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 3ll9_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXXIILKLGG SVITRKDSEE PAIDRDNLER IASEIGNASP SSLXIVHGAG DATA SEQUENCE SFGHPFAGEY RIGSEIENEE DLRRRRFGFA LTQNWVKKLN SHVCDALLAE DATA SEQUENCE GIPAVSXQPS AFIRAHAGRI SHADISLIRS YLEEGXVPVV YGDVVLDSDR DATA SEQUENCE RLKFSVISGD QLINHFSLRL XPERVILGTD VDGVYTRNPK KHPDARLLDV DATA SEQUENCE IXXXXXXXXX XXXXXXXXXX GXVGKIRELL LLAEKGVESE IINAAVPGNI DATA SEQUENCE ERALLGEEVR GTRI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.336 175.328 0.013 0.000 0.993 -1 H CA 0.000 56.055 56.048 0.011 0.000 1.023 -1 H CB 0.000 29.768 29.762 0.010 0.000 1.292 3 I N 5.761 126.360 120.570 0.048 0.000 2.354 3 I HA 0.490 4.684 4.170 0.039 0.000 0.292 3 I C -1.055 175.094 176.117 0.054 0.000 0.989 3 I CA -0.777 60.555 61.300 0.052 0.000 1.188 3 I CB 1.849 39.890 38.000 0.067 0.000 1.342 3 I HN 0.248 nan 8.210 nan 0.000 0.457 4 L N 7.671 128.926 121.223 0.054 0.000 2.356 4 L HA 0.488 4.852 4.340 0.039 0.000 0.277 4 L C -0.591 176.321 176.870 0.070 0.000 0.996 4 L CA -0.294 54.579 54.840 0.056 0.000 0.822 4 L CB 1.456 43.544 42.059 0.048 0.000 1.256 4 L HN 0.496 nan 8.230 nan 0.000 0.413 5 K N 5.231 125.676 120.400 0.075 0.000 2.130 5 K HA 0.614 4.957 4.320 0.039 0.000 0.268 5 K C -1.557 175.097 176.600 0.091 0.000 0.983 5 K CA -0.611 55.731 56.287 0.092 0.000 0.893 5 K CB 0.913 33.468 32.500 0.092 0.000 1.066 5 K HN 0.754 nan 8.250 nan 0.000 0.450 6 L N 3.440 124.733 121.223 0.115 0.000 2.319 6 L HA 0.383 4.747 4.340 0.039 0.000 0.281 6 L C 0.607 177.550 176.870 0.122 0.000 1.005 6 L CA -1.069 53.831 54.840 0.101 0.000 0.828 6 L CB 1.730 43.838 42.059 0.081 0.000 1.227 6 L HN 0.777 nan 8.230 nan 0.000 0.415 7 G N 1.337 110.197 108.800 0.100 0.000 2.442 7 G HA2 0.295 4.278 3.960 0.039 0.000 0.249 7 G HA3 0.295 4.278 3.960 0.039 0.000 0.249 7 G C 1.018 175.990 174.900 0.120 0.000 1.263 7 G CA 0.120 45.287 45.100 0.111 0.000 0.846 7 G HN 0.834 nan 8.290 nan 0.000 0.555 8 G N 0.730 109.623 108.800 0.154 0.000 2.450 8 G HA2 -0.243 3.740 3.960 0.039 0.000 0.220 8 G HA3 -0.243 3.740 3.960 0.039 0.000 0.220 8 G C 2.122 177.102 174.900 0.133 0.000 1.130 8 G CA 1.729 46.931 45.100 0.169 0.000 0.760 8 G HN 0.887 nan 8.290 nan 0.000 0.557 9 S N 0.346 116.111 115.700 0.107 0.000 2.368 9 S HA -0.093 4.400 4.470 0.039 0.000 0.224 9 S C 2.275 176.910 174.600 0.058 0.000 1.029 9 S CA 1.268 59.511 58.200 0.071 0.000 0.988 9 S CB -0.560 62.669 63.200 0.048 0.000 0.838 9 S HN 0.118 nan 8.310 nan 0.000 0.462 10 V N 3.403 123.351 119.914 0.056 0.000 2.332 10 V HA -0.152 3.992 4.120 0.039 0.000 0.248 10 V C 2.421 178.534 176.094 0.033 0.000 1.055 10 V CA 2.085 64.410 62.300 0.042 0.000 1.038 10 V CB -0.935 30.913 31.823 0.042 0.000 0.651 10 V HN 0.792 nan 8.190 nan 0.000 0.450 11 I N -3.812 116.779 120.570 0.034 0.000 3.860 11 I HA 0.233 4.426 4.170 0.039 0.000 0.319 11 I C 0.952 177.081 176.117 0.020 0.000 1.279 11 I CA 0.397 61.699 61.300 0.003 0.000 1.220 11 I CB 0.316 38.285 38.000 -0.052 0.000 1.027 11 I HN 0.238 nan 8.210 nan 0.000 0.428 12 T N 2.063 116.662 114.554 0.074 0.000 2.926 12 T HA 0.635 5.008 4.350 0.039 0.000 0.289 12 T C -0.877 173.883 174.700 0.100 0.000 1.054 12 T CA -0.822 61.364 62.100 0.143 0.000 1.015 12 T CB 1.593 70.616 68.868 0.260 0.000 1.167 12 T HN 0.531 nan 8.240 nan 0.000 0.526 13 R N 1.659 122.218 120.500 0.097 0.000 2.574 13 R HA 0.541 4.905 4.340 0.039 0.000 0.288 13 R C -1.079 175.229 176.300 0.014 0.000 1.004 13 R CA -1.118 55.008 56.100 0.042 0.000 0.895 13 R CB 1.518 31.834 30.300 0.025 0.000 1.191 13 R HN 0.432 nan 8.270 nan 0.000 0.444 14 K N 2.141 122.535 120.400 -0.011 0.000 2.248 14 K HA 0.115 4.459 4.320 0.039 0.000 0.281 14 K C -0.972 175.600 176.600 -0.048 0.000 1.054 14 K CA 0.019 56.277 56.287 -0.048 0.000 0.903 14 K CB 0.670 33.135 32.500 -0.058 0.000 1.077 14 K HN 0.921 nan 8.250 nan 0.000 0.474 15 D N 1.300 121.664 120.400 -0.061 0.000 4.220 15 D HA -0.008 4.655 4.640 0.039 0.000 0.196 15 D C -1.650 174.621 176.300 -0.049 0.000 0.597 15 D CA 0.025 53.998 54.000 -0.046 0.000 0.671 15 D CB 0.090 40.873 40.800 -0.028 0.000 1.694 15 D HN 0.382 nan 8.370 nan 0.000 0.159 16 S N -0.918 114.741 115.700 -0.069 0.000 2.587 16 S HA 0.230 4.724 4.470 0.039 0.000 0.269 16 S C 0.338 174.888 174.600 -0.084 0.000 1.154 16 S CA -0.447 57.715 58.200 -0.063 0.000 0.824 16 S CB 1.620 64.787 63.200 -0.056 0.000 1.118 16 S HN 0.093 nan 8.310 nan 0.000 0.462 17 E N 0.784 120.946 120.200 -0.063 0.000 2.058 17 E HA -0.109 4.265 4.350 0.039 0.000 0.194 17 E C -0.041 176.498 176.600 -0.102 0.000 0.997 17 E CA 1.176 57.537 56.400 -0.066 0.000 0.801 17 E CB 0.009 29.691 29.700 -0.030 0.000 0.746 17 E HN 0.521 nan 8.360 nan 0.000 0.450 18 E N 0.988 121.134 120.200 -0.089 0.000 2.313 18 E HA 0.205 4.579 4.350 0.039 0.000 0.272 18 E C -2.318 174.128 176.600 -0.255 0.000 1.038 18 E CA -2.119 54.203 56.400 -0.129 0.000 0.863 18 E CB 1.172 30.865 29.700 -0.012 0.000 1.060 18 E HN 0.127 nan 8.360 nan 0.000 0.402 19 P HA 0.118 nan 4.420 nan 0.000 0.268 19 P C -1.237 175.758 177.300 -0.509 0.000 1.208 19 P CA 0.105 62.769 63.100 -0.728 0.000 0.777 19 P CB 0.670 31.495 31.700 -1.458 0.000 0.875 20 A N 1.878 124.561 122.820 -0.228 0.000 2.604 20 A HA 0.601 4.945 4.320 0.039 0.000 0.295 20 A C -0.996 176.797 177.584 0.348 0.000 1.067 20 A CA -0.556 51.561 52.037 0.133 0.000 0.683 20 A CB 0.522 19.543 19.000 0.033 0.000 1.281 20 A HN 0.347 nan 8.150 nan 0.000 0.407 21 I N 1.148 121.870 120.570 0.253 0.000 2.720 21 I HA 0.144 4.338 4.170 0.039 0.000 0.287 21 I C 0.528 176.671 176.117 0.044 0.000 1.090 21 I CA 0.170 61.529 61.300 0.098 0.000 1.384 21 I CB 0.746 38.686 38.000 -0.101 0.000 1.420 21 I HN 0.591 nan 8.210 nan 0.000 0.575 22 D N 5.214 125.631 120.400 0.028 0.000 2.508 22 D HA 0.032 4.696 4.640 0.039 0.000 0.224 22 D C 1.434 177.726 176.300 -0.013 0.000 1.171 22 D CA 0.051 54.056 54.000 0.009 0.000 1.006 22 D CB 0.120 40.928 40.800 0.014 0.000 1.073 22 D HN 0.436 nan 8.370 nan 0.000 0.513 23 R N 2.400 122.887 120.500 -0.022 0.000 2.103 23 R HA -0.170 4.194 4.340 0.039 0.000 0.242 23 R C 1.128 177.416 176.300 -0.021 0.000 1.142 23 R CA 1.612 57.693 56.100 -0.031 0.000 0.960 23 R CB 0.183 30.465 30.300 -0.031 0.000 0.858 23 R HN 0.398 nan 8.270 nan 0.000 0.439 24 D N -0.265 120.128 120.400 -0.012 0.000 2.117 24 D HA -0.132 4.532 4.640 0.039 0.000 0.198 24 D C 1.496 177.792 176.300 -0.007 0.000 0.982 24 D CA 0.991 54.986 54.000 -0.008 0.000 0.828 24 D CB -0.205 40.592 40.800 -0.004 0.000 0.967 24 D HN 0.276 nan 8.370 nan 0.000 0.464 25 N N 0.875 119.572 118.700 -0.006 0.000 2.166 25 N HA -0.122 4.642 4.740 0.039 0.000 0.186 25 N C 1.892 177.395 175.510 -0.012 0.000 1.019 25 N CA 0.373 53.420 53.050 -0.004 0.000 0.856 25 N CB -0.375 38.113 38.487 0.002 0.000 0.993 25 N HN 0.187 nan 8.380 nan 0.000 0.426 26 L N 1.661 122.870 121.223 -0.022 0.000 2.023 26 L HA -0.033 4.331 4.340 0.039 0.000 0.205 26 L C 1.761 178.614 176.870 -0.029 0.000 1.073 26 L CA 1.697 56.515 54.840 -0.036 0.000 0.745 26 L CB -0.641 41.383 42.059 -0.058 0.000 0.900 26 L HN 0.095 nan 8.230 nan 0.000 0.435 27 E N -0.515 119.671 120.200 -0.024 0.000 2.153 27 E HA -0.261 4.113 4.350 0.039 0.000 0.194 27 E C 2.239 178.831 176.600 -0.013 0.000 0.988 27 E CA 1.109 57.498 56.400 -0.018 0.000 0.811 27 E CB -0.244 29.447 29.700 -0.015 0.000 0.746 27 E HN 0.462 nan 8.360 nan 0.000 0.466 28 R N 1.099 121.593 120.500 -0.010 0.000 2.066 28 R HA -0.122 4.241 4.340 0.039 0.000 0.232 28 R C 2.239 178.536 176.300 -0.004 0.000 1.131 28 R CA 1.141 57.238 56.100 -0.005 0.000 0.955 28 R CB -0.196 30.103 30.300 -0.002 0.000 0.851 28 R HN 0.129 nan 8.270 nan 0.000 0.432 29 I N 1.199 121.766 120.570 -0.005 0.000 2.226 29 I HA -0.247 3.946 4.170 0.039 0.000 0.245 29 I C 2.636 178.749 176.117 -0.005 0.000 