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_R 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 40.791 40.800 -0.014 0.000 0.688 10 R N 0.352 120.840 120.500 -0.019 0.000 2.548 10 R HA 0.618 4.958 4.340 0.000 0.000 0.280 10 R C 0.420 176.722 176.300 0.003 0.000 1.061 10 R CA -0.129 55.960 56.100 -0.017 0.000 0.915 10 R CB 1.495 31.757 30.300 -0.063 0.000 1.210 10 R HN 0.447 nan 8.270 nan 0.000 0.442 11 G N 1.293 110.105 108.800 0.020 0.000 2.883 11 G HA2 -0.221 3.739 3.960 0.000 0.000 0.309 11 G HA3 -0.221 3.739 3.960 0.000 0.000 0.309 11 G C 0.477 175.405 174.900 0.046 0.000 1.278 11 G CA 0.766 45.883 45.100 0.028 0.000 1.103 11 G HN 1.019 nan 8.290 nan 0.000 0.676 12 E N -1.985 118.196 120.200 -0.032 0.000 4.809 12 E HA -0.415 3.935 4.350 0.000 0.000 0.177 12 E C 0.775 177.360 176.600 -0.026 0.000 0.994 12 E CA 2.629 59.015 56.400 -0.024 0.000 1.398 12 E CB -0.615 29.071 29.700 -0.022 0.000 1.720 12 E HN 1.942 nan 8.360 nan 0.000 0.335 13 S N -2.211 113.526 115.700 0.062 0.000 2.441 13 S HA 0.159 4.629 4.470 0.000 0.000 0.310 13 S C -0.218 174.294 174.600 -0.146 0.000 0.647 13 S CA 0.048 58.225 58.200 -0.038 0.000 1.476 13 S CB -0.373 62.719 63.200 -0.180 0.000 1.791 13 S HN 0.392 nan 8.310 nan 0.000 0.430 14 D N -0.258 120.087 120.400 -0.091 0.000 5.004 14 D HA 0.146 4.786 4.640 0.000 0.000 0.132 14 D C -1.084 175.155 176.300 -0.102 0.000 0.647 14 D CA 1.000 54.966 54.000 -0.056 0.000 0.939 14 D CB -1.159 39.644 40.800 0.004 0.000 0.696 14 D HN 0.917 nan 8.370 nan 0.000 0.599 15 F N 0.346 120.320 119.950 0.040 0.000 2.596 15 F HA 0.510 5.037 4.527 0.000 0.000 0.311 15 F C 0.207 175.863 175.800 -0.240 0.000 1.116 15 F CA -0.606 57.312 58.000 -0.136 0.000 0.957 15 F CB 1.947 40.898 39.000 -0.081 0.000 1.250 15 F HN 0.266 nan 8.300 nan 0.000 0.444 16 S N 1.867 117.316 115.700 -0.417 0.000 2.645 16 S HA 0.420 4.890 4.470 0.000 0.000 0.266 16 S C -2.233 172.319 174.600 -0.081 0.000 1.258 16 S CA -1.079 56.811 58.200 -0.517 0.000 0.990 16 S CB 1.284 64.003 63.200 -0.801 0.000 0.967 16 S HN 0.398 nan 8.310 nan 0.000 0.556 17 P HA 0.041 nan 4.420 nan 0.000 0.236 17 P C 0.533 177.816 177.300 -0.028 0.000 1.172 17 P CA 0.525 63.635 63.100 0.017 0.000 0.759 17 P CB -0.449 31.283 31.700 0.054 0.000 0.843 18 S N -0.893 114.604 115.700 -0.338 0.000 2.723 18 S HA -0.057 4.413 4.470 0.000 0.000 0.255 18 S C 2.056 176.541 174.600 -0.191 0.000 0.981 18 S CA 0.759 58.843 58.200 -0.193 0.000 0.986 18 S CB -1.749 61.369 63.200 -0.137 0.000 0.770 18 S HN 0.379 nan 8.310 nan 0.000 0.546 19 G N 2.458 111.193 108.800 -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 0.276 175.173 174.900 -0.004 0.000 0.990 19 G CA 0.994 45.993 45.100 -0.167 0.000 0.653 19 G HN 0.981 nan 8.290 nan 0.000 0.576 20 N N 0.268 118.971 118.700 0.006 0.000 2.028 20 N HA 0.026 4.766 4.740 0.000 0.000 0.268 20 N C 0.531 176.042 175.510 0.002 0.000 1.217 20 N CA 0.996 54.048 53.050 0.004 0.000 0.849 20 N CB -0.235 38.253 38.487 0.002 0.000 1.050 20 N HN 1.438 nan 8.380 nan 0.000 0.479 21 L N -1.614 119.538 121.223 -0.119 0.000 3.133 21 L HA -0.287 4.053 4.340 0.000 0.000 0.532 21 L C 0.790 177.492 176.870 -0.281 0.000 1.002 21 L CA 0.204 54.889 54.840 -0.258 0.000 1.276 21 L CB -0.912 41.042 42.059 -0.174 0.000 1.195 21 L HN 0.590 nan 8.230 nan 0.000 0.594 22 F N 0.657 120.448 119.950 -0.265 0.000 2.032 22 F HA -0.323 4.204 4.527 0.000 0.000 0.297 22 F C 2.398 177.721 175.800 -0.795 0.000 1.125 22 F CA 2.054 59.692 58.000 -0.603 0.000 1.202 22 F CB -0.281 38.428 39.000 -0.485 0.000 0.958 22 F HN 0.637 nan 8.300 nan 0.000 0.491 23 Q N 0.241 119.921 119.800 -0.200 0.000 2.197 23 Q HA -0.163 4.177 4.340 0.000 0.000 0.207 23 Q C 2.492 178.383 176.000 -0.182 0.000 0.984 23 Q CA 1.435 57.142 55.803 -0.160 0.000 0.869 23 Q CB -0.886 27.787 28.738 -0.108 0.000 0.906 23 Q HN 0.358 nan 8.270 nan 0.000 0.426 24 V N 1.204 121.026 119.914 -0.153 0.000 2.379 24 V HA -0.181 3.939 4.120 0.000 0.000 0.245 24 V C 2.211 178.273 176.094 -0.053 0.000 1.044 24 V CA 1.485 63.728 62.300 -0.095 0.000 1.036 24 V CB -0.351 31.464 31.823 -0.013 0.000 0.664 24 V HN 0.255 nan 8.190 nan 0.000 0.453 25 E N -0.280 119.862 120.200 -0.097 0.000 2.047 25 E HA -0.174 4.176 4.350 0.000 0.000 0.191 25 E C 2.215 178.889 176.600 0.124 0.000 0.987 25 E CA 1.339 57.729 56.400 -0.016 0.000 0.799 25 E CB -0.437 29.228 29.700 -0.059 0.000 0.752 25 E HN 0.661 nan 8.360 nan 0.000 0.449 26 Y N 1.137 121.469 120.300 0.053 0.000 2.333 26 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 26 Y C 2.703 178.609 175.900 0.010 0.000 1.144 26 Y CA 0.612 58.734 58.100 0.037 0.000 1.228 26 Y CB -1.130 37.351 38.460 0.036 0.000 0.985 26 Y HN -0.013 nan 8.280 nan 0.000 0.542 27 S N -0.163 115.617 115.700 0.133 0.000 2.368 27 S HA -0.125 4.345 4.470 0.000 0.000 0.224 27 S C 2.005 176.647 174.600 0.071 0.000 1.029 27 S CA 0.846 59.082 58.200 0.059 0.000 0.988 27 S CB -0.352 62.838 63.200 -0.016 0.000 0.838 27 S HN 0.233 nan 8.310 nan 0.000 0.462 28 L N 2.076 123.345 121.223 0.077 0.000 2.131 28 L HA 0.030 4.370 4.340 0.000 0.000 0.210 28 L C 2.573 179.490 176.870 0.077 0.000 1.092 28 L CA 1.538 56.426 54.840 0.079 0.000 0.759 28 L CB -0.938 41.168 42.059 0.078 0.000 0.903 28 L HN 0.288 nan 8.230 nan 0.000 0.435 29 E N -0.613 119.643 120.200 0.094 0.000 2.106 29 E HA -0.081 4.269 4.350 0.000 0.000 0.192 29 E C 2.307 178.938 176.600 0.051 0.000 0.984 29 E CA 1.177 57.623 56.400 0.075 0.000 0.806 29 E CB -0.203 29.551 29.700 0.090 0.000 0.750 29 E HN 0.444 nan 8.360 nan 0.000 0.458 30 A N 1.274 124.126 122.820 0.054 0.000 1.969 30 A HA -0.122 4.198 4.320 0.000 0.000 0.218 30 A C 2.110 179.715 177.584 0.034 0.000 1.169 30 A CA 0.798 52.857 52.037 0.037 0.000 0.635 30 A CB -0.308 18.714 19.000 0.038 0.000 0.810 30 A HN 0.111 nan 8.150 nan 0.000 0.445 31 I N 0.073 120.669 120.570 0.044 0.000 2.394 31 I HA -0.168 4.002 4.170 0.000 0.000 0.251 31 I C 2.043 178.176 176.117 0.028 0.000 1.136 31 I CA 1.356 62.681 61.300 0.041 0.000 1.425 31 I CB -1.117 36.920 38.000 0.061 0.000 1.079 31 I HN 0.367 nan 8.210 nan 0.000 0.425 32 K N 0.568 120.984 120.400 0.028 0.000 2.209 32 K HA -0.085 4.235 4.320 0.000 0.000 0.204 32 K C 1.933 178.538 176.600 0.008 0.000 1.048 32 K CA 0.986 57.282 56.287 0.015 0.000 0.940 32 K CB -0.113 32.399 32.500 0.020 0.000 0.729 32 K HN 0.311 nan 8.250 nan 0.000 0.451 33 L N 0.430 121.660 121.223 0.011 0.000 2.478 33 L HA 0.032 4.372 4.340 0.000 0.000 0.223 33 L C 1.369 178.241 176.870 0.004 0.000 1.140 33 L CA -0.270 54.574 54.840 0.006 0.000 0.842 33 L CB -0.494 41.569 42.059 0.007 0.000 0.953 33 L HN 0.112 nan 8.230 nan 0.000 0.452 34 G N -0.491 108.313 108.800 0.006 0.000 2.616 34 G HA2 0.242 4.202 3.960 0.000 0.000 0.268 34 G HA3 0.242 4.202 3.960 0.000 0.000 0.268 34 G C -0.109 174.788 174.900 -0.003 0.000 1.213 34 G CA -0.375 44.727 45.100 0.003 0.000 0.926 34 G HN 0.061 nan 8.290 nan 0.000 0.523 35 S N -0.570 115.127 115.700 -0.004 0.000 2.572 35 S HA 0.266 4.736 4.470 0.000 0.000 0.279 35 S C 0.803 175.394 174.600 -0.015 0.000 1.341 35 S CA -0.241 57.954 58.200 -0.008 0.000 1.043 35 S CB 0.789 63.985 63.200 -0.006 0.000 0.887 35 S HN 0.639 nan 8.310 nan 0.000 0.516 36 T N 2.742 117.284 114.554 -0.020 0.000 2.926 36 T HA 0.498 4.848 4.350 0.000 0.000 0.307 36 T C 0.101 174.782 174.700 -0.032 0.000 1.059 36 T CA -0.244 61.837 62.100 -0.031 0.000 1.122 36 T CB 0.627 69.477 68.868 -0.031 0.000 0.972 36 T HN 0.754 nan 8.240 nan 0.000 0.545 37 A N 2.599 125.391 122.820 -0.046 0.000 2.455 37 A HA 0.783 5.103 4.320 0.000 0.000 0.300 37 A C -1.050 176.495 177.584 -0.065 0.000 