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 2q3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIAEDITQL IGRTPLVRLR RVTDGAVADI VAKLEFFNPA NSVXDRIGVA DATA SEQUENCE MLQAAEQAGL IKPDTIILEP TSGNTGIALA MVCAARGYRC VLTMPETMSL DATA SEQUENCE ERRMLLRAYG AELILTPGAD GMSGAIAKAE ELAKTDQRYF VPQQFENPAN DATA SEQUENCE PAIHRVTTAE EVWRDTDGKV DIVVAGVGTG GTITGVAQVI KERKPSARFV DATA SEQUENCE AVEPAASPVL SGGQKGPHPI QGIGAGFVPP VLDQDLVDEI ITVGNEDALN DATA SEQUENCE VARRLAREEG LLVGISSGAA TVAALQVARR PENAGKLIVV VLPDFGERYL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 3.088 118.787 115.700 -0.001 0.000 2.457 2 S HA 0.668 5.129 4.470 -0.015 0.000 0.216 2 S C -0.726 173.874 174.600 -0.000 0.000 1.392 2 S CA -0.452 57.747 58.200 -0.001 0.000 1.102 2 S CB -0.206 62.993 63.200 -0.002 0.000 1.114 2 S HN 0.426 nan 8.310 nan 0.000 0.484 3 I N 2.171 122.741 120.570 -0.001 0.000 2.478 3 I HA 0.471 4.632 4.170 -0.015 0.000 0.287 3 I C 0.191 176.307 176.117 -0.001 0.000 1.042 3 I CA -0.896 60.403 61.300 -0.000 0.000 1.067 3 I CB 1.747 39.746 38.000 -0.000 0.000 1.233 3 I HN 0.482 nan 8.210 nan 0.000 0.431 4 A N 5.259 128.078 122.820 -0.001 0.000 2.425 4 A HA 0.265 4.576 4.320 -0.015 0.000 0.249 4 A C 1.022 178.604 177.584 -0.005 0.000 1.084 4 A CA -0.174 51.861 52.037 -0.003 0.000 0.781 4 A CB 0.376 19.375 19.000 -0.001 0.000 1.019 4 A HN 0.773 nan 8.150 nan 0.000 0.490 5 E N 0.610 120.805 120.200 -0.008 0.000 2.216 5 E HA -0.023 4.318 4.350 -0.015 0.000 0.192 5 E C -0.121 176.470 176.600 -0.014 0.000 0.988 5 E CA 1.454 57.847 56.400 -0.011 0.000 0.834 5 E CB -0.062 29.630 29.700 -0.013 0.000 0.772 5 E HN 0.937 nan 8.360 nan 0.000 0.479 6 D N -2.474 117.917 120.400 -0.015 0.000 2.671 6 D HA 0.075 4.706 4.640 -0.015 0.000 0.273 6 D C 0.457 176.748 176.300 -0.014 0.000 1.264 6 D CA -0.728 53.262 54.000 -0.018 0.000 0.788 6 D CB 0.314 41.095 40.800 -0.032 0.000 1.324 6 D HN -0.194 nan 8.370 nan 0.000 0.424 7 I N 0.564 121.127 120.570 -0.011 0.000 2.454 7 I HA -0.140 4.021 4.170 -0.015 0.000 0.254 7 I C 2.063 178.172 176.117 -0.012 0.000 1.156 7 I CA 2.419 63.717 61.300 -0.003 0.000 1.433 7 I CB -0.492 37.513 38.000 0.008 0.000 1.082 7 I HN 0.740 nan 8.210 nan 0.000 0.432 8 T N -2.319 112.219 114.554 -0.027 0.000 3.007 8 T HA -0.168 4.173 4.350 -0.015 0.000 0.270 8 T C 1.621 176.308 174.700 -0.022 0.000 1.107 8 T CA 1.083 63.165 62.100 -0.031 0.000 1.118 8 T CB -0.500 68.341 68.868 -0.045 0.000 0.889 8 T HN 0.542 nan 8.240 nan 0.000 0.506 9 Q N 0.215 120.005 119.800 -0.018 0.000 2.472 9 Q HA 0.267 4.597 4.340 -0.015 0.000 0.208 9 Q C 1.354 177.350 176.000 -0.007 0.000 0.958 9 Q CA 0.463 56.259 55.803 -0.013 0.000 0.932 9 Q CB -0.124 28.607 28.738 -0.012 0.000 1.007 9 Q HN 0.545 nan 8.270 nan 0.000 0.508 10 L N 0.510 121.732 121.223 -0.002 0.000 2.818 10 L HA 0.301 4.632 4.340 -0.015 0.000 0.243 10 L C 0.129 177.006 176.870 0.012 0.000 1.185 10 L CA -0.285 54.559 54.840 0.007 0.000 0.988 10 L CB 0.436 