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 1kho_1_A DATA FIRST_RESID 1 DATA SEQUENCE WDGKADGTGT HAMIATQGVT ILENDLSSNE PEVIRNNLEI LKQNMHDLQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDTDNNFTK DSKWYLSYSI PDTAESQIRK DATA SEQUENCE FSALARYEWK RGNYKQATFY LGEAMHYFGD ADTPYHAANV TAVDSPGHVK DATA SEQUENCE FETFAEDRKD QYKINTTGSK TNDAFYSNIL TNEDFNSWSK EFARSFAKTA DATA SEQUENCE KDLYYSHANM SCSWDEWDYA AKVALANSQK GTSGYIYRFL HDVSDGKDSS DATA SEQUENCE ANKNVNELVA YITTGGEKYA GTDDYMYFGI KTKDGQTQEW TMDNPGNDFM DATA SEQUENCE TGSQDTYTFK LKDKNLKIDD IQNMWIRKSK YTEFGDDYKP ANIKVIANGN DATA SEQUENCE VVLNKDINEW ISGNSTYNIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.383 176.519 -0.227 0.000 1.175 1 W CA 0.000 57.067 57.345 -0.464 0.000 1.226 1 W CB 0.000 28.930 29.460 -0.883 0.000 1.126 2 D N 0.492 120.990 120.400 0.163 0.000 2.329 2 D HA 0.613 5.254 4.640 0.001 0.000 0.246 2 D C 0.257 176.685 176.300 0.215 0.000 1.111 2 D CA 0.424 54.520 54.000 0.158 0.000 0.941 2 D CB 1.411 42.281 40.800 0.117 0.000 1.169 2 D HN 0.596 nan 8.370 nan 0.000 0.441 3 G N 0.005 108.964 108.800 0.265 0.000 2.673 3 G HA2 0.509 4.470 3.960 0.001 0.000 0.292 3 G HA3 0.509 4.470 3.960 0.001 0.000 0.292 3 G C -1.282 173.810 174.900 0.319 0.000 1.450 3 G CA -0.751 44.525 45.100 0.293 0.000 0.837 3 G HN 0.236 nan 8.290 nan 0.000 0.505 4 K N 0.116 120.627 120.400 0.185 0.000 2.318 4 K HA 0.594 4.914 4.320 0.001 0.000 0.249 4 K C 1.029 177.499 176.600 -0.217 0.000 0.942 4 K CA -0.382 55.910 56.287 0.008 0.000 0.808 4 K CB 2.531 35.026 32.500 -0.009 0.000 1.189 4 K HN 0.508 nan 8.250 nan 0.000 0.428 5 A N 1.645 124.031 122.820 -0.723 0.000 2.032 5 A HA -0.203 4.117 4.320 0.001 0.000 0.221 5 A C 1.224 178.706 177.584 -0.170 0.000 1.165 5 A CA 2.213 53.924 52.037 -0.543 0.000 0.645 5 A CB -0.593 18.004 19.000 -0.671 0.000 0.807 5 A HN 0.857 nan 8.150 nan 0.000 0.453 6 D N -1.693 118.634 120.400 -0.121 0.000 2.352 6 D HA 0.263 4.904 4.640 0.001 0.000 0.232 6 D C 1.055 177.352 176.300 -0.005 0.000 1.055 6 D CA 0.734 54.716 54.000 -0.030 0.000 0.891 6 D CB -0.922 39.873 40.800 -0.007 0.000 0.897 6 D HN 0.876 nan 8.370 nan 0.000 0.529 7 G N 0.020 108.807 108.800 -0.022 0.000 2.171 7 G HA2 -0.202 3.759 3.960 0.001 0.000 0.238 7 G HA3 -0.202 3.759 3.960 0.001 0.000 0.238 7 G C 0.252 175.163 174.900 0.017 0.000 1.039 7 G CA 0.455 45.547 45.100 -0.014 0.000 0.759 7 G HN 0.843 nan 8.290 nan 0.000 0.501 8 T N -2.758 111.811 114.554 0.024 0.000 2.907 8 T HA 1.043 5.393 4.350 0.001 0.000 0.290 8 T C 0.589 175.314 174.700 0.042 0.000 1.066 8 T CA 0.252 62.369 62.100 0.027 0.000 1.012 8 T CB 2.658 71.537 68.868 0.018 0.000 1.184 8 T HN 2.358 nan 8.240 nan 0.000 0.522 9 G N 0.107 108.922 108.800 0.025 0.000 2.462 9 G HA2 0.042 4.002 3.960 0.001 0.000 0.685 9 G HA3 0.042 4.002 3.960 0.001 0.000 0.685 9 G C 0.474 175.366 174.900 -0.012 0.000 1.295 9 G CA 0.072 45.187 45.100 0.025 0.000 0.941 9 G HN 1.006 nan 8.290 nan 0.000 0.554 10 T N 0.239 114.756 114.554 -0.061 0.000 2.653 10 T HA -0.219 4.132 4.350 0.001 0.000 0.268 10 T C 1.922 176.496 174.700 -0.211 0.000 1.035 10 T CA 2.265 64.242 62.100 -0.206 0.000 1.154 10 T CB -0.415 68.266 68.868 -0.311 0.000 0.862 10 T HN 0.574 nan 8.240 nan 0.000 0.441 11 H N 0.762 119.782 119.070 -0.083 0.000 2.352 11 H HA 0.045 4.601 4.556 0.001 0.000 0.299 11 H C 2.568 177.860 175.328 -0.060 0.000 1.097 11 H CA 1.555 57.557 56.048 -0.076 0.000 1.311 11 H CB -0.517 29.233 29.762 -0.020 0.000 1.377 11 H HN 0.432 nan 8.280 nan 0.000 0.504 12 A N 1.056 123.930 122.820 0.090 0.000 1.968 12 A HA -0.098 4.223 4.320 0.001 0.000 0.217 12 A C 2.514 180.101 177.584 0.004 0.000 1.169 12 A CA 1.124 53.185 52.037 0.040 0.000 0.638 12 A CB -0.419 18.601 19.000 0.033 0.000 0.812 12 A HN 0.266 nan 8.150 nan 0.000 0.446 13 M N 0.258 119.839 119.600 -0.032 0.000 2.086 13 M HA -0.119 4.361 4.480 0.001 0.000 0.261 13 M C 1.914 178.180 176.300 -0.057 0.000 1.067 13 M CA 1.855 57.121 55.300 -0.056 0.000 1.116 13 M CB -0.806 31.733 32.600 -0.102 0.000 1.348 13 M HN 0.425 nan 8.290 nan 0.000 0.407 14 I N 0.675 121.192 120.570 -0.087 0.000 2.179 14 I HA -0.262 3.909 4.170 0.001 0.000 0.242 14 I C 2.663 178.790 176.117 0.016 0.000 1.088 14 I CA 1.370 62.631 61.300 -0.064 0.000 1.357 14 I CB -0.774 37.161 38.000 -0.109 0.000 1.051 14 I HN 0.348 nan 8.210 nan 0.000 0.409 15 A N 0.330 123.170 122.820 0.033 0.000 1.902 15 A HA -0.186 4.134 4.320 0.001 0.000 0.217 15 A C 2.397 180.009 177.584 0.046 0.000 1.181 15 A CA 2.410 54.476 52.037 0.049 0.000 0.623 15 A CB -1.100 17.918 19.000 0.030 0.000 0.818 15 A HN 0.392 nan 8.150 nan 0.000 0.443 16 T N -0.076 114.497 114.554 0.031 0.000 2.674 16 T HA -0.153 4.198 4.350 0.001 0.000 0.265 16 T C 2.082 176.805 174.700 0.038 0.000 1.039 16 T CA 1.509 63.630 62.100 0.034 0.000 1.150 16 T CB -0.286 68.596 68.868 0.023 0.000 0.864 16 T HN 0.396 nan 8.240 nan 0.000 0.427 17 Q N 0.638 120.453 119.800 0.025 0.000 2.135 17 Q HA -0.044 4.297 4.340 0.001 0.000 0.204 17 Q C 2.675 178.711 176.000 0.060 0.000 0.981 17 Q CA 1.649 57.470 55.803 0.030 0.000 0.856 17 Q CB -1.153 27.590 28.738 0.008 0.000 0.902 17 Q HN 0.639 nan 8.270 nan 0.000 0.425 18 G N 0.664 109.510 108.800 0.077 0.000 2.469 18 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 18 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 18 G C 1.534 176.511 174.900 0.127 0.000 1.150 18 G CA 1.396 46.568 45.100 0.120 0.000 0.763 18 G HN 0.403 nan 8.290 nan 0.000 0.561 19 V N -0.362 119.614 119.914 0.102 0.000 2.591 19 V HA -0.046 4.074 4.120 0.001 0.000 0.249 19 V C 2.607 178.754 176.094 0.089 0.000 1.053 19 V CA 2.762 65.125 62.300 0.104 0.000 1.068 19 V CB -0.808 31.073 31.823 0.096 0.000 0.689 19 V HN 0.284 nan 8.190 nan 0.000 0.462 20 T N 1.209 115.805 114.554 0.071 0.000 2.746 20 T HA -0.061 4.289 4.350 0.001 0.000 0.267 20 T C 1.791 176.529 174.700 0.064 0.000 1.039 20 T CA 2.351 64.485 62.100 0.056 0.000 1.142 20 T CB -0.367 68.525 68.868 0.041 0.000 0.866 20 T HN 0.527 nan 8.240 nan 0.000 0.444 21 I N 0.619 121.238 120.570 0.081 0.000 2.179 21 I HA -0.137 4.033 4.170 0.001 0.000 0.242 21 I C 2.312 178.502 176.117 0.122 0.000 1.088 21 I CA 0.900 62.260 61.300 0.100 0.000 1.357 21 I CB -0.346 37.726 38.000 0.121 0.000 1.051 21 I HN 0.168 nan 8.210 nan 0.000 0.409 22 L N 0.907 122.217 121.223 0.147 0.000 2.083 22 L HA -0.230 4.111 4.340 0.001 0.000 0.209 22 L C 2.400 179.301 176.870 0.052 0.000 1.083 22 L CA 1.902 56.821 54.840 0.132 0.000 0.752 22 L CB -0.609 41.562 42.059 0.186 0.000 0.899 22 L HN 0.245 nan 8.230 nan 0.000 0.433 23 E N -0.526 119.711 120.200 0.061 0.000 2.077 23 E HA -0.241 4.109 4.350 0.001 0.000 0.193 23 E C 1.910 178.520 176.600 0.016 0.000 0.989 23 E CA 1.645 58.068 56.400 0.038 0.000 0.800 23 E CB -0.143 29.583 29.700 0.044 0.000 0.746 23 E HN 0.715 nan 8.360 nan 0.000 0.452 24 N N 0.108 118.822 118.700 0.023 0.000 2.188 24 N HA -0.130 4.611 4.740 0.001 0.000 0.184 24 N C 1.085 176.592 175.510 -0.005 0.000 1.018 24 N CA 1.166 54.224 53.050 0.014 0.000 0.858 24 N CB 0.046 38.548 38.487 0.025 0.000 0.989 24 N HN 0.119 nan 8.380 nan 0.000 0.426 25 D N 0.402 120.792 120.400 -0.018 0.000 2.347 25 D HA 0.001 4.642 4.640 0.001 0.000 0.215 25 D C 0.064 176.238 176.300 -0.209 0.000 0.976 25 D CA 0.135 54.086 54.000 -0.082 0.000 0.884 25 D CB -0.111 40.665 40.800 -0.040 0.000 0.915 25 D HN 0.097 nan 8.370 nan 0.000 0.526 26 L N 1.388 122.516 121.223 -0.159 0.000 2.534 26 L HA 0.032 4.373 4.340 0.001 0.000 0.271 26 L C 0.157 176.975 176.870 -0.087 0.000 1.178 26 L CA 0.127 54.882 54.840 -0.142 0.000 0.907 26 L CB 0.286 42.322 42.059 -0.040 0.000 1.164 26 L HN -0.237 nan 8.230 nan 0.000 0.482 27 S N 2.358 118.004 115.700 -0.089 0.000 2.562 27 S HA 0.030 4.500 4.470 0.001 0.000 0.281 27 S C 1.441 176.034 174.600 -0.011 0.000 1.333 27 S CA 0.119 58.294 58.200 -0.040 0.000 1.052 27 S CB 0.936 64.118 63.200 -0.030 0.000 0.884 27 S HN 0.864 nan 8.310 nan 0.000 0.506 28 S N 2.412 118.109 115.700 -0.006 0.000 2.419 28 S HA -0.187 4.283 4.470 0.001 0.000 0.235 28 S C 1.248 175.852 174.600 0.006 0.000 1.019 28 S CA 1.234 59.434 58.200 0.001 0.000 0.982 28 S CB -0.501 62.699 63.200 0.001 0.000 0.789 28 S HN 0.859 nan 8.310 nan 0.000 0.490 29 N N 0.871 119.576 118.700 0.010 0.000 2.383 29 N HA 0.086 4.827 4.740 0.001 0.000 0.192 29 N C -0.006 175.518 175.510 0.024 0.000 1.141 29 N CA 0.034 53.093 53.050 0.014 0.000 0.851 29 N CB -0.189 38.307 38.487 0.015 0.000 0.976 29 N HN 0.422 nan 8.380 nan 0.000 0.465 30 E N 2.448 122.666 120.200 0.031 0.000 2.344 30 E HA 0.232 4.582 4.350 0.001 0.000 0.270 30 E C -2.226 174.383 176.600 0.016 0.000 1.021 30 E CA -1.743 54.688 56.400 0.051 0.000 0.887 30 E CB 0.521 30.268 29.700 0.078 0.000 0.997 30 E HN 0.112 nan 8.360 nan 0.000 0.429 31 P HA -0.123 nan 4.420 nan 0.000 0.264 31 P C 0.327 177.603 177.300 -0.040 0.000 1.173 31 P CA 0.316 63.398 63.100 -0.030 0.000 0.761 31 P CB 0.580 32.245 31.700 -0.059 0.000 0.794 32 E N 2.406 122.587 120.200 -0.031 0.000 2.097 32 E HA -0.210 4.140 4.350 0.001 0.000 0.196 32 E C 1.628 178.204 176.600 -0.039 0.000 1.000 32 E CA 1.358 57.742 56.400 -0.027 0.000 0.804 32 E CB -0.175 29.514 29.700 -0.019 0.000 0.740 32 E HN 0.211 nan 8.360 nan 0.000 0.454 33 V N 1.344 121.224 119.914 -0.056 0.000 2.380 33 V HA -0.258 3.862 4.120 0.001 0.000 0.251 33 V C 2.302 178.340 176.094 -0.094 0.000 1.063 33 V CA 1.542 63.802 62.300 -0.066 0.000 1.055 33 V CB -0.387 31.388 31.823 -0.080 0.000 0.657 33 V HN 0.356 nan 8.190 nan 0.000 0.455 34 I N -0.140 120.343 120.570 -0.145 0.000 2.286 34 I HA -0.200 3.971 4.170 0.001 0.000 0.248 34 I C 2.629 178.708 176.117 -0.064 0.000 1.115 34 I CA 1.765 62.960 61.300 -0.175 0.000 1.392 34 I CB -1.268 36.600 38.000 -0.220 0.000 1.065 34 I HN 0.370 nan 8.210 nan 0.000 0.418 35 R N 0.350 120.832 120.500 -0.030 0.000 2.119 35 R HA -0.068 4.273 4.340 0.001 0.000 0.222 35 R C 1.994 178.302 176.300 0.013 0.000 1.088 35 R CA 0.769 56.870 56.100 0.002 0.000 0.984 35 R CB -0.137 30.165 30.300 0.003 0.000 0.884 35 R HN 0.420 nan 8.270 nan 0.000 0.447 36 N N 0.866 119.568 118.700 0.004 0.000 2.084 36 N HA -0.128 4.613 4.740 0.001 0.000 0.190 36 N C 1.294 176.836 175.510 0.054 0.000 1.030 36 N CA 1.153 54.212 53.050 0.014 0.000 0.849 36 N CB -0.381 38.108 38.487 0.003 0.000 1.012 36 N HN 0.202 nan 8.380 nan 0.000 0.423 37 N N 1.004 119.756 118.700 0.086 0.000 2.244 37 N HA -0.088 4.653 4.740 0.001 0.000 0.183 37 N C 1.764 177.403 175.510 0.216 0.000 1.016 37 N CA 0.256 53.443 53.050 0.227 0.000 0.866 37 N CB -0.340 38.232 38.487 0.141 0.000 0.980 37 N HN 0.185 nan 8.380 nan 0.000 0.430 38 L N 1.678 122.966 121.223 0.108 0.000 2.093 38 L HA -0.075 4.265 4.340 0.001 0.000 0.208 38 L C 2.062 179.005 176.870 0.121 0.000 1.085 38 L CA 1.761 56.670 54.840 0.116 0.000 0.755 38 L CB -0.644 41.463 42.059 0.081 0.000 0.904 38 L HN -0.052 nan 8.230 nan 0.000 0.435 39 E N -0.038 120.214 120.200 0.087 0.000 2.106 39 E HA -0.157 4.193 4.350 0.001 0.000 0.192 39 E C 2.115 178.748 176.600 0.055 0.000 0.984 39 E CA 1.585 58.019 56.400 0.057 0.000 0.806 39 E CB -0.328 29.387 29.700 0.024 0.000 0.750 39 E HN 0.633 nan 8.360 nan 0.000 0.458 40 I N 0.020 120.627 120.570 0.062 0.000 2.394 40 I HA -0.195 3.975 4.170 0.001 0.000 0.251 40 I C 2.063 178.255 176.117 0.126 0.000 1.136 40 I CA 0.301 61.589 61.300 -0.020 0.000 1.425 40 I CB -0.154 37.702 38.000 -0.241 0.000 1.079 40 I HN 0.206 nan 8.210 nan 0.000 0.425 41 L N 1.189 122.593 121.223 0.301 0.000 2.046 41 L HA -0.184 4.156 4.340 0.001 0.000 0.208 41 L C 2.317 179.293 176.870 0.177 0.000 1.077 41 L CA 1.920 56.953 54.840 0.322 0.000 0.747 41 L CB -0.623 41.619 42.059 0.305 0.000 0.896 41 L HN 0.068 nan 8.230 nan 0.000 0.432 42 K N -0.985 119.492 120.400 0.127 0.000 2.147 42 K HA -0.165 4.156 4.320 0.001 0.000 0.205 42 K C 2.033 178.676 176.600 0.072 0.000 1.049 42 K CA 1.447 57.787 56.287 0.088 0.000 0.936 42 K CB -0.151 32.390 32.500 0.068 0.000 0.722 42 K HN 0.501 nan 8.250 nan 0.000 0.446 43 Q N 0.414 120.250 119.800 0.059 0.000 2.167 43 Q HA -0.041 4.300 4.340 0.001 0.000 0.202 43 Q C 0.797 176.833 176.000 0.061 0.000 0.970 43 Q CA 0.796 56.621 55.803 0.038 0.000 0.855 43 Q CB 0.109 28.848 28.738 0.001 0.000 0.911 43 Q HN 0.268 nan 8.270 nan 0.000 0.438 44 N N 0.158 118.912 118.700 0.089 0.000 2.378 44 N HA 0.042 4.782 4.740 0.001 0.000 0.243 44 N C 0.800 176.386 175.510 0.126 0.000 1.137 44 N CA 0.019 53.139 53.050 0.115 0.000 0.862 44 N CB 0.438 39.009 38.487 0.139 0.000 1.116 44 N HN 0.203 nan 8.380 nan 0.000 0.499 45 M N 0.275 119.944 119.600 0.115 0.000 2.149 45 M HA -0.190 4.291 4.480 0.001 0.000 0.261 45 M C 1.961 178.337 176.300 0.125 0.000 1.064 45 M CA 1.803 57.167 55.300 0.107 0.000 1.102 45 M CB -0.490 32.166 32.600 0.092 0.000 1.369 45 M HN 0.232 nan 8.290 nan 0.000 0.408 46 H N 0.070 119.167 119.070 0.046 0.000 2.387 46 H HA -0.124 4.432 4.556 0.001 0.000 0.299 46 H C 1.557 176.927 175.328 0.069 0.000 1.090 46 H CA 2.344 58.419 56.048 