1.040 37 A CA -0.748 51.263 52.037 -0.044 0.000 0.697 37 A CB 1.095 20.074 19.000 -0.035 0.000 1.265 37 A HN 0.782 nan 8.150 nan 0.000 0.407 38 I N 1.214 121.751 120.570 -0.054 0.000 2.582 38 I HA 0.648 4.818 4.170 0.000 0.000 0.292 38 I C 0.383 176.472 176.117 -0.046 0.000 1.066 38 I CA -0.654 60.609 61.300 -0.063 0.000 1.053 38 I CB 2.745 40.716 38.000 -0.047 0.000 1.241 38 I HN 0.777 nan 8.210 nan 0.000 0.421 39 G N 6.470 115.237 108.800 -0.055 0.000 2.590 39 G HA2 0.755 4.715 3.960 0.000 0.000 0.310 39 G HA3 0.755 4.715 3.960 0.000 0.000 0.310 39 G C -1.169 173.726 174.900 -0.010 0.000 1.347 39 G CA -0.305 44.782 45.100 -0.022 0.000 0.963 39 G HN 0.288 nan 8.290 nan 0.000 0.494 40 I N 1.468 122.055 120.570 0.029 0.000 2.466 40 I HA 0.551 4.721 4.170 0.000 0.000 0.289 40 I C 0.114 176.295 176.117 0.106 0.000 1.026 40 I CA -1.399 59.953 61.300 0.087 0.000 1.078 40 I CB 1.393 39.467 38.000 0.123 0.000 1.249 40 I HN 0.575 nan 8.210 nan 0.000 0.429 41 A N 5.081 127.991 122.820 0.149 0.000 2.271 41 A HA 0.800 5.120 4.320 0.000 0.000 0.317 41 A C 0.247 177.985 177.584 0.258 0.000 1.245 41 A CA -0.323 51.807 52.037 0.155 0.000 0.857 41 A CB 0.725 19.795 19.000 0.116 0.000 1.175 41 A HN 0.806 nan 8.150 nan 0.000 0.512 42 T N -0.650 113.965 114.554 0.102 0.000 2.883 42 T HA 0.474 4.824 4.350 0.000 0.000 0.284 42 T C 0.459 175.158 174.700 -0.002 0.000 1.041 42 T CA -0.703 61.440 62.100 0.072 0.000 1.007 42 T CB 1.234 70.093 68.868 -0.015 0.000 1.220 42 T HN 0.432 nan 8.240 nan 0.000 0.552 43 K N -0.156 120.266 120.400 0.036 0.000 2.487 43 K HA 0.130 4.450 4.320 0.000 0.000 0.192 43 K C 1.127 177.743 176.600 0.026 0.000 1.027 43 K CA 0.532 56.888 56.287 0.116 0.000 1.054 43 K CB 0.117 32.687 32.500 0.117 0.000 0.824 43 K HN 0.619 nan 8.250 nan 0.000 0.510 44 E N -0.076 120.013 120.200 -0.185 0.000 2.526 44 E HA 0.130 4.480 4.350 0.000 0.000 0.208 44 E C 0.166 176.427 176.600 -0.565 0.000 0.997 44 E CA -0.356 55.912 56.400 -0.221 0.000 0.961 44 E CB 1.117 30.752 29.700 -0.107 0.000 1.030 44 E HN 0.333 nan 8.360 nan 0.000 0.483 45 G N -0.200 107.896 108.800 -1.172 0.000 2.346 45 G HA2 -0.022 3.938 3.960 0.000 0.000 0.294 45 G HA3 -0.022 3.938 3.960 0.000 0.000 0.294 45 G C -1.467 173.138 174.900 -0.492 0.000 1.294 45 G CA -0.884 43.467 45.100 -1.248 0.000 0.962 45 G HN -0.014 nan 8.290 nan 0.000 0.508 46 V N -0.332 119.492 119.914 -0.151 0.000 2.604 46 V HA 0.721 4.841 4.120 0.000 0.000 0.305 46 V C 0.150 176.254 176.094 0.017 0.000 1.043 46 V CA -0.788 61.519 62.300 0.011 0.000 0.888 46 V CB 1.638 33.540 31.823 0.130 0.000 0.995 46 V HN 0.896 nan 8.190 nan 0.000 0.429 47 V N 5.313 125.231 119.914 0.007 0.000 2.547 47 V HA 0.582 4.702 4.120 0.000 0.000 0.299 47 V C -0.716 175.363 176.094 -0.024 0.000 1.040 47 V CA -0.618 61.662 62.300 -0.033 0.000 0.913 47 V CB 1.755 33.559 31.823 -0.033 0.000 0.992 47 V HN 0.591 nan 8.190 nan 0.000 0.449 48 L N 3.598 124.783 121.223 -0.063 0.000 2.406 48 L HA 0.872 5.212 4.340 0.000 0.000 0.272 48 L C 0.239 177.059 176.870 -0.083 0.000 0.980 48 L CA 0.240 55.063 54.840 -0.029 0.000 0.831 48 L CB 1.750 43.842 42.059 0.055 0.000 1.253 48 L HN 0.801 nan 8.230 nan 0.000 0.406 49 G N 2.459 111.224 108.800 -0.060 0.000 2.563 49 G HA2 0.739 4.699 3.960 0.000 0.000 0.302 49 G HA3 0.739 4.699 3.960 0.000 0.000 0.302 49 G C -1.456 173.421 174.900 -0.038 0.000 1.301 49 G CA -0.500 44.561 45.100 -0.065 0.000 0.965 49 G HN 0.652 nan 8.290 nan 0.000 0.480 50 V N -1.483 118.412 119.914 -0.031 0.000 3.159 50 V HA 0.768 4.888 4.120 0.000 0.000 0.308 50 V C -0.615 175.470 176.094 -0.016 0.000 1.190 50 V CA -1.233 61.055 62.300 -0.020 0.000 1.037 50 V CB 2.012 33.829 31.823 -0.010 0.000 1.060 50 V HN 0.842 nan 8.190 nan 0.000 0.437 51 E N 1.222 121.415 120.200 -0.013 0.000 2.081 51 E HA 0.335 4.685 4.350 0.000 0.000 0.281 51 E C 0.335 176.932 176.600 -0.005 0.000 0.986 51 E CA -0.582 55.812 56.400 -0.009 0.000 0.796 51 E CB 1.633 31.327 29.700 -0.010 0.000 1.085 51 E HN 0.711 nan 8.360 nan 0.000 0.398 52 K N 2.767 123.165 120.400 -0.002 0.000 2.001 52 K HA -0.158 4.162 4.320 0.000 0.000 0.214 52 K C 0.508 177.108 176.600 0.001 0.000 1.050 52 K CA 1.518 57.806 56.287 0.001 0.000 0.934 52 K CB -0.110 32.392 32.500 0.003 0.000 0.718 52 K HN 0.664 nan 8.250 nan 0.000 0.443 53 R N -0.713 119.787 120.500 0.000 0.000 3.201 53 R HA -0.185 4.155 4.340 0.000 0.000 0.254 53 R C -1.178 175.123 176.300 0.001 0.000 0.978 53 R CA 0.135 56.235 56.100 0.000 0.000 0.661 53 R CB -1.863 28.436 30.300 -0.001 0.000 1.170 53 R HN 0.319 nan 8.270 nan 0.000 0.430 54 A N 0.749 123.570 122.820 0.002 0.000 2.483 54 A HA 0.179 4.499 4.320 0.000 0.000 0.238 54 A C 1.551 179.136 177.584 0.002 0.000 1.070 54 A CA 0.526 52.564 52.037 0.003 0.000 0.770 54 A CB 0.399 19.401 19.000 0.003 0.000 1.008 54 A HN 0.665 nan 8.150 nan 0.000 0.497 55 T N -1.354 113.201 114.554 0.002 0.000 3.129 55 T HA 0.338 4.688 4.350 0.000 0.000 0.251 55 T C 0.515 175.216 174.700 0.001 0.000 1.117 55 T CA 0.623 62.724 62.100 0.002 0.000 1.034 55 T CB -0.285 68.584 68.868 0.002 0.000 0.968 55 T HN 1.270 nan 8.240 nan 0.000 0.526 56 S N 0.956 116.657 115.700 0.002 0.000 2.543 56 S HA 0.458 4.928 4.470 0.000 0.000 0.274 56 S C -2.501 172.100 174.600 0.002 0.000 1.149 56 S CA -1.073 57.128 58.200 0.002 0.000 0.866 56 S CB 1.980 65.182 63.200 0.002 0.000 1.111 56 S HN -0.067 nan 8.310 nan 0.000 0.457 57 P HA 0.024 nan 4.420 nan 0.000 0.225 57 P C 1.294 178.596 177.300 0.003 0.000 1.148 57 P CA 0.665 63.766 63.100 0.002 0.000 0.779 57 P CB 0.048 31.750 31.700 0.002 0.000 0.780 58 L N -1.042 120.182 121.223 0.003 0.000 2.418 58 L HA 0.068 4.408 4.340 0.000 0.000 0.218 58 L C 1.504 178.376 176.870 0.004 0.000 1.125 58 L CA -0.067 54.775 54.840 0.003 0.000 0.835 58 L CB -0.279 41.782 42.059 0.003 0.000 0.953 58 L HN 0.043 nan 8.230 nan 0.000 0.454 59 L N 2.128 123.353 121.223 0.004 0.000 2.418 59 L HA 0.074 4.414 4.340 0.000 0.000 0.274 59 L C 0.116 176.989 176.870 0.005 0.000 1.135 59 L CA 0.430 55.273 54.840 0.004 0.000 0.870 59 L CB 0.478 42.540 42.059 0.004 0.000 1.154 59 L HN 0.230 nan 8.230 nan 0.000 0.462 60 E N 3.471 123.675 120.200 0.006 0.000 1.881 60 E HA -0.049 4.301 4.350 0.000 0.000 0.264 60 E C 1.442 178.047 176.600 0.008 0.000 1.243 60 E CA 0.287 56.691 56.400 0.007 0.000 0.965 60 E CB 0.435 30.139 29.700 0.007 0.000 1.055 60 E HN 0.778 nan 8.360 nan 0.000 0.412 61 S N 3.144 118.848 115.700 0.007 0.000 2.413 61 S HA -0.250 4.220 4.470 0.000 0.000 0.237 61 S C 1.364 175.970 174.600 0.010 0.000 1.044 61 S CA 1.789 59.993 58.200 0.008 0.000 1.024 61 S CB -0.162 63.043 63.200 0.007 0.000 0.829 61 S HN 0.593 nan 8.310 nan 0.000 0.475 62 D N 1.836 122.243 120.400 0.011 0.000 2.363 62 D HA -0.004 4.636 4.640 0.000 0.000 0.226 62 D C 1.579 177.888 176.300 0.015 0.000 1.020 62 D CA 0.836 54.845 54.000 0.014 0.000 0.892 62 D CB -0.677 40.132 40.800 0.014 0.000 0.900 62 D HN 0.653 nan 8.370 nan 0.000 0.531 63 S N -0.293 115.414 115.700 0.013 0.000 2.634 63 S HA 0.174 4.644 4.470 0.000 0.000 0.221 63 S C 0.632 175.240 174.600 0.013 0.000 0.952 63 S CA -0.736 57.472 58.200 0.013 0.000 0.930 63 S CB -0.738 62.468 63.200 0.011 0.000 0.780 63 S HN 0.199 nan 8.310 nan 0.000 0.498 64 I N 2.320 122.897 120.570 0.013 0.000 2.291 64 I HA 0.305 4.475 4.170 0.000 0.000 0.290 64 I C 0.196 176.322 176.117 0.015 0.000 1.050 64 I CA -0.144 61.163 61.300 0.012 0.000 1.245 64 I CB 0.991 38.997 38.000 0.009 0.000 1.405 64 I HN 0.277 nan 8.210 nan 0.000 0.478 65 E N 7.196 127.405 120.200 0.016 0.000 2.167 65 E HA 0.234 4.584 4.350 0.000 0.000 0.247 65 E C -0.049 176.562 