42.504 42.059 0.015 0.000 1.292 10 L HN 0.102 nan 8.230 nan 0.000 0.519 11 I N 0.094 120.665 120.570 0.003 0.000 2.472 11 I HA 0.436 4.597 4.170 -0.015 0.000 0.290 11 I C 1.294 177.413 176.117 0.003 0.000 1.016 11 I CA 0.244 61.546 61.300 0.004 0.000 1.348 11 I CB 1.021 39.016 38.000 -0.010 0.000 1.417 11 I HN 0.267 nan 8.210 nan 0.000 0.521 12 G N 4.673 113.482 108.800 0.014 0.000 2.562 12 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.250 12 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.250 12 G C 0.139 175.043 174.900 0.006 0.000 1.269 12 G CA -0.111 44.996 45.100 0.012 0.000 0.919 12 G HN 0.792 nan 8.290 nan 0.000 0.574 13 R N -0.503 119.995 120.500 -0.003 0.000 3.251 13 R HA -0.161 4.170 4.340 -0.015 0.000 0.249 13 R C 0.899 177.168 176.300 -0.052 0.000 0.949 13 R CA 1.251 57.339 56.100 -0.021 0.000 0.645 13 R CB -2.458 27.828 30.300 -0.024 0.000 1.065 13 R HN 1.429 nan 8.270 nan 0.000 0.452 14 T N -1.335 113.192 114.554 -0.045 0.000 2.913 14 T HA 0.607 4.948 4.350 -0.015 0.000 0.287 14 T C -1.650 172.960 174.700 -0.150 0.000 1.008 14 T CA -1.581 60.465 62.100 -0.090 0.000 1.067 14 T CB 1.959 70.814 68.868 -0.022 0.000 0.996 14 T HN -0.007 nan 8.240 nan 0.000 0.513 15 P HA 0.460 nan 4.420 nan 0.000 0.281 15 P C -0.825 176.387 177.300 -0.146 0.000 1.264 15 P CA -0.863 62.090 63.100 -0.244 0.000 0.824 15 P CB 0.965 32.417 31.700 -0.413 0.000 1.092 16 L N 0.596 121.757 121.223 -0.104 0.000 2.322 16 L HA 0.615 4.946 4.340 -0.015 0.000 0.279 16 L C 0.232 177.074 176.870 -0.046 0.000 1.036 16 L CA -1.004 53.800 54.840 -0.061 0.000 0.807 16 L CB 1.809 43.839 42.059 -0.048 0.000 1.226 16 L HN 0.122 nan 8.230 nan 0.000 0.433 17 V N 3.678 123.583 119.914 -0.015 0.000 2.709 17 V HA 0.445 4.556 4.120 -0.015 0.000 0.308 17 V C -0.397 175.705 176.094 0.012 0.000 1.062 17 V CA -0.711 61.595 62.300 0.010 0.000 0.901 17 V CB 2.369 34.225 31.823 0.054 0.000 1.003 17 V HN 0.828 nan 8.190 nan 0.000 0.425 18 R N 5.514 126.019 120.500 0.010 0.000 2.347 18 R HA 0.453 4.784 4.340 -0.015 0.000 0.304 18 R C -0.779 175.532 176.300 0.018 0.000 1.072 18 R CA -0.395 55.710 56.100 0.007 0.000 0.980 18 R CB 0.499 30.799 30.300 -0.001 0.000 0.986 18 R HN 0.765 nan 8.270 nan 0.000 0.448 19 L N 5.963 127.196 121.223 0.016 0.000 2.367 19 L HA 0.185 4.516 4.340 -0.015 0.000 0.275 19 L C 1.280 178.158 176.870 0.013 0.000 1.129 19 L CA 0.120 54.972 54.840 0.020 0.000 0.839 19 L CB 1.071 43.140 42.059 0.017 0.000 1.133 19 L HN 0.790 nan 8.230 nan 0.000 0.453 20 R N 1.557 122.067 120.500 0.016 0.000 2.225 20 R HA 0.178 4.509 4.340 -0.015 0.000 0.194 20 R C 1.671 177.977 176.300 0.009 0.000 0.949 20 R CA 0.246 56.352 56.100 0.012 0.000 1.088 20 R CB 0.414 30.723 30.300 0.015 0.000 1.106 20 R HN 0.551 nan 8.270 nan 0.000 0.566 21 R N -0.092 120.415 120.500 0.011 0.000 2.225 21 R HA 0.216 4.547 4.340 -0.015 0.000 0.194 21 R C 0.294 176.598 176.300 0.006 0.000 0.949 21 R CA 0.232 56.337 56.100 0.008 