0.045 0.000 1.332 46 H CB -0.242 29.540 29.762 0.034 0.000 1.386 46 H HN 0.494 nan 8.280 nan 0.000 0.516 47 D N -0.358 120.079 120.400 0.061 0.000 2.149 47 D HA -0.123 4.518 4.640 0.001 0.000 0.201 47 D C 2.249 178.563 176.300 0.022 0.000 0.972 47 D CA 0.856 54.901 54.000 0.075 0.000 0.835 47 D CB -0.078 40.815 40.800 0.154 0.000 0.966 47 D HN 0.317 nan 8.370 nan 0.000 0.476 48 L N 1.352 122.584 121.223 0.014 0.000 2.046 48 L HA -0.215 4.125 4.340 0.001 0.000 0.208 48 L C 2.289 179.107 176.870 -0.086 0.000 1.077 48 L CA 1.673 56.491 54.840 -0.036 0.000 0.747 48 L CB -0.309 41.758 42.059 0.014 0.000 0.896 48 L HN -0.058 nan 8.230 nan 0.000 0.432 49 Q N -0.795 118.971 119.800 -0.058 0.000 2.084 49 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 49 Q C 2.315 178.249 176.000 -0.110 0.000 0.978 49 Q CA 1.888 57.653 55.803 -0.062 0.000 0.844 49 Q CB -0.282 28.442 28.738 -0.024 0.000 0.898 49 Q HN 0.534 nan 8.270 nan 0.000 0.426 50 L N -0.261 120.866 121.223 -0.160 0.000 2.046 50 L HA -0.127 4.213 4.340 0.001 0.000 0.208 50 L C 2.395 179.126 176.870 -0.232 0.000 1.077 50 L CA 1.148 55.929 54.840 -0.098 0.000 0.747 50 L CB -0.773 41.296 42.059 0.017 0.000 0.896 50 L HN 0.364 nan 8.230 nan 0.000 0.432 51 G N -0.400 108.027 108.800 -0.622 0.000 2.422 51 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 51 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 51 G C 1.769 176.369 174.900 -0.501 0.000 1.146 51 G CA 0.962 45.399 45.100 -1.105 0.000 0.769 51 G HN 0.499 nan 8.290 nan 0.000 0.547 52 S N 0.444 115.982 115.700 -0.271 0.000 2.469 52 S HA -0.108 4.363 4.470 0.001 0.000 0.238 52 S C 2.116 176.701 174.600 -0.025 0.000 0.998 52 S CA 2.069 60.195 58.200 -0.123 0.000 0.957 52 S CB -0.479 62.698 63.200 -0.040 0.000 0.764 52 S HN 0.540 nan 8.310 nan 0.000 0.514 53 T N -3.529 111.011 114.554 -0.023 0.000 2.969 53 T HA 0.189 4.539 4.350 0.001 0.000 0.250 53 T C 1.429 176.150 174.700 0.034 0.000 1.021 53 T CA 0.128 62.274 62.100 0.077 0.000 1.003 53 T CB -0.777 68.176 68.868 0.142 0.000 1.040 53 T HN 0.284 nan 8.240 nan 0.000 0.492 54 Y N 3.860 124.082 120.300 -0.130 0.000 2.102 54 Y HA -0.021 4.530 4.550 0.001 0.000 0.280 54 Y C -1.082 174.779 175.900 -0.065 0.000 1.178 54 Y CA 1.369 59.459 58.100 -0.017 0.000 1.146 54 Y CB -1.341 37.132 38.460 0.022 0.000 0.968 54 Y HN 0.222 nan 8.280 nan 0.000 0.504 55 P HA -0.143 nan 4.420 nan 0.000 0.220 55 P C 0.902 178.026 177.300 -0.293 0.000 1.144 55 P CA 2.136 64.952 63.100 -0.474 0.000 0.800 55 P CB -0.040 31.170 31.700 -0.816 0.000 0.772 56 D N -2.797 117.348 120.400 -0.425 0.000 2.347 56 D HA -0.054 4.586 4.640 0.001 0.000 0.215 56 D C 0.754 176.609 176.300 -0.742 0.000 0.976 56 D CA 0.972 54.649 54.000 -0.539 0.000 0.884 56 D CB -0.220 40.224 40.800 -0.593 0.000 0.915 56 D HN 0.350 nan 8.370 nan 0.000 0.526 57 Y N -0.282 119.892 120.300 -0.211 0.000 2.500 57 Y HA 0.153 4.703 4.550 0.001 0.000 0.246 57 Y C 0.494 176.244 175.900 -0.249 0.000 1.146 57 Y CA -0.799 57.208 58.100 -0.156 0.000 1.230 57 Y CB 0.674 39.079 38.460 -0.093 0.000 1.214 57 Y HN -0.256 nan 8.280 nan 0.000 0.526 58 D N 2.091 122.291 120.400 -0.334 0.000 2.371 58 D HA 0.048 4.688 4.640 0.001 0.000 0.256 58 D C -0.520 175.774 176.300 -0.011 0.000 1.193 58 D CA -0.048 53.788 54.000 -0.274 0.000 0.881 58 D CB 0.747 41.387 40.800 -0.267 0.000 1.143 58 D HN 0.132 nan 8.370 nan 0.000 0.473 59 K N 3.421 123.852 120.400 0.052 0.000 2.228 59 K HA 0.163 4.483 4.320 0.001 0.000 0.284 59 K C 0.326 176.963 176.600 0.062 0.000 1.088 59 K CA -0.069 56.251 56.287 0.055 0.000 0.941 59 K CB 0.548 33.090 32.500 0.070 0.000 1.158 59 K HN 0.371 nan 8.250 nan 0.000 0.438 60 N N 0.415 119.145 118.700 0.049 0.000 3.124 60 N HA 0.446 5.186 4.740 0.001 0.000 0.350 60 N C -0.149 175.375 175.510 0.024 0.000 1.411 60 N CA -0.559 52.534 53.050 0.071 0.000 0.729 60 N CB 0.892 39.469 38.487 0.151 0.000 1.379 60 N HN 0.412 nan 8.380 nan 0.000 0.599 61 A N -0.034 122.805 122.820 0.032 0.000 2.500 61 A HA 0.268 4.589 4.320 0.001 0.000 0.267 61 A C -1.176 176.274 177.584 -0.223 0.000 1.290 61 A CA 0.028 52.000 52.037 -0.109 0.000 0.928 61 A CB -0.267 18.611 19.000 -0.203 0.000 1.066 61 A HN 0.508 nan 8.150 nan 0.000 0.516 62 Y N 1.060 121.296 120.300 -0.107 0.000 2.712 62 Y HA 0.223 4.774 4.550 0.001 0.000 0.328 62 Y C 0.697 176.437 175.900 -0.267 0.000 0.995 62 Y CA -1.497 56.527 58.100 -0.128 0.000 1.283 62 Y CB 0.905 39.342 38.460 -0.038 0.000 1.092 62 Y HN 0.453 nan 8.280 nan 0.000 0.519 63 D N 0.970 121.284 120.400 -0.144 0.000 2.263 63 D HA -0.154 4.487 4.640 0.001 0.000 0.208 63 D C 0.724 176.863 176.300 -0.267 0.000 0.971 63 D CA 1.357 55.234 54.000 -0.204 0.000 0.867 63 D CB 0.188 40.906 40.800 -0.136 0.000 0.929 63 D HN 0.513 nan 8.370 nan 0.000 0.492 64 L N -1.307 119.799 121.223 -0.194 0.000 3.289 64 L HA 0.257 4.598 4.340 0.001 0.000 0.291 64 L C -0.474 176.404 176.870 0.014 0.000 1.279 64 L CA -0.707 54.056 54.840 -0.128 0.000 1.025 64 L CB -0.156 41.861 42.059 -0.069 0.000 1.413 64 L HN -0.165 nan 8.230 nan 0.000 0.593 65 Y N -0.936 119.420 120.300 0.094 0.000 3.721 65 Y HA -0.368 4.183 4.550 0.001 0.000 0.218 65 Y C 1.716 177.826 175.900 0.350 0.000 1.188 65 Y CA 0.090 58.249 58.100 0.098 0.000 1.607 65 Y CB -1.977 36.383 38.460 -0.167 0.000 1.496 65 Y HN 0.366 nan 8.280 nan 0.000 0.626 66 Q N 0.848 120.882 119.800 0.390 0.000 2.197 66 Q HA -0.207 4.133 4.340 0.001 0.000 0.207 66 Q C 1.953 178.195 176.000 0.403 0.000 0.984 66 Q CA 1.845 57.856 55.803 0.347 0.000 0.869 66 Q CB -0.216 28.703 28.738 0.303 0.000 0.906 66 Q HN 0.761 nan 8.270 nan 0.000 0.426 67 D N -1.022 119.497 120.400 0.199 0.000 2.371 67 D HA -0.150 4.490 4.640 0.001 0.000 0.221 67 D C 0.507 177.024 176.300 0.361 0.000 0.986 67 D CA 0.773 54.806 54.000 0.054 0.000 0.899 67 D CB -0.152 40.330 40.800 -0.531 0.000 0.902 67 D HN 0.379 nan 8.370 nan 0.000 0.530 68 H N -1.127 118.202 119.070 0.432 0.000 2.539 68 H HA 0.322 4.879 4.556 0.001 0.000 0.267 68 H C -0.390 175.092 175.328 0.256 0.000 0.982 68 H CA -0.110 56.146 56.048 0.347 0.000 1.146 68 H CB -0.291 29.601 29.762 0.217 0.000 1.382 68 H HN 0.110 nan 8.280 nan 0.000 0.577 69 F N -0.952 119.219 119.950 0.368 0.000 2.556 69 F HA 0.422 4.950 4.527 0.001 0.000 0.327 69 F C -0.815 175.192 175.800 0.344 0.000 1.059 69 F CA -1.159 57.014 58.000 0.289 0.000 0.953 69 F CB 1.856 40.939 39.000 0.139 0.000 1.227 69 F HN 0.016 nan 8.300 nan 0.000 0.478 70 W N 2.545 123.993 121.300 0.247 0.000 4.020 70 W HA 0.227 4.888 4.660 0.001 0.000 0.293 70 W C -2.133 174.445 176.519 0.098 0.000 1.236 70 W CA -1.162 56.267 57.345 0.140 0.000 1.265 70 W CB 0.943 30.460 29.460 0.094 0.000 1.248 70 W HN 0.374 nan 8.180 nan 0.000 0.501 71 D N 7.787 127.988 120.400 -0.332 0.000 2.359 71 D HA 0.350 4.991 4.640 0.001 0.000 0.230 71 D C -1.118 174.559 176.300 -1.039 0.000 1.118 71 D CA -2.217 51.504 54.000 -0.466 0.000 0.844 71 D CB 2.237 42.906 40.800 -0.219 0.000 1.059 71 D HN 0.189 nan 8.370 nan 0.000 0.493 72 P HA -0.049 nan 4.420 nan 0.000 0.230 72 P C 0.199 177.136 177.300 -0.606 0.000 1.158 72 P CA 0.595 62.939 63.100 -1.260 0.000 0.769 72 P CB 0.589 31.818 31.700 -0.784 0.000 0.807 73 D N -0.787 119.361 120.400 -0.419 0.000 2.339 73 D HA -0.018 4.622 4.640 0.001 0.000 0.217 73 D C 1.873 178.049 176.300 -0.207 0.000 1.050 73 D CA 0.954 54.799 54.000 -0.259 0.000 0.856 73 D CB 0.111 40.795 40.800 -0.193 0.000 0.922 73 D HN 0.326 nan 8.370 nan 0.000 0.518 74 T N -1.662 112.767 114.554 -0.208 0.000 2.837 74 T HA -0.089 4.261 4.350 0.001 0.000 0.248 74 T C 1.403 176.077 174.700 -0.043 0.000 1.033 74 T CA 0.306 62.348 62.100 -0.096 0.000 1.150 74 T CB -0.535 68.314 68.868 -0.032 0.000 0.865 74 T HN -0.293 nan 8.240 nan 0.000 0.425 75 D N 2.661 123.081 120.400 0.034 0.000 2.421 75 D HA 0.040 4.681 4.640 0.001 0.000 0.241 75 D C -0.370 175.962 176.300 0.053 0.000 1.114 75 D CA 0.693 54.786 54.000 0.154 0.000 1.018 75 D CB -0.600 40.461 40.800 0.436 0.000 0.872 75 D HN 0.399 nan 8.370 nan 0.000 0.508 76 N N -1.108 117.542 118.700 -0.084 0.000 4.216 76 N HA -0.057 4.684 4.740 0.001 0.000 0.128 76 N C -0.553 174.640 175.510 -0.529 0.000 1.316 76 N CA -0.196 52.679 53.050 -0.291 0.000 1.428 76 N CB -0.746 37.561 38.487 -0.301 0.000 1.698 76 N HN 0.020 nan 8.380 nan 0.000 0.768 77 N N 0.575 119.073 118.700 -0.338 0.000 2.184 77 N HA 0.294 5.035 4.740 0.001 0.000 0.206 77 N C -0.505 174.943 175.510 -0.105 0.000 1.151 77 N CA -0.033 52.868 53.050 -0.249 0.000 0.878 77 N CB 0.165 38.590 38.487 -0.103 0.000 1.014 77 N HN 0.385 nan 8.380 nan 0.000 0.512 78 F N -0.784 119.172 119.950 0.010 0.000 3.056 78 F HA -0.257 4.270 4.527 0.001 0.000 0.301 78 F C -0.582 175.219 175.800 0.002 0.000 0.907 78 F CA -0.049 57.956 58.000 0.008 0.000 1.113 78 F CB -2.188 36.816 39.000 0.006 0.000 1.123 78 F HN 0.003 nan 8.300 nan 0.000 0.661 79 T N 0.893 115.540 114.554 0.156 0.000 2.795 79 T HA 0.334 4.685 4.350 0.001 0.000 0.282 79 T C 0.269 175.008 174.700 0.064 0.000 0.980 79 T CA -0.729 61.419 62.100 0.079 0.000 1.012 79 T CB 1.552 70.443 68.868 0.039 0.000 0.936 79 T HN 0.078 nan 8.240 nan 0.000 0.457 80 K N 2.301 122.719 120.400 0.029 0.000 2.380 80 K HA 0.087 4.407 4.320 0.001 0.000 0.267 80 K C -0.054 176.504 176.600 -0.071 0.000 0.990 80 K CA -0.448 55.838 56.287 -0.001 0.000 0.946 80 K CB 0.336 32.828 32.500 -0.014 0.000 0.937 80 K HN 0.507 nan 8.250 nan 0.000 0.491 81 D N 1.230 121.574 120.400 -0.093 0.000 2.455 81 D HA -0.014 4.626 4.640 0.001 0.000 0.241 81 D C -0.280 175.726 176.300 -0.489 0.000 1.138 81 D CA 0.371 54.201 54.000 -0.283 0.000 0.877 81 D CB 0.609 41.342 40.800 -0.111 0.000 1.187 81 D HN 0.285 nan 8.370 nan 0.000 0.451 82 S N 2.428 117.558 115.700 -0.951 0.000 2.560 82 S HA -0.009 4.461 4.470 0.001 0.000 0.284 82 S C 1.499 175.736 174.600 -0.605 0.000 1.327 82 S CA -0.584 57.166 58.200 -0.751 0.000 1.055 82 S CB 0.994 63.603 63.200 -0.984 0.000 0.868 82 S HN 0.305 nan 8.310 nan 0.000 0.506 83 K N 1.973 122.245 120.400 -0.213 0.000 2.209 83 K HA -0.104 4.216 4.320 0.001 0.000 0.204 83 K C 2.016 178.680 176.600 0.107 0.000 1.048 83 K CA 1.015 57.283 56.287 -0.032 0.000 0.940 83 K CB -0.219 32.310 32.500 0.049 0.000 0.729 83 K HN 0.934 nan 8.250 nan 0.000 0.451 84 W N 0.174 121.538 121.300 0.108 0.000 2.421 84 W HA -0.146 4.515 4.660 0.001 0.000 0.270 84 W C 1.206 178.017 176.519 0.487 0.000 1.233 84 W CA 0.239 57.744 57.345 0.267 0.000 1.226 84 W CB -1.238 28.326 29.460 0.172 0.000 1.121 84 W HN 0.044 nan 8.180 nan 0.000 0.579 85 Y N 0.790 121.014 120.300 -0.126 0.000 2.384 85 Y HA -0.224 4.326 4.550 0.001 0.000 0.289 85 Y C 2.355 178.469 175.900 0.356 0.000 1.152 85 Y CA 0.114 58.185 58.100 -0.048 0.000 1.258 85 Y CB -0.308 38.011 38.460 -0.236 0.000 0.979 85 Y HN -0.098 nan 8.280 nan 0.000 0.549 86 L N -1.368 120.126 121.223 0.452 0.000 2.478 86 L HA -0.078 4.263 4.340 0.001 0.000 0.223 86 L C 1.647 178.599 176.870 0.136 0.000 1.140 86 L CA 1.276 56.308 54.840 0.320 0.000 0.842 86 L CB -0.320 41.832 42.059 0.155 0.000 0.953 86 L HN -0.024 nan 8.230 nan 0.000 0.452 87 S N -2.769 113.150 115.700 0.364 0.000 2.604 87 S HA 0.281 4.752 4.470 0.001 0.000 0.235 87 S C -0.360 174.336 174.600 0.159 0.000 1.043 87 S CA -0.225 58.064 58.200 0.148 0.000 0.997 87 S CB 0.565 63.840 63.200 0.126 0.000 0.956 87 S HN 0.130 nan 8.310 nan 0.000 0.535 88 Y N 2.115 122.844 120.300 0.714 0.000 2.512 88 Y HA 0.505 5.055 4.550 0.001 0.000 0.348 88 Y C 0.454 176.733 175.900 0.631 0.000 0.990 88 Y CA -1.560 56.935 58.100 0.658 0.000 1.033 88 Y CB 1.135 39.930 38.460 0.558 0.000 1.259 88 Y HN 0.031 nan 8.280 nan 0.000 0.461 89 S N 2.973 119.018 115.700 0.574 0.000 2.573 89 S HA 0.484 4.954 4.470 0.001 0.000 0.277 89 S C -0.304 174.451 174.600 0.257 0.000 1.346 89 S CA -0.682 57.654 58.200 0.227 0.000 1.034 89 S CB 0.071 63.362 63.200 0.152 0.000 0.879 89 S HN 0.606 nan 8.310 nan 0.000 0.528 90 I N -1.238 119.315 120.570 -0.027 0.000 2.460 90 I HA 0.622 4.793 4.170 0.001 0.000 0.298 90 I C -2.539 173.557 176.117 -0.035 0.000 0.989 90 I CA -2.966 58.321 61.300 -0.022 0.000 1.173 90 I CB 1.639 39.366 38.000 -0.455 0.000 1.338 90 I HN 0.402 nan 8.210 nan 0.000 0.456 91 P HA 0.131 nan 4.420 nan 0.000 0.272 91 P C -0.936 176.401 177.300 0.062 0.000 1.230 91 P CA -0.008 63.172 63.100 0.134 0.000 0.788 91 P CB 0.806 32.641 31.700 0.224 0.000 0.949 92 D N 0.179 120.617 120.400 0.064 0.000 2.329 92 D HA 0.293 4.934 4.640 0.001 0.000 0.246 92 D C 0.548 176.802 176.300 -0.078 0.000 1.111 92 D CA 0.480 54.406 54.000 -0.124 0.000 0.941 92 D CB 1.201 41.824 40.800 -0.294 0.000 1.169 92 D HN 0.455 nan 8.370 nan 0.000 0.441 93 T N -3.370 111.109 114.554 -0.125 0.000 2.888 93 T HA 0.563 4.913 4.350 0.001 0.000 0.288 93 T C 0.978 175.596 174.700 -0.136 0.000 1.063 93 T CA -0.548 61.539 62.100 -0.021 0.000 1.010 93 T CB 1.489 70.373 68.868 0.026 0.000 1.214 93 T HN 0.188 nan 8.240 nan 0.000 0.533 94 A N -0.036 122.796 122.820 0.021 0.000 1.972 94 A HA -0.054 4.266 4.320 0.001 0.000 