176.600 0.017 0.000 0.961 65 E CA -0.283 56.130 56.400 0.021 0.000 0.797 65 E CB 0.553 30.266 29.700 0.022 0.000 1.182 65 E HN 0.495 nan 8.360 nan 0.000 0.437 66 K N 3.341 123.753 120.400 0.019 0.000 2.387 66 K HA 0.310 4.630 4.320 0.000 0.000 0.203 66 K C -0.144 176.470 176.600 0.024 0.000 1.030 66 K CA 0.046 56.341 56.287 0.013 0.000 1.099 66 K CB 0.707 33.211 32.500 0.007 0.000 0.863 66 K HN 0.434 nan 8.250 nan 0.000 0.529 67 I N 1.936 122.536 120.570 0.050 0.000 2.468 67 I HA 0.173 4.343 4.170 0.000 0.000 0.284 67 I C -0.673 175.524 176.117 0.133 0.000 1.038 67 I CA -1.126 60.234 61.300 0.101 0.000 1.083 67 I CB 1.891 39.973 38.000 0.137 0.000 1.223 67 I HN -0.259 nan 8.210 nan 0.000 0.443 68 V N 1.707 121.647 119.914 0.044 0.000 3.001 68 V HA 0.597 4.717 4.120 0.000 0.000 0.314 68 V C -0.425 175.497 176.094 -0.288 0.000 1.099 68 V CA -0.778 61.511 62.300 -0.020 0.000 0.989 68 V CB 2.018 33.813 31.823 -0.047 0.000 1.040 68 V HN 0.784 nan 8.190 nan 0.000 0.434 69 E N 1.208 121.250 120.200 -0.263 0.000 2.227 69 E HA 0.449 4.799 4.350 0.000 0.000 0.282 69 E C 0.026 176.443 176.600 -0.305 0.000 1.015 69 E CA -0.517 55.580 56.400 -0.506 0.000 0.823 69 E CB 1.590 31.216 29.700 -0.123 0.000 1.081 69 E HN 0.747 nan 8.360 nan 0.000 0.396 70 I N 2.441 122.799 120.570 -0.354 0.000 2.512 70 I HA 0.118 4.288 4.170 0.000 0.000 0.247 70 I C 0.685 176.710 176.117 -0.153 0.000 1.094 70 I CA 0.337 61.502 61.300 -0.225 0.000 1.427 70 I CB 0.216 38.068 38.000 -0.247 0.000 1.149 70 I HN 0.532 nan 8.210 nan 0.000 0.438 71 D N -1.340 118.965 120.400 -0.158 0.000 2.665 71 D HA 0.216 4.856 4.640 0.000 0.000 0.287 71 D C 0.437 176.774 176.300 0.061 0.000 1.266 71 D CA -0.613 53.378 54.000 -0.016 0.000 0.830 71 D CB 1.486 42.318 40.800 0.054 0.000 1.356 71 D HN -0.229 nan 8.370 nan 0.000 0.437 72 R N -0.475 120.139 120.500 0.190 0.000 2.185 72 R HA -0.185 4.155 4.340 0.000 0.000 0.247 72 R C 1.223 177.698 176.300 0.293 0.000 1.159 72 R CA 1.640 57.876 56.100 0.225 0.000 0.988 72 R CB -0.179 30.233 30.300 0.187 0.000 0.871 72 R HN 0.464 nan 8.270 nan 0.000 0.458 73 H N -2.223 116.904 119.070 0.096 0.000 2.594 73 H HA 0.315 4.871 4.556 0.000 0.000 0.279 73 H C -0.065 175.331 175.328 0.113 0.000 1.042 73 H CA -0.265 55.859 56.048 0.128 0.000 1.177 73 H CB 0.063 29.892 29.762 0.111 0.000 1.524 73 H HN 0.058 nan 8.280 nan 0.000 0.537 74 I N 0.688 121.105 120.570 -0.254 0.000 2.607 74 I HA 0.553 4.723 4.170 0.000 0.000 0.290 74 I C -0.185 175.685 176.117 -0.410 0.000 1.129 74 I CA -0.901 60.220 61.300 -0.298 0.000 1.042 74 I CB 2.616 40.349 38.000 -0.445 0.000 1.242 74 I HN 0.250 nan 8.210 nan 0.000 0.421 75 G N 3.347 111.879 108.800 -0.447 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 -1.527 173.150 174.900 -0.371 0.000 1.355 75 G CA -0.701 43.803 45.100 -0.993 0.000 0.903 75 G HN 0.901 nan 8.290 nan 0.000 0.474 76 C N -0.872 118.251 119.300 -0.296 0.000 3.239 76 C HA 0.946 5.406 4.460 0.000 0.000 0.329 76 C C -0.147 174.828 174.990 -0.025 0.000 1.252 76 C CA -0.136 58.828 59.018 -0.090 0.000 1.323 76 C CB 0.974 28.654 27.740 -0.099 0.000 1.663 76 C HN 1.724 nan 8.230 nan 0.000 0.487 77 A N 4.214 127.041 122.820 0.011 0.000 2.356 77 A HA 0.956 5.276 4.320 0.000 0.000 0.323 77 A C -0.392 177.194 177.584 0.003 0.000 1.119 77 A CA -0.540 51.506 52.037 0.016 0.000 0.790 77 A CB 1.336 20.350 19.000 0.023 0.000 1.273 77 A HN 1.686 nan 8.150 nan 0.000 0.452 78 M N -0.042 119.557 119.600 -0.002 0.000 2.761 78 M HA 0.864 5.344 4.480 0.000 0.000 0.305 78 M C -0.571 175.729 176.300 -0.001 0.000 1.235 78 M CA -0.591 54.706 55.300 -0.005 0.000 0.850 78 M CB 2.106 34.694 32.600 -0.020 0.000 1.744 78 M HN 0.680 nan 8.290 nan 0.000 0.480 79 S N 0.014 115.716 115.700 0.005 0.000 2.626 79 S HA 0.781 5.251 4.470 0.000 0.000 0.275 79 S C -0.536 174.073 174.600 0.015 0.000 1.175 79 S CA 0.551 58.754 58.200 0.005 0.000 0.982 79 S CB 1.147 64.345 63.200 -0.003 0.000 1.093 79 S HN 1.729 nan 8.310 nan 0.000 0.472 80 G N 3.108 111.916 108.800 0.013 0.000 2.295 80 G HA2 -0.026 3.934 3.960 0.000 0.000 0.195 80 G HA3 -0.026 3.934 3.960 0.000 0.000 0.195 80 G C -1.234 173.677 174.900 0.018 0.000 1.269 80 G CA -0.583 44.529 45.100 0.020 0.000 1.170 80 G HN 1.050 nan 8.290 nan 0.000 0.511 81 L N 2.611 123.850 121.223 0.026 0.000 2.505 81 L HA 0.166 4.506 4.340 0.000 0.000 0.275 81 L C 2.410 179.293 176.870 0.021 0.000 1.264 81 L CA 0.522 55.378 54.840 0.026 0.000 1.148 81 L CB -0.369 41.713 42.059 0.038 0.000 1.377 81 L HN 0.866 nan 8.230 nan 0.000 0.442 82 T N -1.771 112.789 114.554 0.010 0.000 2.822 82 T HA -0.265 4.085 4.350 0.000 0.000 0.270 82 T C 1.874 176.574 174.700 -0.000 0.000 1.064 82 T CA 1.107 63.207 62.100 -0.000 0.000 1.131 82 T CB 0.004 68.872 68.868 -0.000 0.000 0.858 82 T HN 0.612 nan 8.240 nan 0.000 0.483 83 A N 2.245 125.072 122.820 0.012 0.000 1.933 83 A HA -0.082 4.238 4.320 0.000 0.000 0.218 83 A C 2.069 179.670 177.584 0.028 0.000 1.175 83 A CA 1.585 53.632 52.037 0.018 0.000 0.628 83 A CB -0.728 18.287 19.000 0.024 0.000 0.814 83 A HN 0.450 nan 8.150 nan 0.000 0.444 84 D N 0.023 120.451 120.400 0.047 0.000 2.309 84 D HA 0.028 4.668 4.640 0.000 0.000 0.212 84 D C 1.826 178.107 176.300 -0.031 0.000 0.968 84 D CA 1.152 55.213 54.000 0.100 0.000 0.882 84 D CB -0.169 40.744 40.800 0.187 0.000 0.918 84 D HN 0.467 nan 8.370 nan 0.000 0.503 85 A N 0.318 123.088 122.820 -0.083 0.000 2.169 85 A HA -0.025 4.295 4.320 0.000 0.000 0.212 85 A C 1.987 179.494 177.584 -0.129 0.000 1.153 85 A CA 0.224 52.158 52.037 -0.171 0.000 0.756 85 A CB 0.035 18.962 19.000 -0.122 0.000 0.813 85 A HN -0.061 nan 8.150 nan 0.000 0.471 86 R N 1.109 121.573 120.500 -0.060 0.000 2.080 86 R HA -0.143 4.197 4.340 0.000 0.000 0.236 86 R C 2.516 178.796 176.300 -0.032 0.000 1.137 86 R CA 1.982 58.062 56.100 -0.034 0.000 0.943 86 R CB -1.502 28.795 30.300 -0.004 0.000 0.846 86 R HN 0.691 nan 8.270 nan 0.000 0.431 87 S N 0.345 116.038 115.700 -0.012 0.000 2.423 87 S HA -0.095 4.375 4.470 0.000 0.000 0.231 87 S C 2.146 176.734 174.600 -0.020 0.000 1.014 87 S CA 1.097 59.311 58.200 0.023 0.000 0.965 87 S CB -0.257 63.003 63.200 0.101 0.000 0.785 87 S HN 0.205 nan 8.310 nan 0.000 0.495 88 M N 0.736 120.233 119.600 -0.171 0.000 2.132 88 M HA 0.005 4.485 4.480 0.000 0.000 0.263 88 M C 1.943 178.184 176.300 -0.098 0.000 1.065 88 M CA 1.229 56.384 55.300 -0.242 0.000 1.122 88 M CB -0.533 31.772 32.600 -0.492 0.000 1.365 88 M HN 0.281 nan 8.290 nan 0.000 0.411 89 I N 0.328 120.840 120.570 -0.097 0.000 2.202 89 I HA -0.223 3.947 4.170 0.000 0.000 0.242 89 I C 2.401 178.494 176.117 -0.039 0.000 1.091 89 I CA 1.552 62.807 61.300 -0.074 0.000 1.368 89 I CB -1.399 36.557 38.000 -0.074 0.000 1.058 89 I HN 0.293 nan 8.210 nan 0.000 0.410 90 E N 1.011 121.202 120.200 -0.016 0.000 2.049 90 E HA -0.317 4.033 4.350 0.000 0.000 0.198 90 E C 2.320 178.928 176.600 0.014 0.000 1.007 90 E CA 2.066 58.467 56.400 0.001 0.000 0.809 90 E CB -0.529 29.183 29.700 0.020 0.000 0.749 90 E HN 0.585 nan 8.360 nan 0.000 0.450 91 H N -0.616 118.428 119.070 -0.043 0.000 2.387 91 H HA -0.024 4.532 4.556 0.000 0.000 0.299 91 H C 1.765 177.060 175.328 -0.054 0.000 1.099 91 H CA 2.207 58.235 56.048 -0.034 0.000 1.315 91 H CB -0.310 29.440 29.762 -0.021 0.000 1.380 91 H HN 0.248 nan 8.280 nan 0.000 0.513 92 A N 0.843 123.678 122.820 0.025 0.000 1.877 92 A HA -0.157 4.163 4.320 0.000 0.000 0.216 92 A C 2.434 179.951 177.584 -0.112 0.000 1.186 92 A CA 1.624 53.630 52.037 -0.052 0.000 0.620 92 A CB -0.459 18.504 19.000 -0.062 0.000 0.822 92 A HN 0.503 nan 8.150 nan 0.000 0.443 93 R N -1.054 119.389 120.500 -0.095 