1.100 29 I CA 1.318 62.616 61.300 -0.003 0.000 1.374 29 I CB -0.357 37.641 38.000 -0.003 0.000 1.057 29 I HN 0.325 nan 8.210 nan 0.000 0.413 30 A N -0.308 122.504 122.820 -0.012 0.000 1.883 30 A HA -0.291 4.053 4.320 0.039 0.000 0.217 30 A C 2.492 180.072 177.584 -0.008 0.000 1.186 30 A CA 2.438 54.468 52.037 -0.013 0.000 0.624 30 A CB -0.973 18.016 19.000 -0.019 0.000 0.822 30 A HN 0.412 nan 8.150 nan 0.000 0.444 31 S N -0.727 114.969 115.700 -0.007 0.000 2.368 31 S HA -0.194 4.300 4.470 0.039 0.000 0.225 31 S C 1.911 176.510 174.600 -0.002 0.000 1.030 31 S CA 1.662 59.859 58.200 -0.005 0.000 0.999 31 S CB -0.386 62.812 63.200 -0.004 0.000 0.844 31 S HN 0.653 nan 8.310 nan 0.000 0.459 32 E N 0.165 120.365 120.200 -0.000 0.000 2.110 32 E HA -0.098 4.275 4.350 0.039 0.000 0.193 32 E C 1.987 178.589 176.600 0.004 0.000 0.988 32 E CA 1.409 57.811 56.400 0.003 0.000 0.804 32 E CB -0.207 29.496 29.700 0.005 0.000 0.745 32 E HN 0.580 nan 8.360 nan 0.000 0.458 33 I N 0.616 121.188 120.570 0.003 0.000 2.252 33 I HA -0.160 4.034 4.170 0.039 0.000 0.245 33 I C 2.557 178.675 176.117 0.001 0.000 1.102 33 I CA 1.071 62.374 61.300 0.004 0.000 1.385 33 I CB -0.522 37.481 38.000 0.004 0.000 1.064 33 I HN 0.143 nan 8.210 nan 0.000 0.414 34 G N 1.223 110.022 108.800 -0.002 0.000 2.476 34 G HA2 -0.287 3.696 3.960 0.039 0.000 0.218 34 G HA3 -0.287 3.696 3.960 0.039 0.000 0.218 34 G C 1.440 176.339 174.900 -0.002 0.000 1.164 34 G CA 1.123 46.221 45.100 -0.003 0.000 0.768 34 G HN 0.318 nan 8.290 nan 0.000 0.560 35 N N 1.224 119.924 118.700 -0.001 0.000 2.188 35 N HA -0.016 4.747 4.740 0.039 0.000 0.184 35 N C 2.385 177.896 175.510 0.001 0.000 1.018 35 N CA 1.232 54.282 53.050 -0.000 0.000 0.858 35 N CB -0.547 37.940 38.487 0.001 0.000 0.989 35 N HN 0.336 nan 8.380 nan 0.000 0.426 36 A N 0.437 123.258 122.820 0.003 0.000 2.014 36 A HA -0.005 4.338 4.320 0.039 0.000 0.218 36 A C 1.066 178.652 177.584 0.002 0.000 1.163 36 A CA 1.025 53.064 52.037 0.004 0.000 0.652 36 A CB -0.492 18.513 19.000 0.007 0.000 0.808 36 A HN 0.242 nan 8.150 nan 0.000 0.449 37 S N -0.074 115.627 115.700 0.001 0.000 3.524 37 S HA -0.096 4.398 4.470 0.039 0.000 0.377 37 S C -1.903 172.696 174.600 -0.001 0.000 0.949 37 S CA 0.260 58.458 58.200 -0.002 0.000 1.264 37 S CB -1.300 61.896 63.200 -0.005 0.000 0.918 37 S HN 0.543 nan 8.310 nan 0.000 0.517 38 P HA 0.190 nan 4.420 nan 0.000 0.268 38 P C 0.994 178.293 177.300 -0.001 0.000 1.205 38 P CA 0.294 63.399 63.100 0.008 0.000 0.771 38 P CB 1.002 32.714 31.700 0.019 0.000 0.858 39 S N 0.758 116.451 115.700 -0.012 0.000 2.436 39 S HA 0.002 4.496 4.470 0.039 0.000 0.228 39 S C 0.859 175.438 174.600 -0.034 0.000 1.014 39 S CA 0.457 58.631 58.200 -0.044 0.000 0.950 39 S CB -0.200 62.943 63.200 -0.096 0.000 0.784 39 S HN 0.502 nan 8.310 nan 0.000 0.504 40 S N 0.246 115.956 115.700 0.018 0.000 2.776 40 S HA 0.708 5.201 4.470 0.039 0.000 0.284 40 S C -1.150 173.491 174.600 0.068 0.000 1.160 40 S CA -0.800 57.439 58.200 0.065 0.000 1.051 40 S CB 1.040 64.350 63.200 0.183 0.000 1.037 40 S HN 0.492 nan 8.310 nan 0.000 0.485 44 V N 4.465 124.430 119.914 0.085 0.000 2.547 44 V HA 0.583 4.726 4.120 0.039 0.000 0.299 44 V C -0.640 175.543 176.094 0.149 0.000 1.040 44 V CA -0.497 61.855 62.300 0.087 0.000 0.913 44 V CB 1.615 33.492 31.823 0.091 0.000 0.992 44 V HN 0.876 nan 8.190 nan 0.000 0.449 45 H N 1.043 120.186 119.070 0.123 0.000 2.821 45 H HA 0.830 5.412 4.556 0.043 0.000 0.373 45 H C 0.040 175.442 175.328 0.123 0.000 1.165 45 H CA -0.417 55.689 56.048 0.097 0.000 1.154 45 H CB 1.517 31.308 29.762 0.049 0.000 1.765 45 H HN 0.788 nan 8.280 nan 0.000 0.549 46 G N -0.514 108.441 108.800 0.258 0.000 2.599 46 G HA2 0.407 4.391 3.960 0.039 0.000 0.264 46 G HA3 0.407 4.391 3.960 0.039 0.000 0.264 46 G C 0.462 175.529 174.900 0.279 0.000 1.200 46 G CA -0.415 44.806 45.100 0.202 0.000 0.896 46 G HN 0.955 nan 8.290 nan 0.000 0.536 47 A N -0.482 122.459 122.820 0.202 0.000 2.169 47 A HA 0.511 4.854 4.320 0.039 0.000 0.210 47 A C 1.994 179.751 177.584 0.288 0.000 1.168 47 A CA 1.421 53.595 52.037 0.229 0.000 0.813 47 A CB -0.907 18.193 19.000 0.167 0.000 0.861 47 A HN 2.315 nan 8.150 nan 0.000 0.481 48 G N 0.464 109.439 108.800 0.291 0.000 2.652 48 G HA2 -0.431 3.552 3.960 0.039 0.000 0.318 48 G HA3 -0.431 3.552 3.960 0.039 0.000 0.318 48 G C 1.414 176.539 174.900 0.376 0.000 1.295 48 G CA 2.015 47.318 45.100 0.339 0.000 0.999 48 G HN 1.551 nan 8.290 nan 0.000 0.548 49 S N -0.112 115.759 115.700 0.284 0.000 2.603 49 S HA 0.211 4.705 4.470 0.039 0.000 0.229 49 S C 1.935 176.610 174.600 0.125 0.000 0.972 49 S CA 1.651 59.937 58.200 0.142 0.000 0.935 49 S CB -0.323 62.888 63.200 0.018 0.000 0.769 49 S HN 0.531 nan 8.310 nan 0.000 0.536 50 F N 1.409 121.456 119.950 0.162 0.000 2.615 50 F HA 0.311 4.861 4.527 0.038 0.000 0.297 50 F C 2.326 178.360 175.800 0.390 0.000 1.124 50 F CA 0.238 58.413 58.000 0.291 0.000 1.451 50 F CB -0.084 39.102 39.000 0.309 0.000 1.103 50 F HN 0.425 nan 8.300 nan 0.000 0.569 51 G N -1.063 107.969 108.800 0.386 0.000 2.687 51 G HA2 -0.022 3.962 3.960 0.039 0.000 0.222 51 G HA3 -0.022 3.962 3.960 0.039 0.000 0.222 51 G C 0.800 175.782 174.900 0.136 0.000 1.445 51 G CA 0.115 45.360 45.100 0.241 0.000 0.836 51 G HN 0.228 nan 8.290 nan 0.000 0.598 52 H N 2.000 121.127 119.070 0.094 0.000 2.330 52 H HA -0.108 4.473 4.556 0.041 0.000 0.290 52 H C -0.064 175.214 175.328 -0.083 0.000 1.111 52 H CA 2.514 58.574 56.048 0.019 0.000 1.226 52 H CB -1.229 28.532 29.762 -0.002 0.000 1.355 52 H HN 0.305 nan 8.280 nan 0.000 0.485 53 P HA -0.196 nan 4.420 nan 0.000 0.216 53 P C 0.872 177.914 177.300 -0.430 0.000 1.154 53 P CA 1.550 64.392 63.100 -0.430 0.000 0.865 53 P CB -0.108 31.073 31.700 -0.865 0.000 0.789 54 F N -0.797 119.172 119.950 0.032 0.000 2.219 54 F HA 0.134 4.684 4.527 0.038 0.000 0.294 54 F C 2.510 178.430 175.800 0.200 0.000 1.086 54 F CA 0.749 58.826 58.000 0.129 0.000 1.330 54 F CB -1.659 37.397 39.000 0.093 0.000 1.047 54 F HN -0.165 nan 8.300 nan 0.000 0.495 55 A N 1.000 123.985 122.820 0.275 0.000 1.892 55 A HA -0.119 4.224 4.320 0.039 0.000 0.218 55 A C 2.551 180.250 177.584 0.192 0.000 1.188 55 A CA 2.150 54.307 52.037 0.201 0.000 0.631 55 A CB -1.635 17.434 19.000 0.116 0.000 0.822 55 A HN 0.410 nan 8.150 nan 0.000 0.447 56 G N -0.748 108.130 108.800 0.129 0.000 2.480 56 G HA2 -0.315 3.668 3.960 0.039 0.000 0.216 56 G HA3 -0.315 3.668 3.960 0.039 0.000 0.216 56 G C 1.410 176.348 174.900 0.063 0.000 1.200 56 G CA 1.146 46.295 45.100 0.082 0.000 0.782 56 G HN 0.671 nan 8.290 nan 0.000 0.554 57 E N -0.752 119.469 120.200 0.034 0.000 2.208 57 E HA -0.240 4.134 4.350 0.039 0.000 0.202 57 E C 1.649 178.164 176.600 -0.141 0.000 1.014 57 E CA 1.341 57.705 56.400 -0.061 0.000 0.819 57 E CB -0.190 29.470 29.700 -0.067 0.000 0.735 57 E HN 0.665 nan 8.360 nan 0.000 0.469 58 Y N -0.970 119.388 120.300 0.098 0.000 2.481 58 Y HA 0.256 4.829 4.550 0.040 0.000 0.247 58 Y C 0.123 176.088 175.900 0.108 0.000 1.151 58 Y CA -0.230 57.939 58.100 0.114 0.000 1.238 58 Y CB 0.898 39.441 38.460 0.138 0.000 1.179 58 Y HN -0.117 nan 8.280 nan 0.000 0.524 59 R N -0.068 120.549 120.500 0.195 0.000 3.531 59 R HA -0.209 4.155 4.340 0.039 0.000 0.280 59 R C -0.604 175.807 176.300 0.184 0.000 1.130 59 R CA 0.422 56.614 56.100 0.152 0.000 0.757 59 R CB -3.026 27.345 30.300 0.120 0.000 1.218 59 R HN 0.386 nan 8.270 nan 0.000 0.454 60 I N 0.644 121.339 120.570 0.209 0.000 2.618 60 I HA 0.130 4.324 4.170 0.039 0.000 0.284 60 I C 1.629 177.857 176.117 0.184 0.000 1.146 60 I CA 1.734 63.170 61.300 0.228 0.000 1.425 60 I CB 0.755 38.885 38.000 0.216 0.000 1.383 60 I HN 0.545 nan 8.210 nan 0.000 0.562 61 G N 3.768 112.688 108.800 0.200 0.000 2.141 61 G HA2 -0.243 3.741 3.960 0.039 0.000 0.242 61 G HA3 -0.243 3.741 3.960 0.039 0.000 0.242 61 G C 0.155 