0.000 1.088 21 R CB 0.749 31.055 30.300 0.009 0.000 1.106 21 R HN -0.104 nan 8.270 nan 0.000 0.566 22 V N 3.026 122.945 119.914 0.008 0.000 2.071 22 V HA 0.077 4.188 4.120 -0.015 0.000 0.254 22 V C 0.464 176.560 176.094 0.003 0.000 1.456 22 V CA 0.643 62.946 62.300 0.006 0.000 1.383 22 V CB 0.010 31.838 31.823 0.008 0.000 1.433 22 V HN 0.432 nan 8.190 nan 0.000 0.499 23 T N -2.811 111.743 114.554 0.001 0.000 3.567 23 T HA 0.142 4.483 4.350 -0.015 0.000 0.314 23 T C -0.200 174.498 174.700 -0.003 0.000 0.942 23 T CA -0.630 61.470 62.100 -0.001 0.000 0.997 23 T CB -0.386 68.481 68.868 -0.001 0.000 1.205 23 T HN 0.401 nan 8.240 nan 0.000 0.518 24 D N 2.119 122.517 120.400 -0.003 0.000 2.472 24 D HA 0.441 5.072 4.640 -0.015 0.000 0.248 24 D C 1.585 177.882 176.300 -0.005 0.000 1.174 24 D CA 1.828 55.826 54.000 -0.004 0.000 0.883 24 D CB 0.112 40.909 40.800 -0.004 0.000 1.149 24 D HN 0.544 nan 8.370 nan 0.000 0.488 25 G N 1.652 110.449 108.800 -0.005 0.000 2.179 25 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.260 25 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.260 25 G C 0.542 175.437 174.900 -0.008 0.000 0.977 25 G CA 0.007 45.103 45.100 -0.006 0.000 0.641 25 G HN 0.889 nan 8.290 nan 0.000 0.533 26 A N 0.163 122.979 122.820 -0.008 0.000 2.488 26 A HA 0.630 4.941 4.320 -0.015 0.000 0.249 26 A C 1.576 179.153 177.584 -0.011 0.000 1.083 26 A CA 0.803 52.834 52.037 -0.010 0.000 0.768 26 A CB 0.747 19.741 19.000 -0.010 0.000 1.017 26 A HN 1.633 nan 8.150 nan 0.000 0.496 27 V N -0.350 119.557 119.914 -0.012 0.000 3.643 27 V HA 0.561 4.672 4.120 -0.015 0.000 0.280 27 V C 0.823 176.907 176.094 -0.016 0.000 1.351 27 V CA 0.615 62.907 62.300 -0.013 0.000 1.073 27 V CB -1.052 30.763 31.823 -0.012 0.000 0.863 27 V HN 1.121 nan 8.190 nan 0.000 0.436 28 A N 0.517 123.326 122.820 -0.018 0.000 2.311 28 A HA 0.670 4.981 4.320 -0.015 0.000 0.334 28 A C -0.716 176.855 177.584 -0.022 0.000 1.139 28 A CA -0.374 51.649 52.037 -0.023 0.000 0.830 28 A CB 1.072 20.056 19.000 -0.027 0.000 1.234 28 A HN 0.306 nan 8.150 nan 0.000 0.483 29 D N 0.563 120.948 120.400 -0.025 0.000 2.351 29 D HA 0.411 5.042 4.640 -0.015 0.000 0.251 29 D C -0.638 175.647 176.300 -0.024 0.000 1.137 29 D CA 0.341 54.326 54.000 -0.024 0.000 0.879 29 D CB 0.268 41.050 40.800 -0.029 0.000 1.181 29 D HN 0.324 nan 8.370 nan 0.000 0.448 30 I N 4.193 124.753 120.570 -0.018 0.000 2.389 30 I HA 0.256 4.417 4.170 -0.015 0.000 0.288 30 I C -0.236 175.875 176.117 -0.010 0.000 0.999 30 I CA -1.147 60.144 61.300 -0.015 0.000 1.129 30 I CB 1.622 39.617 38.000 -0.009 0.000 1.288 30 I HN 0.151 nan 8.210 nan 0.000 0.444 31 V N 2.999 122.906 119.914 -0.013 0.000 2.604 31 V HA 0.939 5.050 4.120 -0.015 0.000 0.305 31 V C -0.170 175.922 176.094 -0.004 0.000 1.043 31 V CA -0.535 61.759 62.300 -0.010 0.000 0.888 31 V CB 1.623 33.434 31.823 -0.020 0.000 0.995 31 V HN 0.760 nan 8.190 nan 0.000 0.429 32 A N 3.750 126.573 122.820 0.005 