0.000 2.075 93 R HA -0.072 4.268 4.340 0.000 0.000 0.232 93 R C 2.289 178.532 176.300 -0.096 0.000 1.126 93 R CA 1.781 57.828 56.100 -0.088 0.000 0.963 93 R CB -0.791 29.469 30.300 -0.067 0.000 0.858 93 R HN 0.494 nan 8.270 nan 0.000 0.435 94 T N 0.943 115.425 114.554 -0.119 0.000 2.746 94 T HA -0.145 4.205 4.350 0.000 0.000 0.267 94 T C 1.927 176.527 174.700 -0.166 0.000 1.039 94 T CA 1.408 63.427 62.100 -0.136 0.000 1.142 94 T CB -0.237 68.546 68.868 -0.142 0.000 0.866 94 T HN 0.394 nan 8.240 nan 0.000 0.444 95 A N 1.569 124.254 122.820 -0.225 0.000 1.858 95 A HA 0.104 4.424 4.320 0.000 0.000 0.216 95 A C 2.665 180.208 177.584 -0.068 0.000 1.190 95 A CA 1.989 53.917 52.037 -0.180 0.000 0.617 95 A CB -1.278 17.588 19.000 -0.224 0.000 0.827 95 A HN 0.505 nan 8.150 nan 0.000 0.443 96 A N -0.575 122.207 122.820 -0.065 0.000 1.851 96 A HA -0.072 4.248 4.320 0.000 0.000 0.216 96 A C 2.271 179.874 177.584 0.032 0.000 1.195 96 A CA 2.103 54.141 52.037 0.001 0.000 0.622 96 A CB -1.206 17.784 19.000 -0.018 0.000 0.831 96 A HN 0.461 nan 8.150 nan 0.000 0.444 97 V N -0.322 119.579 119.914 -0.022 0.000 2.255 97 V HA -0.262 3.858 4.120 0.000 0.000 0.247 97 V C 2.765 178.801 176.094 -0.098 0.000 1.051 97 V CA 2.580 64.856 62.300 -0.040 0.000 1.018 97 V CB -1.381 30.406 31.823 -0.060 0.000 0.641 97 V HN 0.631 nan 8.190 nan 0.000 0.445 98 T N -1.207 113.249 114.554 -0.163 0.000 2.720 98 T HA -0.299 4.051 4.350 0.000 0.000 0.268 98 T C 1.843 176.318 174.700 -0.374 0.000 1.037 98 T CA 2.238 64.121 62.100 -0.361 0.000 1.144 98 T CB -0.425 68.237 68.868 -0.343 0.000 0.864 98 T HN 0.741 nan 8.240 nan 0.000 0.444 99 H N 1.439 120.423 119.070 -0.143 0.000 2.387 99 H HA -0.033 4.523 4.556 0.000 0.000 0.299 99 H C 2.389 177.770 175.328 0.087 0.000 1.099 99 H CA 1.755 57.843 56.048 0.068 0.000 1.315 99 H CB -0.176 29.657 29.762 0.118 0.000 1.380 99 H HN 0.250 nan 8.280 nan 0.000 0.513 100 N N 0.229 118.997 118.700 0.112 0.000 2.188 100 N HA -0.143 4.596 4.740 0.000 0.000 0.184 100 N C 2.046 177.534 175.510 -0.037 0.000 1.018 100 N CA 1.139 54.235 53.050 0.077 0.000 0.858 100 N CB -0.169 38.357 38.487 0.064 0.000 0.989 100 N HN 0.427 nan 8.380 nan 0.000 0.426 101 L N 0.661 121.796 121.223 -0.147 0.000 2.083 101 L HA -0.110 4.230 4.340 0.000 0.000 0.209 101 L C 1.728 178.533 176.870 -0.108 0.000 1.083 101 L CA 1.557 56.298 54.840 -0.165 0.000 0.752 101 L CB -0.912 40.983 42.059 -0.273 0.000 0.899 101 L HN 0.131 nan 8.230 nan 0.000 0.433 102 Y N -1.769 118.370 120.300 -0.267 0.000 2.314 102 Y HA -0.042 4.508 4.550 0.000 0.000 0.294 102 Y C 1.715 177.214 175.900 -0.669 0.000 1.119 102 Y CA 0.777 58.559 58.100 -0.530 0.000 1.179 102 Y CB -0.763 37.211 38.460 -0.809 0.000 1.025 102 Y HN 0.223 nan 8.280 nan 0.000 0.541 103 Y N -0.740 119.517 120.300 -0.073 0.000 2.481 103 Y HA 0.209 4.759 4.550 0.000 0.000 0.247 103 Y C 0.343 176.222 175.900 -0.034 0.000 1.151 103 Y CA -0.332 57.710 58.100 -0.098 0.000 1.238 103 Y CB 0.375 38.690 38.460 -0.242 0.000 1.179 103 Y HN -0.044 nan 8.280 nan 0.000 0.524 104 D N 2.195 122.645 120.400 0.084 0.000 2.689 104 D HA -0.218 4.422 4.640 0.000 0.000 0.237 104 D C -0.218 176.136 176.300 0.090 0.000 1.148 104 D CA 1.635 55.675 54.000 0.067 0.000 0.656 104 D CB -0.732 40.097 40.800 0.050 0.000 1.050 104 D HN 0.755 nan 8.370 nan 0.000 0.426 105 E N -1.687 118.590 120.200 0.128 0.000 2.442 105 E HA 0.482 4.832 4.350 0.000 0.000 0.278 105 E C -1.466 175.217 176.600 0.138 0.000 1.082 105 E CA -1.111 55.359 56.400 0.116 0.000 0.861 105 E CB 0.440 30.224 29.700 0.139 0.000 1.462 105 E HN -0.104 nan 8.360 nan 0.000 0.458 106 D N 0.922 121.331 120.400 0.016 0.000 2.210 106 D HA 0.318 4.958 4.640 0.000 0.000 0.249 106 D C -0.456 175.810 176.300 -0.057 0.000 1.078 106 D CA -0.365 53.567 54.000 -0.114 0.000 0.875 106 D CB 1.303 41.803 40.800 -0.499 0.000 1.175 106 D HN 0.434 nan 8.370 nan 0.000 0.440 107 I N 2.016 122.563 120.570 -0.038 0.000 2.556 107 I HA 0.013 4.183 4.170 0.000 0.000 0.284 107 I C 0.291 176.360 176.117 -0.080 0.000 1.114 107 I CA -0.281 60.802 61.300 -0.361 0.000 1.418 107 I CB 0.210 38.016 38.000 -0.324 0.000 1.394 107 I HN 0.182 nan 8.210 nan 0.000 0.552 108 N N 5.080 123.670 118.700 -0.184 0.000 2.458 108 N HA -0.008 4.732 4.740 0.000 0.000 0.258 108 N C 1.198 176.662 175.510 -0.076 0.000 1.219 108 N CA -0.459 52.545 53.050 -0.076 0.000 0.902 108 N CB 1.328 39.760 38.487 -0.091 0.000 1.076 108 N HN 0.488 nan 8.380 nan 0.000 0.455 109 V N 2.003 121.912 119.914 -0.008 0.000 2.317 109 V HA -0.287 3.833 4.120 0.000 0.000 0.251 109 V C 2.272 178.252 176.094 -0.190 0.000 1.065 109 V CA 1.720 64.004 62.300 -0.026 0.000 1.049 109 V CB -0.520 31.401 31.823 0.164 0.000 0.651 109 V HN 0.787 nan 8.190 nan 0.000 0.450 110 E N -0.019 120.085 120.200 -0.160 0.000 2.072 110 E HA -0.177 4.173 4.350 0.000 0.000 0.191 110 E C 2.421 178.760 176.600 -0.434 0.000 0.985 110 E CA 1.517 57.651 56.400 -0.442 0.000 0.801 110 E CB -0.042 29.631 29.700 -0.046 0.000 0.750 110 E HN 0.621 nan 8.360 nan 0.000 0.452 111 S N 1.400 116.950 115.700 -0.251 0.000 2.368 111 S HA -0.128 4.342 4.470 0.000 0.000 0.225 111 S C 1.841 176.290 174.600 -0.251 0.000 1.030 111 S CA 0.738 58.809 58.200 -0.215 0.000 0.999 111 S CB -0.298 62.795 63.200 -0.178 0.000 0.844 111 S HN 0.328 nan 8.310 nan 0.000 0.459 112 L N 1.820 122.887 121.223 -0.260 0.000 2.046 112 L HA -0.116 4.224 4.340 0.000 0.000 0.208 112 L C 2.009 178.695 176.870 -0.308 0.000 1.077 112 L CA 1.953 56.653 54.840 -0.233 0.000 0.747 112 L CB -1.858 40.073 42.059 -0.214 0.000 0.896 112 L HN 0.296 nan 8.230 nan 0.000 0.432 113 T N -0.179 114.073 114.554 -0.504 0.000 2.737 113 T HA -0.221 4.129 4.350 0.000 0.000 0.265 113 T C 1.727 175.961 174.700 -0.776 0.000 1.038 113 T CA 1.643 63.325 62.100 -0.697 0.000 1.144 113 T CB -0.146 68.028 68.868 -1.158 0.000 0.866 113 T HN 0.290 nan 8.240 nan 0.000 0.434 114 Q N 1.317 120.602 119.800 -0.858 0.000 2.152 114 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 114 Q C 2.391 178.249 176.000 -0.237 0.000 0.985 114 Q CA 1.959 57.420 55.803 -0.569 0.000 0.863 114 Q CB -0.827 27.734 28.738 -0.295 0.000 0.904 114 Q HN 0.449 nan 8.270 nan 0.000 0.422 115 S N -1.567 114.032 115.700 -0.169 0.000 2.355 115 S HA -0.090 4.380 4.470 0.000 0.000 0.222 115 S C 1.842 176.467 174.600 0.041 0.000 1.031 115 S CA 1.238 59.448 58.200 0.016 0.000 0.993 115 S CB -0.386 62.852 63.200 0.062 0.000 0.859 115 S HN 0.299 nan 8.310 nan 0.000 0.453 116 V N 1.246 121.132 119.914 -0.046 0.000 2.343 116 V HA -0.213 3.907 4.120 0.000 0.000 0.247 116 V C 2.604 178.633 176.094 -0.108 0.000 1.051 116 V CA 1.920 64.167 62.300 -0.090 0.000 1.036 116 V CB -1.006 30.745 31.823 -0.119 0.000 0.654 116 V HN 0.676 nan 8.190 nan 0.000 0.451 117 C N -0.012 119.224 119.300 -0.106 0.000 2.432 117 C HA -0.103 4.357 4.460 0.000 0.000 0.282 117 C C 2.326 177.333 174.990 0.029 0.000 1.388 117 C CA 0.417 59.432 59.018 -0.005 0.000 1.777 117 C CB -1.212 26.554 27.740 0.043 0.000 1.882 117 C HN 0.580 nan 8.230 nan 0.000 0.520 118 D N 0.965 121.359 120.400 -0.011 0.000 2.264 118 D HA -0.046 4.594 4.640 0.000 0.000 0.208 118 D C 1.991 178.289 176.300 -0.004 0.000 0.966 118 D CA 0.926 54.929 54.000 0.005 0.000 0.864 118 D CB -0.183 40.625 40.800 0.013 0.000 0.933 118 D HN 0.487 nan 8.370 nan 0.000 0.499 119 L N 0.160 121.366 121.223 -0.029 0.000 2.162 119 L HA 0.035 4.375 4.340 0.000 0.000 0.205 119 L C 2.518 179.475 176.870 0.145 0.000 1.086 119 L CA 0.573 55.432 54.840 0.031 0.000 0.778 119 L CB -0.573 41.517 42.059 0.052 0.000 0.928 119 L HN -0.070 nan 8.230 nan 0.000 0.446 120 A