175.106 174.900 0.085 0.000 0.982 61 G CA 0.217 45.393 45.100 0.125 0.000 0.662 61 G HN 0.837 nan 8.290 nan 0.000 0.527 62 S N -0.870 114.889 115.700 0.099 0.000 2.704 62 S HA 0.761 5.255 4.470 0.039 0.000 0.305 62 S C -0.212 174.425 174.600 0.062 0.000 1.107 62 S CA -0.450 57.791 58.200 0.069 0.000 0.993 62 S CB 2.025 65.267 63.200 0.071 0.000 1.110 62 S HN 0.287 nan 8.310 nan 0.000 0.534 63 E N 0.918 121.142 120.200 0.040 0.000 2.360 63 E HA 0.328 4.702 4.350 0.039 0.000 0.269 63 E C -0.633 175.989 176.600 0.038 0.000 1.022 63 E CA 0.033 56.447 56.400 0.024 0.000 0.887 63 E CB 0.345 30.053 29.700 0.013 0.000 0.990 63 E HN 0.503 nan 8.360 nan 0.000 0.426 64 I N 3.236 123.824 120.570 0.029 0.000 2.312 64 I HA 0.066 4.260 4.170 0.039 0.000 0.291 64 I C 0.785 176.920 176.117 0.030 0.000 1.031 64 I CA -0.168 61.158 61.300 0.044 0.000 1.293 64 I CB 1.122 39.148 38.000 0.043 0.000 1.403 64 I HN 0.601 nan 8.210 nan 0.000 0.484 65 E N 3.838 124.060 120.200 0.036 0.000 2.038 65 E HA 0.021 4.394 4.350 0.039 0.000 0.190 65 E C 0.674 177.291 176.600 0.029 0.000 0.967 65 E CA 0.742 57.158 56.400 0.027 0.000 0.816 65 E CB 0.216 29.932 29.700 0.026 0.000 0.784 65 E HN 0.495 nan 8.360 nan 0.000 0.456 66 N N 0.682 119.405 118.700 0.037 0.000 2.508 66 N HA 0.023 4.787 4.740 0.039 0.000 0.285 66 N C 0.139 175.677 175.510 0.047 0.000 1.144 66 N CA 0.121 53.193 53.050 0.037 0.000 0.978 66 N CB 1.019 39.528 38.487 0.037 0.000 1.180 66 N HN 0.059 nan 8.380 nan 0.000 0.484 67 E N 0.987 121.212 120.200 0.041 0.000 2.418 67 E HA -0.110 4.263 4.350 0.039 0.000 0.197 67 E C 0.509 177.145 176.600 0.060 0.000 1.026 67 E CA 0.714 57.143 56.400 0.049 0.000 0.862 67 E CB 0.350 30.073 29.700 0.037 0.000 0.799 67 E HN 0.624 nan 8.360 nan 0.000 0.518 68 E N 0.791 121.024 120.200 0.055 0.000 2.076 68 E HA -0.133 4.241 4.350 0.039 0.000 0.190 68 E C 1.525 178.176 176.600 0.085 0.000 0.979 68 E CA 0.624 57.060 56.400 0.060 0.000 0.807 68 E CB 0.076 29.803 29.700 0.044 0.000 0.761 68 E HN 0.058 nan 8.360 nan 0.000 0.454 69 D N 0.525 120.975 120.400 0.084 0.000 2.149 69 D HA -0.151 4.512 4.640 0.039 0.000 0.198 69 D C 1.757 178.148 176.300 0.152 0.000 0.990 69 D CA 0.586 54.651 54.000 0.109 0.000 0.839 69 D CB 0.021 40.874 40.800 0.088 0.000 0.948 69 D HN 0.034 nan 8.370 nan 0.000 0.460 70 L N 0.763 122.067 121.223 0.134 0.000 1.982 70 L HA -0.012 4.352 4.340 0.039 0.000 0.206 70 L C 2.118 179.102 176.870 0.191 0.000 1.078 70 L CA 1.527 56.465 54.840 0.164 0.000 0.749 70 L CB -0.525 41.600 42.059 0.110 0.000 0.894 70 L HN -0.178 nan 8.230 nan 0.000 0.436 71 R N -0.574 120.013 120.500 0.144 0.000 2.174 71 R HA -0.255 4.108 4.340 0.039 0.000 0.253 71 R C 2.474 178.881 176.300 0.177 0.000 1.165 71 R CA 1.989 58.173 56.100 0.139 0.000 0.984 71 R CB -0.530 29.831 30.300 0.101 0.000 0.873 71 R HN 0.457 nan 8.270 nan 0.000 0.456 72 R N 0.557 121.178 120.500 0.201 0.000 2.062 72 R HA -0.058 4.306 4.340 0.039 0.000 0.226 72 R C 2.135 178.650 176.300 0.358 0.000 1.125 72 R CA 1.068 57.341 56.100 0.289 0.000 0.966 72 R CB 0.025 30.477 30.300 0.255 0.000 0.861 72 R HN -0.010 nan 8.270 nan 0.000 0.433 73 R N 0.060 120.734 120.500 0.290 0.000 2.148 73 R HA 0.002 4.365 4.340 0.039 0.000 0.227 73 R C 2.343 178.574 176.300 -0.115 0.000 1.103 73 R CA 1.216 57.449 56.100 0.222 0.000 0.983 73 R CB -0.043 30.471 30.300 0.357 0.000 0.874 73 R HN 0.165 nan 8.270 nan 0.000 0.451 74 R N -1.098 119.376 120.500 -0.044 0.000 2.073 74 R HA -0.149 4.215 4.340 0.039 0.000 0.234 74 R C 2.002 178.206 176.300 -0.160 0.000 1.134 74 R CA 1.799 57.778 56.100 -0.200 0.000 0.952 74 R CB -0.360 29.962 30.300 0.035 0.000 0.850 74 R HN 0.231 nan 8.270 nan 0.000 0.433 75 F N 0.470 120.339 119.950 -0.135 0.000 2.186 75 F HA -0.017 4.535 4.527 0.041 0.000 0.299 75 F C 1.997 177.582 175.800 -0.358 0.000 1.090 75 F CA 1.576 59.488 58.000 -0.146 0.000 1.307 75 F CB -0.366 38.615 39.000 -0.032 0.000 1.019 75 F HN -0.009 nan 8.300 nan 0.000 0.489 76 G N -0.480 107.969 108.800 -0.584 0.000 2.421 76 G HA2 -0.282 3.701 3.960 0.039 0.000 0.217 76 G HA3 -0.282 3.701 3.960 0.039 0.000 0.217 76 G C 1.627 176.163 174.900 -0.607 0.000 1.143 76 G CA 0.615 44.976 45.100 -1.231 0.000 0.784 76 G HN 0.479 nan 8.290 nan 0.000 0.541 77 F N 2.359 121.944 119.950 -0.607 0.000 2.095 77 F HA -0.027 4.520 4.527 0.033 0.000 0.298 77 F C 2.782 178.344 175.800 -0.397 0.000 1.104 77 F CA 1.682 59.376 58.000 -0.511 0.000 1.232 77 F CB -0.106 38.406 39.000 -0.814 0.000 0.987 77 F HN 0.223 nan 8.300 nan 0.000 0.475 78 A N 0.363 123.045 122.820 -0.230 0.000 1.877 78 A HA -0.175 4.168 4.320 0.039 0.000 0.216 78 A C 2.088 179.418 177.584 -0.423 0.000 1.186 78 A CA 1.740 53.608 52.037 -0.283 0.000 0.620 78 A CB -1.318 17.484 19.000 -0.330 0.000 0.822 78 A HN 0.524 nan 8.150 nan 0.000 0.443 79 L N -0.165 120.700 121.223 -0.598 0.000 2.017 79 L HA -0.126 4.238 4.340 0.039 0.000 0.208 79 L C 2.444 179.154 176.870 -0.268 0.000 1.073 79 L CA 2.887 57.457 54.840 -0.450 0.000 0.745 79 L CB -1.045 40.761 42.059 -0.422 0.000 0.894 79 L HN 0.374 nan 8.230 nan 0.000 0.432 80 T N -0.763 113.639 114.554 -0.252 0.000 2.788 80 T HA -0.264 4.110 4.350 0.039 0.000 0.268 80 T C 1.739 176.361 174.700 -0.130 0.000 1.044 80 T CA 1.675 63.704 62.100 -0.119 0.000 1.139 80 T CB -0.243 68.571 68.868 -0.090 0.000 0.867 80 T HN 0.526 nan 8.240 nan 0.000 0.454 81 Q N 0.988 120.623 119.800 -0.274 0.000 2.020 81 Q HA -0.211 4.153 4.340 0.039 0.000 0.202 81 Q C 2.317 178.242 176.000 -0.125 0.000 0.982 81 Q CA 1.738 57.403 55.803 -0.230 0.000 0.838 81 Q CB -0.210 28.345 28.738 -0.305 0.000 0.899 81 Q HN 0.384 nan 8.270 nan 0.000 0.423 82 N N -0.297 118.281 118.700 -0.203 0.000 2.104 82 N HA -0.179 4.584 4.740 0.039 0.000 0.190 82 N C 1.195 176.543 175.510 -0.270 0.000 1.024 82 N CA 1.693 54.585 53.050 -0.263 0.000 0.853 82 N CB -0.385 37.875 38.487 -0.379 0.000 1.008 82 N HN 0.360 nan 8.380 nan 0.000 0.424 83 W N -0.255 120.930 121.300 -0.192 0.000 2.381 83 W HA -0.038 4.644 4.660 0.037 0.000 0.301 83 W C 2.176 178.750 176.519 0.092 0.000 1.205 83 W CA 0.541 57.826 57.345 -0.099 0.000 1.285 83 W CB -0.355 28.867 29.460 -0.397 0.000 1.133 83 W HN -0.122 nan 8.180 nan 0.000 0.521 84 V N 0.535 120.609 119.914 0.266 0.000 2.809 84 V HA -0.236 3.907 4.120 0.039 0.000 0.256 84 V C 2.256 178.289 176.094 -0.101 0.000 1.080 84 V CA 1.671 64.079 62.300 0.181 0.000 1.102 84 V CB -0.618 31.334 31.823 0.214 0.000 0.705 84 V HN 0.152 nan 8.190 nan 0.000 0.475 85 K N 0.715 121.076 120.400 -0.065 0.000 2.026 85 K HA -0.227 4.117 4.320 0.039 0.000 0.208 85 K C 2.199 178.665 176.600 -0.222 0.000 1.048 85 K CA 1.632 57.827 56.287 -0.154 0.000 0.929 85 K CB -0.075 32.389 32.500 -0.060 0.000 0.713 85 K HN 0.365 nan 8.250 nan 0.000 0.439 86 K N 0.717 121.021 120.400 -0.160 0.000 2.063 86 K HA -0.175 4.169 4.320 0.039 0.000 0.208 86 K C 2.110 178.542 176.600 -0.281 0.000 1.048 86 K CA 1.387 57.558 56.287 -0.194 0.000 0.928 86 K CB -0.271 32.209 32.500 -0.033 0.000 0.713 86 K HN 0.084 nan 8.250 nan 0.000 0.442 87 L N 2.171 123.233 121.223 -0.269 0.000 1.989 87 L HA -0.246 4.118 4.340 0.039 0.000 0.211 87 L C 1.919 178.532 176.870 -0.428 0.000 1.071 87 L CA 1.850 56.334 54.840 -0.594 0.000 0.749 87 L CB -0.844 40.738 42.059 -0.795 0.000 0.890 87 L HN 0.303 nan 8.230 nan 0.000 0.431 88 N N -0.875 117.579 118.700 -0.409 0.000 2.205 88 N HA -0.234 4.529 4.740 0.039 0.000 0.186 88 N C 1.905 177.256 175.510 -0.265 0.000 1.015 88 N CA 1.597 54.447 53.050 -0.335 0.000 0.862 88 N CB -0.037 38.069 38.487 -0.634 0.000 0.986 88 N HN 0.667 nan 8.380 nan 0.000 0.429 89 S N -0.616 114.901 115.700 -0.305 0.000 2.402 89 S HA -0.135 4.359 4.470 0.039 0.000 0.229 89 S C 1.629 176.061 174.600 -0.280 0.000 1.021 89 S CA 0.929 58.961 58.200 -0.279 0.000 0.974 89 S CB -0.651 62.361 63.200 -0.313 0.000 0.800 