0.219 94 A C 2.180 179.632 177.584 -0.221 0.000 1.169 94 A CA 1.655 53.722 52.037 0.049 0.000 0.635 94 A CB -0.960 18.164 19.000 0.206 0.000 0.810 94 A HN 0.910 nan 8.150 nan 0.000 0.446 95 E N 0.783 120.622 120.200 -0.602 0.000 2.046 95 E HA -0.147 4.203 4.350 0.001 0.000 0.190 95 E C 2.310 178.610 176.600 -0.500 0.000 0.982 95 E CA 1.661 57.563 56.400 -0.829 0.000 0.800 95 E CB -0.254 28.313 29.700 -1.889 0.000 0.756 95 E HN 0.664 nan 8.360 nan 0.000 0.449 96 S N 0.283 115.714 115.700 -0.449 0.000 2.423 96 S HA -0.106 4.364 4.470 0.001 0.000 0.231 96 S C 1.856 176.241 174.600 -0.358 0.000 1.014 96 S CA 0.628 58.626 58.200 -0.337 0.000 0.965 96 S CB -0.123 62.900 63.200 -0.295 0.000 0.785 96 S HN 0.163 nan 8.310 nan 0.000 0.495 97 Q N 0.963 120.493 119.800 -0.449 0.000 2.172 97 Q HA 0.135 4.476 4.340 0.001 0.000 0.200 97 Q C 2.239 178.065 176.000 -0.291 0.000 0.964 97 Q CA 0.984 56.438 55.803 -0.582 0.000 0.855 97 Q CB -0.454 27.529 28.738 -1.259 0.000 0.918 97 Q HN 0.644 nan 8.270 nan 0.000 0.444 98 I N 0.394 120.862 120.570 -0.170 0.000 2.179 98 I HA -0.305 3.865 4.170 0.001 0.000 0.242 98 I C 2.487 178.621 176.117 0.028 0.000 1.088 98 I CA 1.250 62.528 61.300 -0.037 0.000 1.357 98 I CB -0.197 37.761 38.000 -0.070 0.000 1.051 98 I HN 0.136 nan 8.210 nan 0.000 0.409 99 R N 0.477 120.979 120.500 0.003 0.000 2.081 99 R HA -0.181 4.160 4.340 0.001 0.000 0.235 99 R C 2.372 178.617 176.300 -0.091 0.000 1.131 99 R CA 1.219 57.379 56.100 0.100 0.000 0.960 99 R CB -0.308 30.021 30.300 0.048 0.000 0.856 99 R HN 0.310 nan 8.270 nan 0.000 0.436 100 K N 0.477 120.715 120.400 -0.269 0.000 1.985 100 K HA -0.140 4.181 4.320 0.001 0.000 0.210 100 K C 1.883 178.155 176.600 -0.547 0.000 1.047 100 K CA 1.601 57.601 56.287 -0.479 0.000 0.932 100 K CB -0.142 31.933 32.500 -0.708 0.000 0.716 100 K HN 0.071 nan 8.250 nan 0.000 0.439 101 F N 0.986 120.742 119.950 -0.323 0.000 2.293 101 F HA -0.153 4.374 4.527 0.001 0.000 0.300 101 F C 2.612 178.285 175.800 -0.212 0.000 1.086 101 F CA 0.775 58.588 58.000 -0.312 0.000 1.375 101 F CB 0.010 38.901 39.000 -0.182 0.000 1.045 101 F HN 0.081 nan 8.300 nan 0.000 0.516 102 S N 0.056 115.751 115.700 -0.009 0.000 2.355 102 S HA -0.182 4.288 4.470 0.001 0.000 0.222 102 S C 2.383 176.906 174.600 -0.128 0.000 1.031 102 S CA 1.060 59.220 58.200 -0.067 0.000 0.993 102 S CB -0.620 62.493 63.200 -0.144 0.000 0.859 102 S HN 0.380 nan 8.310 nan 0.000 0.453 103 A N 1.360 124.063 122.820 -0.195 0.000 1.933 103 A HA -0.023 4.298 4.320 0.001 0.000 0.218 103 A C 2.088 179.620 177.584 -0.087 0.000 1.175 103 A CA 1.179 53.121 52.037 -0.159 0.000 0.628 103 A CB -0.723 18.171 19.000 -0.177 0.000 0.814 103 A HN 0.464 nan 8.150 nan 0.000 0.444 104 L N -1.066 120.036 121.223 -0.201 0.000 2.141 104 L HA -0.145 4.196 4.340 0.001 0.000 0.209 104 L C 3.035 180.001 176.870 0.160 0.000 1.094 104 L CA 0.889 55.589 54.840 -0.233 0.000 0.763 104 L CB -0.494 41.007 42.059 -0.929 0.000 0.908 104 L HN 0.446 nan 8.230 nan 0.000 0.437 105 A N 0.156 123.117 122.820 0.234 0.000 1.897 105 A HA -0.149 4.171 4.320 0.001 0.000 0.215 105 A C 2.390 180.312 177.584 0.562 0.000 1.181 105 A CA 1.075 53.393 52.037 0.468 0.000 0.620 105 A CB -0.360 18.813 19.000 0.288 0.000 0.821 105 A HN 0.274 nan 8.150 nan 0.000 0.443 106 R N -2.055 118.700 120.500 0.424 0.000 2.096 106 R HA -0.155 4.186 4.340 0.001 0.000 0.235 106 R C 2.150 178.617 176.300 0.278 0.000 1.127 106 R CA 1.707 57.973 56.100 0.277 0.000 0.968 106 R CB -0.534 29.802 30.300 0.060 0.000 0.861 106 R HN 0.706 nan 8.270 nan 0.000 0.440 107 Y N 2.057 122.444 120.300 0.144 0.000 2.145 107 Y HA -0.195 4.356 4.550 0.001 0.000 0.286 107 Y C 2.139 178.134 175.900 0.159 0.000 1.145 107 Y CA 1.531 59.702 58.100 0.118 0.000 1.148 107 Y CB 0.035 38.541 38.460 0.077 0.000 0.981 107 Y HN -0.063 nan 8.280 nan 0.000 0.507 108 E N -0.444 119.906 120.200 0.250 0.000 2.150 108 E HA -0.241 4.109 4.350 0.001 0.000 0.193 108 E C 2.053 178.668 176.600 0.026 0.000 0.985 108 E CA 0.935 57.395 56.400 0.100 0.000 0.814 108 E CB -0.817 29.059 29.700 0.293 0.000 0.752 108 E HN 0.694 nan 8.360 nan 0.000 0.466 109 W N 2.228 123.549 121.300 0.036 0.000 2.379 109 W HA -0.149 4.512 4.660 0.001 0.000 0.307 109 W C 2.047 178.510 176.519 -0.093 0.000 1.200 109 W CA 1.412 58.775 57.345 0.031 0.000 1.297 109 W CB -0.144 29.431 29.460 0.192 0.000 1.140 109 W HN 0.027 nan 8.180 nan 0.000 0.507 110 K N 0.676 121.175 120.400 0.166 0.000 2.209 110 K HA -0.165 4.156 4.320 0.001 0.000 0.204 110 K C 1.938 178.461 176.600 -0.129 0.000 1.048 110 K CA 1.250 57.559 56.287 0.036 0.000 0.940 110 K CB -0.182 32.327 32.500 0.014 0.000 0.729 110 K HN 0.059 nan 8.250 nan 0.000 0.451 111 R N -0.894 119.456 120.500 -0.250 0.000 2.310 111 R HA 0.057 4.398 4.340 0.001 0.000 0.202 111 R C 0.916 177.019 176.300 -0.328 0.000 0.933 111 R CA 0.630 56.557 56.100 -0.289 0.000 1.054 111 R CB 0.398 30.475 30.300 -0.371 0.000 0.985 111 R HN 0.467 nan 8.270 nan 0.000 0.489 112 G N 1.566 110.067 108.800 -0.498 0.000 2.157 112 G HA2 -0.221 3.739 3.960 0.001 0.000 0.248 112 G HA3 -0.221 3.739 3.960 0.001 0.000 0.248 112 G C -0.260 174.017 174.900 -1.038 0.000 0.979 112 G CA -0.307 44.276 45.100 -0.862 0.000 0.650 112 G HN 0.290 nan 8.290 nan 0.000 0.529 113 N N 0.680 118.970 118.700 -0.684 0.000 2.868 113 N HA 0.377 5.118 4.740 0.001 0.000 0.252 113 N C 1.039 176.302 175.510 -0.410 0.000 1.130 113 N CA -0.243 52.543 53.050 -0.440 0.000 1.026 113 N CB 0.123 38.484 38.487 -0.211 0.000 1.335 113 N HN 0.438 nan 8.380 nan 0.000 0.516 114 Y N 1.139 121.301 120.300 -0.229 0.000 2.181 114 Y HA -0.168 4.383 4.550 0.001 0.000 0.288 114 Y C 2.219 178.078 175.900 -0.068 0.000 1.146 114 Y CA 0.997 58.932 58.100 -0.274 0.000 1.164 114 Y CB 0.183 38.400 38.460 -0.405 0.000 0.982 114 Y HN 0.248 nan 8.280 nan 0.000 0.515 115 K N -0.097 120.340 120.400 0.062 0.000 2.002 115 K HA -0.269 4.052 4.320 0.001 0.000 0.209 115 K C 2.206 178.823 176.600 0.029 0.000 1.048 115 K CA 1.787 58.105 56.287 0.052 0.000 0.930 115 K CB -0.247 32.252 32.500 -0.002 0.000 0.714 115 K HN 0.132 nan 8.250 nan 0.000 0.438 116 Q N 0.741 120.505 119.800 -0.058 0.000 2.124 116 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 116 Q C 1.752 177.696 176.000 -0.093 0.000 0.977 116 Q CA 1.834 57.533 55.803 -0.173 0.000 0.850 116 Q CB -0.224 28.380 28.738 -0.223 0.000 0.901 116 Q HN 0.319 nan 8.270 nan 0.000 0.429 117 A N -0.850 122.044 122.820 0.123 0.000 1.902 117 A HA -0.158 4.162 4.320 0.001 0.000 0.217 117 A C 2.287 180.080 177.584 0.349 0.000 1.181 117 A CA 1.933 54.192 52.037 0.370 0.000 0.623 117 A CB -0.990 18.338 19.000 0.547 0.000 0.818 117 A HN 0.477 nan 8.150 nan 0.000 0.443 118 T N -0.941 113.797 114.554 0.307 0.000 2.821 118 T HA -0.098 4.252 4.350 0.001 0.000 0.267 118 T C 1.599 176.365 174.700 0.111 0.000 1.046 118 T CA 1.430 63.662 62.100 0.221 0.000 1.139 118 T CB -0.379 68.635 68.868 0.242 0.000 0.871 118 T HN 0.455 nan 8.240 nan 0.000 0.454 119 F N 0.789 120.715 119.950 -0.041 0.000 2.102 119 F HA -0.119 4.409 4.527 0.001 0.000 0.298 119 F C 2.028 177.791 175.800 -0.060 0.000 1.105 119 F CA 1.182 59.112 58.000 -0.117 0.000 1.239 119 F CB -0.467 38.392 39.000 -0.234 0.000 0.991 119 F HN 0.238 nan 8.300 nan 0.000 0.474 120 Y N -0.852 119.532 120.300 0.140 0.000 2.181 120 Y HA -0.286 4.264 4.550 0.001 0.000 0.288 120 Y C 2.355 178.191 175.900 -0.107 0.000 1.146 120 Y CA 0.714 58.849 58.100 0.057 0.000 1.164 120 Y CB -0.434 38.167 38.460 0.234 0.000 0.982 120 Y HN 0.165 nan 8.280 nan 0.000 0.515 121 L N 0.270 121.518 121.223 0.041 0.000 2.083 121 L HA -0.115 4.226 4.340 0.001 0.000 0.209 121 L C 2.379 179.156 176.870 -0.155 0.000 1.083 121 L CA 2.077 56.826 54.840 -0.152 0.000 0.752 121 L CB -1.072 40.755 42.059 -0.386 0.000 0.899 121 L HN 0.157 nan 8.230 nan 0.000 0.433 122 G N -1.200 107.487 108.800 -0.190 0.000 2.418 122 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 122 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 122 G C 1.428 176.162 174.900 -0.277 0.000 1.158 122 G CA 0.797 45.760 45.100 -0.230 0.000 0.771 122 G HN 0.543 nan 8.290 nan 0.000 0.545 123 E N 0.575 120.510 120.200 -0.441 0.000 2.106 123 E HA -0.011 4.339 4.350 0.001 0.000 0.192 123 E C 2.912 179.387 176.600 -0.210 0.000 0.984 123 E CA 0.643 56.715 56.400 -0.547 0.000 0.806 123 E CB -0.166 28.769 29.700 -1.274 0.000 0.750 123 E HN 0.419 nan 8.360 nan 0.000 0.458 124 A N 1.297 124.052 122.820 -0.109 0.000 1.933 124 A HA -0.177 4.144 4.320 0.001 0.000 0.218 124 A C 2.128 179.721 177.584 0.016 0.000 1.175 124 A CA 1.241 53.316 52.037 0.062 0.000 0.628 124 A CB -0.247 18.768 19.000 0.025 0.000 0.814 124 A HN 0.110 nan 8.150 nan 0.000 0.444 125 M N -1.340 118.244 119.600 -0.028 0.000 2.319 125 M HA -0.060 4.421 4.480 0.001 0.000 0.265 125 M C 1.895 178.223 176.300 0.047 0.000 1.068 125 M CA 1.713 57.033 55.300 0.035 0.000 1.118 125 M CB -1.600 31.020 32.600 0.034 0.000 1.395 125 M HN 0.760 nan 8.290 nan 0.000 0.435 126 H N -0.275 118.711 119.070 -0.139 0.000 2.321 126 H HA -0.185 4.372 4.556 0.001 0.000 0.300 126 H C 1.676 176.820 175.328 -0.307 0.000 1.087 126 H CA 2.217 58.044 56.048 -0.368 0.000 1.319 126 H CB -0.117 29.263 29.762 -0.637 0.000 1.379 126 H HN 0.304 nan 8.280 nan 0.000 0.501 127 Y N -1.272 119.008 120.300 -0.033 0.000 2.373 127 Y HA -0.130 4.420 4.550 0.001 0.000 0.293 127 Y C 2.196 178.047 175.900 -0.081 0.000 1.129 127 Y CA 1.005 59.066 58.100 -0.066 0.000 1.226 127 Y CB -0.322 38.103 38.460 -0.057 0.000 1.000 127 Y HN 0.312 nan 8.280 nan 0.000 0.549 128 F N 0.364 120.300 119.950 -0.023 0.000 2.146 128 F HA -0.002 4.525 4.527 0.001 0.000 0.298 128 F C 2.252 178.046 175.800 -0.010 0.000 1.096 128 F CA 1.389 59.360 58.000 -0.049 0.000 1.275 128 F CB -0.850 38.063 39.000 -0.144 0.000 1.008 128 F HN -0.042 nan 8.300 nan 0.000 0.480 129 G N 0.079 108.705 108.800 -0.290 0.000 2.440 129 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 129 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 129 G C 1.378 176.060 174.900 -0.363 0.000 1.154 129 G CA 1.146 46.104 45.100 -0.235 0.000 0.767 129 G HN 0.347 nan 8.290 nan 0.000 0.552 130 D N 0.869 121.039 120.400 -0.384 0.000 2.117 130 D HA 0.002 4.642 4.640 0.001 0.000 0.198 130 D C 2.823 178.879 176.300 -0.406 0.000 0.982 130 D CA 1.137 54.795 54.000 -0.570 0.000 0.828 130 D CB -0.485 40.057 40.800 -0.429 0.000 0.967 130 D HN 0.291 nan 8.370 nan 0.000 0.464 131 A N 0.475 123.168 122.820 -0.212 0.000 2.024 131 A HA -0.174 4.146 4.320 0.001 0.000 0.220 131 A C 1.800 179.296 177.584 -0.147 0.000 1.164 131 A CA 1.471 53.497 52.037 -0.018 0.000 0.643 131 A CB -0.172 18.913 19.000 0.142 0.000 0.806 131 A HN 0.049 nan 8.150 nan 0.000 0.451 132 D N -0.679 119.482 120.400 -0.398 0.000 2.342 132 D HA 0.063 4.703 4.640 0.001 0.000 0.221 132 D C -0.433 175.694 176.300 -0.288 0.000 1.101 132 D CA 0.268 54.083 54.000 -0.308 0.000 0.837 132 D CB 0.056 40.566 40.800 -0.483 0.000 0.938 132 D HN 0.234 nan 8.370 nan 0.000 0.508 133 T N 1.457 115.660 114.554 -0.585 0.000 2.744 133 T HA 0.212 4.563 4.350 0.001 0.000 0.291 133 T C -1.678 172.704 174.700 -0.530 0.000 0.957 133 T CA -1.448 60.049 62.100 -1.005 0.000 1.002 133 T CB 2.089 69.996 68.868 -1.601 0.000 0.919 133 T HN -0.080 nan 8.240 nan 0.000 0.468 134 P HA -0.182 nan 4.420 nan 0.000 0.217 134 P C 0.863 177.947 177.300 -0.361 0.000 1.162 134 P CA 1.395 64.289 63.100 -0.343 0.000 0.901 134 P CB -0.021 31.407 31.700 -0.453 0.000 0.793 135 Y N -1.848 118.151 120.300 -0.502 0.000 2.293 135 Y HA -0.181 4.369 4.550 0.001 0.000 0.291 135 Y C 2.686 178.397 175.900 -0.315 0.000 1.137 135 Y CA 1.263 59.057 58.100 -0.510 0.000 1.202 135 Y CB -1.217 36.816 38.460 -0.712 0.000 0.990 135 Y HN 0.244 nan 8.280 nan 0.000 0.537 136 H N -1.622 117.253 119.070 -0.326 0.000 2.395 136 H HA -0.010 4.547 4.556 0.001 0.000 0.299 136 H C 2.224 177.506 175.328 -0.075 0.000 1.070 136 H CA 0.898 56.755 56.048 -0.319 0.000 1.356 136 H CB -0.001 29.417 29.762 -0.574 0.000 1.401 136 H HN 0.347 nan 8.280 nan 0.000 0.524 137 A N 0.839 123.641 122.820 -0.030 0.000 2.066 137 A HA 0.099 4.420 4.320 0.001 0.000 0.218 137 A C 2.295 179.828 177.584 -0.084 0.000 1.157 137 A CA 1.097 53.108 52.037 -0.043 0.000 0.670 137 A CB -0.198 18.755 19.000 -0.078 0.000 0.804 137 A HN 0.397 nan 8.150 nan 0.000 0.453 138 A N -1.387 121.336 122.820 -0.161 0.000 2.348 138 A HA 0.267 4.587 4.320 0.001 0.000 0.224 138 A C 0.782 178.246 177.584 -0.201 0.000 1.227 138 A CA 0.304 52.200 52.037 -0.235 0.000 0.885 138 A CB -0.307 18.326 19.000 -0.612 0.000 0.933 138 A HN 0.437 nan 8.150 nan 0.000 0.506 139 N N -0.602 118.075 118.700 -0.038 0.000 2.725 139 N HA -0.131 4.609 4.740 0.001 0.000 0.249 139 N C -0.571 174.893 175.510 -0.078 0.000 1.103 139 N CA 0.957 54.027 53.050 0.032 0.000 0.707 139 N CB -1.116 37.352 38.487 -0.031 0.000 1.043 139 N HN 0.220 nan 8.380 nan 0.000 0.553 140 V N 1.690 121.535 119.914 -0.115 0.000 2.320 140 V HA 0.187 4.308 4.120 0.001 0.000 0.265 