N 1.279 124.235 122.820 0.227 0.000 1.883 120 A HA -0.286 4.034 4.320 0.000 0.000 0.226 120 A C 2.034 179.765 177.584 0.245 0.000 1.512 120 A CA 2.211 54.405 52.037 0.262 0.000 0.738 120 A CB -1.199 17.929 19.000 0.214 0.000 0.848 120 A HN 0.417 nan 8.150 nan 0.000 0.477 121 L N -0.701 120.635 121.223 0.189 0.000 2.627 121 L HA 0.030 4.370 4.340 0.000 0.000 0.233 121 L C 1.031 177.804 176.870 -0.161 0.000 1.144 121 L CA -0.043 54.862 54.840 0.108 0.000 0.892 121 L CB -0.319 41.722 42.059 -0.030 0.000 1.039 121 L HN 0.316 nan 8.230 nan 0.000 0.442 122 R N 1.222 121.715 120.500 -0.012 0.000 4.902 122 R HA 0.125 4.465 4.340 0.000 0.000 0.201 122 R C -0.475 175.802 176.300 -0.039 0.000 2.020 122 R CA 0.004 56.059 56.100 -0.075 0.000 1.674 122 R CB -0.548 29.733 30.300 -0.032 0.000 1.349 122 R HN 0.159 nan 8.270 nan 0.000 0.813 126 R N 2.407 122.879 120.500 -0.046 0.000 2.609 126 R HA 0.158 4.498 4.340 0.000 0.000 0.271 126 R C -0.241 176.036 176.300 -0.039 0.000 1.403 126 R CA -0.483 55.584 56.100 -0.056 0.000 1.138 126 R CB -0.070 30.163 30.300 -0.112 0.000 1.142 126 R HN 0.136 nan 8.270 nan 0.000 0.559 127 L N 4.138 125.349 121.223 -0.020 0.000 2.397 127 L HA 0.405 4.745 4.340 0.000 0.000 0.263 127 L C -0.907 175.958 176.870 -0.009 0.000 1.136 127 L CA -0.202 54.632 54.840 -0.010 0.000 1.019 127 L CB 0.349 42.405 42.059 -0.004 0.000 1.352 127 L HN 0.712 nan 8.230 nan 0.000 0.420 128 M N 1.944 121.541 119.600 -0.004 0.000 2.234 128 M HA 0.183 4.663 4.480 0.000 0.000 0.267 128 M C 0.784 177.094 176.300 0.016 0.000 1.022 128 M CA -0.125 55.162 55.300 -0.021 0.000 0.993 128 M CB 2.172 34.729 32.600 -0.072 0.000 1.836 128 M HN 0.520 nan 8.290 nan 0.000 0.479 129 S N 4.502 120.198 115.700 -0.006 0.000 2.419 129 S HA -0.010 4.460 4.470 0.000 0.000 0.233 129 S C 0.543 175.144 174.600 0.002 0.000 1.016 129 S CA 0.794 58.999 58.200 0.009 0.000 0.974 129 S CB -0.064 63.133 63.200 -0.006 0.000 0.786 129 S HN 0.809 nan 8.310 nan 0.000 0.492 130 R N -0.629 119.820 120.500 -0.086 0.000 2.781 130 R HA 0.699 5.039 4.340 0.000 0.000 0.269 130 R C -3.623 172.385 176.300 -0.486 0.000 1.025 130 R CA -2.276 53.683 56.100 -0.235 0.000 0.914 130 R CB 0.102 30.302 30.300 -0.165 0.000 1.236 130 R HN -0.017 nan 8.270 nan 0.000 0.465 131 P HA 0.154 nan 4.420 nan 0.000 0.275 131 P C -0.884 176.164 177.300 -0.421 0.000 1.266 131 P CA -0.346 62.249 63.100 -0.842 0.000 0.793 131 P CB 0.302 31.465 31.700 -0.896 0.000 1.074 132 F N -0.547 119.310 119.950 -0.155 0.000 2.459 132 F HA 0.332 4.859 4.527 0.000 0.000 0.346 132 F C 1.805 177.562 175.800 -0.072 0.000 1.128 132 F CA 0.153 58.104 58.000 -0.081 0.000 1.268 132 F CB 0.271 39.244 39.000 -0.046 0.000 1.161 132 F HN 0.281 nan 8.300 nan 0.000 0.583 133 G N 2.037 110.935 108.800 0.162 0.000 3.949 133 G HA2 0.409 4.369 3.960 0.000 0.000 0.295 133 G HA3 0.409 4.369 3.960 0.000 0.000 0.295 133 G C -1.185 173.763 174.900 0.079 0.000 1.286 133 G CA -0.088 45.063 45.100 0.084 0.000 1.171 133 G HN 0.490 nan 8.290 nan 0.000 0.586 134 V N -0.340 119.628 119.914 0.091 0.000 2.932 134 V HA 0.820 4.940 4.120 0.000 0.000 0.307 134 V C -0.883 175.239 176.094 0.046 0.000 1.147 134 V CA -0.531 61.797 62.300 0.047 0.000 0.951 134 V CB 1.940 33.766 31.823 0.003 0.000 1.031 134 V HN 0.526 nan 8.190 nan 0.000 0.426 135 A N 6.260 129.117 122.820 0.061 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 0.079 0.000 1.133 135 A CA -0.691 51.408 52.037 0.104 0.000 0.836 135 A CB 1.278 20.402 19.000 0.207 0.000 1.190 135 A HN 0.921 nan 8.150 nan 0.000 0.492 136 L N 0.618 121.906 121.223 0.110 0.000 2.388 136 L HA 0.499 4.839 4.340 0.000 0.000 0.264 136 L C -1.120 175.840 176.870 0.150 0.000 0.998 136 L CA -0.431 54.455 54.840 0.076 0.000 0.817 136 L CB 2.051 44.111 42.059 0.001 0.000 1.338 136 L HN 0.562 nan 8.230 nan 0.000 0.414 137 L N 3.986 125.266 121.223 0.095 0.000 2.295 137 L HA 0.522 4.862 4.340 0.000 0.000 0.281 137 L C -0.668 176.259 176.870 0.095 0.000 1.018 137 L CA -0.264 54.643 54.840 0.111 0.000 0.841 137 L CB 1.445 43.532 42.059 0.047 0.000 1.218 137 L HN 0.446 nan 8.230 nan 0.000 0.424 138 I N 3.237 123.896 120.570 0.147 0.000 2.321 138 I HA 0.601 4.771 4.170 0.000 0.000 0.291 138 I C 0.215 176.445 176.117 0.188 0.000 0.998 138 I CA -0.160 61.208 61.300 0.114 0.000 1.227 138 I CB 1.653 39.698 38.000 0.075 0.000 1.368 138 I HN 0.591 nan 8.210 nan 0.000 0.466 139 A N 4.605 127.500 122.820 0.125 0.000 2.414 139 A HA 0.984 5.304 4.320 0.000 0.000 0.306 139 A C -0.261 177.418 177.584 0.158 0.000 1.054 139 A CA -0.336 51.801 52.037 0.166 0.000 0.724 139 A CB 1.787 20.883 19.000 0.160 0.000 1.267 139 A HN 0.855 nan 8.150 nan 0.000 0.418 140 G N 0.277 109.203 108.800 0.211 0.000 2.494 140 G HA2 0.552 4.512 3.960 0.000 0.000 0.308 140 G HA3 0.552 4.512 3.960 0.000 0.000 0.308 140 G C -1.741 173.337 174.900 0.297 0.000 1.263 140 G CA -0.331 44.898 45.100 0.216 0.000 0.840 140 G HN 1.180 nan 8.290 nan 0.000 0.479 141 H N 0.268 119.422 119.070 0.140 0.000 2.930 141 H HA 0.618 5.174 4.556 0.000 0.000 0.371 141 H C -1.855 173.513 175.328 0.067 0.000 1.169 141 H CA -0.096 55.952 56.048 0.000 0.000 1.157 141 H CB 2.653 32.278 29.762 -0.228 0.000 1.789 141 H HN 0.790 nan 8.280 nan 0.000 0.547 142 D N 1.735 121.756 120.400 -0.632 0.000 2.837 142 D HA 0.335 4.975 4.640 0.000 0.000 0.220 142 D C 0.529 176.537 176.300 -0.488 0.000 1.236 142 D CA -0.169 53.636 54.000 -0.325 0.000 0.838 142 D CB 1.062 41.812 40.800 -0.085 0.000 1.647 142 D HN 0.503 nan 8.370 nan 0.000 0.486 143 A N 1.908 124.600 122.820 -0.214 0.000 1.997 143 A HA -0.238 4.082 4.320 0.000 0.000 0.221 143 A C 1.234 178.749 177.584 -0.115 0.000 1.172 143 A CA 2.082 54.048 52.037 -0.119 0.000 0.645 143 A CB -0.918 18.062 19.000 -0.034 0.000 0.813 143 A HN 0.725 nan 8.150 nan 0.000 0.454 144 D N -1.405 118.930 120.400 -0.109 0.000 2.363 144 D HA 0.347 4.987 4.640 0.000 0.000 0.226 144 D C 1.019 177.279 176.300 -0.067 0.000 1.020 144 D CA 0.870 54.830 54.000 -0.067 0.000 0.892 144 D CB 0.208 40.980 40.800 -0.046 0.000 0.900 144 D HN 0.522 nan 8.370 nan 0.000 0.531 145 G N -0.987 107.655 108.800 -0.264 0.000 2.871 145 G HA2 0.281 4.241 3.960 0.000 0.000 0.282 145 G HA3 0.281 4.241 3.960 0.000 0.000 0.282 145 G C -1.425 173.309 174.900 -0.277 0.000 1.212 145 G CA -0.907 43.958 45.100 -0.390 0.000 0.812 145 G HN -0.049 nan 8.290 nan 0.000 0.547 146 Y N 1.319 121.729 120.300 0.182 0.000 2.620 146 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 146 Y C 0.958 176.909 175.900 0.086 0.000 1.186 146 Y CA 0.676 58.893 58.100 0.195 0.000 1.467 146 Y CB 0.537 39.123 38.460 0.209 0.000 1.262 146 Y HN 0.255 nan 8.280 nan 0.000 0.550 147 Q N 2.300 122.234 119.800 0.223 0.000 2.389 147 Q HA 0.650 4.990 4.340 0.000 0.000 0.277 147 Q C -1.869 174.144 176.000 0.023 0.000 1.082 147 Q CA -1.201 54.629 55.803 0.044 0.000 0.810 147 Q CB 2.938 31.698 28.738 0.036 0.000 1.374 147 Q HN 0.540 nan 8.270 nan 0.000 0.422 148 L N 1.675 122.793 121.223 -0.175 0.000 2.409 148 L HA 0.690 5.030 4.340 0.000 0.000 0.272 148 L C -2.014 174.722 176.870 -0.223 0.000 0.980 148 L CA -0.173 54.627 54.840 -0.066 0.000 0.826 148 L CB 1.170 43.227 42.059 -0.003 0.000 1.268 148 L HN 0.552 nan 8.230 nan 0.000 0.407 149 F N 3.129 123.195 119.950 0.193 0.000 2.576 149 F HA 0.457 4.984 4.527 0.000 0.000 0.313 149 F C -0.389 175.593 175.800 0.303 0.000 1.078 149 F CA -0.547 57.619 58.000 0.276 0.000 0.921 149 F CB 1.772 40.898 39.000 0.210 0.000 1.232 149 F HN 0.527 nan 8.300 nan 0.000 0.459 150 H N 1.783 121.150 119.070 0.494 0.000 2.638 150 H HA 0.758 5.314 4.556 0.000 0.000 0.317 150 H C -1.518 