89 S HN 0.513 nan 8.310 nan 0.000 0.484 90 H N 0.370 119.327 119.070 -0.188 0.000 2.363 90 H HA 0.098 4.678 4.556 0.039 0.000 0.301 90 H C 2.237 177.453 175.328 -0.187 0.000 1.074 90 H CA 1.384 57.331 56.048 -0.169 0.000 1.354 90 H CB -0.147 29.498 29.762 -0.194 0.000 1.397 90 H HN 0.245 nan 8.280 nan 0.000 0.516 91 V N -0.003 119.815 119.914 -0.160 0.000 2.287 91 V HA -0.327 3.816 4.120 0.039 0.000 0.248 91 V C 2.506 178.531 176.094 -0.115 0.000 1.053 91 V CA 1.737 63.913 62.300 -0.206 0.000 1.027 91 V CB -0.555 31.025 31.823 -0.404 0.000 0.646 91 V HN 0.640 nan 8.190 nan 0.000 0.447 92 C N -0.108 119.129 119.300 -0.104 0.000 2.429 92 C HA -0.162 4.321 4.460 0.039 0.000 0.277 92 C C 2.563 177.519 174.990 -0.057 0.000 1.262 92 C CA 0.817 59.792 59.018 -0.072 0.000 1.733 92 C CB -1.137 26.558 27.740 -0.074 0.000 2.010 92 C HN 0.595 nan 8.230 nan 0.000 0.483 93 D N 0.897 121.264 120.400 -0.054 0.000 2.116 93 D HA -0.137 4.526 4.640 0.039 0.000 0.193 93 D C 2.269 178.556 176.300 -0.023 0.000 0.998 93 D CA 1.989 55.972 54.000 -0.028 0.000 0.836 93 D CB -0.444 40.358 40.800 0.003 0.000 0.951 93 D HN 0.527 nan 8.370 nan 0.000 0.449 94 A N 0.092 122.896 122.820 -0.027 0.000 1.968 94 A HA -0.039 4.305 4.320 0.039 0.000 0.217 94 A C 2.405 179.973 177.584 -0.028 0.000 1.169 94 A CA 0.618 52.640 52.037 -0.025 0.000 0.638 94 A CB -0.527 18.452 19.000 -0.036 0.000 0.812 94 A HN 0.209 nan 8.150 nan 0.000 0.446 95 L N -0.866 120.336 121.223 -0.035 0.000 2.156 95 L HA -0.072 4.292 4.340 0.039 0.000 0.208 95 L C 2.389 179.244 176.870 -0.025 0.000 1.095 95 L CA 0.684 55.507 54.840 -0.029 0.000 0.770 95 L CB -0.377 41.664 42.059 -0.031 0.000 0.914 95 L HN 0.335 nan 8.230 nan 0.000 0.439 96 L N -0.508 120.699 121.223 -0.027 0.000 2.179 96 L HA -0.071 4.293 4.340 0.039 0.000 0.208 96 L C 2.758 179.617 176.870 -0.018 0.000 1.096 96 L CA 0.807 55.632 54.840 -0.025 0.000 0.779 96 L CB -0.528 41.514 42.059 -0.029 0.000 0.922 96 L HN 0.196 nan 8.230 nan 0.000 0.443 97 A N -0.688 122.122 122.820 -0.017 0.000 2.070 97 A HA -0.137 4.207 4.320 0.039 0.000 0.220 97 A C 1.891 179.468 177.584 -0.011 0.000 1.159 97 A CA 1.212 53.242 52.037 -0.012 0.000 0.656 97 A CB -0.191 18.803 19.000 -0.010 0.000 0.800 97 A HN 0.297 nan 8.150 nan 0.000 0.453 98 E N -1.141 119.052 120.200 -0.013 0.000 2.463 98 E HA 0.217 4.591 4.350 0.039 0.000 0.193 98 E C 1.041 177.634 176.600 -0.011 0.000 1.041 98 E CA 0.554 56.947 56.400 -0.011 0.000 0.879 98 E CB -0.134 29.559 29.700 -0.011 0.000 0.997 98 E HN 0.739 nan 8.360 nan 0.000 0.478 99 G N 1.760 110.553 108.800 -0.012 0.000 2.137 99 G HA2 -0.281 3.703 3.960 0.039 0.000 0.237 99 G HA3 -0.281 3.703 3.960 0.039 0.000 0.237 99 G C 0.216 175.109 174.900 -0.013 0.000 1.002 99 G CA 0.046 45.139 45.100 -0.012 0.000 0.702 99 G HN 0.264 nan 8.290 nan 0.000 0.515 100 I N 1.943 122.504 120.570 -0.016 0.000 2.321 100 I HA 0.310 4.503 4.170 0.039 0.000 0.291 100 I C -1.691 174.412 176.117 -0.023 0.000 0.998 100 I CA -2.484 58.806 61.300 -0.017 0.000 1.227 100 I CB 1.823 39.813 38.000 -0.017 0.000 1.368 100 I HN -0.105 nan 8.210 nan 0.000 0.466 101 P HA 0.179 nan 4.420 nan 0.000 0.244 101 P C -0.630 176.640 177.300 -0.050 0.000 1.769 101 P CA -0.133 62.948 63.100 -0.030 0.000 1.102 101 P CB 0.222 31.912 31.700 -0.018 0.000 1.937 102 A N 2.998 125.784 122.820 -0.057 0.000 2.290 102 A HA 0.532 4.876 4.320 0.039 0.000 0.310 102 A C -0.251 177.266 177.584 -0.113 0.000 1.202 102 A CA -0.516 51.476 52.037 -0.075 0.000 0.837 102 A CB 0.878 19.848 19.000 -0.050 0.000 1.139 102 A HN 0.283 nan 8.150 nan 0.000 0.509 103 V N 3.339 123.144 119.914 -0.182 0.000 2.443 103 V HA 0.385 4.529 4.120 0.039 0.000 0.293 103 V C 0.702 176.653 176.094 -0.240 0.000 1.021 103 V CA -0.171 61.968 62.300 -0.269 0.000 0.848 103 V CB 1.417 32.932 31.823 -0.513 0.000 0.998 103 V HN 1.176 nan 8.190 nan 0.000 0.424 107 P HA -0.188 nan 4.420 nan 0.000 0.216 107 P C 1.051 178.275 177.300 -0.127 0.000 1.153 107 P CA 2.018 65.016 63.100 -0.169 0.000 0.858 107 P CB 0.158 31.670 31.700 -0.314 0.000 0.789 108 S N -1.308 114.353 115.700 -0.065 0.000 2.595 108 S HA 0.057 4.551 4.470 0.039 0.000 0.235 108 S C 1.727 176.394 174.600 0.111 0.000 0.974 108 S CA 0.837 59.060 58.200 0.039 0.000 0.942 108 S CB -0.951 62.277 63.200 0.047 0.000 0.766 108 S HN 0.135 nan 8.310 nan 0.000 0.536 109 A N 0.744 123.662 122.820 0.164 0.000 2.252 109 A HA 0.539 4.882 4.320 0.039 0.000 0.213 109 A C 1.201 178.974 177.584 0.316 0.000 1.188 109 A CA 0.067 52.230 52.037 0.210 0.000 0.863 109 A CB -0.287 18.819 19.000 0.176 0.000 0.893 109 A HN 0.859 nan 8.150 nan 0.000 0.495 110 F N -3.149 116.817 119.950 0.028 0.000 2.960 110 F HA 0.605 5.167 4.527 0.059 0.000 0.345 110 F C -0.428 175.386 175.800 0.024 0.000 1.147 110 F CA -0.740 57.284 58.000 0.040 0.000 1.099 110 F CB 0.325 39.349 39.000 0.040 0.000 1.219 110 F HN -0.131 nan 8.300 nan 0.000 0.525 111 I N 1.885 122.181 120.570 -0.457 0.000 2.689 111 I HA 0.544 4.738 4.170 0.039 0.000 0.299 111 I C -0.522 175.474 176.117 -0.202 0.000 1.059 111 I CA -0.995 60.010 61.300 -0.491 0.000 1.055 111 I CB 2.387 39.983 38.000 -0.674 0.000 1.243 111 I HN 0.072 nan 8.210 nan 0.000 0.425 112 R N 2.878 123.290 120.500 -0.147 0.000 2.854 112 R HA 0.883 5.247 4.340 0.039 0.000 0.271 112 R C -1.039 175.220 176.300 -0.069 0.000 0.996 112 R CA -0.788 55.281 56.100 -0.052 0.000 0.961 112 R CB 2.317 32.625 30.300 0.013 0.000 1.182 112 R HN 0.710 nan 8.270 nan 0.000 0.479 113 A N 0.551 123.357 122.820 -0.023 0.000 2.386 113 A HA 0.588 4.932 4.320 0.039 0.000 0.308 113 A C -1.573 176.029 177.584 0.031 0.000 1.128 113 A CA -0.514 51.512 52.037 -0.018 0.000 0.789 113 A CB 1.408 20.395 19.000 -0.023 0.000 1.325 113 A HN 0.827 nan 8.150 nan 0.000 0.437 114 H N -0.154 118.892 119.070 -0.039 0.000 2.924 114 H HA 0.509 5.057 4.556 -0.012 0.000 0.333 114 H C 0.179 175.492 175.328 -0.024 0.000 0.979 114 H CA 0.569 56.598 56.048 -0.032 0.000 1.326 114 H CB 1.374 31.119 29.762 -0.028 0.000 1.600 114 H HN 1.901 nan 8.280 nan 0.000 0.520 115 A N 3.355 125.929 122.820 -0.409 0.000 2.745 115 A HA -0.067 4.277 4.320 0.039 0.000 0.296 115 A C 1.798 179.343 177.584 -0.065 0.000 1.500 115 A CA 1.516 53.430 52.037 -0.206 0.000 0.766 115 A CB -2.201 16.747 19.000 -0.086 0.000 1.030 115 A HN 2.157 nan 8.150 nan 0.000 0.489 116 G N -2.549 106.219 108.800 -0.053 0.000 2.205 116 G HA2 -0.263 3.721 3.960 0.039 0.000 0.261 116 G HA3 -0.263 3.721 3.960 0.039 0.000 0.261 116 G C 0.208 175.103 174.900 -0.008 0.000 0.980 116 G CA 0.822 45.913 45.100 -0.014 0.000 0.632 116 G HN 1.178 nan 8.290 nan 0.000 0.533 117 R N -0.083 120.416 120.500 -0.002 0.000 2.598 117 R HA 0.619 4.982 4.340 0.039 0.000 0.279 117 R C 0.674 176.952 176.300 -0.037 0.000 0.984 117 R CA -1.271 54.825 56.100 -0.006 0.000 0.999 117 R CB 0.613 30.925 30.300 0.021 0.000 1.114 117 R HN 0.272 nan 8.270 nan 0.000 0.493 118 I N 2.064 122.576 120.570 -0.097 0.000 2.587 118 I HA -0.136 4.057 4.170 0.039 0.000 0.284 118 I C 1.595 177.624 176.117 -0.147 0.000 1.134 118 I CA 0.461 61.635 61.300 -0.211 0.000 1.410 118 I CB 0.602 38.319 38.000 -0.470 0.000 1.392 118 I HN 0.729 nan 8.210 nan 0.000 0.545 119 S N 5.742 121.380 115.700 -0.103 0.000 2.356 119 S HA 0.038 4.532 4.470 0.039 0.000 0.179 119 S C 0.635 175.230 174.600 -0.010 0.000 0.940 119 S CA 0.038 58.227 58.200 -0.018 0.000 0.955 119 S CB -0.075 63.151 63.200 0.044 0.000 0.861 119 S HN 0.692 nan 8.310 nan 0.000 0.527 120 H N 1.274 120.288 119.070 -0.093 0.000 2.502 120 H HA 0.655 5.215 4.556 0.008 0.000 0.338 120 H C -1.323 173.928 175.328 -0.128 0.000 1.155 120 H CA -0.380 55.627 56.048 -0.068 0.000 1.237 120 H CB 1.653 31.402 29.762 -0.021 0.000 1.534 120 H HN 0.682 nan 8.280 nan 0.000 0.523 121 A N 4.892 127.172 122.820 -0.899 0.000 2.485 121 A HA 0.134 4.478 4.320 0.039 0.000 