 0.789 5.129 4.340 0.000 0.000 0.268 212 L C -0.469 176.038 176.870 -0.604 0.000 1.010 212 L CA -0.608 54.053 54.840 -0.298 0.000 0.813 212 L CB 2.127 44.027 42.059 -0.266 0.000 1.315 212 L HN 0.973 nan 8.230 nan 0.000 0.445 213 S N -0.281 114.907 115.700 -0.853 0.000 2.627 213 S HA 0.619 5.089 4.470 0.000 0.000 0.268 213 S C -1.037 173.175 174.600 -0.647 0.000 1.130 213 S CA -0.800 56.857 58.200 -0.904 0.000 0.819 213 S CB 1.236 64.127 63.200 -0.515 0.000 1.100 213 S HN 1.030 nan 8.310 nan 0.000 0.465 214 C N 0.929 119.950 119.300 -0.465 0.000 3.336 214 C HA 0.915 5.375 4.460 0.000 0.000 0.339 214 C C -1.595 173.365 174.990 -0.048 0.000 1.468 214 C CA -0.695 58.234 59.018 -0.148 0.000 1.287 214 C CB 0.883 28.614 27.740 -0.014 0.000 1.682 214 C HN 1.305 nan 8.230 nan 0.000 0.451 215 I N 2.890 123.532 120.570 0.119 0.000 2.548 215 I HA 0.694 4.864 4.170 0.000 0.000 0.287 215 I C -0.556 175.726 176.117 0.274 0.000 1.103 215 I CA 0.264 61.712 61.300 0.247 0.000 1.049 215 I CB 1.802 40.033 38.000 0.386 0.000 1.232 215 I HN 1.220 nan 8.210 nan 0.000 0.429 216 T N 3.147 117.853 114.554 0.254 0.000 2.893 216 T HA 0.377 4.727 4.350 0.000 0.000 0.293 216 T C 0.847 175.665 174.700 0.197 0.000 1.027 216 T CA -0.760 61.516 62.100 0.295 0.000 0.988 216 T CB 2.422 71.369 68.868 0.131 0.000 1.043 216 T HN 0.740 nan 8.240 nan 0.000 0.461 217 K N 1.113 121.554 120.400 0.069 0.000 2.089 217 K HA -0.285 4.035 4.320 0.000 0.000 0.210 217 K C 2.072 178.642 176.600 -0.049 0.000 1.048 217 K CA 1.987 58.122 56.287 -0.253 0.000 0.926 217 K CB -0.115 32.038 32.500 -0.579 0.000 0.714 217 K HN 0.773 nan 8.250 nan 0.000 0.448 218 Q N -0.033 119.773 119.800 0.010 0.000 2.046 218 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 218 Q C 0.293 176.316 176.000 0.038 0.000 0.975 218 Q CA 2.213 58.028 55.803 0.021 0.000 0.836 218 Q CB 0.227 28.980 28.738 0.026 0.000 0.896 218 Q HN 0.451 nan 8.270 nan 0.000 0.428 219 D N -1.228 119.206 120.400 0.057 0.000 2.469 219 D HA 0.275 4.915 4.640 0.000 0.000 0.215 219 D C 0.293 176.650 176.300 0.094 0.000 1.154 219 D CA 0.540 54.577 54.000 0.062 0.000 0.832 219 D CB 1.040 41.866 40.800 0.045 0.000 1.008 219 D HN 0.459 nan 8.370 nan 0.000 0.506 220 G N 1.416 110.292 108.800 0.126 0.000 2.601 220 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 220 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 220 G C -0.417 174.616 174.900 0.222 0.000 1.294 220 G CA -0.522 44.694 45.100 0.193 0.000 0.912 220 G HN 0.285 nan 8.290 nan 0.000 0.574 221 F N 2.154 122.166 119.950 0.104 0.000 2.438 221 F HA 0.676 5.203 4.527 0.000 0.000 0.356 221 F C 0.327 176.174 175.800 0.078 0.000 1.099 221 F CA -0.305 57.746 58.000 0.084 0.000 1.185 221 F CB 0.764 39.800 39.000 0.059 0.000 1.115 