174.019 175.328 0.348 0.000 1.006 150 H CA -0.820 55.410 56.048 0.304 0.000 1.222 150 H CB 1.149 31.043 29.762 0.221 0.000 1.419 150 H HN 0.787 nan 8.280 nan 0.000 0.489 151 A N 5.632 128.526 122.820 0.124 0.000 2.258 151 A HA 0.315 4.635 4.320 0.000 0.000 0.316 151 A C -0.328 177.209 177.584 -0.078 0.000 1.279 151 A CA -0.733 51.321 52.037 0.027 0.000 0.876 151 A CB 0.667 19.685 19.000 0.030 0.000 1.170 151 A HN 0.870 nan 8.150 nan 0.000 0.520 152 E N 2.793 122.928 120.200 -0.109 0.000 2.239 152 E HA 0.317 4.667 4.350 0.000 0.000 0.261 152 E C -2.003 174.637 176.600 0.067 0.000 1.016 152 E CA -1.928 54.448 56.400 -0.039 0.000 0.882 152 E CB 0.897 30.560 29.700 -0.062 0.000 1.190 152 E HN 0.343 nan 8.360 nan 0.000 0.415 153 P HA -0.088 nan 4.420 nan 0.000 0.239 153 P C 0.832 178.204 177.300 0.120 0.000 1.184 153 P CA 0.771 63.953 63.100 0.137 0.000 0.760 153 P CB 0.133 31.886 31.700 0.089 0.000 0.884 154 S N -2.073 113.691 115.700 0.107 0.000 2.528 154 S HA 0.234 4.704 4.470 0.000 0.000 0.219 154 S C 1.783 176.464 174.600 0.135 0.000 0.985 154 S CA 0.669 58.941 58.200 0.120 0.000 0.914 154 S CB -0.934 62.321 63.200 0.092 0.000 0.776 154 S HN 0.249 nan 8.310 nan 0.000 0.526 155 G N 1.123 110.006 108.800 0.138 0.000 2.213 155 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 155 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 155 G C 0.306 175.306 174.900 0.167 0.000 0.991 155 G CA 0.309 45.495 45.100 0.142 0.000 0.629 155 G HN 1.257 nan 8.290 nan 0.000 0.517 156 T N -0.522 114.112 114.554 0.134 0.000 2.913 156 T HA 0.738 5.088 4.350 0.000 0.000 0.287 156 T C -0.204 174.610 174.700 0.190 0.000 1.008 156 T CA 0.012 62.173 62.100 0.102 0.000 1.067 156 T CB 1.621 70.517 68.868 0.045 0.000 0.996 156 T HN 1.537 nan 8.240 nan 0.000 0.513 157 F N -0.270 119.686 119.950 0.009 0.000 2.581 157 F HA 0.743 5.271 4.527 0.000 0.000 0.311 157 F C -1.816 174.074 175.800 0.150 0.000 1.113 157 F CA -1.713 56.333 58.000 0.077 0.000 0.935 157 F CB 1.043 40.055 39.000 0.020 0.000 1.232 157 F HN 0.577 nan 8.300 nan 0.000 0.445 158 Y N 1.815 122.279 120.300 0.273 0.000 2.509 158 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 158 Y C -0.188 175.907 175.900 0.325 0.000 1.038 158 Y CA -0.983 57.217 58.100 0.167 0.000 1.089 158 Y CB 2.031 40.570 38.460 0.131 0.000 1.241 158 Y HN 0.769 nan 8.280 nan 0.000 0.468 159 R N 2.274 122.886 120.500 0.185 0.000 2.407 159 R HA 0.466 4.806 4.340 0.000 0.000 0.303 159 R C -1.938 174.247 176.300 -0.191 0.000 0.981 159 R CA -0.303 55.730 56.100 -0.112 0.000 0.905 159 R CB 0.651 30.770 30.300 -0.301 0.000 1.099 159 R HN 0.709 nan 8.270 nan 0.000 0.459 160 Y N 1.355 121.562 120.300 -0.155 0.000 2.605 160 Y HA 0.269 4.819 4.550 0.000 0.000 0.343 160 Y C 0.614 176.351 175.900 -0.271 0.000 1.036 160 Y CA -0.752 57.242 58.100 -0.178 0.000 1.065 160 Y CB 2.335 40.717 38.460 -0.131 0.000 1.288 160 Y HN 0.654 nan 8.280 nan 0.000 0.481 161 N N 0.479 119.023 118.700 -0.260 0.000 2.402 161 N HA 0.389 5.129 4.740 0.000 0.000 0.174 161 N C -0.630 174.614 175.510 -0.443 0.000 1.027 161 N CA 0.605 53.325 53.050 -0.548 0.000 0.891 161 N CB 0.552 38.147 38.487 -1.487 0.000 1.016 161 N HN 0.549 nan 8.380 nan 0.000 0.439 162 A N 0.269 122.898 122.820 -0.318 0.000 2.574 162 A HA 0.729 5.049 4.320 0.000 0.000 0.297 162 A C -1.482 176.006 177.584 -0.161 0.000 1.062 162 A CA -0.507 51.424 52.037 -0.178 0.000 0.686 162 A CB 1.764 20.670 19.000 -0.156 0.000 1.285 162 A HN -0.011 nan 8.150 nan 0.000 0.403 163 K N 0.278 120.544 120.400 -0.224 0.000 2.572 163 K HA 0.763 5.083 4.320 0.000 0.000 0.263 163 K C -1.436 174.976 176.600 -0.312 0.000 0.932 163 K CA 0.474 56.501 56.287 -0.434 0.000 0.838 163 K CB 1.986 34.001 32.500 -0.809 0.000 1.366 163 K HN 1.782 nan 8.250 nan 0.000 0.425 164 A N 4.068 126.695 122.820 -0.321 0.000 2.371 164 A HA 0.855 5.175 4.320 0.000 0.000 0.311 164 A C -0.909 176.516 177.584 -0.266 0.000 1.068 164 A CA -0.766 51.136 52.037 -0.224 0.000 0.744 164 A CB 0.328 19.241 19.000 -0.144 0.000 1.239 164 A HN 0.785 nan 8.150 nan 0.000 0.435 165 I N -0.785 119.661 120.570 -0.206 0.000 2.769 165 I HA 0.960 5.130 4.170 0.000 0.000 0.298 165 I C 0.194 176.255 176.117 -0.093 0.000 1.128 165 I CA -0.272 60.918 61.300 -0.183 0.000 1.031 165 I CB 2.244 40.123 38.000 -0.201 0.000 1.235 165 I HN 1.714 nan 8.210 nan 0.000 0.423 166 G N 3.207 111.971 108.800 -0.060 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 0.314 175.197 174.900 -0.028 0.000 1.270 166 G CA 0.090 45.171 45.100 -0.032 0.000 0.992 166 G HN 1.510 nan 8.290 nan 0.000 0.499 167 S N -0.875 114.814 115.700 -0.018 0.000 2.401 167 S HA -0.077 4.393 4.470 0.000 0.000 0.236 167 S C 2.298 176.886 174.600 -0.019 0.000 1.058 167 S CA 2.627 60.818 58.200 -0.014 0.000 1.151 167 S CB -0.910 62.283 63.200 -0.011 0.000 1.049 167 S HN 2.382 nan 8.310 nan 0.000 0.432 168 G N 0.845 109.631 108.800 -0.024 0.000 3.440 168 G HA2 0.353 4.313 3.960 0.000 0.000 0.263 168 G HA3 0.353 4.313 3.960 0.000 0.000 0.263 168 G C 1.197 176.075 174.900 -0.038 0.000 1.236 168 G CA 0.426 45.511 45.100 -0.026 0.000 0.927 168 G HN 0.730 nan 8.290 nan 0.000 0.530 169 S N 1.371 117.041 115.700 -0.049 0.000 2.370 169 S HA -0.201 4.269 4.470 0.000 0.000 0.226 169 S C 2.116 176.677 174.600 -0.065 0.000 1.033 169 S CA 1.550 59.706 58.200 -0.074 0.000 1.011 169 S CB -0.218 62.924 63.200 -0.097 0.000 0.852 169 S HN 0.531 nan 8.310 nan 0.000 0.457 170 E N 2.494 122.668 120.200 -0.044 0.000 2.051 170 E HA -0.090 4.260 4.350 0.000 0.000 0.192 170 E C 2.218 178.802 176.600 -0.027 0.000 0.991 170 E CA 1.613 57.993 56.400 -0.033 0.000 0.799 170 E CB -1.501 28.187 29.700 -0.020 0.000 0.748 170 E HN 0.567 nan 8.360 nan 0.000 0.449 171 G N 1.378 110.164 108.800 -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 1.877 176.766 174.900 -0.019 0.000 1.174 171 G CA 1.721 46.812 45.100 -0.016 0.000 0.780 171 G HN 0.510 nan 8.290 nan 0.000 0.537 172 A N 0.067 122.870 122.820 -0.028 0.000 1.933 172 A HA -0.103 4.217 4.320 0.000 0.000 0.218 172 A C 2.314 179.878 177.584 -0.034 0.000 1.175 172 A CA 2.315 54.334 52.037 -0.030 0.000 0.628 172 A CB -0.451 18.524 19.000 -0.042 0.000 0.814 172 A HN 0.396 nan 8.150 nan 0.000 0.444 173 Q N -0.095 119.675 119.800 -0.049 0.000 2.020 173 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 173 Q C 2.163 178.152 176.000 -0.018 0.000 0.982 173 Q CA 2.332 58.103 55.803 -0.053 0.000 0.838 173 Q CB -0.747 27.951 28.738 -0.068 0.000 0.899 173 Q HN 0.560 nan 8.270 nan 0.000 0.423 174 A N 0.052 122.865 122.820 -0.011 0.000 1.917 174 A HA -0.263 4.057 4.320 0.000 0.000 0.219 174 A C 2.061 179.654 177.584 0.014 0.000 1.182 174 A CA 1.989 54.028 52.037 0.003 0.000 0.633 174 A CB -0.815 18.185 19.000 0.001 0.000 0.819 174 A HN 0.466 nan 8.150 nan 0.000 0.448 175 E N 0.092 120.297 120.200 0.010 0.000 2.038 175 E HA -0.145 4.205 4.350 0.000 0.000 0.195 175 E C 1.883 178.506 176.600 0.038 0.000 1.000 175 E CA 1.399 57.810 56.400 0.019 0.000 0.803 175 E CB -0.432 29.274 29.700 0.010 0.000 0.750 175 E HN 0.597 nan 8.360 nan 0.000 0.448 176 L N 0.076 121.320 121.223 0.035 0.000 2.127 176 L HA -0.188 4.152 4.340 0.000 0.000 0.211 176 L C 2.392 179.326 176.870 0.108 0.000 1.089 176 L CA 0.400 55.282 54.840 0.069 0.000 0.757 176 L CB -0.464 41.610 42.059 0.026 0.000 0.899 176 L HN 0.278 nan 8.230 nan 0.000 0.434 177 L N 0.278 121.544 121.223 0.070 0.000 2.013 177 L HA -0.250 4.090 4.340 0.000 0.000 0.212 177 L C 2.382 179.321 176.870 0.115 0.000 1.073 177 L CA 1.974 56.864 54.840 0.083 0.000 0.753 177 L CB -1.167 40.921 42.059 0.048 0.000 0.890 177 L HN 0.435 