0.000 2.304 32 A HA 0.728 5.039 4.320 -0.015 0.000 0.323 32 A C -0.157 177.423 177.584 -0.006 0.000 1.195 32 A CA -0.803 51.240 52.037 0.010 0.000 0.826 32 A CB 1.114 20.134 19.000 0.033 0.000 1.184 32 A HN 1.020 nan 8.150 nan 0.000 0.496 33 K N 2.950 123.344 120.400 -0.009 0.000 2.253 33 K HA 0.495 4.806 4.320 -0.015 0.000 0.277 33 K C -1.112 175.456 176.600 -0.052 0.000 1.053 33 K CA -0.249 56.023 56.287 -0.025 0.000 0.892 33 K CB 0.332 32.831 32.500 -0.002 0.000 1.102 33 K HN 0.685 nan 8.250 nan 0.000 0.469 34 L N 5.567 126.721 121.223 -0.115 0.000 2.397 34 L HA 0.170 4.501 4.340 -0.015 0.000 0.263 34 L C 0.800 177.519 176.870 -0.252 0.000 1.136 34 L CA -0.453 54.200 54.840 -0.312 0.000 1.019 34 L CB 0.669 42.469 42.059 -0.431 0.000 1.352 34 L HN 0.683 nan 8.230 nan 0.000 0.420 35 E N 1.779 121.916 120.200 -0.105 0.000 2.478 35 E HA -0.152 4.189 4.350 -0.015 0.000 0.198 35 E C 1.730 178.379 176.600 0.080 0.000 1.046 35 E CA 0.736 57.148 56.400 0.019 0.000 0.870 35 E CB 0.035 29.780 29.700 0.075 0.000 0.818 35 E HN 0.709 nan 8.360 nan 0.000 0.527 36 F N -1.401 118.628 119.950 0.131 0.000 2.546 36 F HA -0.008 4.514 4.527 -0.009 0.000 0.298 36 F C 1.641 177.375 175.800 -0.110 0.000 1.120 36 F CA 0.222 58.241 58.000 0.033 0.000 1.456 36 F CB -1.005 38.050 39.000 0.092 0.000 1.088 36 F HN -0.170 nan 8.300 nan 0.000 0.572 37 F N 1.221 121.152 119.950 -0.032 0.000 2.604 37 F HA 0.052 4.574 4.527 -0.009 0.000 0.298 37 F C 0.920 176.727 175.800 0.012 0.000 1.131 37 F CA 0.063 58.066 58.000 0.006 0.000 1.457 37 F CB -1.067 37.879 39.000 -0.091 0.000 1.095 37 F HN -0.045 nan 8.300 nan 0.000 0.574 38 N N 1.449 120.244 118.700 0.158 0.000 2.416 38 N HA -0.039 4.692 4.740 -0.015 0.000 0.246 38 N C -1.537 174.020 175.510 0.078 0.000 1.260 38 N CA -0.701 52.410 53.050 0.102 0.000 0.897 38 N CB 0.186 38.723 38.487 0.082 0.000 1.110 38 N HN -0.172 nan 8.380 nan 0.000 0.439 39 P HA -0.149 nan 4.420 nan 0.000 0.218 39 P C -0.048 177.287 177.300 0.060 0.000 1.148 39 P CA 1.358 64.489 63.100 0.052 0.000 0.822 39 P CB 0.135 31.860 31.700 0.041 0.000 0.784 40 A N -1.387 121.469 122.820 0.060 0.000 2.545 40 A HA 0.272 4.583 4.320 -0.015 0.000 0.277 40 A C 0.321 177.961 177.584 0.093 0.000 1.301 40 A CA -0.205 51.886 52.037 0.089 0.000 0.935 40 A CB -0.850 18.185 19.000 0.060 0.000 1.093 40 A HN -0.012 nan 8.150 nan 0.000 0.519 41 N N -0.387 118.361 118.700 0.080 0.000 2.850 41 N HA -0.152 4.579 4.740 -0.015 0.000 0.249 41 N C 0.006 175.631 175.510 0.193 0.000 1.060 41 N CA 1.461 54.579 53.050 0.113 0.000 0.825 41 N CB -1.696 36.847 38.487 0.093 0.000 1.132 41 N HN 1.024 nan 8.380 nan 0.000 0.564 42 S N -2.810 112.979 115.700 0.150 0.000 2.607 42 S HA 0.669 5.129 4.470 -0.015 0.000 0.273 42 S C 0.116 174.786 174.600 0.117 0.000 1.148 42 S CA -0.273 58.020 58.200 0.156 0.000 0.833 42 S CB 2.385 65.674 63.200 0.148 0.000 1.130 42 S HN 0.177 nan 8.310 nan 0.000 0.470 46 R N 1.119 121.601 120.500 -0.030 0.000 2.083 46 R HA -0.015 4.315 4.340 -0.015 0.000 0.237 46 R C 2.477 178.714 176.300 -0.106 0.000 1.137 46 R CA 1.905 57.951 56.100 -0.090 0.000 0.951 46 R CB -0.408 29.791 30.300 -0.169 0.000 0.851 46 R HN 0.391 nan 8.270 nan 0.000 0.434 47 I N -2.594 117.927 120.570 -0.081 0.000 2.716 47 I HA 0.129 4.290 4.170 -0.015 0.000 0.259 47 I C 2.100 178.207 176.117 -0.017 0.000 1.172 47 I CA 1.351 62.618 61.300 -0.056 0.000 1.478 47 I CB -0.523 37.461 38.000 -0.026 0.000 1.104 47 I HN 0.018 nan 8.210 nan 0.000 0.439 48 G N 1.379 110.171 108.800 -0.012 0.000 2.459 48 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.217 48 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.217 48 G C 1.697 176.604 174.900 0.011 0.000 1.183 48 G CA 1.196 46.298 45.100 0.003 0.000 0.776 48 G HN 0.317 nan 8.290 nan 0.000 0.552 49 V N 1.111 121.019 119.914 -0.011 0.000 2.427 49 V HA 0.087 4.198 4.120 -0.015 0.000 0.248 49 V C 3.129 179.224 176.094 0.001 0.000 1.051 49 V CA 2.312 64.608 62.300 -0.008 0.000 1.048 49 V CB -0.483 31.325 31.823 -0.025 0.000 0.666 49 V HN 0.436 nan 8.190 nan 0.000 0.456 50 A N -0.466 122.345 122.820 -0.015 0.000 1.898 50 A HA -0.186 4.125 4.320 -0.015 0.000 0.216 50 A C 2.211 179.808 177.584 0.021 0.000 1.181 50 A CA 2.197 54.226 52.037 -0.014 0.000 0.620 50 A CB -0.488 18.483 19.000 -0.047 0.000 0.819 50 A HN 0.556 nan 8.150 nan 0.000 0.442 51 M N -0.646 118.980 119.600 0.043 0.000 2.117 51 M HA -0.076 4.395 4.480 -0.015 0.000 0.262 51 M C 2.065 178.442 176.300 0.129 0.000 1.065 51 M CA 1.280 56.639 55.300 0.098 0.000 1.114 51 M CB -0.468 32.200 32.600 0.113 0.000 1.361 51 M HN 0.362 nan 8.290 nan 0.000 0.408 52 L N -0.514 120.777 121.223 0.113 0.000 2.109 52 L HA -0.195 4.136 4.340 -0.015 0.000 0.207 52 L C 2.593 179.493 176.870 0.050 0.000 1.086 52 L CA 0.980 55.884 54.840 0.106 0.000 0.760 52 L CB -0.631 41.533 42.059 0.174 0.000 0.910 52 L HN 0.288 nan 8.230 nan 0.000 0.437 53 Q N 0.599 120.422 119.800 0.039 0.000 2.061 53 Q HA -0.195 4.136 4.340 -0.015 0.000 0.204 53 Q C 2.216 178.217 176.000 0.001 0.000 0.984 53 Q CA 2.219 58.032 55.803 0.016 0.000 0.846 53 Q CB -0.241 28.500 28.738 0.005 0.000 0.902 53 Q HN 0.427 nan 8.270 nan 0.000 0.421 54 A N 0.141 122.968 122.820 0.011 0.000 1.933 54 A HA -0.035 4.276 4.320 -0.015 0.000 0.218 54 A C 2.274 179.848 177.584 -0.017 0.000 1.175 54 A CA 1.812 53.855 52.037 0.010 0.000 0.628 54 A CB -1.138 17.884 19.000 0.037 0.000 0.814 54 A HN 0.532 nan 8.150 nan 0.000 0.444 55 A N -0.123 122.662 122.820 -0.059 0.000 1.877 55 A HA -0.162 4.149 4.320 -0.015 0.000 0.216 55 A C 1.897 179.361 177.584 -0.199 0.000 1.186 55 A CA 1.691 53.592 52.037 -0.227 0.000 0.620 55 A CB -0.572 18.058 19.000 -0.616 0.000 0.822 55 A HN 0.609 nan 8.150 nan 0.000 0.443 56 E N -0.347 119.776 120.200 -0.128 0.000 2.058 56 E HA -0.257 4.084 4.350 -0.015 0.000 0.194 56 E C 2.226 178.794 176.600 -0.054 0.000 0.997 56 E CA 1.651 58.007 56.400 -0.074 0.000 0.801 56 E CB -0.218 29.481 29.700 -0.003 0.000 0.746 56 E HN 0.726 nan 8.360 nan 0.000 0.450 57 Q N -0.573 119.205 119.800 -0.038 0.000 2.364 57 Q HA -0.024 4.307 4.340 -0.015 0.000 0.207 57 Q C 1.461 177.445 176.000 -0.027 0.000 0.970 57 Q CA 0.983 56.771 55.803 -0.025 0.000 0.888 57 Q CB 0.202 28.931 28.738 -0.014 0.000 0.951 57 Q HN 0.195 nan 8.270 nan 0.000 0.469 58 A N -0.437 122.359 122.820 -0.040 0.000 2.387 58 A HA 0.408 4.719 4.320 -0.015 0.000 0.234 58 A C 1.229 178.786 177.584 -0.046 0.000 1.253 58 A CA 0.428 52.446 52.037 -0.032 0.000 0.894 58 A CB -0.001 18.989 19.000 -0.018 0.000 0.963 58 A HN 0.342 nan 8.150 nan 0.000 0.508 59 G N -0.447 108.314 108.800 -0.064 0.000 2.198 59 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.260 59 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.260 59 G C 0.622 175.466 174.900 -0.093 0.000 1.025 59 G CA 0.612 45.672 45.100 -0.067 0.000 0.769 59 G HN 0.501 nan 8.290 nan 0.000 0.507 60 L N -0.558 120.572 121.223 -0.155 0.000 2.477 60 L HA 0.285 4.616 4.340 -0.015 0.000 0.220 60 L C 1.015 177.712 176.870 -0.288 0.000 1.106 60 L CA -0.029 54.691 54.840 -0.201 0.000 0.851 60 L CB -0.047 41.854 42.059 -0.263 0.000 0.994 60 L HN 0.175 nan 8.230 nan 0.000 0.462 61 I N 1.552 121.937 120.570 -0.308 0.000 2.352 61 I HA 0.202 4.363 4.170 -0.015 0.000 0.290 61 I C 0.189 176.191 176.117 -0.192 0.000 1.036 61 I CA 0.042 61.148 61.300 -0.322 0.000 1.336 61 I CB 0.825 38.600 38.000 -0.375 0.000 1.407 61 I HN 0.006 nan 8.210 nan 0.000 0.497 62 K N 7.660 127.962 120.400 -0.164 0.000 2.258 62 K HA 0.481 4.791 4.320 -0.015 0.000 0.236 62 K C -1.725 174.819 176.600 -0.094 0.000 1.008 62 K CA -1.917 54.309 56.287 -0.101 0.000 0.869 62 K CB 0.548 33.004 32.500 -0.073 0.000 1.171 62 K HN 0.062 nan 8.250 nan 0.000 0.447 63 P HA -0.159 nan 4.420 nan 0.000 0.221 63 P C 0.200 177.474 177.300 -0.043 0.000 1.145 63 P CA 1.400 64.477 63.100 -0.038 0.000 0.795 63 P CB 0.206 31.892 31.700 -0.024 0.000 0.775 64 D N -3.522 116.844 120.400 -0.058 0.000 2.440 64 D HA 0.026 4.657 4.640 -0.015 0.000 0.216 64 D C -0.089 176.159 176.300 -0.087 0.000 1.150 64 D CA 0.012 53.975 54.000 -0.062 0.000 0.832 64 D CB -0.997 39.767 40.800 -0.060 0.000 0.992 64 D HN -0.071 nan 8.370 nan 0.000 0.502 65 T N 1.432 115.924 114.554 -0.104 0.000 2.928 65 T HA 0.245 4.586 4.350 -0.015 0.000 0.305 65 T C 0.514 175.159 174.700 -0.093 0.000 1.035 65 T CA 0.212 62.246 62.100 -0.111 0.000 1.145 65 T CB 0.776 69.541 68.868 -0.172 0.000 0.963 65 T HN 0.112 nan 8.240 nan 0.000 0.545 66 I N 4.116 124.664 120.570 -0.037 0.000 2.436 66 I HA 0.328 4.489 4.170 -0.015 0.000 0.289 66 I C -0.164 176.068 176.117 0.192 0.000 1.010 66 I CA -1.070 60.261 61.300 0.053 0.000 1.098 66 I CB 1.569 39.574 38.000 0.008 0.000 1.266 66 I HN 0.351 nan 8.210 nan 0.000 0.434 67 I N 6.540 127.216 120.570 0.176 0.000 2.496 67 I HA 0.240 4.401 4.170 -0.015 0.000 0.285 67 I C -0.274 175.958 176.117 