140 V C 1.242 177.494 176.094 0.264 0.000 1.048 140 V CA -0.278 61.961 62.300 -0.101 0.000 0.865 140 V CB 1.162 32.693 31.823 -0.488 0.000 1.043 140 V HN 0.308 nan 8.190 nan 0.000 0.474 141 T N 2.501 117.114 114.554 0.099 0.000 2.771 141 T HA 0.492 4.842 4.350 0.001 0.000 0.290 141 T C 1.490 176.180 174.700 -0.017 0.000 1.005 141 T CA 0.108 62.222 62.100 0.023 0.000 0.944 141 T CB 1.342 70.107 68.868 -0.172 0.000 1.147 141 T HN 0.573 nan 8.240 nan 0.000 0.534 142 A N -0.126 122.562 122.820 -0.220 0.000 1.969 142 A HA 0.094 4.414 4.320 0.001 0.000 0.218 142 A C 2.370 179.931 177.584 -0.039 0.000 1.169 142 A CA 1.198 53.151 52.037 -0.140 0.000 0.635 142 A CB -1.163 17.727 19.000 -0.183 0.000 0.810 142 A HN 0.655 nan 8.150 nan 0.000 0.445 143 V N 0.700 120.583 119.914 -0.051 0.000 2.358 143 V HA -0.198 3.922 4.120 0.001 0.000 0.246 143 V C 1.982 178.074 176.094 -0.003 0.000 1.047 143 V CA 2.169 64.452 62.300 -0.028 0.000 1.035 143 V CB -0.646 31.148 31.823 -0.048 0.000 0.658 143 V HN 0.533 nan 8.190 nan 0.000 0.452 144 D N -0.459 119.942 120.400 0.001 0.000 2.183 144 D HA 0.014 4.654 4.640 0.001 0.000 0.203 144 D C 1.110 177.451 176.300 0.068 0.000 0.969 144 D CA 1.132 55.146 54.000 0.023 0.000 0.842 144 D CB 0.265 41.070 40.800 0.007 0.000 0.957 144 D HN 0.453 nan 8.370 nan 0.000 0.484 145 S N -0.727 115.037 115.700 0.105 0.000 2.535 145 S HA 0.258 4.728 4.470 0.001 0.000 0.272 145 S C -2.440 172.255 174.600 0.160 0.000 1.149 145 S CA -1.105 57.188 58.200 0.156 0.000 0.888 145 S CB 2.256 65.605 63.200 0.249 0.000 1.110 145 S HN -0.267 nan 8.310 nan 0.000 0.463 146 P HA 0.134 nan 4.420 nan 0.000 0.237 146 P C 1.352 178.753 177.300 0.168 0.000 1.178 146 P CA 0.663 63.842 63.100 0.132 0.000 0.766 146 P CB -0.352 31.419 31.700 0.118 0.000 0.876 147 G N -0.505 108.433 108.800 0.229 0.000 2.471 147 G HA2 -0.253 3.707 3.960 0.001 0.000 0.219 147 G HA3 -0.253 3.707 3.960 0.001 0.000 0.219 147 G C 1.449 176.143 174.900 -0.345 0.000 1.125 147 G CA 0.668 45.917 45.100 0.248 0.000 0.775 147 G HN 0.349 nan 8.290 nan 0.000 0.548 148 H N -0.248 118.515 119.070 -0.511 0.000 2.270 148 H HA -0.055 4.501 4.556 0.001 0.000 0.299 148 H C 2.636 177.748 175.328 -0.360 0.000 1.077 148 H CA 1.721 57.292 56.048 -0.795 0.000 1.294 148 H CB 0.095 29.696 29.762 -0.268 0.000 1.371 148 H HN 0.108 nan 8.280 nan 0.000 0.491 149 V N 0.929 120.909 119.914 0.109 0.000 2.427 149 V HA -0.216 3.904 4.120 0.001 0.000 0.248 149 V C 2.213 178.388 176.094 0.135 0.000 1.051 149 V CA 1.993 64.368 62.300 0.125 0.000 1.048 149 V CB -0.401 31.480 31.823 0.096 0.000 0.666 149 V HN 0.395 nan 8.190 nan 0.000 0.456 150 K N -0.506 119.999 120.400 0.176 0.000 2.026 150 K HA -0.182 4.138 4.320 0.001 0.000 0.208 150 K C 2.103 178.932 176.600 0.382 0.000 1.048 150 K CA 1.956 58.447 56.287 0.340 0.000 0.929 150 K CB -0.386 32.406 32.500 0.486 0.000 0.713 150 K HN 0.427 nan 8.250 nan 0.000 0.439 151 F N 2.389 122.294 119.950 -0.076 0.000 2.134 151 F HA -0.193 4.334 4.527 0.001 0.000 0.299 151 F C 1.996 177.830 175.800 0.057 0.000 1.097 151 F CA 1.537 59.338 58.000 -0.332 0.000 1.264 151 F CB 0.113 38.615 39.000 -0.830 0.000 1.001 151 F HN 0.059 nan 8.300 nan 0.000 0.479 152 E N -0.808 119.420 120.200 0.047 0.000 2.106 152 E HA -0.164 4.187 4.350 0.001 0.000 0.192 152 E C 2.095 178.769 176.600 0.123 0.000 0.984 152 E CA 1.651 58.121 56.400 0.117 0.000 0.806 152 E CB -0.211 29.560 29.700 0.118 0.000 0.750 152 E HN 0.356 nan 8.360 nan 0.000 0.458 153 T N 0.772 115.416 114.554 0.149 0.000 2.777 153 T HA -0.141 4.209 4.350 0.001 0.000 0.266 153 T C 1.465 176.264 174.700 0.165 0.000 1.040 153 T CA 0.878 63.067 62.100 0.149 0.000 1.141 153 T CB -0.330 68.642 68.868 0.174 0.000 0.868 153 T HN 0.199 nan 8.240 nan 0.000 0.444 154 F N 2.157 122.158 119.950 0.086 0.000 2.126 154 F HA -0.058 4.470 4.527 0.001 0.000 0.299 154 F C 2.364 178.166 175.800 0.003 0.000 1.096 154 F CA 1.200 59.270 58.000 0.116 0.000 1.255 154 F CB -0.400 38.788 39.000 0.313 0.000 0.997 154 F HN 0.137 nan 8.300 nan 0.000 0.479 155 A N -0.235 122.588 122.820 0.004 0.000 1.929 155 A HA -0.149 4.171 4.320 0.001 0.000 0.216 155 A C 2.022 179.534 177.584 -0.120 0.000 1.176 155 A CA 1.536 53.507 52.037 -0.111 0.000 0.628 155 A CB -0.864 18.043 19.000 -0.156 0.000 0.816 155 A HN 0.489 nan 8.150 nan 0.000 0.444 156 E N 0.882 121.041 120.200 -0.068 0.000 2.051 156 E HA -0.199 4.152 4.350 0.001 0.000 0.192 156 E C 1.155 177.698 176.600 -0.095 0.000 0.991 156 E CA 1.781 58.140 56.400 -0.068 0.000 0.799 156 E CB -0.279 29.418 29.700 -0.004 0.000 0.748 156 E HN 0.515 nan 8.360 nan 0.000 0.449 157 D N -0.347 119.989 120.400 -0.107 0.000 2.264 157 D HA -0.079 4.561 4.640 0.001 0.000 0.208 157 D C 1.070 177.245 176.300 -0.208 0.000 0.966 157 D CA 0.789 54.707 54.000 -0.137 0.000 0.864 157 D CB -0.028 40.696 40.800 -0.126 0.000 0.933 157 D HN 0.219 nan 8.370 nan 0.000 0.499 158 R N 0.356 120.694 120.500 -0.269 0.000 2.546 158 R HA 0.125 4.466 4.340 0.001 0.000 0.320 158 R C 1.827 177.916 176.300 -0.353 0.000 1.021 158 R CA -0.135 55.741 56.100 -0.373 0.000 1.088 158 R CB 0.448 30.432 30.300 -0.528 0.000 1.278 158 R HN 0.176 nan 8.270 nan 0.000 0.557 159 K N 0.611 120.898 120.400 -0.189 0.000 2.113 159 K HA -0.196 4.124 4.320 0.001 0.000 0.208 159 K C 0.552 177.051 176.600 -0.167 0.000 1.047 159 K CA 1.838 58.042 56.287 -0.138 0.000 0.928 159 K CB -0.065 32.349 32.500 -0.144 0.000 0.716 159 K HN -0.025 nan 8.250 nan 0.000 0.446 160 D N 1.331 121.618 120.400 -0.188 0.000 2.178 160 D HA -0.141 4.499 4.640 0.001 0.000 0.201 160 D C 1.927 178.105 176.300 -0.203 0.000 0.980 160 D CA 1.320 55.222 54.000 -0.163 0.000 0.842 160 D CB -0.090 40.628 40.800 -0.137 0.000 0.948 160 D HN 0.478 nan 8.370 nan 0.000 0.472 161 Q N -0.914 118.679 119.800 -0.344 0.000 2.378 161 Q HA -0.023 4.317 4.340 0.001 0.000 0.205 161 Q C 1.162 176.938 176.000 -0.373 0.000 0.954 161 Q CA 0.552 56.114 55.803 -0.402 0.000 0.901 161 Q CB 0.015 28.399 28.738 -0.589 0.000 0.981 161 Q HN 0.500 nan 8.270 nan 0.000 0.483 162 Y N 0.467 120.690 120.300 -0.127 0.000 2.466 162 Y HA 0.140 4.691 4.550 0.001 0.000 0.272 162 Y C 0.232 176.056 175.900 -0.127 0.000 1.169 162 Y CA -0.566 57.453 58.100 -0.134 0.000 1.285 162 Y CB 0.464 38.810 38.460 -0.189 0.000 1.078 162 Y HN -0.132 nan 8.280 nan 0.000 0.523 163 K N 2.238 122.635 120.400 -0.004 0.000 2.382 163 K HA 0.276 4.596 4.320 0.001 0.000 0.275 163 K C -0.252 176.344 176.600 -0.008 0.000 1.009 163 K CA -0.017 56.257 56.287 -0.022 0.000 0.970 163 K CB 0.716 33.191 32.500 -0.041 0.000 0.934 163 K HN 0.234 nan 8.250 nan 0.000 0.479 164 I N -0.789 119.777 120.570 -0.005 0.000 2.934 164 I HA 0.382 4.553 4.170 0.001 0.000 0.306 164 I C -0.284 175.837 176.117 0.007 0.000 1.110 164 I CA -1.044 60.256 61.300 0.001 0.000 1.019 164 I CB 2.152 40.152 38.000 -0.000 0.000 1.227 164 I HN 0.498 nan 8.210 nan 0.000 0.434 165 N N 0.752 119.459 118.700 0.011 0.000 2.299 165 N HA 0.278 5.018 4.740 0.001 0.000 0.246 165 N C -0.392 175.138 175.510 0.032 0.000 1.254 165 N CA -0.293 52.770 53.050 0.021 0.000 0.879 165 N CB 1.034 39.531 38.487 0.015 0.000 1.214 165 N HN 0.866 nan 8.380 nan 0.000 0.510 166 T N -1.655 112.918 114.554 0.031 0.000 2.893 166 T HA 0.236 4.586 4.350 0.001 0.000 0.337 166 T C 0.189 174.899 174.700 0.017 0.000 1.587 166 T CA -0.036 62.089 62.100 0.043 0.000 1.066 166 T CB 0.700 69.588 68.868 0.033 0.000 1.414 166 T HN 0.168 nan 8.240 nan 0.000 0.488 167 T N 0.085 114.651 114.554 0.019 0.000 3.081 167 T HA 0.414 4.764 4.350 0.001 0.000 0.255 167 T C 1.714 176.343 174.700 -0.118 0.000 1.113 167 T CA 1.183 63.209 62.100 -0.123 0.000 1.082 167 T CB -0.174 68.499 68.868 -0.325 0.000 0.939 167 T HN 1.938 nan 8.240 nan 0.000 0.506 168 G N 0.169 108.953 108.800 -0.027 0.000 2.194 168 G HA2 -0.186 3.774 3.960 0.001 0.000 0.236 168 G HA3 -0.186 3.774 3.960 0.001 0.000 0.236 168 G C 0.180 175.091 174.900 0.018 0.000 0.987 168 G CA 0.035 45.125 45.100 -0.016 0.000 0.635 168 G HN 0.742 nan 8.290 nan 0.000 0.520 169 S N 0.056 115.794 115.700 0.064 0.000 2.638 169 S HA 0.792 5.263 4.470 0.001 0.000 0.302 169 S C -0.285 174.446 174.600 0.218 0.000 1.096 169 S CA -0.843 57.448 58.200 0.152 0.000 0.953 169 S CB 2.182 65.512 63.200 0.218 0.000 1.107 169 S HN 0.303 nan 8.310 nan 0.000 0.503 170 K N 1.184 121.676 120.400 0.152 0.000 2.238 170 K HA 0.367 4.688 4.320 0.001 0.000 0.239 170 K C 1.302 177.869 176.600 -0.055 0.000 0.987 170 K CA -0.392 55.902 56.287 0.012 0.000 0.857 170 K CB 1.039 33.534 32.500 -0.008 0.000 1.154 170 K HN 0.834 nan 8.250 nan 0.000 0.439 171 T N -1.686 112.637 114.554 -0.385 0.000 2.897 171 T HA -0.129 4.222 4.350 0.001 0.000 0.271 171 T C 1.183 175.806 174.700 -0.129 0.000 1.084 171 T CA 1.253 63.023 62.100 -0.550 0.000 1.123 171 T CB -0.051 68.364 68.868 -0.756 0.000 0.865 171 T HN 0.346 nan 8.240 nan 0.000 0.496 172 N N 1.699 120.376 118.700 -0.039 0.000 2.309 172 N HA -0.011 4.729 4.740 0.001 0.000 0.182 172 N C 0.266 175.809 175.510 0.056 0.000 1.018 172 N CA 0.690 53.751 53.050 0.019 0.000 0.876 172 N CB -0.280 38.217 38.487 0.017 0.000 0.972 172 N HN 0.591 nan 8.380 nan 0.000 0.434 173 D N -0.089 120.369 120.400 0.096 0.000 2.371 173 D HA 0.121 4.761 4.640 0.001 0.000 0.242 173 D C 1.253 177.641 176.300 0.147 0.000 1.218 173 D CA -0.064 54.012 54.000 0.126 0.000 0.945 173 D CB 0.588 41.479 40.800 0.152 0.000 1.137 173 D HN -0.003 nan 8.370 nan 0.000 0.464 174 A N 0.842 123.737 122.820 0.126 0.000 1.892 174 A HA -0.250 4.071 4.320 0.001 0.000 0.218 174 A C 2.017 179.679 177.584 0.129 0.000 1.188 174 A CA 1.479 53.582 52.037 0.110 0.000 0.631 174 A CB -1.041 18.016 19.000 0.095 0.000 0.822 174 A HN 0.631 nan 8.150 nan 0.000 0.447 175 F N -0.896 119.067 119.950 0.022 0.000 2.091 175 F HA -0.281 4.246 4.527 0.001 0.000 0.299 175 F C 2.095 177.844 175.800 -0.085 0.000 1.103 175 F CA 2.235 60.210 58.000 -0.041 0.000 1.228 175 F CB -0.249 38.661 39.000 -0.150 0.000 0.984 175 F HN 0.336 nan 8.300 nan 0.000 0.477 176 Y N -0.380 119.876 120.300 -0.073 0.000 2.301 176 Y HA -0.087 4.463 4.550 0.001 0.000 0.295 176 Y C 2.910 178.705 175.900 -0.175 0.000 1.119 176 Y CA 0.982 58.917 58.100 -0.276 0.000 1.162 176 Y CB -0.701 37.505 38.460 -0.423 0.000 1.046 176 Y HN 0.154 nan 8.280 nan 0.000 0.538 177 S N -0.063 115.677 115.700 0.066 0.000 2.423 177 S HA -0.151 4.320 4.470 0.001 0.000 0.231 177 S C 1.550 176.116 174.600 -0.057 0.000 1.014 177 S CA 1.238 59.447 58.200 0.015 0.000 0.965 177 S CB -0.432 62.784 63.200 0.027 0.000 0.785 177 S HN 0.350 nan 8.310 nan 0.000 0.495 178 N N 1.551 120.216 118.700 -0.059 0.000 2.520 178 N HA 0.190 4.931 4.740 0.001 0.000 0.185 178 N C 1.357 176.766 175.510 -0.168 0.000 1.068 178 N CA 0.718 53.730 53.050 -0.064 0.000 0.911 178 N CB -0.443 38.045 38.487 0.002 0.000 0.961 178 N HN 0.543 nan 8.380 nan 0.000 0.446 179 I N 0.012 120.392 120.570 -0.317 0.000 2.761 179 I HA -0.101 4.070 4.170 0.001 0.000 0.261 179 I C 1.428 177.054 176.117 -0.819 0.000 1.198 179 I CA 0.636 61.491 61.300 -0.742 0.000 1.482 179 I CB 0.110 37.680 38.000 -0.716 0.000 1.100 179 I HN 0.059 nan 8.210 nan 0.000 0.445 180 L N -0.785 120.162 121.223 -0.460 0.000 2.477 180 L HA 0.014 4.355 4.340 0.001 0.000 0.220 180 L C 2.363 179.072 176.870 -0.267 0.000 1.106 180 L CA 0.356 54.953 54.840 -0.405 0.000 0.851 180 L CB -0.730 41.112 42.059 -0.362 0.000 0.994 180 L HN 0.111 nan 8.230 nan 0.000 0.462 181 T N -0.001 114.431 114.554 -0.202 0.000 2.635 181 T HA -0.177 4.173 4.350 0.001 0.000 0.267 181 T C 1.088 175.740 174.700 -0.080 0.000 1.040 181 T CA 1.290 63.325 62.100 -0.107 0.000 1.156 181 T CB -0.317 68.515 68.868 -0.059 0.000 0.863 181 T HN 0.156 nan 8.240 nan 0.000 0.430 182 N N 1.747 120.398 118.700 -0.081 0.000 2.411 182 N HA 0.006 4.746 4.740 0.001 0.000 0.259 182 N C 0.903 176.390 175.510 -0.037 0.000 1.103 182 N CA -0.072 52.970 53.050 -0.013 0.000 0.954 182 N CB 1.139 39.676 38.487 0.083 0.000 1.085 182 N HN 0.183 nan 8.380 nan 0.000 0.485 183 E N 2.613 122.808 120.200 -0.010 0.000 2.150 183 E HA -0.193 4.158 4.350 0.001 0.000 0.193 183 E C -0.699 175.931 176.600 0.049 0.000 0.985 183 E CA 0.687 57.086 56.400 -0.001 0.000 0.814 183 E CB 0.058 29.761 29.700 0.005 0.000 0.752 183 E HN 0.634 nan 8.360 nan 0.000 0.466 184 D N 0.013 120.458 120.400 0.076 0.000 2.352 184 D HA -0.003 4.637 4.640 0.001 0.000 0.245 184 D C 0.694 177.102 176.300 0.181 0.000 1.224 184 D CA -0.218 53.854 54.000 0.120 0.000 0.879 184 D CB -0.183 40.674 40.800 0.095 0.000 1.057 184 D HN -0.009 nan 8.370 nan 0.000 0.491 185 F N 4.338 124.355 119.950 0.112 0.000 2.065 185 F HA -0.232 4.296 4.527 0.001 0.000 0.298 185 F C 1.592 177.524 175.800 0.221 0.000 1.112 185 F CA 1.815 59.934 58.000 0.199 0.000 1.212 185 F CB -0.293 38.798 39.000 0.152 0.000 0.975 185 F HN 0.462 nan 8.300 nan 0.000 0.476 186 N N -0.345 118.503 118.700 0.247 0.000 2.061 186 N HA -0.247 4.493 4.740 0.001 0.000 0.193 186 N C 1.956 177.439 175.510 -0.044 0.000 1.030 186 N CA 1.810 