0.285 121 A C -0.925 176.327 177.584 -0.553 0.000 1.045 121 A CA -0.829 50.810 52.037 -0.663 0.000 0.792 121 A CB 1.147 19.923 19.000 -0.373 0.000 1.307 121 A HN 0.814 nan 8.150 nan 0.000 0.406 122 D N 2.221 122.460 120.400 -0.268 0.000 2.425 122 D HA 0.255 4.918 4.640 0.039 0.000 0.247 122 D C 0.541 177.008 176.300 0.278 0.000 1.147 122 D CA 0.325 54.399 54.000 0.124 0.000 0.879 122 D CB 0.651 41.596 40.800 0.241 0.000 1.179 122 D HN 0.568 nan 8.370 nan 0.000 0.456 123 I N 0.617 121.323 120.570 0.226 0.000 3.762 123 I HA 0.115 4.309 4.170 0.039 0.000 0.333 123 I C 1.404 177.592 176.117 0.119 0.000 1.566 123 I CA -0.473 60.974 61.300 0.246 0.000 1.129 123 I CB 0.376 38.554 38.000 0.297 0.000 1.218 123 I HN 0.129 nan 8.210 nan 0.000 0.456 124 S N 0.535 116.282 115.700 0.078 0.000 2.421 124 S HA 0.135 4.628 4.470 0.039 0.000 0.224 124 S C 1.697 176.267 174.600 -0.050 0.000 1.035 124 S CA 0.242 58.455 58.200 0.021 0.000 0.953 124 S CB -0.420 62.795 63.200 0.025 0.000 0.810 124 S HN 0.538 nan 8.310 nan 0.000 0.497 125 L N 1.187 122.359 121.223 -0.086 0.000 2.027 125 L HA -0.005 4.359 4.340 0.039 0.000 0.206 125 L C 2.567 179.336 176.870 -0.167 0.000 1.074 125 L CA 1.315 56.029 54.840 -0.210 0.000 0.745 125 L CB -0.545 41.383 42.059 -0.217 0.000 0.898 125 L HN 0.322 nan 8.230 nan 0.000 0.433 126 I N -0.437 120.106 120.570 -0.044 0.000 2.091 126 I HA -0.436 3.758 4.170 0.039 0.000 0.240 126 I C 2.705 178.838 176.117 0.027 0.000 1.046 126 I CA 1.649 62.963 61.300 0.024 0.000 1.306 126 I CB -0.600 37.369 38.000 -0.050 0.000 1.018 126 I HN 0.283 nan 8.210 nan 0.000 0.404 127 R N 0.441 120.945 120.500 0.006 0.000 2.096 127 R HA -0.170 4.194 4.340 0.039 0.000 0.240 127 R C 2.562 178.851 176.300 -0.018 0.000 1.139 127 R CA 1.971 58.075 56.100 0.007 0.000 0.952 127 R CB -0.436 29.870 30.300 0.009 0.000 0.854 127 R HN 0.317 nan 8.270 nan 0.000 0.436 128 S N -0.302 115.342 115.700 -0.093 0.000 2.356 128 S HA -0.143 4.351 4.470 0.039 0.000 0.223 128 S C 1.653 176.179 174.600 -0.123 0.000 1.032 128 S CA 1.192 59.303 58.200 -0.150 0.000 1.005 128 S CB -0.308 62.730 63.200 -0.270 0.000 0.867 128 S HN 0.281 nan 8.310 nan 0.000 0.449 129 Y N 1.763 122.037 120.300 -0.044 0.000 2.128 129 Y HA -0.068 4.504 4.550 0.037 0.000 0.284 129 Y C 2.129 178.011 175.900 -0.029 0.000 1.154 129 Y CA 0.605 58.677 58.100 -0.046 0.000 1.149 129 Y CB -0.822 37.597 38.460 -0.070 0.000 0.976 129 Y HN 0.167 nan 8.280 nan 0.000 0.505 130 L N -0.412 120.892 121.223 0.135 0.000 2.083 130 L HA -0.217 4.146 4.340 0.039 0.000 0.209 130 L C 2.244 179.154 176.870 0.066 0.000 1.083 130 L CA 1.500 56.391 54.840 0.085 0.000 0.752 130 L CB -0.514 41.587 42.059 0.070 0.000 0.899 130 L HN 0.220 nan 8.230 nan 0.000 0.433 131 E N -0.238 119.989 120.200 0.046 0.000 2.153 131 E HA -0.176 4.197 4.350 0.039 0.000 0.194 131 E C 1.459 178.075 176.600 0.026 0.000 0.988 131 E CA 0.750 57.169 56.400 0.032 0.000 0.811 131 E CB 0.083 29.789 29.700 0.009 0.000 0.746 131 E HN 0.386 nan 8.360 nan 0.000 0.466 132 E N 0.414 120.633 120.200 0.032 0.000 2.445 132 E HA 0.098 4.472 4.350 0.039 0.000 0.189 132 E C 0.704 177.328 176.600 0.039 0.000 1.069 132 E CA 0.381 56.801 56.400 0.033 0.000 0.871 132 E CB 0.234 29.961 29.700 0.044 0.000 0.991 132 E HN 0.266 nan 8.360 nan 0.000 0.481 136 P HA 0.221 nan 4.420 nan 0.000 0.265 136 P C -0.605 176.641 177.300 -0.090 0.000 1.193 136 P CA 0.221 63.227 63.100 -0.156 0.000 0.765 136 P CB 0.867 32.494 31.700 -0.121 0.000 0.823 137 V N 4.775 124.648 119.914 -0.068 0.000 2.376 137 V HA 0.276 4.420 4.120 0.039 0.000 0.287 137 V C 0.543 176.678 176.094 0.069 0.000 1.015 137 V CA -0.659 61.659 62.300 0.030 0.000 0.834 137 V CB 1.574 33.447 31.823 0.084 0.000 1.001 137 V HN 0.405 nan 8.190 nan 0.000 0.428 138 V N 3.303 123.234 119.914 0.028 0.000 3.211 138 V HA 0.904 5.048 4.120 0.039 0.000 0.319 138 V C -0.738 175.348 176.094 -0.012 0.000 1.096 138 V CA -0.721 61.572 62.300 -0.010 0.000 1.029 138 V CB 1.690 33.473 31.823 -0.066 0.000 1.137 138 V HN 0.899 nan 8.190 nan 0.000 0.453 139 Y N -1.591 118.580 120.300 -0.214 0.000 2.656 139 Y HA 0.808 5.386 4.550 0.047 0.000 0.334 139 Y C 0.148 175.930 175.900 -0.198 0.000 1.179 139 Y CA -0.899 56.950 58.100 -0.418 0.000 1.050 139 Y CB 0.708 38.621 38.460 -0.911 0.000 1.308 139 Y HN 1.059 nan 8.280 nan 0.000 0.456 140 G N 1.475 110.287 108.800 0.021 0.000 2.305 140 G HA2 0.367 4.351 3.960 0.039 0.000 0.243 140 G HA3 0.367 4.351 3.960 0.039 0.000 0.243 140 G C -1.021 173.907 174.900 0.048 0.000 1.288 140 G CA 0.838 45.948 45.100 0.016 0.000 0.901 140 G HN 0.759 nan 8.290 nan 0.000 0.516 141 D N -0.281 120.092 120.400 -0.045 0.000 2.639 141 D HA 0.361 5.024 4.640 0.039 0.000 0.271 141 D C -0.302 175.932 176.300 -0.110 0.000 1.254 141 D CA -0.401 53.557 54.000 -0.069 0.000 0.810 141 D CB 1.877 42.561 40.800 -0.194 0.000 1.351 141 D HN 0.561 nan 8.370 nan 0.000 0.427 142 V N -0.402 119.383 119.914 -0.215 0.000 2.509 142 V HA 0.835 4.979 4.120 0.039 0.000 0.284 142 V C -0.105 175.925 176.094 -0.107 0.000 1.047 142 V CA -0.470 61.685 62.300 -0.242 0.000 0.952 142 V CB 1.170 32.597 31.823 -0.659 0.000 0.988 142 V HN 0.312 nan 8.190 nan 0.000 0.469 143 V N 4.806 124.864 119.914 0.241 0.000 2.789 143 V HA 0.408 4.552 4.120 0.039 0.000 0.311 143 V C 0.087 176.444 176.094 0.438 0.000 1.073 143 V CA -0.837 61.649 62.300 0.311 0.000 0.921 143 V CB 2.004 33.870 31.823 0.071 0.000 1.009 143 V HN 0.891 nan 8.190 nan 0.000 0.426 144 L N 3.573 124.972 121.223 0.292 0.000 2.559 144 L HA 0.146 4.510 4.340 0.039 0.000 0.282 144 L C 0.047 176.929 176.870 0.019 0.000 1.232 144 L CA 0.747 55.633 54.840 0.077 0.000 0.885 144 L CB 0.105 42.155 42.059 -0.015 0.000 1.131 144 L HN 0.671 nan 8.230 nan 0.000 0.498 145 D N 1.441 121.796 120.400 -0.075 0.000 2.492 145 D HA 0.137 4.801 4.640 0.039 0.000 0.248 145 D C 0.682 176.893 176.300 -0.148 0.000 1.101 145 D CA -0.370 53.569 54.000 -0.100 0.000 0.840 145 D CB 1.845 42.574 40.800 -0.118 0.000 1.209 145 D HN 0.534 nan 8.370 nan 0.000 0.524 146 S N 2.148 117.808 115.700 -0.067 0.000 2.561 146 S HA -0.086 4.407 4.470 0.039 0.000 0.225 146 S C 0.690 175.253 174.600 -0.063 0.000 0.977 146 S CA -0.257 57.952 58.200 0.015 0.000 0.926 146 S CB 0.090 63.408 63.200 0.197 0.000 0.769 146 S HN 0.458 nan 8.310 nan 0.000 0.533 147 D N 2.254 122.398 120.400 -0.428 0.000 2.348 147 D HA 0.101 4.765 4.640 0.039 0.000 0.259 147 D C 1.032 177.204 176.300 -0.213 0.000 1.296 147 D CA -0.197 53.562 54.000 -0.402 0.000 0.931 147 D CB 0.504 40.980 40.800 -0.541 0.000 1.067 147 D HN 0.264 nan 8.370 nan 0.000 0.503 148 R N 3.459 123.885 120.500 -0.123 0.000 2.249 148 R HA -0.109 4.255 4.340 0.039 0.000 0.230 148 R C 1.647 177.880 176.300 -0.113 0.000 1.121 148 R CA 1.084 57.115 56.100 -0.115 0.000 0.997 148 R CB 0.197 30.459 30.300 -0.064 0.000 0.867 148 R HN 0.386 nan 8.270 nan 0.000 0.465 149 R N -0.498 119.942 120.500 -0.100 0.000 2.189 149 R HA -0.014 4.350 4.340 0.039 0.000 0.218 149 R C 1.694 177.942 176.300 -0.087 0.000 1.074 149 R CA 0.970 57.026 56.100 -0.074 0.000 0.991 149 R CB 0.114 30.381 30.300 -0.054 0.000 0.883 149 R HN 0.288 nan 8.270 nan 0.000 0.457 150 L N -0.834 120.308 121.223 -0.135 0.000 2.515 150 L HA 0.163 4.527 4.340 0.039 0.000 0.202 150 L C 1.071 177.784 176.870 -0.262 0.000 1.056 150 L CA 0.019 54.782 54.840 -0.128 0.000 0.847 150 L CB 0.054 42.052 42.059 -0.103 0.000 1.131 150 L HN -0.047 nan 8.230 nan 0.000 0.484 151 K N -0.589 119.566 120.400 -0.408 0.000 4.378 151 K HA -0.239 4.105 4.320 0.039 0.000 0.416 151 K C -0.354 175.647 176.600 -0.999 0.000 0.469 151 K CA 2.063 57.856 56.287 -0.823 0.000 1.807 151 K CB -1.251 30.499 32.500 -1.251 0.000 0.965 151 K HN 0.219 nan 8.250 nan 0.000 0.530 152 F N 0.454 120.403 119.950 -0.001 0.000 2.569 152 F HA 0.553 5.108 4.527 0.047 0.000 0.312 152 