221 F HN 0.352 nan 8.300 nan 0.000 0.526 222 K N 7.741 127.769 120.400 -0.620 0.000 2.422 222 K HA 0.448 4.768 4.320 0.000 0.000 0.251 222 K C -1.129 175.117 176.600 -0.591 0.000 0.933 222 K CA -0.595 55.443 56.287 -0.414 0.000 0.798 222 K CB 2.523 34.978 32.500 -0.075 0.000 1.238 222 K HN 0.665 nan 8.250 nan 0.000 0.428 223 I N 3.444 123.812 120.570 -0.337 0.000 2.312 223 I HA 0.244 4.414 4.170 0.000 0.000 0.290 223 I C 0.098 176.240 176.117 0.042 0.000 1.008 223 I CA -0.781 60.388 61.300 -0.219 0.000 1.226 223 I CB 0.488 38.440 38.000 -0.081 0.000 1.371 223 I HN 0.376 nan 8.210 nan 0.000 0.468 224 Y N 5.163 125.388 120.300 -0.125 0.000 2.620 224 Y HA -0.038 4.512 4.550 0.000 0.000 0.330 224 Y C 0.967 176.837 175.900 -0.050 0.000 1.186 224 Y CA -1.102 56.951 58.100 -0.078 0.000 1.467 224 Y CB 0.396 38.817 38.460 -0.065 0.000 1.262 224 Y HN 0.571 nan 8.280 nan 0.000 0.550 225 D N 2.453 122.918 120.400 0.108 0.000 2.339 225 D HA -0.021 4.619 4.640 0.000 0.000 0.245 225 D C 0.175 176.507 176.300 0.052 0.000 1.115 225 D CA -0.326 53.707 54.000 0.055 0.000 0.917 225 D CB 0.741 41.555 40.800 0.022 0.000 1.192 225 D HN 0.648 nan 8.370 nan 0.000 0.428 226 N N 0.697 119.419 118.700 0.038 0.000 2.049 226 N HA -0.273 4.467 4.740 0.000 0.000 0.198 226 N C 1.161 176.684 175.510 0.021 0.000 1.030 226 N CA 1.764 54.832 53.050 0.031 0.000 0.870 226 N CB -0.091 38.408 38.487 0.020 0.000 1.045 226 N HN 0.508 nan 8.380 nan 0.000 0.434 227 E N 0.980 121.184 120.200 0.008 0.000 2.070 227 E HA -0.217 4.133 4.350 0.000 0.000 0.197 227 E C 1.839 178.431 176.600 -0.015 0.000 1.004 227 E CA 1.184 57.581 56.400 -0.005 0.000 0.805 227 E CB -0.118 29.575 29.700 -0.012 0.000 0.744 227 E HN 0.327 nan 8.360 nan 0.000 0.451 228 K N -0.154 120.230 120.400 -0.027 0.000 2.026 228 K HA -0.144 4.176 4.320 0.000 0.000 0.208 228 K C 1.982 178.563 176.600 -0.032 0.000 1.048 228 K CA 1.826 58.071 56.287 -0.069 0.000 0.929 228 K CB -0.167 32.240 32.500 -0.155 0.000 0.713 228 K HN 0.104 nan 8.250 nan 0.000 0.439 229 T N 0.798 115.376 114.554 0.039 0.000 2.777 229 T HA -0.083 4.267 4.350 0.000 0.000 0.266 229 T C 1.879 176.603 174.700 0.039 0.000 1.040 229 T CA 1.172 63.322 62.100 0.083 0.000 1.141 229 T CB -0.366 68.569 68.868 0.112 0.000 0.868 229 T HN 0.426 nan 8.240 nan 0.000 0.444 230 A N 1.931 124.764 122.820 0.023 0.000 1.927 230 A HA -0.269 4.051 4.320 0.000 0.000 0.220 230 A C 2.168 179.755 177.584 0.005 0.000 1.185 230 A CA 2.126 54.171 52.037 0.012 0.000 0.639 230 A CB -0.700 18.304 19.000 0.006 0.000 0.820 230 A HN 0.643 nan 8.150 nan 0.000 0.451 231 E N -0.407 119.791 120.200 -0.004 0.000 2.106 231 E HA -0.107 4.243 4.350 0.000 0.000 0.192 231 E C 1.935 178.532 176.600 -0.006 0.000 0.984 231 E CA 1.006 57.400 