54.917 53.050 0.096 0.000 0.856 186 N CB -0.343 38.220 38.487 0.127 0.000 1.023 186 N HN 0.417 nan 8.380 nan 0.000 0.424 187 S N -0.239 115.468 115.700 0.012 0.000 2.406 187 S HA -0.140 4.331 4.470 0.001 0.000 0.228 187 S C 1.642 176.216 174.600 -0.043 0.000 1.020 187 S CA 0.407 58.607 58.200 0.000 0.000 0.965 187 S CB -0.641 62.587 63.200 0.047 0.000 0.798 187 S HN 0.592 nan 8.310 nan 0.000 0.488 188 W N 2.471 123.670 121.300 -0.169 0.000 2.379 188 W HA 0.028 4.688 4.660 0.001 0.000 0.307 188 W C 2.612 178.990 176.519 -0.234 0.000 1.200 188 W CA 1.220 58.438 57.345 -0.212 0.000 1.297 188 W CB -0.891 28.385 29.460 -0.306 0.000 1.140 188 W HN 0.306 nan 8.180 nan 0.000 0.507 189 S N 0.537 115.694 115.700 -0.906 0.000 2.359 189 S HA -0.302 4.168 4.470 0.001 0.000 0.224 189 S C 2.123 176.435 174.600 -0.480 0.000 1.035 189 S CA 2.045 59.644 58.200 -1.000 0.000 1.018 189 S CB -0.767 62.006 63.200 -0.711 0.000 0.876 189 S HN 0.391 nan 8.310 nan 0.000 0.448 190 K N 0.301 120.526 120.400 -0.292 0.000 2.020 190 K HA -0.140 4.180 4.320 0.001 0.000 0.212 190 K C 1.964 178.548 176.600 -0.026 0.000 1.050 190 K CA 1.777 57.985 56.287 -0.133 0.000 0.929 190 K CB -0.191 32.273 32.500 -0.061 0.000 0.714 190 K HN 0.313 nan 8.250 nan 0.000 0.443 191 E N -0.139 120.007 120.200 -0.090 0.000 2.208 191 E HA -0.145 4.206 4.350 0.001 0.000 0.193 191 E C 1.736 178.310 176.600 -0.044 0.000 0.988 191 E CA 0.632 57.015 56.400 -0.029 0.000 0.828 191 E CB -0.248 29.437 29.700 -0.025 0.000 0.763 191 E HN 0.334 nan 8.360 nan 0.000 0.478 192 F N 1.750 121.435 119.950 -0.443 0.000 2.113 192 F HA -0.079 4.449 4.527 0.001 0.000 0.297 192 F C 2.257 178.064 175.800 0.012 0.000 1.103 192 F CA 1.459 59.212 58.000 -0.412 0.000 1.248 192 F CB -0.325 37.997 39.000 -1.131 0.000 0.999 192 F HN -0.011 nan 8.300 nan 0.000 0.475 193 A N 0.557 123.475 122.820 0.163 0.000 1.933 193 A HA -0.192 4.129 4.320 0.001 0.000 0.218 193 A C 2.381 180.261 177.584 0.493 0.000 1.175 193 A CA 1.624 53.920 52.037 0.431 0.000 0.628 193 A CB -0.883 18.330 19.000 0.355 0.000 0.814 193 A HN 0.479 nan 8.150 nan 0.000 0.444 194 R N 0.517 121.266 120.500 0.415 0.000 2.083 194 R HA -0.163 4.178 4.340 0.001 0.000 0.237 194 R C 2.434 178.796 176.300 0.103 0.000 1.137 194 R CA 2.227 58.532 56.100 0.341 0.000 0.951 194 R CB -0.356 30.105 30.300 0.268 0.000 0.851 194 R HN 0.642 nan 8.270 nan 0.000 0.434 195 S N -0.312 115.385 115.700 -0.004 0.000 2.368 195 S HA -0.131 4.340 4.470 0.001 0.000 0.225 195 S C 1.912 176.424 174.600 -0.147 0.000 1.030 195 S CA 1.077 59.191 58.200 -0.142 0.000 0.999 195 S CB -0.670 62.365 63.200 -0.274 0.000 0.844 195 S HN 0.369 nan 8.310 nan 0.000 0.459 196 F N 2.382 122.323 119.950 -0.015 0.000 2.146 196 F HA 0.110 4.638 4.527 0.001 0.000 0.298 196 F C 2.909 178.728 175.800 0.031 0.000 1.096 196 F CA 0.863 58.884 58.000 0.034 0.000 1.275 196 F CB -0.560 38.542 39.000 0.171 0.000 1.008 196 F HN 0.323 nan 8.300 nan 0.000 0.480 197 A N -0.424 122.548 122.820 0.252 0.000 1.968 197 A HA -0.176 4.145 4.320 0.001 0.000 0.217 197 A C 2.036 179.618 177.584 -0.004 0.000 1.169 197 A CA 1.548 53.658 52.037 0.121 0.000 0.638 197 A CB -0.487 18.636 19.000 0.206 0.000 0.812 197 A HN 0.203 nan 8.150 nan 0.000 0.446 198 K N -0.065 120.315 120.400 -0.033 0.000 2.057 198 K HA -0.068 4.253 4.320 0.001 0.000 0.206 198 K C 1.890 178.471 176.600 -0.031 0.000 1.050 198 K CA 2.262 58.507 56.287 -0.070 0.000 0.935 198 K CB -0.977 31.470 32.500 -0.089 0.000 0.715 198 K HN 0.360 nan 8.250 nan 0.000 0.439 199 T N 0.407 114.951 114.554 -0.016 0.000 2.746 199 T HA -0.109 4.241 4.350 0.001 0.000 0.267 199 T C 1.773 176.477 174.700 0.006 0.000 1.039 199 T CA 1.452 63.550 62.100 -0.003 0.000 1.142 199 T CB -0.474 68.391 68.868 -0.005 0.000 0.866 199 T HN 0.383 nan 8.240 nan 0.000 0.444 200 A N 1.620 124.444 122.820 0.007 0.000 1.877 200 A HA -0.109 4.211 4.320 0.001 0.000 0.216 200 A C 2.226 179.771 177.584 -0.065 0.000 1.186 200 A CA 1.937 53.952 52.037 -0.037 0.000 0.620 200 A CB -0.560 18.405 19.000 -0.058 0.000 0.822 200 A HN 0.478 nan 8.150 nan 0.000 0.443 201 K N -0.512 119.862 120.400 -0.044 0.000 2.032 201 K HA -0.232 4.089 4.320 0.001 0.000 0.209 201 K C 1.360 178.019 176.600 0.098 0.000 1.048 201 K CA 1.845 58.126 56.287 -0.010 0.000 0.927 201 K CB -0.289 32.213 32.500 0.003 0.000 0.712 201 K HN 0.359 nan 8.250 nan 0.000 0.441 202 D N 0.937 121.391 120.400 0.089 0.000 2.149 202 D HA -0.160 4.481 4.640 0.001 0.000 0.198 202 D C 1.944 178.302 176.300 0.098 0.000 0.990 202 D CA 0.932 55.011 54.000 0.131 0.000 0.839 202 D CB -0.109 40.731 40.800 0.067 0.000 0.948 202 D HN 0.267 nan 8.370 nan 0.000 0.460 203 L N -0.221 121.018 121.223 0.028 0.000 2.131 203 L HA -0.189 4.152 4.340 0.001 0.000 0.210 203 L C 2.366 179.134 176.870 -0.170 0.000 1.092 203 L CA 0.738 55.575 54.840 -0.006 0.000 0.759 203 L CB -0.402 41.624 42.059 -0.054 0.000 0.903 203 L HN 0.084 nan 8.230 nan 0.000 0.435 204 Y N -0.161 119.918 120.300 -0.368 0.000 2.145 204 Y HA -0.304 4.247 4.550 0.001 0.000 0.286 204 Y C 2.306 177.865 175.900 -0.568 0.000 1.145 204 Y CA 1.540 59.243 58.100 -0.662 0.000 1.148 204 Y CB -0.524 37.395 38.460 -0.902 0.000 0.981 204 Y HN 0.053 nan 8.280 nan 0.000 0.507 205 Y N -0.264 119.820 120.300 -0.359 0.000 2.314 205 Y HA -0.166 4.384 4.550 0.001 0.000 0.293 205 Y C 2.874 178.594 175.900 -0.301 0.000 1.129 205 Y CA 1.458 59.354 58.100 -0.341 0.000 1.201 205 Y CB -0.268 38.124 38.460 -0.113 0.000 0.999 205 Y HN 0.308 nan 8.280 nan 0.000 0.541 206 S N -2.043 113.611 115.700 -0.078 0.000 2.468 206 S HA -0.005 4.465 4.470 0.001 0.000 0.226 206 S C 0.979 175.402 174.600 -0.295 0.000 1.051 206 S CA 0.859 58.992 58.200 -0.113 0.000 0.943 206 S CB -0.136 63.095 63.200 0.051 0.000 0.810 206 S HN 0.468 nan 8.310 nan 0.000 0.509 207 H N -0.052 118.940 119.070 -0.130 0.000 3.583 207 H HA 0.595 5.152 4.556 0.001 0.000 0.251 207 H C 1.728 176.993 175.328 -0.106 0.000 1.060 207 H CA 0.369 56.389 56.048 -0.046 0.000 1.159 207 H CB 0.469 30.295 29.762 0.107 0.000 1.496 207 H HN 0.480 nan 8.280 nan 0.000 0.540 208 A N 0.744 123.385 122.820 -0.299 0.000 2.308 208 A HA 0.100 4.421 4.320 0.001 0.000 0.217 208 A C 0.660 177.892 177.584 -0.587 0.000 1.216 208 A CA -0.103 51.511 52.037 -0.706 0.000 0.864 208 A CB -0.646 17.640 19.000 -1.190 0.000 0.902 208 A HN 0.542 nan 8.150 nan 0.000 0.499 209 N N -1.444 116.952 118.700 -0.508 0.000 2.347 209 N HA 0.165 4.906 4.740 0.001 0.000 0.253 209 N C 0.624 176.243 175.510 0.181 0.000 1.274 209 N CA -0.441 52.392 53.050 -0.362 0.000 0.941 209 N CB 0.135 38.122 38.487 -0.834 0.000 1.200 209 N HN -0.071 nan 8.380 nan 0.000 0.514 210 M N -0.391 119.341 119.600 0.219 0.000 2.629 210 M HA -0.032 4.448 4.480 0.001 0.000 0.257 210 M C 0.469 176.777 176.300 0.014 0.000 1.071 210 M CA 0.875 56.291 55.300 0.193 0.000 1.077 210 M CB -1.253 31.451 32.600 0.173 0.000 1.423 210 M HN 0.624 nan 8.290 nan 0.000 0.508 211 S N -1.050 114.635 115.700 -0.025 0.000 2.557 211 S HA 0.103 4.573 4.470 0.001 0.000 0.223 211 S C 0.614 175.151 174.600 -0.104 0.000 0.969 211 S CA -0.439 57.715 58.200 -0.075 0.000 0.927 211 S CB 0.250 63.407 63.200 -0.071 0.000 0.806 211 S HN 0.398 nan 8.310 nan 0.000 0.489 212 C N 2.282 121.536 119.300 -0.078 0.000 2.349 212 C HA 0.737 5.198 4.460 0.001 0.000 0.361 212 C C 1.201 176.026 174.990 -0.275 0.000 1.189 212 C CA -1.099 57.865 59.018 -0.089 0.000 2.155 212 C CB 1.138 28.915 27.740 0.061 0.000 2.336 212 C HN 0.550 nan 8.230 nan 0.000 0.540 213 S N -0.021 115.557 115.700 -0.204 0.000 2.645 213 S HA 0.219 4.690 4.470 0.001 0.000 0.266 213 S C 0.493 174.889 174.600 -0.340 0.000 1.258 213 S CA -0.383 57.648 58.200 -0.282 0.000 0.990 213 S CB 0.287 63.443 63.200 -0.074 0.000 0.967 213 S HN 0.818 nan 8.310 nan 0.000 0.556 214 W N 0.338 121.530 121.300 -0.181 0.000 2.342 214 W HA -0.058 4.602 4.660 0.001 0.000 0.297 214 W C 1.705 178.293 176.519 0.115 0.000 1.213 214 W CA 0.941 58.215 57.345 -0.118 0.000 1.251 214 W CB -0.301 29.130 29.460 -0.048 0.000 1.136 214 W HN 0.680 nan 8.180 nan 0.000 0.526 215 D N -0.127 120.468 120.400 0.324 0.000 2.178 215 D HA -0.136 4.504 4.640 0.001 0.000 0.202 215 D C 1.707 178.221 176.300 0.357 0.000 0.974 215 D CA 1.276 55.467 54.000 0.318 0.000 0.841 215 D CB -0.390 40.540 40.800 0.218 0.000 0.953 215 D HN 0.328 nan 8.370 nan 0.000 0.478 216 E N -0.514 119.877 120.200 0.319 0.000 2.107 216 E HA -0.133 4.218 4.350 0.001 0.000 0.191 216 E C 1.861 178.794 176.600 0.554 0.000 0.982 216 E CA 0.479 57.138 56.400 0.431 0.000 0.809 216 E CB -0.047 29.817 29.700 0.273 0.000 0.756 216 E HN 0.299 nan 8.360 nan 0.000 0.459 217 W N 1.491 122.884 121.300 0.154 0.000 2.363 217 W HA -0.149 4.512 4.660 0.001 0.000 0.296 217 W C 2.023 178.744 176.519 0.338 0.000 1.212 217 W CA 1.191 58.627 57.345 0.151 0.000 1.260 217 W CB -0.895 28.367 29.460 -0.330 0.000 1.131 217 W HN 0.159 nan 8.180 nan 0.000 0.530 218 D N -1.537 119.264 120.400 0.668 0.000 2.117 218 D HA -0.285 4.355 4.640 0.001 0.000 0.197 218 D C 2.044 178.619 176.300 0.458 0.000 0.987 218 D CA 1.541 55.966 54.000 0.708 0.000 0.829 218 D CB -0.593 40.577 40.800 0.618 0.000 0.961 218 D HN 0.165 nan 8.370 nan 0.000 0.460 219 Y N 0.570 121.030 120.300 0.266 0.000 2.200 219 Y HA -0.078 4.472 4.550 0.001 0.000 0.290 219 Y C 2.171 178.082 175.900 0.018 0.000 1.137 219 Y CA 1.884 60.044 58.100 0.098 0.000 1.163 219 Y CB -0.579 37.891 38.460 0.016 0.000 0.988 219 Y HN 0.044 nan 8.280 nan 0.000 0.518 220 A N 0.485 123.409 122.820 0.173 0.000 1.877 220 A HA -0.130 4.191 4.320 0.001 0.000 0.216 220 A C 2.411 180.079 177.584 0.139 0.000 1.186 220 A CA 1.969 54.060 52.037 0.090 0.000 0.620 220 A CB -1.512 17.571 19.000 0.138 0.000 0.822 220 A HN 0.595 nan 8.150 nan 0.000 0.443 221 A N -0.320 122.631 122.820 0.218 0.000 1.898 221 A HA -0.149 4.171 4.320 0.001 0.000 0.216 221 A C 2.151 179.347 177.584 -0.647 0.000 1.181 221 A CA 1.937 53.900 52.037 -0.123 0.000 0.620 221 A CB -0.452 18.369 19.000 -0.299 0.000 0.819 221 A HN 0.554 nan 8.150 nan 0.000 0.442 222 K N -0.189 119.819 120.400 -0.654 0.000 2.026 222 K HA -0.108 4.212 4.320 0.001 0.000 0.208 222 K C 1.810 178.219 176.600 -0.318 0.000 1.048 222 K CA 1.833 57.822 56.287 -0.496 0.000 0.929 222 K CB -0.254 32.176 32.500 -0.116 0.000 0.713 222 K HN 0.250 nan 8.250 nan 0.000 0.439 223 V N 1.111 120.809 119.914 -0.361 0.000 2.379 223 V HA -0.155 3.965 4.120 0.001 0.000 0.245 223 V C 2.446 178.461 176.094 -0.131 0.000 1.044 223 V CA 1.780 63.903 62.300 -0.294 0.000 1.036 223 V CB -0.485 31.052 31.823 -0.477 0.000 0.664 223 V HN 0.474 nan 8.190 nan 0.000 0.453 224 A N -0.217 122.563 122.820 -0.067 0.000 1.898 224 A HA -0.118 4.202 4.320 0.001 0.000 0.216 224 A C 2.206 179.831 177.584 0.068 0.000 1.181 224 A CA 1.639 53.734 52.037 0.096 0.000 0.620 224 A CB -0.476 18.702 19.000 0.296 0.000 0.819 224 A HN 0.491 nan 8.150 nan 0.000 0.442 225 L N -0.972 120.168 121.223 -0.138 0.000 2.109 225 L HA -0.111 4.229 4.340 0.001 0.000 0.207 225 L C 3.072 179.850 176.870 -0.153 0.000 1.086 225 L CA 0.864 55.528 54.840 -0.293 0.000 0.760 225 L CB -0.463 41.302 42.059 -0.490 0.000 0.910 225 L HN 0.424 nan 8.230 nan 0.000 0.437 226 A N 0.296 123.051 122.820 -0.108 0.000 1.902 226 A HA -0.214 4.107 4.320 0.001 0.000 0.217 226 A C 2.034 179.612 177.584 -0.009 0.000 1.181 226 A CA 1.930 53.935 52.037 -0.052 0.000 0.623 226 A CB -0.557 18.412 19.000 -0.051 0.000 0.818 226 A HN 0.399 nan 8.150 nan 0.000 0.443 227 N N 0.406 119.123 118.700 0.027 0.000 2.120 227 N HA -0.095 4.646 4.740 0.001 0.000 0.188 227 N C 1.932 177.445 175.510 0.006 0.000 1.024 227 N CA 1.625 54.751 53.050 0.127 0.000 0.852 227 N CB -0.521 38.123 38.487 0.261 0.000 1.003 227 N HN 0.426 nan 8.380 nan 0.000 0.424 228 S N 0.958 116.658 115.700 -0.000 0.000 2.383 228 S HA -0.136 4.334 4.470 0.001 0.000 0.229 228 S C 1.880 176.555 174.600 0.125 0.000 1.030 228 S CA 1.006 59.212 58.200 0.010 0.000 1.002 228 S CB -0.184 62.992 63.200 -0.040 0.000 0.829 228 S HN 0.433 nan 8.310 nan 0.000 0.467 229 Q N 0.759 120.582 119.800 0.038 0.000 2.046 229 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 229 Q C 2.231 178.291 176.000 0.100 0.000 0.975 229 Q CA 1.130 56.969 55.803 0.060 0.000 0.836 229 Q CB -0.121 28.624 28.738 0.011 0.000 0.896 229 Q HN 0.439 nan 8.270 nan 0.000 0.428 230 K N -0.069 120.364 120.400 0.055 0.000 2.032 230 K HA -0.144 4.176 4.320 0.001 0.000 0.209 230 K C 2.120 178.844 176.600 0.206 0.000 1.048 230 K CA 1.312 57.637 56.287 0.063 0.000 0.927 230 K CB -0.423 32.055 32.500 -0.037 0.000 0.712 230 K HN 0.293 nan 8.250 nan 0.000 0.441 231 G N 0.353 109.103 108.800 -0.083 0.000 2.422 231 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 231 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 231 G C 1.466 176.387 174.900 0.035 0.000 1.146 231 G CA 1.301 46.206 45.100 -0.324 0.000 0.769 231 G HN 0.228 nan 8.290 nan 0.000 0.547 232 T N 0.602 115.285 114.554 0.216 0.000 2.746 232 T HA -0.142 4.208 4.350 