F C -0.054 175.811 175.800 0.108 0.000 1.109 152 F CA -0.845 57.213 58.000 0.097 0.000 0.919 152 F CB 2.331 41.481 39.000 0.250 0.000 1.211 152 F HN -0.244 nan 8.300 nan 0.000 0.446 153 S N 0.790 116.659 115.700 0.283 0.000 2.570 153 S HA 0.649 5.143 4.470 0.039 0.000 0.286 153 S C -0.920 173.768 174.600 0.147 0.000 1.099 153 S CA -0.859 57.440 58.200 0.165 0.000 0.913 153 S CB 2.314 65.556 63.200 0.070 0.000 1.085 153 S HN 0.381 nan 8.310 nan 0.000 0.480 154 V N 3.409 123.377 119.914 0.090 0.000 2.521 154 V HA 0.225 4.369 4.120 0.039 0.000 0.286 154 V C -0.307 175.794 176.094 0.013 0.000 1.034 154 V CA -0.060 62.260 62.300 0.032 0.000 1.045 154 V CB 0.079 31.914 31.823 0.021 0.000 0.974 154 V HN 0.627 nan 8.190 nan 0.000 0.480 155 I N 5.165 125.726 120.570 -0.016 0.000 2.328 155 I HA 0.295 4.489 4.170 0.039 0.000 0.287 155 I C 0.680 176.781 176.117 -0.028 0.000 1.012 155 I CA 0.254 61.535 61.300 -0.032 0.000 1.195 155 I CB 1.637 39.593 38.000 -0.073 0.000 1.350 155 I HN 0.797 nan 8.210 nan 0.000 0.464 156 S N 4.338 120.035 115.700 -0.004 0.000 2.645 156 S HA 0.407 4.900 4.470 0.039 0.000 0.266 156 S C 1.374 175.989 174.600 0.026 0.000 1.258 156 S CA 0.045 58.252 58.200 0.013 0.000 0.990 156 S CB 1.492 64.716 63.200 0.040 0.000 0.967 156 S HN 0.754 nan 8.310 nan 0.000 0.556 157 G N 0.398 109.225 108.800 0.046 0.000 2.422 157 G HA2 -0.161 3.822 3.960 0.039 0.000 0.218 157 G HA3 -0.161 3.822 3.960 0.039 0.000 0.218 157 G C 0.985 175.930 174.900 0.076 0.000 1.146 157 G CA 0.841 45.978 45.100 0.062 0.000 0.769 157 G HN 0.820 nan 8.290 nan 0.000 0.547 158 D N 0.656 121.099 120.400 0.072 0.000 2.087 158 D HA -0.149 4.515 4.640 0.039 0.000 0.192 158 D C 2.574 178.911 176.300 0.061 0.000 0.993 158 D CA 1.275 55.316 54.000 0.069 0.000 0.828 158 D CB -0.277 40.561 40.800 0.065 0.000 0.968 158 D HN 0.390 nan 8.370 nan 0.000 0.448 159 Q N -0.023 119.803 119.800 0.044 0.000 2.112 159 Q HA -0.174 4.189 4.340 0.039 0.000 0.206 159 Q C 2.293 178.318 176.000 0.040 0.000 0.987 159 Q CA 0.835 56.654 55.803 0.027 0.000 0.858 159 Q CB -0.079 28.657 28.738 -0.003 0.000 0.905 159 Q HN 0.181 nan 8.270 nan 0.000 0.420 160 L N 0.361 121.622 121.223 0.064 0.000 2.042 160 L HA -0.188 4.175 4.340 0.039 0.000 0.210 160 L C 2.154 179.179 176.870 0.257 0.000 1.076 160 L CA 1.612 56.554 54.840 0.171 0.000 0.749 160 L CB -0.886 41.296 42.059 0.206 0.000 0.893 160 L HN 0.310 nan 8.230 nan 0.000 0.432 161 I N -0.493 120.181 120.570 0.174 0.000 2.315 161 I HA -0.321 3.873 4.170 0.039 0.000 0.248 161 I C 2.285 178.481 176.117 0.130 0.000 1.117 161 I CA 1.163 62.563 61.300 0.168 0.000 1.404 161 I CB 0.023 38.093 38.000 0.117 0.000 1.071 161 I HN 0.429 nan 8.210 nan 0.000 0.419 162 N N 0.285 119.038 118.700 0.088 0.000 2.058 162 N HA -0.336 4.428 4.740 0.039 0.000 0.191 162 N C 2.019 177.539 175.510 0.017 0.000 1.037 162 N CA 2.108 55.187 53.050 0.048 0.000 0.848 162 N CB -0.297 38.212 38.487 0.038 0.000 1.021 162 N HN 0.363 nan 8.380 nan 0.000 0.422 163 H N -1.233 117.771 119.070 -0.109 0.000 2.319 163 H HA -0.070 4.513 4.556 0.044 0.000 0.299 163 H C 1.423 176.580 175.328 -0.285 0.000 1.092 163 H CA 2.354 58.238 56.048 -0.273 0.000 1.302 163 H CB -0.433 29.029 29.762 -0.500 0.000 1.373 163 H HN 0.340 nan 8.280 nan 0.000 0.497 164 F N -0.451 119.536 119.950 0.061 0.000 2.367 164 F HA -0.062 4.498 4.527 0.054 0.000 0.298 164 F C 2.696 178.479 175.800 -0.028 0.000 1.094 164 F CA 0.786 58.794 58.000 0.014 0.000 1.409 164 F CB 0.007 39.064 39.000 0.095 0.000 1.064 164 F HN 0.120 nan 8.300 nan 0.000 0.528 165 S N 0.440 116.220 115.700 0.133 0.000 2.368 165 S HA -0.152 4.342 4.470 0.039 0.000 0.224 165 S C 1.959 176.566 174.600 0.013 0.000 1.029 165 S CA 0.735 58.978 58.200 0.071 0.000 0.988 165 S CB -0.465 62.769 63.200 0.057 0.000 0.838 165 S HN 0.165 nan 8.310 nan 0.000 0.462 166 L N 2.188 123.387 121.223 -0.041 0.000 1.994 166 L HA -0.012 4.351 4.340 0.039 0.000 0.208 166 L C 2.257 179.080 176.870 -0.079 0.000 1.071 166 L CA 1.757 56.553 54.840 -0.074 0.000 0.745 166 L CB -0.862 41.120 42.059 -0.128 0.000 0.892 166 L HN 0.197 nan 8.230 nan 0.000 0.431 167 R N -1.411 119.019 120.500 -0.117 0.000 2.090 167 R HA 0.040 4.404 4.340 0.039 0.000 0.228 167 R C 0.757 177.064 176.300 0.011 0.000 1.110 167 R CA 0.341 56.399 56.100 -0.070 0.000 0.973 167 R CB -0.167 30.064 30.300 -0.115 0.000 0.869 167 R HN 0.262 nan 8.270 nan 0.000 0.440 171 E N 0.750 120.946 120.200 -0.007 0.000 2.023 171 E HA -0.116 4.257 4.350 0.039 0.000 0.196 171 E C -0.010 176.599 176.600 0.015 0.000 1.003 171 E CA 1.162 57.564 56.400 0.003 0.000 0.809 171 E CB 0.306 30.017 29.700 0.019 0.000 0.755 171 E HN 0.302 nan 8.360 nan 0.000 0.449 172 R N -0.537 119.977 120.500 0.024 0.000 2.807 172 R HA 0.498 4.861 4.340 0.039 0.000 0.276 172 R C -1.286 175.033 176.300 0.032 0.000 0.979 172 R CA -0.756 55.359 56.100 0.026 0.000 0.928 172 R CB 2.576 32.893 30.300 0.027 0.000 1.191 172 R HN -0.061 nan 8.270 nan 0.000 0.471 173 V N 3.673 123.606 119.914 0.032 0.000 2.540 173 V HA 0.542 4.686 4.120 0.039 0.000 0.302 173 V C -0.332 175.784 176.094 0.038 0.000 1.035 173 V CA -0.633 61.691 62.300 0.040 0.000 0.873 173 V CB 1.894 33.742 31.823 0.041 0.000 0.992 173 V HN 0.575 nan 8.190 nan 0.000 0.428 174 I N 5.529 126.125 120.570 0.042 0.000 2.499 174 I HA 0.466 4.659 4.170 0.039 0.000 0.288 174 I C -1.352 174.793 176.117 0.047 0.000 1.048 174 I CA -0.602 60.722 61.300 0.040 0.000 1.062 174 I CB 2.124 40.146 38.000 0.036 0.000 1.238 174 I HN 0.359 nan 8.210 nan 0.000 0.426 175 L N 5.698 126.949 121.223 0.047 0.000 2.305 175 L HA 0.606 4.970 4.340 0.039 0.000 0.284 175 L C 0.485 177.387 176.870 0.052 0.000 1.013 175 L CA -0.103 54.770 54.840 0.055 0.000 0.819 175 L CB 1.671 43.764 42.059 0.056 0.000 1.227 175 L HN 0.636 nan 8.230 nan 0.000 0.417 176 G N 0.960 109.794 108.800 0.057 0.000 2.377 176 G HA2 0.516 4.500 3.960 0.039 0.000 0.316 176 G HA3 0.516 4.500 3.960 0.039 0.000 0.316 176 G C -0.344 174.592 174.900 0.059 0.000 1.115 176 G CA -0.126 45.005 45.100 0.052 0.000 0.952 176 G HN 0.472 nan 8.290 nan 0.000 0.441 177 T N 0.050 114.639 114.554 0.059 0.000 2.804 177 T HA 0.394 4.768 4.350 0.039 0.000 0.272 177 T C 0.634 175.370 174.700 0.059 0.000 0.986 177 T CA -0.178 61.961 62.100 0.064 0.000 0.999 177 T CB 1.601 70.512 68.868 0.070 0.000 1.307 177 T HN 0.431 nan 8.240 nan 0.000 0.586 178 D N 0.430 120.865 120.400 0.058 0.000 2.340 178 D HA 0.165 4.829 4.640 0.039 0.000 0.217 178 D C 0.642 176.975 176.300 0.055 0.000 1.081 178 D CA -0.044 53.986 54.000 0.049 0.000 0.842 178 D CB -0.505 40.317 40.800 0.038 0.000 0.934 178 D HN 0.404 nan 8.370 nan 0.000 0.511 179 V N -3.662 116.300 119.914 0.081 0.000 3.141 179 V HA 0.455 4.599 4.120 0.039 0.000 0.312 179 V C 0.122 176.308 176.094 0.152 0.000 1.157 179 V CA -0.856 61.517 62.300 0.122 0.000 1.041 179 V CB 1.985 33.895 31.823 0.145 0.000 1.071 179 V HN -0.326 nan 8.190 nan 0.000 0.441 180 D N 0.966 121.497 120.400 0.218 0.000 2.317 180 D HA 0.414 5.078 4.640 0.039 0.000 0.211 180 D C 0.761 177.093 176.300 0.053 0.000 0.966 180 D CA 1.988 56.066 54.000 0.129 0.000 0.876 180 D CB 0.530 41.411 40.800 0.135 0.000 0.927 180 D HN 1.160 nan 8.370 nan 0.000 0.519 181 G N -1.389 107.461 108.800 0.084 0.000 2.340 181 G HA2 0.296 4.280 3.960 0.039 0.000 0.299 181 G HA3 0.296 4.280 3.960 0.039 0.000 0.299 181 G C -1.552 173.359 174.900 0.018 0.000 1.291 181 G CA -0.736 44.338 45.100 -0.043 0.000 0.841 181 G HN -0.086 nan 8.290 nan 0.000 0.500 182 V N 0.843 120.731 119.914 -0.042 0.000 2.530 182 V HA 0.474 4.618 4.120 0.039 0.000 0.282 182 V C -0.389 175.659 176.094 -0.077 0.000 1.048 182 V CA -0.068 62.250 62.300 0.031 0.000 0.997 182 V CB 0.335 32.167 31.823 0.015 0.000 0.987 182 V HN 0.548 nan 8.190 nan 0.000 0.477 183 Y N 1.534 121.843 120.300 0.014 0.000 2.596 183 