nan 8.230 nan 0.000 0.432 178 N N -0.335 118.416 118.700 0.086 0.000 2.092 178 N HA -0.143 4.597 4.740 0.000 0.000 0.189 178 N C 1.562 177.124 175.510 0.086 0.000 1.040 178 N CA 1.012 54.107 53.050 0.075 0.000 0.845 178 N CB -0.269 38.245 38.487 0.046 0.000 1.017 178 N HN 0.321 nan 8.380 nan 0.000 0.426 179 E N 0.304 120.555 120.200 0.085 0.000 2.160 179 E HA -0.161 4.189 4.350 0.000 0.000 0.195 179 E C 0.837 177.489 176.600 0.086 0.000 0.991 179 E CA 0.451 56.893 56.400 0.071 0.000 0.810 179 E CB -0.265 29.474 29.700 0.066 0.000 0.742 179 E HN 0.404 nan 8.360 nan 0.000 0.466 185 T N -1.408 113.099 114.554 -0.078 0.000 2.952 185 T HA 0.414 4.764 4.350 0.000 0.000 0.286 185 T C 0.641 175.316 174.700 -0.042 0.000 1.024 185 T CA -0.683 61.385 62.100 -0.054 0.000 1.029 185 T CB 1.598 70.440 68.868 -0.043 0.000 1.094 185 T HN 0.484 nan 8.240 nan 0.000 0.515 186 L N 0.941 122.139 121.223 -0.041 0.000 2.079 186 L HA 0.036 4.376 4.340 0.000 0.000 0.210 186 L C 2.536 179.407 176.870 0.002 0.000 1.081 186 L CA 1.816 56.639 54.840 -0.027 0.000 0.752 186 L CB -0.810 41.230 42.059 -0.032 0.000 0.896 186 L HN 0.724 nan 8.230 nan 0.000 0.433 187 K N -0.467 119.930 120.400 -0.004 0.000 2.057 187 K HA -0.161 4.159 4.320 0.000 0.000 0.206 187 K C 1.950 178.553 176.600 0.004 0.000 1.050 187 K CA 1.686 57.975 56.287 0.004 0.000 0.935 187 K CB -0.105 32.389 32.500 -0.010 0.000 0.715 187 K HN 0.523 nan 8.250 nan 0.000 0.439 188 E N 0.364 120.557 120.200 -0.012 0.000 2.110 188 E HA -0.166 4.184 4.350 0.000 0.000 0.193 188 E C 1.961 178.560 176.600 -0.001 0.000 0.988 188 E CA 0.972 57.363 56.400 -0.016 0.000 0.804 188 E CB -0.040 29.636 29.700 -0.040 0.000 0.745 188 E HN 0.282 nan 8.360 nan 0.000 0.458 189 A N 1.547 124.371 122.820 0.007 0.000 1.872 189 A HA -0.206 4.114 4.320 0.000 0.000 0.214 189 A C 1.932 179.535 177.584 0.032 0.000 1.187 189 A CA 1.234 53.289 52.037 0.030 0.000 0.614 189 A CB -0.344 18.677 19.000 0.035 0.000 0.826 189 A HN 0.135 nan 8.150 nan 0.000 0.442 190 E N -0.394 119.829 120.200 0.038 0.000 2.033 190 E HA -0.230 4.120 4.350 0.000 0.000 0.199 190 E C 1.893 178.518 176.600 0.042 0.000 1.011 190 E CA 1.380 57.815 56.400 0.058 0.000 0.815 190 E CB -0.344 29.424 29.700 0.115 0.000 0.755 190 E HN 0.376 nan 8.360 nan 0.000 0.451 191 L N 0.638 121.881 121.223 0.033 0.000 1.989 191 L HA -0.192 4.148 4.340 0.000 0.000 0.211 191 L C 2.383 179.264 176.870 0.018 0.000 1.071 191 L CA 1.306 56.159 54.840 0.023 0.000 0.749 191 L CB -1.037 41.029 42.059 0.013 0.000 0.890 191 L HN 0.220 nan 8.230 nan 0.000 0.431 192 L N -1.038 120.197 121.223 0.019 0.000 2.043 192 L HA -0.185 4.155 4.340 0.000 0.000 0.212 192 L C 2.446 179.329 176.870 0.022 0.000 1.075 192 L CA 1.600 56.454 54.840 0.023 0.000 0.752 192 L CB -0.720 41.359 42.059 0.034 0.000 0.891 192 L HN 0.062 nan 8.230 nan 0.000 0.432 193 V N -0.982 118.944 119.914 0.019 0.000 2.307 193 V HA -0.245 3.875 4.120 0.000 0.000 0.245 193 V C 2.505 178.600 176.094 0.002 0.000 1.045 193 V CA 1.358 63.662 62.300 0.007 0.000 1.024 193 V CB -0.570 31.249 31.823 -0.005 0.000 0.651 193 V HN 0.370 nan 8.190 nan 0.000 0.449 194 L N 0.231 121.458 121.223 0.007 0.000 2.083 194 L HA -0.166 4.174 4.340 0.000 0.000 0.209 194 L C 2.381 179.254 176.870 0.006 0.000 1.083 194 L CA 1.916 56.761 54.840 0.008 0.000 0.752 194 L CB -1.037 41.032 42.059 0.018 0.000 0.899 194 L HN 0.340 nan 8.230 nan 0.000 0.433 195 K N -0.256 120.148 120.400 0.008 0.000 1.985 195 K HA -0.163 4.157 4.320 0.000 0.000 0.210 195 K C 2.134 178.736 176.600 0.003 0.000 1.047 195 K CA 1.758 58.048 56.287 0.006 0.000 0.932 195 K CB -0.210 32.295 32.500 0.008 0.000 0.716 195 K HN 0.289 nan 8.250 nan 0.000 0.439 196 I N 1.486 122.058 120.570 0.003 0.000 2.286 196 I HA -0.282 3.888 4.170 0.000 0.000 0.248 196 I C 2.356 178.468 176.117 -0.007 0.000 1.115 196 I CA 0.884 62.183 61.300 -0.001 0.000 1.392 196 I CB -0.214 37.786 38.000 -0.001 0.000 1.065 196 I HN 0.202 nan 8.210 nan 0.000 0.418 197 L N 0.759 121.977 121.223 -0.008 0.000 2.042 197 L HA -0.258 4.082 4.340 0.000 0.000 0.210 197 L C 2.691 179.557 176.870 -0.007 0.000 1.076 197 L CA 1.558 56.392 54.840 -0.011 0.000 0.749 197 L CB -0.491 41.562 42.059 -0.011 0.000 0.893 197 L HN 0.262 nan 8.230 nan 0.000 0.432 198 K N -0.187 120.211 120.400 -0.003 0.000 2.097 198 K HA -0.218 4.102 4.320 0.000 0.000 0.206 198 K C 2.082 178.680 176.600 -0.003 0.000 1.049 198 K CA 1.391 57.677 56.287 -0.002 0.000 0.933 198 K CB 0.042 32.542 32.500 0.000 0.000 0.717 198 K HN 0.400 nan 8.250 nan 0.000 0.442 199 Q N 0.068 119.866 119.800 -0.003 0.000 2.079 199 Q HA -0.129 4.211 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 1.833 57.634 55.803 -0.003 0.000 0.840 199 Q CB -0.029 28.707 28.738 -0.003 0.000 0.898 199 Q HN 0.374 nan 8.270 nan 0.000 0.430 200 V N -2.589 117.320 119.914 -0.008 0.000 2.878 200 V HA 0.067 4.187 4.120 0.000 0.000 0.250 200 V C 1.181 177.270 176.094 -0.009 0.000 1.075 200 V CA 0.309 62.603 62.300 -0.010 0.000 1.096 200 V CB -0.375 31.439 31.823 -0.015 0.000 0.724 200 V HN 0.157 nan 8.190 nan 0.000 0.467 201 M N 1.916 121.511 119.600 -0.008 0.000 2.252 201 M HA 0.165 4.645 4.480 0.000 0.000 0.348 201 M C 0.645 176.943 176.300 -0.005 0.000 1.334 201 M CA 0.462 55.758 55.300 -0.006 0.000 1.071 201 M CB 0.294 32.890 32.600 -0.005 0.000 1.763 201 M HN 0.366 nan 8.290 nan 0.000 0.452 206 K N 1.933 122.333 120.400 -0.000 0.000 2.310 206 K HA 0.254 4.574 4.320 0.000 0.000 0.290 206 K C 0.155 176.756 176.600 0.001 0.000 1.077 206 K CA -0.314 55.973 56.287 0.000 0.000 0.922 206 K CB 0.252 32.752 32.500 0.001 0.000 1.057 206 K HN 0.576 nan 8.250 nan 0.000 0.479 207 L N 5.928 127.152 121.223 0.001 0.000 2.660 207 L HA -0.076 4.264 4.340 0.000 0.000 0.272 207 L C -0.284 176.589 176.870 0.004 0.000 1.194 207 L CA 0.456 55.297 54.840 0.002 0.000 0.945 207 L CB 0.036 42.096 42.059 0.002 0.000 1.212 207 L HN 0.825 nan 8.230 nan 0.000 0.490 208 D N 3.986 124.389 120.400 0.005 0.000 2.801 208 D HA 0.176 4.816 4.640 0.000 0.000 0.277 208 D C -0.871 175.435 176.300 0.010 0.000 1.125 208 D CA -0.618 53.386 54.000 0.007 0.000 1.102 208 D CB 0.461 41.264 40.800 0.005 0.000 1.400 208 D HN 0.463 nan 8.370 nan 0.000 0.601 209 E N 0.616 120.823 120.200 0.012 0.000 1.932 209 E HA 0.440 4.790 4.350 0.000 0.000 0.259 209 E C -0.040 176.569 176.600 0.014 0.000 1.099 209 E CA -0.494 55.916 56.400 0.016 0.000 0.970 209 E CB -0.544 29.168 29.700 0.019 0.000 1.143 209 E HN 0.791 nan 8.360 nan 0.000 0.441 210 A N 2.786 125.608 122.820 0.003 0.000 2.767 210 A HA -0.251 4.069 4.320 0.000 0.000 0.612 210 A C -0.160 177.424 177.584 0.000 0.000 1.827 210 A CA 1.269 53.306 52.037 -0.000 0.000 2.094 210 A CB -0.532 18.468 19.000 -0.000 0.000 2.079 210 A HN 0.852 nan 8.150 nan 0.000 0.585 211 Q N 0.597 120.390 119.800 -0.011 0.000 2.331 211 Q HA 0.766 5.106 4.340 0.000 0.000 0.272 211 Q C -1.265 174.695 176.000 -0.067 0.000 1.062 211 Q CA -0.820 54.971 55.803 -0.020 0.000 0.806 211 Q CB 1.346 30.077 28.738 -0.012 0.000 1.312 211 Q HN 0.857 nan 8.270 nan 0.000 0.431 212 L N 1.698 122.850 121.223 -0.117 0.000 2.304 212 L HA 0.789 5.129 4.340 0.000 0.000 0.268 212 L C -0.474 176.031 176.870 -0.609 0.000 1.010 212 L CA -0.616 54.038 54.840 -0.310 0.000 0.813 212 L CB 2.119 44.002 42.059 -0.293 0.000 1.315 212 L HN 0.971 nan 8.230 nan 0.000 0.445 213 S N -0.302 114.882 115.700 -0.860 0.000 2.633 213 S HA 0.608 5.078 4.470 0.000 0.000 0.271 213 S C -1.042 173.174 174.600 -0.641 0.000 1.112 213 S CA -0.826 56.839 58.200 -0.892 0.000 0.828 213 S CB 1.198 64.090 63.200 -0.513 0.000 1.086 213 S HN 1.030 nan 