0.001 0.000 0.267 232 T C 2.653 177.538 174.700 0.308 0.000 1.039 232 T CA 1.616 63.892 62.100 0.294 0.000 1.142 232 T CB -0.303 68.729 68.868 0.274 0.000 0.866 232 T HN 0.338 nan 8.240 nan 0.000 0.444 233 S N 0.554 116.434 115.700 0.301 0.000 2.368 233 S HA -0.060 4.411 4.470 0.001 0.000 0.225 233 S C 2.398 177.262 174.600 0.439 0.000 1.030 233 S CA 1.700 60.114 58.200 0.357 0.000 0.999 233 S CB -0.893 62.534 63.200 0.379 0.000 0.844 233 S HN 0.588 nan 8.310 nan 0.000 0.459 234 G N -0.511 108.540 108.800 0.418 0.000 2.446 234 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 234 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 234 G C 1.195 176.170 174.900 0.126 0.000 1.168 234 G CA 1.060 46.295 45.100 0.225 0.000 0.771 234 G HN 0.617 nan 8.290 nan 0.000 0.551 235 Y N 0.524 120.956 120.300 0.221 0.000 2.181 235 Y HA -0.018 4.532 4.550 0.001 0.000 0.288 235 Y C 2.782 178.822 175.900 0.234 0.000 1.146 235 Y CA 0.993 59.236 58.100 0.239 0.000 1.164 235 Y CB -0.134 38.434 38.460 0.180 0.000 0.982 235 Y HN 0.128 nan 8.280 nan 0.000 0.515 236 I N -1.513 119.282 120.570 0.376 0.000 2.226 236 I HA -0.349 3.822 4.170 0.001 0.000 0.245 236 I C 2.141 178.455 176.117 0.329 0.000 1.100 236 I CA 1.415 62.900 61.300 0.309 0.000 1.374 236 I CB -0.480 37.671 38.000 0.251 0.000 1.057 236 I HN 0.207 nan 8.210 nan 0.000 0.413 237 Y N 1.888 122.302 120.300 0.190 0.000 2.145 237 Y HA -0.315 4.236 4.550 0.001 0.000 0.286 237 Y C 2.730 178.671 175.900 0.069 0.000 1.145 237 Y CA 1.856 60.040 58.100 0.140 0.000 1.148 237 Y CB -0.330 38.238 38.460 0.180 0.000 0.981 237 Y HN -0.025 nan 8.280 nan 0.000 0.507 238 R N -0.024 120.453 120.500 -0.038 0.000 2.083 238 R HA -0.212 4.129 4.340 0.001 0.000 0.237 238 R C 2.160 178.429 176.300 -0.052 0.000 1.137 238 R CA 1.990 57.946 56.100 -0.241 0.000 0.951 238 R CB -1.482 28.589 30.300 -0.382 0.000 0.851 238 R HN 0.428 nan 8.270 nan 0.000 0.434 239 F N 0.609 120.530 119.950 -0.047 0.000 2.069 239 F HA -0.152 4.376 4.527 0.001 0.000 0.298 239 F C 1.719 177.368 175.800 -0.251 0.000 1.113 239 F CA 1.804 59.734 58.000 -0.115 0.000 1.214 239 F CB -0.437 38.518 39.000 -0.075 0.000 0.978 239 F HN 0.037 nan 8.300 nan 0.000 0.474 240 L N -0.540 120.548 121.223 -0.224 0.000 2.042 240 L HA -0.300 4.041 4.340 0.001 0.000 0.210 240 L C 2.670 179.266 176.870 -0.456 0.000 1.076 240 L CA 1.643 56.245 54.840 -0.396 0.000 0.749 240 L CB -1.097 40.852 42.059 -0.183 0.000 0.893 240 L HN 0.287 nan 8.230 nan 0.000 0.432 241 H N -0.541 118.256 119.070 -0.455 0.000 2.389 241 H HA -0.130 4.426 4.556 0.001 0.000 0.299 241 H C 1.756 176.878 175.328 -0.344 0.000 1.081 241 H CA 1.384 57.184 56.048 -0.412 0.000 1.345 241 H CB 0.175 29.641 29.762 -0.494 0.000 1.393 241 H HN 0.376 nan 8.280 nan 0.000 0.520 242 D N 0.480 120.726 120.400 -0.257 0.000 2.117 242 D HA -0.118 4.522 4.640 0.001 0.000 0.198 242 D C 2.178 178.292 176.300 -0.311 0.000 0.982 242 D CA 1.143 54.995 54.000 -0.247 0.000 0.828 242 D CB -0.091 40.575 40.800 -0.222 0.000 0.967 242 D HN 0.328 nan 8.370 nan 0.000 0.464 243 V N -2.281 117.320 119.914 -0.522 0.000 3.573 243 V HA 0.149 4.270 4.120 0.001 0.000 0.270 243 V C 1.665 177.597 176.094 -0.270 0.000 1.221 243 V CA 0.803 62.817 62.300 -0.477 0.000 1.163 243 V CB 0.451 31.683 31.823 -0.986 0.000 0.847 243 V HN -0.085 nan 8.190 nan 0.000 0.468 244 S N 0.462 115.996 115.700 -0.277 0.000 2.599 244 S HA 0.125 4.595 4.470 0.001 0.000 0.236 244 S C 1.074 175.586 174.600 -0.147 0.000 1.077 244 S CA 0.474 58.557 58.200 -0.194 0.000 0.906 244 S CB 0.058 63.092 63.200 -0.276 0.000 0.804 244 S HN 0.610 nan 8.310 nan 0.000 0.497 245 D N 1.911 122.219 120.400 -0.153 0.000 2.325 245 D HA 0.225 4.865 4.640 0.001 0.000 0.234 245 D C 1.275 177.536 176.300 -0.064 0.000 1.122 245 D CA 0.197 54.139 54.000 -0.098 0.000 0.850 245 D CB -0.712 40.043 40.800 -0.074 0.000 0.921 245 D HN 0.384 nan 8.370 nan 0.000 0.513 246 G N 2.034 110.797 108.800 -0.060 0.000 2.485 246 G HA2 -0.368 3.592 3.960 0.001 0.000 0.315 246 G HA3 -0.368 3.592 3.960 0.001 0.000 0.315 246 G C 0.260 175.145 174.900 -0.025 0.000 0.914 246 G CA 0.749 45.827 45.100 -0.036 0.000 0.889 246 G HN 0.497 nan 8.290 nan 0.000 0.512 247 K N -0.689 119.694 120.400 -0.028 0.000 2.227 247 K HA 0.479 4.799 4.320 0.001 0.000 0.280 247 K C -0.276 176.320 176.600 -0.006 0.000 1.041 247 K CA -0.795 55.483 56.287 -0.016 0.000 0.905 247 K CB 1.531 34.021 32.500 -0.017 0.000 1.068 247 K HN -0.120 nan 8.250 nan 0.000 0.470 248 D N 2.140 122.541 120.400 0.003 0.000 2.368 248 D HA -0.110 4.531 4.640 0.001 0.000 0.250 248 D C 0.367 176.678 176.300 0.019 0.000 1.142 248 D CA 1.069 55.076 54.000 0.012 0.000 0.925 248 D CB -0.302 40.508 40.800 0.016 0.000 0.896 248 D HN 0.803 nan 8.370 nan 0.000 0.525 249 S N -1.450 114.260 115.700 0.018 0.000 3.077 249 S HA -0.366 4.105 4.470 0.001 0.000 0.307 249 S C 0.525 175.143 174.600 0.030 0.000 1.291 249 S CA 0.965 59.181 58.200 0.027 0.000 1.069 249 S CB -2.394 60.828 63.200 0.037 0.000 1.218 249 S HN 0.687 nan 8.310 nan 0.000 0.699 250 S N -0.909 114.807 115.700 0.026 0.000 3.088 250 S HA 0.060 4.531 4.470 0.001 0.000 0.857 250 S C 0.545 175.164 174.600 0.031 0.000 1.010 250 S CA 0.435 58.651 58.200 0.027 0.000 1.289 250 S CB -1.234 61.982 63.200 0.027 0.000 0.917 250 S HN 2.285 nan 8.310 nan 0.000 0.254 251 A N 4.311 127.149 122.820 0.030 0.000 2.370 251 A HA 0.336 4.657 4.320 0.001 0.000 0.238 251 A C 1.034 178.638 177.584 0.034 0.000 1.289 251 A CA 0.577 52.634 52.037 0.033 0.000 0.885 251 A CB -0.530 18.490 19.000 0.033 0.000 0.961 251 A HN 0.804 nan 8.150 nan 0.000 0.499 252 N N -0.418 118.301 118.700 0.032 0.000 2.235 252 N HA 0.120 4.861 4.740 0.001 0.000 0.209 252 N C 0.086 175.617 175.510 0.034 0.000 1.122 252 N CA 0.041 53.110 53.050 0.031 0.000 0.845 252 N CB 0.262 38.766 38.487 0.027 0.000 1.004 252 N HN 0.326 nan 8.380 nan 0.000 0.499 253 K N 1.003 121.426 120.400 0.038 0.000 2.276 253 K HA 0.179 4.499 4.320 0.001 0.000 0.283 253 K C -0.460 176.166 176.600 0.044 0.000 1.044 253 K CA -0.546 55.766 56.287 0.041 0.000 0.944 253 K CB 0.380 32.907 32.500 0.045 0.000 1.012 253 K HN 0.035 nan 8.250 nan 0.000 0.472 254 N N 1.913 120.640 118.700 0.045 0.000 2.412 254 N HA -0.020 4.720 4.740 0.001 0.000 0.254 254 N C -0.952 174.591 175.510 0.054 0.000 1.232 254 N CA 0.068 53.147 53.050 0.049 0.000 0.880 254 N CB 0.824 39.341 38.487 0.049 0.000 1.076 254 N HN 0.193 nan 8.380 nan 0.000 0.458 255 V N 3.631 123.581 119.914 0.061 0.000 2.320 255 V HA 0.108 4.229 4.120 0.001 0.000 0.265 255 V C 1.631 177.771 176.094 0.077 0.000 1.048 255 V CA -0.566 61.773 62.300 0.065 0.000 0.865 255 V CB 0.610 32.476 31.823 0.072 0.000 1.043 255 V HN 0.700 nan 8.190 nan 0.000 0.474 256 N N 4.334 123.074 118.700 0.067 0.000 2.376 256 N HA 0.008 4.749 4.740 0.001 0.000 0.177 256 N C 0.394 175.952 175.510 0.081 0.000 1.024 256 N CA 0.645 53.741 53.050 0.077 0.000 0.893 256 N CB 0.768 39.293 38.487 0.064 0.000 0.980 256 N HN 0.904 nan 8.380 nan 0.000 0.439 257 E N -0.227 120.002 120.200 0.047 0.000 2.401 257 E HA 0.349 4.700 4.350 0.001 0.000 0.280 257 E C -1.646 174.942 176.600 -0.019 0.000 1.039 257 E CA -0.807 55.600 56.400 0.012 0.000 0.814 257 E CB 1.157 30.825 29.700 -0.053 0.000 1.275 257 E HN -0.036 nan 8.360 nan 0.000 0.448 258 L N 1.193 122.386 121.223 -0.050 0.000 2.342 258 L HA 0.693 5.034 4.340 0.001 0.000 0.271 258 L C -0.913 175.857 176.870 -0.167 0.000 1.008 258 L CA -1.350 53.459 54.840 -0.051 0.000 0.818 258 L CB 2.118 44.190 42.059 0.021 0.000 1.296 258 L HN 0.423 nan 8.230 nan 0.000 0.427 259 V N 1.657 121.460 119.914 -0.186 0.000 2.487 259 V HA 0.695 4.815 4.120 0.001 0.000 0.298 259 V C -0.169 175.805 176.094 -0.201 0.000 1.028 259 V CA -0.557 61.572 62.300 -0.286 0.000 0.860 259 V CB 1.727 33.387 31.823 -0.271 0.000 0.991 259 V HN 0.831 nan 8.190 nan 0.000 0.427 260 A N 4.279 126.983 122.820 -0.194 0.000 2.318 260 A HA 0.740 5.060 4.320 0.001 0.000 0.324 260 A C -1.312 176.319 177.584 0.078 0.000 1.170 260 A CA -0.491 51.530 52.037 -0.026 0.000 0.810 260 A CB 0.726 19.733 19.000 0.012 0.000 1.198 260 A HN 0.908 nan 8.150 nan 0.000 0.484 261 Y N 3.474 123.741 120.300 -0.054 0.000 2.478 261 Y HA 0.586 5.136 4.550 0.001 0.000 0.329 261 Y C -0.736 175.201 175.900 0.061 0.000 0.967 261 Y CA -0.636 57.428 58.100 -0.060 0.000 1.255 261 Y CB 0.663 39.038 38.460 -0.142 0.000 1.103 261 Y HN 0.546 nan 8.280 nan 0.000 0.497 262 I N 5.693 126.229 120.570 -0.057 0.000 2.321 262 I HA 0.265 4.436 4.170 0.001 0.000 0.291 262 I C -0.332 175.737 176.117 -0.080 0.000 0.998 262 I CA -0.488 60.838 61.300 0.043 0.000 1.227 262 I CB 1.710 39.891 38.000 0.302 0.000 1.368 262 I HN 0.499 nan 8.210 nan 0.000 0.466 263 T N 4.298 118.822 114.554 -0.051 0.000 2.756 263 T HA 0.257 4.608 4.350 0.001 0.000 0.290 263 T C 0.178 174.894 174.700 0.026 0.000 0.985 263 T CA -0.406 61.665 62.100 -0.049 0.000 0.955 263 T CB 0.919 69.757 68.868 -0.050 0.000 0.930 263 T HN 0.479 nan 8.240 nan 0.000 0.451 264 T N 3.013 117.613 114.554 0.076 0.000 2.889 264 T HA 0.473 4.824 4.350 0.001 0.000 0.291 264 T C 1.171 175.849 174.700 -0.037 0.000 0.995 264 T CA -0.504 61.639 62.100 0.073 0.000 1.092 264 T CB 0.912 69.942 68.868 0.270 0.000 0.954 264 T HN 0.726 nan 8.240 nan 0.000 0.506 265 G N 0.890 109.595 108.800 -0.158 0.000 2.647 265 G HA2 0.350 4.310 3.960 0.001 0.000 0.234 265 G HA3 0.350 4.310 3.960 0.001 0.000 0.234 265 G C 1.048 175.894 174.900 -0.091 0.000 1.252 265 G CA -0.279 44.722 45.100 -0.164 0.000 0.846 265 G HN 0.894 nan 8.290 nan 0.000 0.589 266 G N -0.274 108.484 108.800 -0.071 0.000 3.042 266 G HA2 0.223 4.183 3.960 0.001 0.000 0.212 266 G HA3 0.223 4.183 3.960 0.001 0.000 0.212 266 G C 0.460 175.339 174.900 -0.035 0.000 1.166 266 G CA -0.132 44.946 45.100 -0.035 0.000 0.767 266 G HN 0.566 nan 8.290 nan 0.000 0.546 267 E N 0.227 120.395 120.200 -0.053 0.000 2.418 267 E HA 0.227 4.577 4.350 0.001 0.000 0.261 267 E C 1.332 177.933 176.600 0.002 0.000 1.070 267 E CA -0.187 56.207 56.400 -0.010 0.000 0.931 267 E CB 1.146 30.854 29.700 0.012 0.000 0.954 267 E HN 0.111 nan 8.360 nan 0.000 0.439 268 K N 1.448 121.834 120.400 -0.023 0.000 2.049 268 K HA -0.262 4.059 4.320 0.001 0.000 0.219 268 K C 0.493 176.934 176.600 -0.265 0.000 1.056 268 K CA 1.816 57.981 56.287 -0.203 0.000 0.946 268 K CB -0.184 32.098 32.500 -0.363 0.000 0.723 268 K HN 0.591 nan 8.250 nan 0.000 0.453 269 Y N -0.532 119.909 120.300 0.235 0.000 2.683 269 Y HA 0.291 4.841 4.550 0.001 0.000 0.297 269 Y C 1.356 177.510 175.900 0.423 0.000 1.147 269 Y CA -0.145 58.133 58.100 0.297 0.000 1.274 269 Y CB 0.366 38.980 38.460 0.257 0.000 1.143 269 Y HN 0.182 nan 8.280 nan 0.000 0.527 270 A N 0.373 123.355 122.820 0.269 0.000 1.972 270 A HA 0.005 4.326 4.320 0.001 0.000 0.219 270 A C 1.842 179.539 177.584 0.189 0.000 1.169 270 A CA 1.134 53.166 52.037 -0.008 0.000 0.635 270 A CB -0.923 17.967 19.000 -0.183 0.000 0.810 270 A HN 0.440 nan 8.150 nan 0.000 0.446 271 G N -1.773 107.195 108.800 0.281 0.000 2.572 271 G HA2 0.448 4.408 3.960 0.001 0.000 0.261 271 G HA3 0.448 4.408 3.960 0.001 0.000 0.261 271 G C -0.299 174.833 174.900 0.387 0.000 1.197 271 G CA 0.632 45.960 45.100 0.379 0.000 0.870 271 G HN 0.340 nan 8.290 nan 0.000 0.548 272 T N -1.170 113.565 114.554 0.303 0.000 2.900 272 T HA 0.409 4.759 4.350 0.001 0.000 0.303 272 T C -0.499 174.255 174.700 0.089 0.000 1.142 272 T CA -0.681 61.523 62.100 0.172 0.000 1.007 272 T CB 1.878 70.803 68.868 0.095 0.000 1.156 272 T HN 0.294 nan 8.240 nan 0.000 0.490 273 D N 1.672 122.113 120.400 0.070 0.000 2.398 273 D HA 0.195 4.836 4.640 0.001 0.000 0.210 273 D C -0.036 176.276 176.300 0.020 0.000 1.094 273 D CA -0.014 54.021 54.000 0.057 0.000 0.839 273 D CB 0.463 41.313 40.800 0.083 0.000 0.963 273 D HN 0.508 nan 8.370 nan 0.000 0.506 274 D N -0.043 120.351 120.400 -0.010 0.000 2.384 274 D HA 0.022 4.662 4.640 0.001 0.000 0.244 274 D C 0.197 176.412 176.300 -0.142 0.000 1.251 274 D CA 0.041 54.038 54.000 -0.006 0.000 0.961 274 D CB 0.417 41.236 40.800 0.032 0.000 1.116 274 D HN 0.048 nan 8.370 nan 0.000 0.484 275 Y N 0.019 120.361 120.300 0.070 0.000 2.377 275 Y HA 0.172 4.722 4.550 0.001 0.000 0.330 275 Y C 0.686 176.419 175.900 -0.280 0.000 1.108 275 Y CA -0.249 57.771 58.100 -0.133 0.000 1.308 275 Y CB 0.481 38.891 38.460 -0.084 0.000 1.216 275 Y HN -0.097 nan 8.280 nan 0.000 0.518 276 M N 4.374 123.773 119.600 -0.336 0.000 2.321 276 M HA 0.359 4.840 4.480 0.001 0.000 0.315 276 M C -1.451 174.611 176.300 -0.396 0.000 1.052 276 M CA -1.224 53.840 55.300 -0.393 0.000 0.936 276 M CB 1.425 33.538 32.600 -0.811 0.000 1.639 276 M HN 0.568 nan 8.290 nan 0.000 0.433 277 Y N 1.661 121.998 120.300 0.062 0.000 2.562 277 Y HA 0.673 5.224 4.550 0.001 0.000 0.343 277 Y C -0.791 175.194 175.900 0.141 0.000 1.025 277 Y CA -0.949 57.232 58.100 0.134 0.000 1.082 277 Y CB 2.010 40.558 38.460 0.147 0.000 1.264 277 Y HN 0.574 nan 8.280 nan 0.000 0.478 278 F N 0.753 120.759 119.950 0.094 0.000 