56.400 -0.011 0.000 0.806 231 E CB -0.285 29.400 29.700 -0.024 0.000 0.750 231 E HN 0.645 nan 8.360 nan 0.000 0.458 232 L N 0.779 122.003 121.223 0.002 0.000 2.131 232 L HA -0.114 4.226 4.340 0.000 0.000 0.210 232 L C 1.000 177.880 176.870 0.016 0.000 1.092 232 L CA 0.181 55.029 54.840 0.013 0.000 0.759 232 L CB -0.207 41.877 42.059 0.043 0.000 0.903 232 L HN 0.087 nan 8.230 nan 0.000 0.435 236 E N 1.507 121.706 120.200 -0.002 0.000 2.209 236 E HA -0.166 4.184 4.350 0.000 0.000 0.196 236 E C 1.735 178.334 176.600 -0.002 0.000 0.993 236 E CA 1.101 57.498 56.400 -0.004 0.000 0.819 236 E CB 0.157 29.854 29.700 -0.006 0.000 0.745 236 E HN 0.375 nan 8.360 nan 0.000 0.477 237 L N 0.891 122.115 121.223 0.002 0.000 2.049 237 L HA -0.123 4.217 4.340 0.000 0.000 0.203 237 L C 2.542 179.412 176.870 0.001 0.000 1.074 237 L CA 1.568 56.410 54.840 0.003 0.000 0.749 237 L CB -0.559 41.504 42.059 0.007 0.000 0.907 237 L HN 0.113 nan 8.230 nan 0.000 0.439 238 K N 0.172 120.573 120.400 0.001 0.000 2.089 238 K HA -0.276 4.044 4.320 0.000 0.000 0.210 238 K C 1.775 178.375 176.600 -0.001 0.000 1.048 238 K CA 2.171 58.458 56.287 0.000 0.000 0.926 238 K CB -0.045 32.455 32.500 0.000 0.000 0.714 238 K HN 0.429 nan 8.250 nan 0.000 0.448 239 E N 0.264 120.462 120.200 -0.002 0.000 2.017 239 E HA -0.177 4.173 4.350 0.000 0.000 0.193 239 E C 1.977 178.575 176.600 -0.004 0.000 0.997 239 E CA 1.533 57.931 56.400 -0.003 0.000 0.804 239 E CB 0.047 29.744 29.700 -0.005 0.000 0.757 239 E HN 0.284 nan 8.360 nan 0.000 0.448 240 K N 0.584 120.982 120.400 -0.004 0.000 2.280 240 K HA -0.140 4.180 4.320 0.000 0.000 0.202 240 K C 1.909 178.506 176.600 -0.004 0.000 1.047 240 K CA 0.882 57.167 56.287 -0.005 0.000 0.942 240 K CB 0.029 32.526 32.500 -0.005 0.000 0.739 240 K HN 0.212 nan 8.250 nan 0.000 0.457 241 E N 0.498 120.697 120.200 -0.002 0.000 2.060 241 E HA -0.058 4.292 4.350 0.000 0.000 0.189 241 E C 2.025 178.624 176.600 -0.002 0.000 0.974 241 E CA 0.666 57.065 56.400 -0.002 0.000 0.808 241 E CB 0.004 29.704 29.700 -0.000 0.000 0.768 241 E HN 0.259 nan 8.360 nan 0.000 0.453 242 A N 1.513 124.332 122.820 -0.002 0.000 2.121 242 A HA -0.000 4.320 4.320 0.000 0.000 0.218 242 A C 2.229 179.811 177.584 -0.003 0.000 1.154 242 A CA 1.198 53.234 52.037 -0.002 0.000 0.679 242 A CB -0.369 18.630 19.000 -0.002 0.000 0.795 242 A HN 0.233 nan 8.150 nan 0.000 0.458 243 A N -1.540 121.278 122.820 -0.003 0.000 2.239 243 A HA 0.294 4.614 4.320 0.000 0.000 0.209 243 A C 0.630 178.212 177.584 -0.004 0.000 1.171 243 A CA 0.936 52.970 52.037 -0.004 0.000 0.768 243 A CB -0.096 18.901 19.000 -0.005 0.000 0.790 243 A HN 0.422 nan 8.150 nan 0.000 0.478 244 E N 0.000 120.198 120.200 -0.003 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440