Y HA 0.284 4.857 4.550 0.039 0.000 0.326 183 Y C 1.900 177.799 175.900 -0.000 0.000 1.167 183 Y CA -0.243 57.862 58.100 0.009 0.000 1.246 183 Y CB 1.366 39.837 38.460 0.017 0.000 1.347 183 Y HN 0.710 nan 8.280 nan 0.000 0.515 184 T N -2.008 112.641 114.554 0.159 0.000 3.035 184 T HA 0.171 4.545 4.350 0.039 0.000 0.268 184 T C 0.266 174.984 174.700 0.031 0.000 1.109 184 T CA 0.760 62.897 62.100 0.062 0.000 1.119 184 T CB -0.152 68.732 68.868 0.027 0.000 0.900 184 T HN 0.585 nan 8.240 nan 0.000 0.503 185 R N -0.303 120.236 120.500 0.066 0.000 2.747 185 R HA 0.424 4.788 4.340 0.039 0.000 0.272 185 R C -1.478 174.886 176.300 0.106 0.000 1.032 185 R CA -1.097 55.011 56.100 0.013 0.000 0.896 185 R CB 0.117 30.255 30.300 -0.271 0.000 1.253 185 R HN -0.096 nan 8.270 nan 0.000 0.461 186 N N 2.319 121.129 118.700 0.184 0.000 2.406 186 N HA 0.058 4.822 4.740 0.039 0.000 0.274 186 N C -1.803 173.711 175.510 0.006 0.000 1.249 186 N CA -1.703 51.403 53.050 0.092 0.000 0.951 186 N CB 0.711 39.247 38.487 0.082 0.000 1.241 186 N HN 0.283 nan 8.380 nan 0.000 0.485 187 P HA -0.191 nan 4.420 nan 0.000 0.220 187 P C 0.908 178.087 177.300 -0.202 0.000 1.144 187 P CA 1.293 64.169 63.100 -0.373 0.000 0.800 187 P CB 0.156 31.320 31.700 -0.894 0.000 0.772 188 K N 0.085 120.399 120.400 -0.142 0.000 2.432 188 K HA -0.018 4.326 4.320 0.039 0.000 0.196 188 K C 0.970 177.508 176.600 -0.103 0.000 1.038 188 K CA 0.975 57.197 56.287 -0.109 0.000 0.986 188 K CB 0.041 32.491 32.500 -0.084 0.000 0.782 188 K HN 0.018 nan 8.250 nan 0.000 0.485 189 K N 0.237 120.563 120.400 -0.122 0.000 2.637 189 K HA 0.131 4.475 4.320 0.039 0.000 0.184 189 K C -1.029 175.390 176.600 -0.300 0.000 1.200 189 K CA -0.315 55.861 56.287 -0.185 0.000 1.122 189 K CB 0.866 33.242 32.500 -0.208 0.000 0.926 189 K HN 0.102 nan 8.250 nan 0.000 0.535 190 H N 0.631 119.665 119.070 -0.058 0.000 2.791 190 H HA 0.174 4.753 4.556 0.039 0.000 0.272 190 H C -2.261 173.039 175.328 -0.047 0.000 1.188 190 H CA -1.896 54.128 56.048 -0.041 0.000 1.436 190 H CB 1.535 31.280 29.762 -0.029 0.000 1.467 190 H HN -0.110 nan 8.280 nan 0.000 0.500 191 P HA -0.146 nan 4.420 nan 0.000 0.220 191 P C 1.018 178.348 177.300 0.049 0.000 1.144 191 P CA 1.128 64.246 63.100 0.030 0.000 0.800 191 P CB 0.345 32.055 31.700 0.017 0.000 0.772 192 D N -1.231 119.214 120.400 0.075 0.000 2.339 192 D HA 0.087 4.751 4.640 0.039 0.000 0.217 192 D C 0.489 176.826 176.300 0.062 0.000 1.050 192 D CA -0.271 53.764 54.000 0.058 0.000 0.856 192 D CB -0.930 39.895 40.800 0.042 0.000 0.922 192 D HN -0.007 nan 8.370 nan 0.000 0.518 193 A N 1.312 124.177 122.820 0.075 0.000 2.580 193 A HA 0.115 4.459 4.320 0.039 0.000 0.244 193 A C 0.366 178.095 177.584 0.242 0.000 1.045 193 A CA 0.077 52.184 52.037 0.117 0.000 0.761 193 A CB 0.118 19.149 19.000 0.052 0.000 0.962 193 A HN 0.067 nan 8.150 nan 0.000 0.512 194 R N 2.290 122.926 120.500 0.227 0.000 2.338 194 R HA 0.322 4.686 4.340 0.039 0.000 0.317 194 R C -0.474 175.867 176.300 0.068 0.000 0.968 194 R CA -1.057 55.151 56.100 0.179 0.000 0.849 194 R CB 1.023 31.362 30.300 0.064 0.000 1.128 194 R HN 0.719 nan 8.270 nan 0.000 0.448 195 L N 3.166 124.273 121.223 -0.193 0.000 2.615 195 L HA -0.025 4.339 4.340 0.039 0.000 0.284 195 L C -0.473 176.223 176.870 -0.289 0.000 1.237 195 L CA 0.769 55.222 54.840 -0.644 0.000 0.905 195 L CB 0.231 41.969 42.059 -0.534 0.000 1.149 195 L HN 0.458 nan 8.230 nan 0.000 0.499 196 L N 4.963 126.022 121.223 -0.273 0.000 2.309 196 L HA 0.336 4.700 4.340 0.039 0.000 0.282 196 L C 0.596 177.391 176.870 -0.126 0.000 1.036 196 L CA -0.513 54.245 54.840 -0.136 0.000 0.806 196 L CB 1.423 43.430 42.059 -0.086 0.000 1.220 196 L HN 0.735 nan 8.230 nan 0.000 0.429 197 D N 1.279 121.629 120.400 -0.083 0.000 2.367 197 D HA 0.084 4.748 4.640 0.039 0.000 0.207 197 D C 0.241 176.515 176.300 -0.044 0.000 1.034 197 D CA 0.321 54.282 54.000 -0.066 0.000 0.861 197 D CB 0.763 41.532 40.800 -0.051 0.000 0.943 197 D HN 0.165 nan 8.370 nan 0.000 0.515 198 V N 0.116 120.007 119.914 -0.038 0.000 3.204 198 V HA 0.451 4.595 4.120 0.039 0.000 0.298 198 V C -0.840 175.241 176.094 -0.020 0.000 1.328 198 V CA -0.940 61.345 62.300 -0.024 0.000 1.035 198 V CB 2.856 34.669 31.823 -0.018 0.000 1.095 198 V HN 0.007 nan 8.190 nan 0.000 0.442 222 G N 0.465 109.292 108.800 0.044 0.000 2.666 222 G HA2 -0.320 3.663 3.960 0.039 0.000 0.215 222 G HA3 -0.320 3.663 3.960 0.039 0.000 0.215 222 G C 1.299 176.227 174.900 0.047 0.000 1.294 222 G CA 1.766 46.894 45.100 0.046 0.000 0.811 222 G HN 0.498 nan 8.290 nan 0.000 0.594 223 K N -0.177 120.256 120.400 0.054 0.000 2.148 223 K HA -0.240 4.104 4.320 0.039 0.000 0.213 223 K C 2.394 179.022 176.600 0.047 0.000 1.050 223 K CA 2.016 58.337 56.287 0.055 0.000 0.932 223 K CB -0.314 32.223 32.500 0.062 0.000 0.717 223 K HN 0.420 nan 8.250 nan 0.000 0.462 224 I N 0.113 120.710 120.570 0.044 0.000 2.277 224 I HA -0.239 3.955 4.170 0.039 0.000 0.243 224 I C 2.317 178.453 176.117 0.032 0.000 1.094 224 I CA 0.854 62.176 61.300 0.037 0.000 1.393 224 I CB -0.074 37.948 38.000 0.036 0.000 1.078 224 I HN 0.202 nan 8.210 nan 0.000 0.417 225 R N 0.404 120.924 120.500 0.032 0.000 2.168 225 R HA -0.322 4.042 4.340 0.039 0.000 0.242 225 R C 2.232 178.547 176.300 0.026 0.000 1.123 225 R CA 2.452 58.569 56.100 0.027 0.000 0.928 225 R CB -0.724 29.593 30.300 0.029 0.000 0.873 225 R HN 0.355 nan 8.270 nan 0.000 0.434 226 E N 0.811 121.029 120.200 0.030 0.000 2.049 226 E HA -0.171 4.203 4.350 0.039 0.000 0.198 226 E C 1.961 178.577 176.600 0.027 0.000 1.007 226 E CA 1.405 57.823 56.400 0.030 0.000 0.809 226 E CB -0.276 29.446 29.700 0.037 0.000 0.749 226 E HN 0.297 nan 8.360 nan 0.000 0.450 227 L N -0.099 121.141 121.223 0.030 0.000 2.362 227 L HA -0.134 4.229 4.340 0.039 0.000 0.219 227 L C 2.233 179.115 176.870 0.020 0.000 1.134 227 L CA 0.386 55.242 54.840 0.027 0.000 0.807 227 L CB -0.326 41.751 42.059 0.029 0.000 0.927 227 L HN 0.192 nan 8.230 nan 0.000 0.447 228 L N -0.752 120.482 121.223 0.019 0.000 2.044 228 L HA -0.178 4.186 4.340 0.039 0.000 0.205 228 L C 2.442 179.319 176.870 0.011 0.000 1.075 228 L CA 0.975 55.823 54.840 0.014 0.000 0.747 228 L CB -0.503 41.565 42.059 0.015 0.000 0.903 228 L HN 0.137 nan 8.230 nan 0.000 0.435 229 L N -0.567 120.662 121.223 0.011 0.000 1.991 229 L HA -0.315 4.049 4.340 0.039 0.000 0.221 229 L C 2.602 179.474 176.870 0.003 0.000 1.079 229 L CA 1.377 56.222 54.840 0.007 0.000 0.778 229 L CB -0.806 41.258 42.059 0.009 0.000 0.893 229 L HN 0.240 nan 8.230 nan 0.000 0.437 230 L N -0.184 121.042 121.223 0.005 0.000 1.989 230 L HA -0.195 4.168 4.340 0.039 0.000 0.211 230 L C 2.697 179.569 176.870 0.003 0.000 1.071 230 L CA 2.083 56.925 54.840 0.002 0.000 0.749 230 L CB -0.937 41.128 42.059 0.010 0.000 0.890 230 L HN 0.224 nan 8.230 nan 0.000 0.431 231 A N -0.587 122.237 122.820 0.006 0.000 1.894 231 A HA -0.375 3.968 4.320 0.039 0.000 0.220 231 A C 2.151 179.736 177.584 0.002 0.000 1.237 231 A CA 2.491 54.531 52.037 0.005 0.000 0.660 231 A CB -1.051 17.953 19.000 0.007 0.000 0.835 231 A HN 0.643 nan 8.150 nan 0.000 0.461 232 E N -0.649 119.552 120.200 0.002 0.000 2.070 232 E HA -0.200 4.174 4.350 0.039 0.000 0.197 232 E C 1.528 178.126 176.600 -0.003 0.000 1.004 232 E CA 1.628 58.028 56.400 0.000 0.000 0.805 232 E CB -0.141 29.559 29.700 0.001 0.000 0.744 232 E HN 0.587 nan 8.360 nan 0.000 0.451 233 K N -0.928 119.469 120.400 -0.005 0.000 2.520 233 K HA 0.121 4.465 4.320 0.039 0.000 0.205 233 K C 0.392 176.986 176.600 -0.009 0.000 1.035 233 K CA 0.392 56.673 56.287 -0.009 0.000 1.188 233 K CB 0.836 33.328 32.500 -0.015 0.000 0.894 233 K HN 0.280 nan 8.250 nan 0.000 0.497 234 G N 0.010 108.807 108.800 -0.006 0.000 2.163 234 G HA2 -0.196 3.788 3.960 0.039 0.000 0.213 234 G HA3 -0.196 3.788 3.960 0.039 0.000 0.213 234 G C -0.134 174.764 174.900 -0.003 0.000 0.991 234 G CA -0.267 44.830 45.100 -0.005 0.000 0.653 234 G HN 0.114 nan 8.290 nan 0.000 0.518 235 V N 0.120 120.033 119.914 -0.001 0.000 2.735 235 V HA 0.741 4.885 4.120 0.039 0.000 0.310 235 V C -0.265 175.833 176.094 0.007 0.000 1.061 235 V CA -0.930 61.372 62.300 0.003 0.000 0.913 235 V CB 2.028 33.854 31.823 0.004 0.000 1.005 235 V HN 0.290 nan 8.190 nan 0.000 0.428 236 E N 1.802 122.007 120.200 0.009 0.000 2.218 236 E HA 0.553 4.927 4.350 0.039 0.000 0.263 236 E C -0.804 175.804 176.600 0.014 0.000 0.879 236 E CA -0.366 56.040 56.400 0.010 0.000 0.762 236 E CB 2.255 31.959 29.700 0.007 0.000 1.166 236 E HN 0.853 nan 8.360 nan 0.000 0.415 237 S N 2.416 118.127 115.700 0.018 0.000 2.745 237 S HA 0.545 5.039 4.470 0.039 0.000 0.292 237 S C -0.223 174.388 174.600 0.019 0.000 1.133 237 S CA -0.983 57.230 58.200 0.023 0.000 0.998 237 S CB 1.479 64.697 63.200 0.030 0.000 1.087 237 S HN 0.437 nan 8.310 nan 0.000 0.551 238 E N 0.231 120.445 120.200 0.022 0.000 2.263 238 E HA 0.452 4.826 4.350 0.039 0.000 0.268 238 E C -1.104 175.510 176.600 0.023 0.000 0.884 238 E CA -0.430 55.981 56.400 0.018 0.000 0.766 238 E CB 1.721 31.431 29.700 0.016 0.000 1.196 238 E HN 0.513 nan 8.360 nan 0.000 0.416 239 I N 4.850 125.431 120.570 0.019 0.000 2.353 239 I HA 0.495 4.688 4.170 0.039 0.000 0.293 239 I C 0.303 176.433 176.117 0.022 0.000 0.992 239 I CA -0.716 60.600 61.300 0.027 0.000 1.268 239 I CB 0.396 38.413 38.000 0.029 0.000 1.387 239 I HN 0.518 nan 8.210 nan 0.000 0.478 240 I N 2.306 122.895 120.570 0.032 0.000 3.191 240 I HA 0.538 4.732 4.170 0.039 0.000 0.313 240 I C -1.083 175.059 176.117 0.042 0.000 1.193 240 I CA -0.970 60.348 61.300 0.030 0.000 0.968 240 I CB 2.328 40.343 38.000 0.025 0.000 1.262 240 I HN 0.357 nan 8.210 nan 0.000 0.456 241 N N 2.078 120.803 118.700 0.042 0.000 2.457 241 N HA 0.503 5.267 4.740 0.039 0.000 0.250 241 N C 0.135 175.668 175.510 0.038 0.000 0.982 241 N CA -0.114 52.965 53.050 0.048 0.000 0.941 241 N CB 1.871 40.391 38.487 0.055 0.000 1.120 241 N HN 0.833 nan 8.380 nan 0.000 0.505 242 A N 2.954 125.797 122.820 0.038 0.000 2.238 242 A HA 0.262 4.606 4.320 0.039 0.000 0.210 242 A C 1.677 179.277 177.584 0.027 0.000 1.179 242 A CA 0.647 52.703 52.037 0.032 0.000 0.827 242 A CB -0.045 18.976 19.000 0.035 0.000 0.856 242 A HN 0.662 nan 8.150 nan 0.000 0.488 243 A N -0.427 122.411 122.820 0.030 0.000 2.119 243 A HA 0.320 4.664 4.320 0.039 0.000 0.216 243 A C 0.769 178.366 177.584 0.021 0.000 1.152 243 A CA 0.610 52.662 52.037 0.024 0.000 0.708 243 A CB -0.236 18.780 19.000 0.026 0.000 0.805 243 A HN 0.253 nan 8.150 nan 0.000 0.460 244 V N 1.816 121.744 119.914 0.023 0.000 2.406 244 V HA 0.236 4.380 4.120 0.039 0.000 0.272 244 V C -2.429 173.675 176.094 0.017 0.000 1.043 244 V CA -1.829 60.483 62.300 0.021 0.000 0.915 244 V CB 1.002 32.840 31.823 0.025 0.000 0.988 244 V HN 0.134 nan 8.190 nan 0.000 0.466 245 P HA 0.120 nan 4.420 nan 0.000 0.260 245 P C 1.048 178.355 177.300 0.011 0.000 1.172 245 P CA 1.706 64.813 63.100 0.011 0.000 0.760 245 P CB 0.450 32.155 31.700 0.009 0.000 0.773 246 G N 3.587 112.393 108.800 0.010 0.000 2.253 246 G HA2 -0.323 3.661 3.960 0.039 0.000 0.251 246 G HA3 -0.323 3.661 3.960 0.039 0.000 0.251 246 G C 1.383 176.291 174.900 0.012 0.000 0.998 246 G CA 0.290 45.396 45.100 0.010 0.000 0.621 246 G HN 0.439 nan 8.290 nan 0.000 0.524 247 N N 0.750 119.458 118.700 0.014 0.000 2.069 247 N HA -0.043 4.721 4.740 0.039 0.000 0.191 247 N C 2.263 177.783 175.510 0.017 0.000 1.031 247 N CA 1.533 54.593 53.050 0.016 0.000 0.852 247 N CB -0.308 38.191 38.487 0.020 0.000 1.018 247 N HN 0.470 nan 8.380 nan 0.000 0.423 248 I N 1.344 121.925 120.570 0.017 0.000 2.179 248 I HA -0.214 3.980 4.170 0.039 0.000 0.242 248 I C 2.303 178.429 176.117 0.016 0.000 1.088 248 I CA 1.129 62.440 61.300 0.018 0.000 1.357 248 I CB -0.976 37.034 38.000 0.018 0.000 1.051 248 I HN 0.335 nan 8.210 nan 0.000 0.409 249 E N 0.992 121.200 120.200 0.013 0.000 2.077 249 E HA -0.222 4.151 4.350 0.039 0.000 0.193 249 E C 2.416 179.023 176.600 0.011 0.000 0.989 249 E CA 1.104 57.511 56.400 0.010 0.000 0.800 249 E CB 0.083 29.788 29.700 0.008 0.000 0.746 249 E HN 0.352 nan 8.360 nan 0.000 0.452 250 R N -0.176 120.331 120.500 0.011 0.000 2.066 250 R HA -0.073 4.291 4.340 0.039 0.000 0.232 250 R C 2.431 178.738 176.300 0.012 0.000 1.131 250 R CA 1.071 57.177 56.100 0.010 0.000 0.955 250 R CB -0.285 30.020 30.300 0.010 0.000 0.851 250 R HN 0.175 nan 8.270 nan 0.000 0.432 251 A N 1.335 124.163 122.820 0.014 0.000 1.877 251 A HA -0.147 4.197 4.320 0.039 0.000 0.216 251 A C 2.188 179.782 177.584 0.018 0.000 1.186 251 A CA 1.148 53.194 52.037 0.016 0.000 0.620 251 A CB -0.703 18.308 19.000 0.019 0.000 0.822 251 A HN 0.210 nan 8.150 nan 0.000 0.443 252 L N -0.825 120.409 121.223 0.018 0.000 2.137 252 L HA -0.208 4.156 4.340 0.039 0.000 0.213 252 L C 2.090 178.970 176.870 0.017 0.000 1.085 252 L CA 1.131 55.983 54.840 0.019 0.000 0.760 252 L CB -0.406 41.663 42.059 0.017 0.000 0.893 252 L HN 0.391 nan 8.230 nan 0.000 0.434 253 L N -1.107 120.124 121.223 0.014 0.000 2.591 253 L HA 0.149 4.513 4.340 0.039 0.000 0.228 253 L C 1.463 178.341 176.870 0.013 0.000 1.133 253 L CA 0.548 55.395 54.840 0.012 0.000 0.880 253 L CB -0.122 41.942 42.059 0.009 0.000 1.033 253 L HN 0.445 nan 8.230 nan 0.000 0.450 254 G N 0.080 108.888 108.800 0.014 0.000 2.157 254 G HA2 -0.248 3.736 3.960 0.039 0.000 0.239 254 G HA3 -0.248 3.736 3.960 0.039 0.000 0.239 254 G C 0.070 174.976 174.900 0.011 0.000 0.982 254 G CA -0.241 44.868 45.100 0.014 0.000 0.650 254 G HN 0.392 nan 8.290 nan 0.000 0.527 255 E N 0.579 120.785 120.200 0.010 0.000 2.319 255 E HA 0.475 4.848 4.350 0.039 0.000 0.268 255 E C 0.380 176.984 176.600 0.007 0.000 1.050 255 E CA -0.551 55.854 56.400 0.008 0.000 0.878 255 E CB 0.645 30.350 29.700 0.007 0.000 1.066 255 E HN 0.439 nan 8.360 nan 0.000 0.406 256 E N 0.862 121.065 120.200 0.005 0.000 2.558 256 E HA 0.039 4.413 4.350 0.039 0.000 0.255 256 E C -0.964 175.639 176.600 0.005 0.000 0.968 256 E CA 0.259 56.661 56.400 0.004 0.000 0.939 256 E CB 0.470 30.171 29.700 0.002 0.000 0.921 256 E HN 0.072 nan 8.360 nan 0.000 0.477 257 V N 3.639 123.555 119.914 0.004 0.000 2.971 257 V HA 0.335 4.478 4.120 0.039 0.000 0.309 257 V C -0.088 176.007 176.094 0.001 0.000 1.130 257 V CA -1.038 61.265 62.300 0.005 0.000 0.964 257 V CB 2.150 33.978 31.823 0.009 0.000 1.029 257 V HN 0.607 nan 8.190 nan 0.000 0.427 258 R N 1.305 121.805 120.500 0.001 0.000 2.490 258 R HA 0.675 5.039 4.340 0.039 0.000 0.280 258 R C 0.524 176.817 176.300 -0.011 0.000 1.077 258 R CA 0.667 56.763 56.100 -0.008 0.000 1.065 258 R CB 1.131 31.428 30.300 -0.006 0.000 1.003 258 R HN 1.156 nan 8.270 nan 0.000 0.470 259 G N 0.631 109.413 108.800 -0.029 0.000 2.368 259 G HA2 -0.014 3.970 3.960 0.039 0.000 0.269 259 G HA3 -0.014 3.970 3.960 0.039 0.000 0.269 259 G C -1.399 173.472 174.900 -0.048 0.000 1.291 259 G CA -0.837 44.240 45.100 -0.039 0.000 0.903 259 G HN 0.445 nan 8.290 nan 0.000 0.483 260 T N 0.376 114.906 114.554 -0.039 0.000 2.829 260 T HA 0.705 5.078 4.350 0.039 0.000 0.280 260 T C 0.015 174.705 174.700 -0.018 0.000 0.999 260 T CA -0.463 61.612 62.100 -0.040 0.000 0.983 260 T CB 2.189 71.030 68.868 -0.046 0.000 0.968 260 T HN 0.632 nan 8.240 nan 0.000 0.446 261 R N 2.043 122.533 120.500 -0.016 0.000 2.486 261 R HA 0.673 5.037 4.340 0.039 0.000 0.286 261 R C -0.370 175.927 176.300 -0.003 0.000 0.999 261 R CA -0.530 55.567 56.100 -0.006 0.000 0.993 261 R CB 0.526 30.823 30.300 -0.006 0.000 1.084 261 R HN 0.543 nan 8.270 nan 0.000 0.487 262 I N 0.000 120.572 120.570 0.003 0.000 2.984 262 I HA 0.000 4.194 4.170 0.039 0.000 0.288 262 I CA 0.000 61.303 61.300 0.005 0.000 1.566 262 I CB 0.000 38.007 38.000 0.011 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494