2.520 278 F HA 0.866 5.394 4.527 0.001 0.000 0.322 278 F C -0.242 175.338 175.800 -0.367 0.000 1.103 278 F CA -0.569 57.287 58.000 -0.240 0.000 0.926 278 F CB 1.661 40.303 39.000 -0.597 0.000 1.154 278 F HN 0.558 nan 8.300 nan 0.000 0.453 279 G N 5.517 113.363 108.800 -1.591 0.000 2.690 279 G HA2 0.646 4.607 3.960 0.001 0.000 0.293 279 G HA3 0.646 4.607 3.960 0.001 0.000 0.293 279 G C -1.875 171.725 174.900 -2.167 0.000 1.399 279 G CA -0.835 43.257 45.100 -1.680 0.000 0.890 279 G HN 0.972 nan 8.290 nan 0.000 0.485 280 I N -2.351 117.483 120.570 -1.226 0.000 3.074 280 I HA 0.897 5.068 4.170 0.001 0.000 0.310 280 I C -1.165 174.851 176.117 -0.168 0.000 1.153 280 I CA -1.296 59.616 61.300 -0.647 0.000 0.993 280 I CB 2.845 40.749 38.000 -0.160 0.000 1.237 280 I HN 0.494 nan 8.210 nan 0.000 0.443 281 K N 2.533 122.978 120.400 0.075 0.000 2.507 281 K HA 0.462 4.783 4.320 0.001 0.000 0.251 281 K C -0.513 176.144 176.600 0.095 0.000 0.943 281 K CA -0.393 55.994 56.287 0.166 0.000 0.794 281 K CB 1.983 34.652 32.500 0.281 0.000 1.188 281 K HN 0.958 nan 8.250 nan 0.000 0.428 282 T N 0.426 115.021 114.554 0.069 0.000 2.770 282 T HA 0.239 4.589 4.350 0.001 0.000 0.281 282 T C 1.107 175.836 174.700 0.049 0.000 0.981 282 T CA -0.510 61.623 62.100 0.056 0.000 0.955 282 T CB 0.807 69.703 68.868 0.046 0.000 1.060 282 T HN 0.452 nan 8.240 nan 0.000 0.531 283 K N 0.311 120.736 120.400 0.042 0.000 2.097 283 K HA -0.027 4.294 4.320 0.001 0.000 0.205 283 K C 1.435 178.052 176.600 0.028 0.000 1.050 283 K CA 1.100 57.408 56.287 0.034 0.000 0.938 283 K CB -0.691 31.827 32.500 0.031 0.000 0.718 283 K HN 0.606 nan 8.250 nan 0.000 0.442 284 D N -0.142 120.274 120.400 0.028 0.000 2.371 284 D HA 0.035 4.675 4.640 0.001 0.000 0.234 284 D C 0.997 177.308 176.300 0.019 0.000 1.049 284 D CA 0.797 54.810 54.000 0.021 0.000 0.907 284 D CB -0.011 40.801 40.800 0.021 0.000 0.891 284 D HN 0.410 nan 8.370 nan 0.000 0.531 285 G N -0.000 108.814 108.800 0.024 0.000 2.205 285 G HA2 -0.293 3.667 3.960 0.001 0.000 0.261 285 G HA3 -0.293 3.667 3.960 0.001 0.000 0.261 285 G C 0.446 175.360 174.900 0.023 0.000 0.980 285 G CA -0.165 44.947 45.100 0.020 0.000 0.632 285 G HN 0.262 nan 8.290 nan 0.000 0.533 286 Q N 1.337 121.151 119.800 0.024 0.000 2.314 286 Q HA 0.521 4.862 4.340 0.001 0.000 0.258 286 Q C 0.716 176.734 176.000 0.030 0.000 0.954 286 Q CA 0.971 56.785 55.803 0.018 0.000 0.890 286 Q CB 1.315 30.059 28.738 0.012 0.000 1.210 286 Q HN 0.726 nan 8.270 nan 0.000 0.410 287 T N -0.398 114.169 114.554 0.022 0.000 2.924 287 T HA 0.663 5.013 4.350 0.001 0.000 0.291 287 T C -0.636 174.026 174.700 -0.064 0.000 1.045 287 T CA -0.891 61.236 62.100 0.045 0.000 1.015 287 T CB 2.277 71.237 68.868 0.153 0.000 1.103 287 T HN 0.483 nan 8.240 nan 0.000 0.496 288 Q N 0.333 120.033 119.800 -0.166 0.000 2.309 288 Q HA 0.483 4.823 4.340 0.001 0.000 0.273 288 Q C -1.797 173.850 176.000 -0.588 0.000 1.040 288 Q CA -0.523 55.015 55.803 -0.442 0.000 0.834 288 Q CB 2.425 30.799 28.738 -0.608 0.000 1.345 288 Q HN 0.875 nan 8.270 nan 0.000 0.414 289 E N 3.325 123.177 120.200 -0.579 0.000 2.293 289 E HA 0.471 4.821 4.350 0.001 0.000 0.270 289 E C -1.573 174.891 176.600 -0.228 0.000 0.879 289 E CA -0.553 55.673 56.400 -0.291 0.000 0.756 289 E CB 1.470 31.150 29.700 -0.034 0.000 1.208 289 E HN 0.498 nan 8.360 nan 0.000 0.428 290 W N 1.738 123.069 121.300 0.052 0.000 2.844 290 W HA 0.301 4.961 4.660 0.001 0.000 0.340 290 W C -0.588 176.052 176.519 0.202 0.000 1.093 290 W CA -0.908 56.520 57.345 0.138 0.000 1.212 290 W CB 2.192 31.841 29.460 0.315 0.000 1.422 290 W HN 0.372 nan 8.180 nan 0.000 0.515 291 T N 3.463 118.178 114.554 0.268 0.000 2.851 291 T HA 0.254 4.605 4.350 0.001 0.000 0.298 291 T C 0.349 175.182 174.700 0.221 0.000 0.977 291 T CA -0.082 62.048 62.100 0.050 0.000 1.126 291 T CB 0.358 69.125 68.868 -0.168 0.000 0.916 291 T HN 0.046 nan 8.240 nan 0.000 0.529 292 M N 3.754 123.427 119.600 0.121 0.000 2.108 292 M HA 0.388 4.868 4.480 0.001 0.000 0.354 292 M C -0.394 176.013 176.300 0.179 0.000 1.229 292 M CA -0.266 55.084 55.300 0.084 0.000 1.081 292 M CB 0.526 32.927 32.600 -0.332 0.000 1.606 292 M HN 0.565 nan 8.290 nan 0.000 0.467 293 D N 2.872 123.467 120.400 0.325 0.000 2.804 293 D HA 0.331 4.972 4.640 0.001 0.000 0.209 293 D C -1.502 174.900 176.300 0.170 0.000 1.314 293 D CA -0.331 53.825 54.000 0.259 0.000 0.894 293 D CB 1.397 42.324 40.800 0.211 0.000 1.615 293 D HN 0.610 nan 8.370 nan 0.000 0.571 294 N N 2.972 121.688 118.700 0.028 0.000 2.518 294 N HA 0.440 5.180 4.740 0.001 0.000 0.284 294 N C -1.853 173.476 175.510 -0.303 0.000 1.230 294 N CA -1.743 51.157 53.050 -0.249 0.000 0.941 294 N CB 1.523 39.713 38.487 -0.495 0.000 1.219 294 N HN 0.166 nan 8.380 nan 0.000 0.560 295 P HA -0.082 nan 4.420 nan 0.000 0.215 295 P C 0.472 177.626 177.300 -0.245 0.000 1.153 295 P CA 0.997 63.910 63.100 -0.310 0.000 0.853 295 P CB 0.036 31.554 31.700 -0.302 0.000 0.788 296 G N -0.709 107.911 108.800 -0.300 0.000 2.624 296 G HA2 0.088 4.048 3.960 0.001 0.000 0.217 296 G HA3 0.088 4.048 3.960 0.001 0.000 0.217 296 G C -0.175 174.651 174.900 -0.123 0.000 1.506 296 G CA -0.376 44.616 45.100 -0.180 0.000 1.072 296 G HN 0.039 nan 8.290 nan 0.000 0.568 297 N N 1.736 120.386 118.700 -0.082 0.000 2.420 297 N HA 0.209 4.950 4.740 0.001 0.000 0.249 297 N C -0.887 174.598 175.510 -0.041 0.000 1.033 297 N CA -0.080 52.948 53.050 -0.037 0.000 0.944 297 N CB 1.275 39.758 38.487 -0.008 0.000 1.113 297 N HN 0.340 nan 8.380 nan 0.000 0.502 298 D N 0.851 121.233 120.400 -0.031 0.000 2.329 298 D HA 0.185 4.826 4.640 0.001 0.000 0.246 298 D C 0.557 176.854 176.300 -0.006 0.000 1.111 298 D CA -0.124 53.799 54.000 -0.128 0.000 0.941 298 D CB 1.018 41.723 40.800 -0.159 0.000 1.169 298 D HN 0.374 nan 8.370 nan 0.000 0.441 299 F N -0.937 119.060 119.950 0.077 0.000 3.027 299 F HA -0.264 4.263 4.527 0.001 0.000 0.276 299 F C 0.810 176.671 175.800 0.103 0.000 0.967 299 F CA 0.166 58.200 58.000 0.056 0.000 0.929 299 F CB -1.593 37.303 39.000 -0.173 0.000 0.873 299 F HN 0.190 nan 8.300 nan 0.000 0.787 300 M N -0.531 119.175 119.600 0.175 0.000 2.283 300 M HA 0.229 4.709 4.480 0.001 0.000 0.314 300 M C 1.041 177.435 176.300 0.157 0.000 1.153 300 M CA -0.328 55.062 55.300 0.150 0.000 1.084 300 M CB 0.934 33.586 32.600 0.086 0.000 1.468 300 M HN 0.068 nan 8.290 nan 0.000 0.474 301 T N 1.530 116.159 114.554 0.124 0.000 2.908 301 T HA 0.158 4.509 4.350 0.001 0.000 0.301 301 T C 1.083 175.822 174.700 0.064 0.000 1.019 301 T CA 1.418 63.570 62.100 0.087 0.000 1.152 301 T CB 0.218 69.114 68.868 0.047 0.000 0.966 301 T HN 0.987 nan 8.240 nan 0.000 0.540 302 G N 3.035 111.864 108.800 0.047 0.000 2.189 302 G HA2 -0.318 3.643 3.960 0.001 0.000 0.267 302 G HA3 -0.318 3.643 3.960 0.001 0.000 0.267 302 G C 0.481 175.414 174.900 0.055 0.000 0.975 302 G CA 0.489 45.612 45.100 0.038 0.000 0.644 302 G HN 1.180 nan 8.290 nan 0.000 0.537 303 S N -0.810 114.930 115.700 0.067 0.000 2.624 303 S HA 0.641 5.111 4.470 0.001 0.000 0.263 303 S C -0.075 174.534 174.600 0.015 0.000 1.287 303 S CA -0.027 58.207 58.200 0.056 0.000 0.990 303 S CB 1.513 64.739 63.200 0.044 0.000 0.950 303 S HN 0.500 nan 8.310 nan 0.000 0.561 304 Q N 0.910 120.699 119.800 -0.017 0.000 2.337 304 Q HA 0.411 4.751 4.340 0.001 0.000 0.264 304 Q C -1.494 174.392 176.000 -0.190 0.000 1.007 304 Q CA -0.485 55.207 55.803 -0.186 0.000 0.727 304 Q CB 1.615 30.247 28.738 -0.175 0.000 1.256 304 Q HN 0.674 nan 8.270 nan 0.000 0.467 305 D N 1.242 121.495 120.400 -0.246 0.000 2.299 305 D HA 0.471 5.111 4.640 0.001 0.000 0.243 305 D C -0.550 175.559 176.300 -0.318 0.000 0.982 305 D CA -0.331 53.507 54.000 -0.270 0.000 0.924 305 D CB 2.311 42.901 40.800 -0.350 0.000 1.238 305 D HN 0.247 nan 8.370 nan 0.000 0.484 306 T N 0.965 115.226 114.554 -0.490 0.000 2.829 306 T HA 0.514 4.865 4.350 0.001 0.000 0.280 306 T C -0.967 173.206 174.700 -0.878 0.000 0.999 306 T CA -0.504 61.349 62.100 -0.411 0.000 0.983 306 T CB 0.703 69.420 68.868 -0.252 0.000 0.968 306 T HN 0.168 nan 8.240 nan 0.000 0.446 307 Y N 0.499 120.604 120.300 -0.326 0.000 2.421 307 Y HA 0.494 5.044 4.550 0.001 0.000 0.339 307 Y C 0.377 175.629 175.900 -1.080 0.000 0.996 307 Y CA -0.973 56.762 58.100 -0.608 0.000 1.046 307 Y CB 2.105 40.259 38.460 -0.509 0.000 1.226 307 Y HN 0.482 nan 8.280 nan 0.000 0.445 308 T N 4.462 118.457 114.554 -0.932 0.000 2.797 308 T HA 0.597 4.948 4.350 0.001 0.000 0.279 308 T C -1.077 172.941 174.700 -1.137 0.000 0.991 308 T CA -0.616 60.932 62.100 -0.918 0.000 0.979 308 T CB 0.165 68.731 68.868 -0.504 0.000 0.943 308 T HN 0.302 nan 8.240 nan 0.000 0.444 309 F N 2.450 122.039 119.950 -0.602 0.000 2.477 309 F HA 0.445 4.972 4.527 0.001 0.000 0.335 309 F C 0.668 176.178 175.800 -0.482 0.000 1.130 309 F CA -1.329 56.077 58.000 -0.990 0.000 0.948 309 F CB 1.313 39.130 39.000 -1.971 0.000 1.154 309 F HN 0.042 nan 8.300 nan 0.000 0.439 310 K N 4.003 124.439 120.400 0.060 0.000 2.276 310 K HA 0.364 4.684 4.320 0.001 0.000 0.285 310 K C -0.638 176.297 176.600 0.559 0.000 1.062 310 K CA -0.681 55.759 56.287 0.254 0.000 0.918 310 K CB 1.598 34.243 32.500 0.243 0.000 1.055 310 K HN 0.461 nan 8.250 nan 0.000 0.477 311 L N 3.025 124.498 121.223 0.416 0.000 2.380 311 L HA 0.093 4.433 4.340 0.001 0.000 0.273 311 L C 1.876 178.901 176.870 0.259 0.000 1.138 311 L CA 0.528 55.619 54.840 0.417 0.000 0.832 311 L CB 0.526 42.757 42.059 0.286 0.000 1.124 311 L HN 0.576 nan 8.230 nan 0.000 0.454 312 K N 1.018 121.526 120.400 0.179 0.000 2.148 312 K HA -0.104 4.217 4.320 0.001 0.000 0.204 312 K C 0.179 176.829 176.600 0.083 0.000 1.050 312 K CA 0.870 57.217 56.287 0.100 0.000 0.942 312 K CB 0.214 32.732 32.500 0.029 0.000 0.724 312 K HN 0.647 nan 8.250 nan 0.000 0.446 313 D N 1.076 121.527 120.400 0.084 0.000 2.317 313 D HA 0.089 4.730 4.640 0.001 0.000 0.234 313 D C -0.626 175.722 176.300 0.081 0.000 1.112 313 D CA -0.063 53.978 54.000 0.069 0.000 0.840 313 D CB 1.351 42.185 40.800 0.058 0.000 1.078 313 D HN -0.019 nan 8.370 nan 0.000 0.486 314 K N 2.674 123.115 120.400 0.069 0.000 2.577 314 K HA 0.208 4.528 4.320 0.001 0.000 0.210 314 K C 0.217 176.851 176.600 0.056 0.000 1.048 314 K CA -0.119 56.210 56.287 0.069 0.000 1.188 314 K CB 0.456 32.995 32.500 0.066 0.000 0.910 314 K HN 0.222 nan 8.250 nan 0.000 0.483 315 N N 0.626 119.358 118.700 0.052 0.000 2.299 315 N HA 0.128 4.868 4.740 0.001 0.000 0.246 315 N C -0.500 175.038 175.510 0.046 0.000 1.254 315 N CA -0.044 53.033 53.050 0.044 0.000 0.879 315 N CB 0.955 39.464 38.487 0.036 0.000 1.214 315 N HN 0.085 nan 8.380 nan 0.000 0.510 316 L N 0.728 121.984 121.223 0.056 0.000 2.399 316 L HA 0.362 4.703 4.340 0.001 0.000 0.266 316 L C 0.245 177.149 176.870 0.056 0.000 1.114 316 L CA -0.379 54.496 54.840 0.057 0.000 0.804 316 L CB 0.814 42.915 42.059 0.070 0.000 1.146 316 L HN -0.293 nan 8.230 nan 0.000 0.451 317 K N 0.721 121.152 120.400 0.052 0.000 2.238 317 K HA 0.281 4.601 4.320 0.001 0.000 0.239 317 K C 0.507 177.139 176.600 0.054 0.000 0.987 317 K CA -0.698 55.619 56.287 0.049 0.000 0.857 317 K CB 1.412 33.937 32.500 0.042 0.000 1.154 317 K HN 0.339 nan 8.250 nan 0.000 0.439 318 I N 1.248 121.850 120.570 0.052 0.000 2.335 318 I HA -0.259 3.912 4.170 0.001 0.000 0.251 318 I C 0.791 176.940 176.117 0.054 0.000 1.129 318 I CA 1.848 63.181 61.300 0.055 0.000 1.402 318 I CB -0.021 38.010 38.000 0.051 0.000 1.069 318 I HN 0.598 nan 8.210 nan 0.000 0.424 319 D N 0.351 120.779 120.400 0.048 0.000 2.269 319 D HA -0.134 4.506 4.640 0.001 0.000 0.208 319 D C 1.429 177.756 176.300 0.045 0.000 0.963 319 D CA 0.943 54.970 54.000 0.045 0.000 0.864 319 D CB -0.171 40.653 40.800 0.039 0.000 0.936 319 D HN 0.428 nan 8.370 nan 0.000 0.505 320 D N 0.417 120.846 120.400 0.047 0.000 2.310 320 D HA -0.013 4.627 4.640 0.001 0.000 0.212 320 D C 0.798 177.129 176.300 0.053 0.000 0.965 320 D CA 0.270 54.299 54.000 0.047 0.000 0.879 320 D CB 0.235 41.063 40.800 0.047 0.000 0.921 320 D HN 0.299 nan 8.370 nan 0.000 0.510 321 I N 1.757 122.362 120.570 0.059 0.000 2.278 321 I HA 0.015 4.186 4.170 0.001 0.000 0.296 321 I C 1.656 177.809 176.117 0.061 0.000 1.121 321 I CA -0.092 61.246 61.300 0.064 0.000 1.267 321 I CB 1.010 39.054 38.000 0.075 0.000 1.447 321 I HN -0.120 nan 8.210 nan 0.000 0.509 322 Q N 5.467 125.304 119.800 0.062 0.000 2.020 322 Q HA -0.054 4.287 4.340 0.001 0.000 0.198 322 Q C -0.006 176.039 176.000 0.075 0.000 0.974 322 Q CA 1.311 57.151 55.803 0.062 0.000 0.829 322 Q CB 0.374 29.147 28.738 0.058 0.000 0.894 322 Q HN 0.684 nan 8.270 nan 0.000 0.433 323 N N -0.536 118.225 118.700 0.100 0.000 2.292 323 N HA 0.519 5.259 4.740 0.001 0.000 0.303 323 N C -1.441 174.119 175.510 0.083 0.000 1.140 323 N CA -0.402 52.731 53.050 0.139 0.000 0.788 323 N CB 1.980 40.607 38.487 0.232 0.000 1.361 323 N HN 0.050 nan 8.380 nan 0.000 0.489 324 M N 1.026 120.660 119.600 0.056 0.000 2.484 324 M HA 0.562 5.042 4.480 0.001 0.000 0.289 324 M C -1.823 174.431 176.300 -0.077 0.000 1.206 324 M CA -0.665 54.495 55.300 -0.234 0.000 0.892 324 M CB 2.211 34.724 32.600 -0.146 0.000 1.712 324 M HN 0.800 nan 8.290 nan 0.000 0.462 325 W N 2.597 123.657 121.300 -0.401 0.000 3.005 325 W HA 0.824 5.485 4.660 0.001 0.000 0.343 325 W C -2.283 174.082 176.519 -0.256 0.000 1.243 325 W CA -1.062 56.157 57.345 -0.209 0.000 1.186 325 W CB 0.314 29.702 29.460 -0.120 0.000 1.453 325 W HN 0.673 nan 8.180 nan 0.000 0.575 326 I N 0.449 121.198 120.570 0.299 0.000 2.740 326 I HA 0.832 5.003 4.170 0.001 0.000 0.303 326 I C -0.641 175.730 176.117 0.424 0.000 1.044 326 I CA -1.530 59.939 61.300 0.282 0.000 1.064 326 I CB 2.285 40.437 38.000 0.253 0.000 1.249 326 I HN 0.767 nan 8.210 nan 0.000 0.433 327 R N 3.685 124.412 120.500 0.379 0.000 2.604 327 R HA 0.484 4.825 4.340 0.001 0.000 0.281 327 R C -1.660 174.824 176.300 0.307 0.000 1.020 327 R CA -0.803 55.497 56.100 0.334 0.000 0.899 327 R CB 2.303 32.796 30.300 0.322 0.000 1.205 327 R HN 0.850 nan 8.270 nan 0.000 0.450 328 K N 1.766 122.302 120.400 0.227 0.000 2.159 328 K HA 0.357 4.677 4.320 0.001 0.000 0.266 328 K C -1.387 175.363 176.600 0.250 0.000 0.975 328 K CA -0.432 55.968 56.287 0.189 0.000 0.865 328 K CB 1.886 34.466 32.500 0.134 0.000 1.087 328 K HN 0.473 nan 8.250 nan 0.000 0.446 329 S N 3.003 118.898 115.700 0.324 0.000 2.594 329 S HA 0.366 4.836 4.470 0.001 0.000 0.296 329 S C -1.359 173.472 174.600 0.387 0.000 1.124 329 S CA -0.960 57.461 58.200 0.369 0.000 1.011 329 S CB 0.611 64.120 63.200 0.516 0.000 1.016 329 S HN 0.655 nan 8.310 nan 0.000 0.485 330 K N 2.903 123.471 120.400 0.279 0.000 2.139 330 K HA 0.489 4.810 4.320 0.001 0.000 0.243 330 K C -0.115 176.684 176.600 0.331 0.000 0.983 330 K CA -0.670 55.742 56.287 0.209 0.000 0.890 330 K CB 0.753 33.279 32.500 0.043 0.000 1.090 330 K HN 0.785 nan 8.250 nan 0.000 0.445 331 Y N -1.985 118.379 120.300 0.107 0.000 2.467 331 Y HA 0.143 4.693 4.550 0.001 0.000 0.259 331 Y C 0.829 176.751 175.900 0.037 0.000 1.084 331 Y CA -0.594 57.572 58.100 0.111 0.000 1.275 331 Y CB 0.145 38.700 38.460 0.158 0.000 1.208 331 Y HN 0.646 nan 8.280 nan 0.000 0.511 332 T N -1.372 113.052 114.554 -0.217 0.000 2.852 332 T HA 0.159 4.510 4.350 0.001 0.000 0.281 332 T C 0.983 175.574 174.700 -0.182 0.000 0.993 332 T CA -0.093 61.897 62.100 -0.184 0.000 0.933 332 T CB 1.877 70.596 68.868 -0.248 0.000 1.187 332 T HN 0.339 nan 8.240 nan 0.000 0.559 333 E N -0.305 119.741 120.200 -0.257 0.000 2.058 333 E HA -0.106 4.245 4.350 0.001 0.000 0.194 333 E C 1.175 177.378 176.600 -0.661 0.000 0.997 333 E CA 1.481 57.578 56.400 -0.506 0.000 0.801 333 E CB -0.162 29.105 29.700 -0.722 0.000 0.746 333 E HN 0.759 nan 8.360 nan 0.000 0.450 334 F N -0.916 118.994 119.950 -0.067 0.000 2.727 334 F HA 0.324 4.852 4.527 0.001 0.000 0.302 334 F C 1.286 177.040 175.800 -0.075 0.000 1.107 334 F CA 0.077 58.038 58.000 -0.065 0.000 1.277 334 F CB 0.997 39.951 39.000 -0.075 0.000 1.079 334 F HN 0.255 nan 8.300 nan 0.000 0.594 335 G N 0.883 109.689 108.800 0.009 0.000 2.553 335 G HA2 -0.253 3.707 3.960 0.001 0.000 0.242 335 G HA3 -0.253 3.707 3.960 0.001 0.000 0.242 335 G C -1.270 173.609 174.900 -0.036 0.000 1.277 335 G CA -0.094 44.963 45.100 -0.071 0.000 0.910 335 G HN 0.226 nan 8.290 nan 0.000 0.576 336 D N 0.770 121.163 120.400 -0.012 0.000 2.473 336 D HA 0.484 5.124 4.640 0.001 0.000 0.253 336 D C -0.618 175.762 176.300 0.134 0.000 1.233 336 D CA -0.494 53.532 54.000 0.043 0.000 0.908 336 D CB 0.723 41.545 40.800 0.036 0.000 1.170 336 D HN 0.298 nan 8.370 nan 0.000 0.558 337 D N 1.935 122.424 120.400 0.148 0.000 2.443 337 D HA 0.016 4.656 4.640 0.001 0.000 0.239 337 D C -0.543 176.097 176.300 0.567 0.000 1.136 337 D CA 0.545 54.715 54.000 0.284 0.000 0.879 337 D CB 0.469 41.294 40.800 0.041 0.000 1.195 337 D HN 0.333 nan 8.370 nan 0.000 0.443 338 Y N 1.223 121.773 120.300 0.417 0.000 2.391 338 Y HA 0.310 4.861 4.550 0.001 0.000 0.341 338 Y C -0.681 175.252 175.900 0.056 0.000 0.965 338 Y CA -1.018 57.220 58.100 0.229 0.000 1.067 338 Y CB 1.442 39.935 38.460 0.056 0.000 1.199 338 Y HN 0.165 nan 8.280 nan 0.000 0.450 339 K N 8.841 128.680 120.400 -0.934 0.000 2.579 339 K HA 0.424 4.744 4.320 0.001 0.000 0.225 339 K C -3.086 172.870 176.600 -1.075 0.000 0.992 339 K CA -2.170 53.438 56.287 -1.132 0.000 1.018 339 K CB 1.127 32.653 32.500 -1.623 0.000 1.249 339 K HN 0.372 nan 8.250 nan 0.000 0.489 340 P HA 0.144 nan 4.420 nan 0.000 0.284 340 P C -0.294 176.794 177.300 -0.354 0.000 1.253 340 P CA -0.180 62.566 63.100 -0.589 0.000 0.800 340 P CB 1.968 33.469 31.700 -0.332 0.000 0.961 341 A N 3.164 125.861 122.820 -0.204 0.000 1.924 341 A HA 0.085 4.406 4.320 0.001 0.000 0.211 341 A C 0.955 178.498 177.584 -0.069 0.000 1.198 341 A CA 0.927 52.881 52.037 -0.138 0.000 0.657 341 A CB -0.273 18.669 19.000 -0.097 0.000 0.852 341 A HN 0.731 nan 8.150 nan 0.000 0.454 342 N N -0.922 117.761 118.700 -0.027 0.000 2.446 342 N HA 0.374 5.115 4.740 0.001 0.000 0.272 342 N C -2.132 173.412 175.510 0.057 0.000 1.127 342 N CA -0.378 52.686 53.050 0.024 0.000 0.896 342 N CB 1.735 40.250 38.487 0.047 0.000 1.658 342 N HN 0.245 nan 8.380 nan 0.000 0.483 343 I N 1.482 122.105 120.570 0.089 0.000 2.533 343 I HA 0.470 4.641 4.170 0.001 0.000 0.290 343 I C -1.236 174.953 176.117 0.120 0.000 1.056 343 I CA -0.601 60.775 61.300 0.125 0.000 1.057 343 I CB 1.381 39.488 38.000 0.179 0.000 1.240 343 I HN 0.417 nan 8.210 nan 0.000 0.423 344 K N 6.183 126.652 120.400 0.115 0.000 2.324 344 K HA 0.650 4.971 4.320 0.001 0.000 0.253 344 K C -1.494 175.133 176.600 0.045 0.000 0.932 344 K CA -0.744 55.574 56.287 0.052 0.000 0.799 344 K CB 2.746 35.249 32.500 0.006 0.000 1.154 344 K HN 0.336 nan 8.250 nan 0.000 0.425 345 V N 4.719 124.643 119.914 0.018 0.000 2.459 345 V HA 0.467 4.588 4.120 0.001 0.000 0.295 345 V C -0.317 175.749 176.094 -0.048 0.000 1.029 345 V CA -0.781 61.528 62.300 0.015 0.000 0.874 345 V CB 1.376 33.261 31.823 0.103 0.000 0.985 345 V HN 0.631 nan 8.190 nan 0.000 0.438 346 I N 3.587 124.109 120.570 -0.079 0.000 2.493 346 I HA 0.850 5.020 4.170 0.001 0.000 0.298 346 I C 0.050 176.130 176.117 -0.062 0.000 0.998 346 I CA -0.594 60.648 61.300 -0.098 0.000 1.137 346 I CB 2.048 39.955 38.000 -0.155 0.000 1.310 346 I HN 0.693 nan 8.210 nan 0.000 0.445 347 A N 4.004 126.803 122.820 -0.035 0.000 2.437 347 A HA 0.512 4.833 4.320 0.001 0.000 0.293 347 A C -0.180 177.407 177.584 0.005 0.000 1.038 347 A CA -0.536 51.497 52.037 -0.007 0.000 0.708 347 A CB 0.849 19.861 19.000 0.020 0.000 1.251 347 A HN 0.781 nan 8.150 nan 0.000 0.409 348 N N 1.076 119.785 118.700 0.015 0.000 2.727 348 N HA -0.234 4.506 4.740 0.001 0.000 0.249 348 N C 1.088 176.630 175.510 0.053 0.000 1.048 348 N CA 2.668 55.742 53.050 0.041 0.000 0.714 348 N CB -0.982 37.534 38.487 0.048 0.000 0.959 348 N HN 2.253 nan 8.380 nan 0.000 0.544 349 G N -1.524 107.295 108.800 0.033 0.000 2.217 349 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 349 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 349 G C -0.111 174.773 174.900 -0.027 0.000 0.990 349 G CA 0.326 45.440 45.100 0.023 0.000 0.627 349 G HN 0.511 nan 8.290 nan 0.000 0.522 350 N N -0.113 118.578 118.700 -0.015 0.000 2.314 350 N HA 0.485 5.225 4.740 0.001 0.000 0.304 350 N C -0.239 175.243 175.510 -0.047 0.000 1.073 350 N CA 0.010 53.053 53.050 -0.011 0.000 0.822 350 N CB 2.557 41.058 38.487 0.024 0.000 1.280 350 N HN 0.560 nan 8.380 nan 0.000 0.489 351 V N 2.018 121.880 119.914 -0.087 0.000 2.387 351 V HA 0.078 4.199 4.120 0.001 0.000 0.260 351 V C 1.116 177.141 176.094 -0.115 0.000 1.054 351 V CA -0.292 61.889 62.300 -0.198 0.000 0.967 351 V CB -0.144 31.373 31.823 -0.509 0.000 1.036 351 V HN 0.517 nan 8.190 nan 0.000 0.481 352 V N 4.219 124.102 119.914 -0.051 0.000 3.573 352 V HA 0.431 4.552 4.120 0.001 0.000 0.270 352 V C 0.424 176.527 176.094 0.016 0.000 1.221 352 V CA 0.804 63.108 62.300 0.006 0.000 1.163 352 V CB -0.826 31.013 31.823 0.027 0.000 0.847 352 V HN 0.748 nan 8.190 nan 0.000 0.468 353 L N 0.887 122.097 121.223 -0.022 0.000 2.592 353 L HA 0.651 4.992 4.340 0.001 0.000 0.258 353 L C -1.761 175.098 176.870 -0.018 0.000 0.926 353 L CA -0.372 54.479 54.840 0.018 0.000 0.885 353 L CB 2.240 44.339 42.059 0.067 0.000 1.380 353 L HN 0.160 nan 8.230 nan 0.000 0.415 354 N N 3.565 122.283 118.700 0.030 0.000 2.581 354 N HA 0.357 5.097 4.740 0.001 0.000 0.279 354 N C -1.862 173.706 175.510 0.097 0.000 1.124 354 N CA -0.500 52.576 53.050 0.043 0.000 0.833 354 N CB 1.383 39.903 38.487 0.055 0.000 1.338 354 N HN 0.605 nan 8.380 nan 0.000 0.533 355 K N 2.257 122.719 120.400 0.104 0.000 2.450 355 K HA 0.335 4.656 4.320 0.001 0.000 0.257 355 K C -1.176 175.483 176.600 0.099 0.000 0.953 355 K CA -0.651 55.705 56.287 0.115 0.000 0.844 355 K CB 0.837 33.424 32.500 0.146 0.000 1.103 355 K HN 0.388 nan 8.250 nan 0.000 0.429 356 D N 4.040 124.492 120.400 0.087 0.000 2.350 356 D HA 0.162 4.802 4.640 0.001 0.000 0.249 356 D C 0.838 177.171 176.300 0.054 0.000 1.119 356 D CA 0.124 54.158 54.000 0.057 0.000 0.886 356 D CB 1.159 41.990 40.800 0.051 0.000 1.195 356 D HN 0.500 nan 8.370 nan 0.000 0.437 357 I N 0.746 121.312 120.570 -0.005 0.000 3.818 357 I HA -0.028 4.143 4.170 0.001 0.000 0.242 357 I C 0.257 176.329 176.117 -0.076 0.000 1.111 357 I CA -0.325 60.949 61.300 -0.043 0.000 1.576 357 I CB 0.078 37.947 38.000 -0.218 0.000 1.572 357 I HN 0.235 nan 8.210 nan 0.000 0.450 358 N N 3.449 122.053 118.700 -0.159 0.000 2.688 358 N HA -0.205 4.536 4.740 0.001 0.000 0.258 358 N C -0.301 175.110 175.510 -0.165 0.000 1.016 358 N CA 0.987 53.928 53.050 -0.183 0.000 0.747 358 N CB -0.986 37.438 38.487 -0.104 0.000 0.895 358 N HN 0.598 nan 8.380 nan 0.000 0.543 359 E N -0.566 119.499 120.200 -0.226 0.000 2.352 359 E HA 0.285 4.636 4.350 0.001 0.000 0.280 359 E C -0.959 175.552 176.600 -0.149 0.000 0.930 359 E CA -0.678 55.666 56.400 -0.092 0.000 0.765 359 E CB 1.205 30.944 29.700 0.065 0.000 1.219 359 E HN 0.162 nan 8.360 nan 0.000 0.434 360 W N 3.548 124.831 121.300 -0.028 0.000 2.170 360 W HA 0.362 5.023 4.660 0.001 0.000 0.336 360 W C 0.172 176.701 176.519 0.017 0.000 1.283 360 W CA -0.141 57.185 57.345 -0.030 0.000 1.224 360 W CB 0.518 29.978 29.460 -0.000 0.000 1.132 360 W HN 0.324 nan 8.180 nan 0.000 0.571 361 I N 2.907 123.671 120.570 0.323 0.000 2.406 361 I HA 0.291 4.462 4.170 0.001 0.000 0.290 361 I C -0.302 175.978 176.117 0.272 0.000 0.999 361 I CA -0.465 60.993 61.300 0.264 0.000 1.124 361 I CB 1.338 39.478 38.000 0.233 0.000 1.289 361 I HN 0.238 nan 8.210 nan 0.000 0.441 362 S N 3.336 119.156 115.700 0.200 0.000 2.542 362 S HA 0.820 5.291 4.470 0.001 0.000 0.293 362 S C 0.378 175.054 174.600 0.126 0.000 1.089 362 S CA -0.074 58.214 58.200 0.147 0.000 0.961 362 S CB 1.915 65.171 63.200 0.094 0.000 1.062 362 S HN 1.093 nan 8.310 nan 0.000 0.483 363 G N 3.041 111.910 108.800 0.115 0.000 2.582 363 G HA2 -0.254 3.706 3.960 0.001 0.000 0.288 363 G HA3 -0.254 3.706 3.960 0.001 0.000 0.288 363 G C -0.684 174.280 174.900 0.108 0.000 1.247 363 G CA -0.162 45.000 45.100 0.103 0.000 0.972 363 G HN 0.686 nan 8.290 nan 0.000 0.557 364 N N 1.243 119.998 118.700 0.091 0.000 2.437 364 N HA 0.560 5.300 4.740 0.001 0.000 0.243 364 N C -0.528 175.028 175.510 0.077 0.000 1.041 364 N CA 0.527 53.632 53.050 0.093 0.000 0.940 364 N CB 1.355 39.882 38.487 0.067 0.000 1.133 364 N HN 0.699 nan 8.380 nan 0.000 0.506 365 S N 0.687 116.447 115.700 0.100 0.000 2.541 365 S HA 0.527 4.998 4.470 0.001 0.000 0.271 365 S C -1.026 173.638 174.600 0.107 0.000 1.133 365 S CA -0.534 57.721 58.200 0.092 0.000 0.876 365 S CB 1.072 64.347 63.200 0.125 0.000 1.105 365 S HN 0.308 nan 8.310 nan 0.000 0.470 366 T N 3.833 118.420 114.554 0.054 0.000 2.770 366 T HA 0.392 4.742 4.350 0.001 0.000 0.283 366 T C -1.480 173.289 174.700 0.114 0.000 0.988 366 T CA -0.090 62.034 62.100 0.040 0.000 0.957 366 T CB 0.499 69.255 68.868 -0.185 0.000 0.930 366 T HN 0.519 nan 8.240 nan 0.000 0.443 367 Y N 3.925 124.282 120.300 0.094 0.000 2.356 367 Y HA 0.422 4.973 4.550 0.001 0.000 0.334 367 Y C 0.039 176.026 175.900 0.144 0.000 0.958 367 Y CA -1.017 57.145 58.100 0.104 0.000 1.196 367 Y CB 0.618 39.151 38.460 0.122 0.000 1.137 367 Y HN 0.549 nan 8.280 nan 0.000 0.485 368 N N 5.667 124.334 118.700 -0.053 0.000 2.520 368 N HA 0.196 4.937 4.740 0.001 0.000 0.273 368 N C 0.833 176.408 175.510 0.109 0.000 1.155 368 N CA 0.104 53.196 53.050 0.069 0.000 0.967 368 N CB 0.813 39.283 38.487 -0.028 0.000 1.092 368 N HN 0.778 nan 8.380 nan 0.000 0.457 369 I N -1.928 118.765 120.570 0.205 0.000 4.187 369 I HA 0.372 4.542 4.170 0.001 0.000 0.326 369 I C 0.515 176.716 176.117 0.139 0.000 1.302 369 I CA 0.206 61.639 61.300 0.222 0.000 1.196 369 I CB 0.294 38.449 38.000 0.257 0.000 1.095 369 I HN 0.266 nan 8.210 nan 0.000 0.411 370 K N 0.000 120.466 120.400 0.110 0.000 2.780 370 K HA 0.000 4.320 4.320 0.001 0.000 0.191 370 K CA 0.000 56.339 56.287 0.087 0.000 0.838 370 K CB 0.000 32.551 32.500 0.086 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543