8.310 nan 0.000 0.461 214 C N 1.014 120.042 119.300 -0.453 0.000 3.332 214 C HA 0.917 5.377 4.460 0.000 0.000 0.329 214 C C -1.571 173.394 174.990 -0.041 0.000 1.434 214 C CA -0.698 58.234 59.018 -0.142 0.000 1.314 214 C CB 0.907 28.641 27.740 -0.010 0.000 1.664 214 C HN 1.306 nan 8.230 nan 0.000 0.457 215 I N 2.914 123.556 120.570 0.121 0.000 2.548 215 I HA 0.695 4.865 4.170 0.000 0.000 0.287 215 I C -0.546 175.734 176.117 0.273 0.000 1.103 215 I CA 0.265 61.714 61.300 0.248 0.000 1.049 215 I CB 1.796 40.027 38.000 0.385 0.000 1.232 215 I HN 1.220 nan 8.210 nan 0.000 0.429 216 T N 3.132 117.838 114.554 0.254 0.000 2.893 216 T HA 0.378 4.728 4.350 0.000 0.000 0.293 216 T C 0.846 175.663 174.700 0.195 0.000 1.027 216 T CA -0.758 61.518 62.100 0.294 0.000 0.988 216 T CB 2.431 71.378 68.868 0.132 0.000 1.043 216 T HN 0.739 nan 8.240 nan 0.000 0.461 217 K N 1.098 121.535 120.400 0.061 0.000 2.089 217 K HA -0.284 4.036 4.320 0.000 0.000 0.210 217 K C 2.084 178.653 176.600 -0.052 0.000 1.048 217 K CA 1.994 58.125 56.287 -0.260 0.000 0.926 217 K CB -0.124 32.028 32.500 -0.580 0.000 0.714 217 K HN 0.772 nan 8.250 nan 0.000 0.448 218 Q N -0.043 119.762 119.800 0.008 0.000 2.046 218 Q HA -0.160 4.180 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 2.226 58.042 55.803 0.021 0.000 0.836 218 Q CB 0.220 28.974 28.738 0.026 0.000 0.896 218 Q HN 0.453 nan 8.270 nan 0.000 0.428 219 D N -1.262 119.172 120.400 0.057 0.000 2.469 219 D HA 0.274 4.914 4.640 0.000 0.000 0.215 219 D C 0.289 176.646 176.300 0.095 0.000 1.154 219 D CA 0.539 54.577 54.000 0.062 0.000 0.832 219 D CB 1.043 41.870 40.800 0.045 0.000 1.008 219 D HN 0.457 nan 8.370 nan 0.000 0.506 220 G N 1.427 110.304 108.800 0.127 0.000 2.601 220 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 220 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 220 G C -0.408 174.628 174.900 0.227 0.000 1.294 220 G CA -0.520 44.697 45.100 0.194 0.000 0.912 220 G HN 0.286 nan 8.290 nan 0.000 0.574 221 F N 2.151 122.164 119.950 0.105 0.000 2.438 221 F HA 0.670 5.197 4.527 0.000 0.000 0.356 221 F C 0.332 176.179 175.800 0.079 0.000 1.099 221 F CA -0.298 57.752 58.000 0.085 0.000 1.185 221 F CB 0.747 39.783 39.000 0.060 0.000 1.115 221 F HN 0.345 nan 8.300 nan 0.000 0.526 222 K N 7.798 127.838 120.400 -0.599 0.000 2.427 222 K HA 0.448 4.768 4.320 0.000 0.000 0.252 222 K C -1.099 175.153 176.600 -0.580 0.000 0.931 222 K CA -0.592 55.452 56.287 -0.405 0.000 0.793 222 K CB 2.509 34.967 32.500 -0.071 0.000 1.211 222 K HN 0.664 nan 8.250 nan 0.000 0.426 223 I N 3.458 123.825 120.570 -0.338 0.000 2.312 223 I HA 0.244 4.414 4.170 0.000 0.000 0.290 223 I C 0.111 176.258 176.117 0.051 0.000 1.008 223 I CA -0.789 60.380 61.300 -0.218 0.000 1.226 223 I CB 0.496 38.445 38.000 -0.086 0.000 1.371 223 I HN 0.372 nan 8.210 nan 0.000 0.468 224 Y N 5.162 125.385 120.300 -0.127 0.000 2.620 224 Y HA -0.032 4.518 4.550 0.000 0.000 0.330 224 Y C 0.957 176.826 175.900 -0.051 0.000 1.186 224 Y CA -1.130 56.922 58.100 -0.080 0.000 1.467 224 Y CB 0.404 38.824 38.460 -0.066 0.000 1.262 224 Y HN 0.573 nan 8.280 nan 0.000 0.550 225 D N 2.509 122.972 120.400 0.106 0.000 2.339 225 D HA -0.026 4.614 4.640 0.000 0.000 0.245 225 D C 0.191 176.522 176.300 0.051 0.000 1.115 225 D CA -0.310 53.722 54.000 0.054 0.000 0.917 225 D CB 0.745 41.557 40.800 0.021 0.000 1.192 225 D HN 0.650 nan 8.370 nan 0.000 0.428 226 N N 0.746 119.468 118.700 0.037 0.000 2.073 226 N HA -0.275 4.465 4.740 0.000 0.000 0.199 226 N C 1.157 176.680 175.510 0.021 0.000 1.023 226 N CA 1.773 54.842 53.050 0.030 0.000 0.880 226 N CB -0.090 38.409 38.487 0.020 0.000 1.052 226 N HN 0.509 nan 8.380 nan 0.000 0.449 227 E N 0.981 121.185 120.200 0.008 0.000 2.070 227 E HA -0.215 4.135 4.350 0.000 0.000 0.197 227 E C 1.842 178.434 176.600 -0.014 0.000 1.004 227 E CA 1.177 57.575 56.400 -0.004 0.000 0.805 227 E CB -0.120 29.573 29.700 -0.012 0.000 0.744 227 E HN 0.327 nan 8.360 nan 0.000 0.451 228 K N -0.140 120.244 120.400 -0.027 0.000 2.032 228 K HA -0.148 4.172 4.320 0.000 0.000 0.209 228 K C 1.984 178.568 176.600 -0.028 0.000 1.048 228 K CA 1.837 58.084 56.287 -0.068 0.000 0.927 228 K CB -0.174 32.234 32.500 -0.154 0.000 0.712 228 K HN 0.105 nan 8.250 nan 0.000 0.441 229 T N 0.802 115.381 114.554 0.043 0.000 2.737 229 T HA -0.087 4.263 4.350 0.000 0.000 0.265 229 T C 1.884 176.608 174.700 0.041 0.000 1.038 229 T CA 1.191 63.343 62.100 0.087 0.000 1.144 229 T CB -0.377 68.559 68.868 0.113 0.000 0.866 229 T HN 0.428 nan 8.240 nan 0.000 0.434 230 A N 1.925 124.760 122.820 0.024 0.000 1.927 230 A HA -0.269 4.051 4.320 0.000 0.000 0.220 230 A C 2.167 179.755 177.584 0.006 0.000 1.185 230 A CA 2.133 54.177 52.037 0.013 0.000 0.639 230 A CB -0.703 18.301 19.000 0.007 0.000 0.820 230 A HN 0.645 nan 8.150 nan 0.000 0.451 231 E N -0.407 119.792 120.200 -0.002 0.000 2.106 231 E HA -0.105 4.245 4.350 0.000 0.000 0.192 231 E C 1.933 178.530 176.600 -0.004 0.000 0.984 231 E CA 0.999 57.394 56.400 -0.009 0.000 0.806 231 E CB -0.284 29.402 29.700 -0.023 0.000 0.750 231 E HN 0.645 nan 8.360 nan 0.000 0.458 232 L N 0.984 122.210 121.223 0.005 0.000 2.131 232 L HA -0.083 4.257 4.340 0.000 0.000 0.210 232 L C 1.508 178.388 176.870 0.017 0.000 1.092 232 L CA 0.437 55.287 54.840 0.016 0.000 0.759 232 L CB -0.227 41.860 42.059 0.046 0.000 0.903 232 L HN 0.087 nan 8.230 nan 0.000 0.435 236 E N 1.512 121.711 120.200 -0.002 0.000 2.209 236 E HA -0.171 4.179 4.350 0.000 0.000 0.196 236 E C 1.742 178.341 176.600 -0.001 0.000 0.993 236 E CA 1.134 57.532 56.400 -0.003 0.000 0.819 236 E CB 0.150 29.847 29.700 -0.005 0.000 0.745 236 E HN 0.376 nan 8.360 nan 0.000 0.477 237 L N 0.917 122.142 121.223 0.002 0.000 2.034 237 L HA -0.127 4.213 4.340 0.000 0.000 0.203 237 L C 2.543 179.413 176.870 0.001 0.000 1.074 237 L CA 1.611 56.453 54.840 0.003 0.000 0.748 237 L CB -0.581 41.482 42.059 0.007 0.000 0.905 237 L HN 0.117 nan 8.230 nan 0.000 0.439 238 K N 0.165 120.566 120.400 0.001 0.000 2.089 238 K HA -0.279 4.041 4.320 0.000 0.000 0.210 238 K C 1.775 178.374 176.600 -0.001 0.000 1.048 238 K CA 2.197 58.484 56.287 0.000 0.000 0.926 238 K CB -0.050 32.450 32.500 0.000 0.000 0.714 238 K HN 0.432 nan 8.250 nan 0.000 0.448 239 E N 0.251 120.450 120.200 -0.002 0.000 2.017 239 E HA -0.176 4.174 4.350 0.000 0.000 0.193 239 E C 1.978 178.576 176.600 -0.003 0.000 0.997 239 E CA 1.530 57.929 56.400 -0.003 0.000 0.804 239 E CB 0.047 29.745 29.700 -0.004 0.000 0.757 239 E HN 0.286 nan 8.360 nan 0.000 0.448 240 K N 0.586 120.984 120.400 -0.004 0.000 2.280 240 K HA -0.140 4.180 4.320 0.000 0.000 0.202 240 K C 1.908 178.506 176.600 -0.003 0.000 1.047 240 K CA 0.887 57.171 56.287 -0.004 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 0.485 120.684 120.200 -0.002 0.000 2.060 241 E HA -0.057 4.293 4.350 0.000 0.000 0.189 241 E C 2.017 178.616 176.600 -0.002 0.000 0.974 241 E CA 0.664 57.063 56.400 -0.002 0.000 0.808 241 E CB 0.010 29.709 29.700 -0.000 0.000 0.768 241 E HN 0.260 nan 8.360 nan 0.000 0.453 242 A N 1.499 124.318 122.820 -0.002 0.000 2.121 242 A HA 0.008 4.328 4.320 0.000 0.000 0.218 242 A C 2.223 179.806 177.584 -0.003 0.000 1.154 242 A CA 1.178 53.214 52.037 -0.002 0.000 0.679 242 A CB -0.357 18.642 19.000 -0.002 0.000 0.795 242 A HN 0.231 nan 8.150 nan 0.000 0.458 243 A N -1.508 121.310 122.820 -0.003 0.000 2.239 243 A HA 0.298 4.618 4.320 0.000 0.000 0.209 243 A C 0.622 178.204 177.584 -0.004 0.000 1.171 243 A CA 0.916 52.951 52.037 -0.004 0.000 0.768 243 A CB -0.097 18.900 19.000 -0.005 0.000 0.790 243 A HN 0.420 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