0.192 0.000 1.080 67 I CA -0.258 61.171 61.300 0.214 0.000 1.404 67 I CB 0.960 39.081 38.000 0.201 0.000 1.403 67 I HN 0.355 nan 8.210 nan 0.000 0.539 68 L N 6.656 127.956 121.223 0.127 0.000 2.438 68 L HA 0.616 4.947 4.340 -0.015 0.000 0.270 68 L C -0.908 175.934 176.870 -0.047 0.000 0.972 68 L CA -0.182 54.658 54.840 -0.000 0.000 0.831 68 L CB 1.861 43.824 42.059 -0.160 0.000 1.273 68 L HN 0.657 nan 8.230 nan 0.000 0.405 69 E N 5.869 126.047 120.200 -0.037 0.000 2.335 69 E HA 0.613 4.954 4.350 -0.015 0.000 0.280 69 E C -2.926 173.663 176.600 -0.018 0.000 0.918 69 E CA -1.808 54.575 56.400 -0.029 0.000 0.765 69 E CB 2.755 32.455 29.700 0.001 0.000 1.218 69 E HN 0.357 nan 8.360 nan 0.000 0.425 70 P HA 0.250 nan 4.420 nan 0.000 0.287 70 P C -0.958 176.370 177.300 0.046 0.000 1.281 70 P CA -0.333 62.773 63.100 0.009 0.000 0.781 70 P CB 1.362 33.066 31.700 0.006 0.000 0.903 71 T N 0.366 114.946 114.554 0.043 0.000 3.193 71 T HA 0.365 4.706 4.350 -0.015 0.000 0.332 71 T C 0.309 175.037 174.700 0.048 0.000 1.208 71 T CA -0.340 61.795 62.100 0.058 0.000 1.080 71 T CB 0.477 69.373 68.868 0.046 0.000 1.180 71 T HN 0.267 nan 8.240 nan 0.000 0.469 72 S N 2.196 117.930 115.700 0.058 0.000 2.629 72 S HA 0.571 5.032 4.470 -0.015 0.000 0.236 72 S C 0.897 175.519 174.600 0.036 0.000 1.010 72 S CA 0.175 58.399 58.200 0.040 0.000 0.981 72 S CB 0.593 63.816 63.200 0.038 0.000 0.919 72 S HN 1.046 nan 8.310 nan 0.000 0.514 73 G N 1.471 110.300 108.800 0.047 0.000 3.183 73 G HA2 0.369 4.319 3.960 -0.015 0.000 0.247 73 G HA3 0.369 4.319 3.960 -0.015 0.000 0.247 73 G C 0.012 174.938 174.900 0.042 0.000 1.211 73 G CA -0.541 44.586 45.100 0.045 0.000 0.835 73 G HN 0.108 nan 8.290 nan 0.000 0.604 74 N N -0.001 118.732 118.700 0.054 0.000 2.364 74 N HA -0.076 4.655 4.740 -0.015 0.000 0.183 74 N C 2.167 177.698 175.510 0.036 0.000 1.022 74 N CA 1.446 54.528 53.050 0.055 0.000 0.883 74 N CB -0.193 38.343 38.487 0.080 0.000 0.965 74 N HN 0.382 nan 8.380 nan 0.000 0.438 75 T N -0.265 114.305 114.554 0.026 0.000 2.867 75 T HA -0.054 4.287 4.350 -0.015 0.000 0.268 75 T C 1.908 176.616 174.700 0.014 0.000 1.057 75 T CA 1.254 63.361 62.100 0.011 0.000 1.136 75 T CB -0.477 68.388 68.868 -0.005 0.000 0.874 75 T HN 0.359 nan 8.240 nan 0.000 0.466 76 G N 1.468 110.282 108.800 0.024 0.000 2.418 76 G HA2 -0.143 3.807 3.960 -0.015 0.000 0.217 76 G HA3 -0.143 3.807 3.960 -0.015 0.000 0.217 76 G C 1.496 176.407 174.900 0.018 0.000 1.158 76 G CA 0.528 45.644 45.100 0.026 0.000 0.771 76 G HN 0.494 nan 8.290 nan 0.000 0.545 77 I N 1.390 121.974 120.570 0.023 0.000 2.179 77 I HA -0.165 3.996 4.170 -0.015 0.000 0.242 77 I C 3.320 179.384 176.117 -0.088 0.000 1.088 77 I CA 1.032 62.342 61.300 0.016 0.000 1.357 77 I CB -0.319 37.718 38.000 0.062 0.000 1.051 77 I HN 0.236 nan 8.210 nan 0.000 0.409 78 A N 1.072 123.860 122.820 -0.053 0.000 1.883 78 A HA -0.176 4.135 4.320 -0.015 0.000 0.217 78 A C 2.323 179.849 177.584 -0.097 0.000 1.186 78 A CA 1.568 53.559 52.037 -0.077 0.000 0.624 78 A CB -0.958 18.026 19.000 -0.027 0.000 0.822 78 A HN 0.383 nan 8.150 nan 0.000 0.444 79 L N -0.881 120.314 121.223 -0.047 0.000 2.046 79 L HA -0.192 4.139 4.340 -0.015 0.000 0.208 79 L C 3.117 179.957 176.870 -0.050 0.000 1.077 79 L CA 1.011 55.841 54.840 -0.017 0.000 0.747 79 L CB -0.559 41.518 42.059 0.029 0.000 0.896 79 L HN 0.453 nan 8.230 nan 0.000 0.432 80 A N -0.177 122.592 122.820 -0.084 0.000 1.877 80 A HA -0.291 4.020 4.320 -0.015 0.000 0.216 80 A C 2.352 179.758 177.584 -0.297 0.000 1.186 80 A CA 2.111 54.091 52.037 -0.094 0.000 0.620 80 A CB -0.570 18.428 19.000 -0.003 0.000 0.822 80 A HN 0.447 nan 8.150 nan 0.000 0.443 81 M N -0.280 118.916 119.600 -0.672 0.000 2.086 81 M HA -0.127 4.343 4.480 -0.015 0.000 0.261 81 M C 1.922 178.037 176.300 -0.308 0.000 1.067 81 M CA 2.130 56.931 55.300 -0.831 0.000 1.116 81 M CB -0.236 31.854 32.600 -0.849 0.000 1.348 81 M HN 0.195 nan 8.290 nan 0.000 0.407 82 V N 0.101 119.894 119.914 -0.201 0.000 2.343 82 V HA -0.309 3.802 4.120 -0.015 0.000 0.247 82 V C 2.457 178.486 176.094 -0.109 0.000 1.051 82 V CA 1.816 64.045 62.300 -0.118 0.000 1.036 82 V CB -0.939 30.845 31.823 -0.066 0.000 0.654 82 V HN 0.693 nan 8.190 nan 0.000 0.451 83 C N 0.157 119.424 119.300 -0.054 0.000 2.425 83 C HA -0.063 4.388 4.460 -0.015 0.000 0.277 83 C C 3.088 178.048 174.990 -0.049 0.000 1.280 83 C CA 0.682 59.696 59.018 -0.006 0.000 1.744 83 C CB -1.317 26.491 27.740 0.113 0.000 1.989 83 C HN 0.635 nan 8.230 nan 0.000 0.491 84 A N 0.648 123.453 122.820 -0.026 0.000 1.883 84 A HA -0.003 4.308 4.320 -0.015 0.000 0.217 84 A C 2.376 179.939 177.584 -0.035 0.000 1.186 84 A CA 2.220 54.266 52.037 0.015 0.000 0.624 84 A CB -0.951 18.115 19.000 0.110 0.000 0.822 84 A HN 0.578 nan 8.150 nan 0.000 0.444 85 A N -0.802 121.975 122.820 -0.071 0.000 1.902 85 A HA -0.131 4.180 4.320 -0.015 0.000 0.217 85 A C 2.186 179.673 177.584 -0.161 0.000 1.181 85 A CA 1.397 53.381 52.037 -0.088 0.000 0.623 85 A CB -0.398 18.552 19.000 -0.083 0.000 0.818 85 A HN 0.382 nan 8.150 nan 0.000 0.443 86 R N -1.333 118.994 120.500 -0.288 0.000 2.189 86 R HA 0.025 4.356 4.340 -0.015 0.000 0.218 86 R C 1.374 177.387 176.300 -0.478 0.000 1.074 86 R CA 0.852 56.624 56.100 -0.546 0.000 0.991 86 R CB -0.771 28.838 30.300 -1.152 0.000 0.883 86 R HN 0.915 nan 8.270 nan 0.000 0.457 87 G N 0.618 109.268 108.800 -0.250 0.000 2.149 87 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.235 87 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.235 87 G C -0.527 174.417 174.900 0.073 0.000 1.018 87 G CA -0.040 45.016 45.100 -0.074 0.000 0.728 87 G HN 0.166 nan 8.290 nan 0.000 0.508 88 Y N -0.285 120.026 120.300 0.018 0.000 2.352 88 Y HA 0.615 5.156 4.550 -0.016 0.000 0.326 88 Y C 1.033 176.955 175.900 0.037 0.000 1.166 88 Y CA -2.136 55.978 58.100 0.024 0.000 1.182 88 Y CB 0.796 39.272 38.460 0.026 0.000 1.216 88 Y HN 0.267 nan 8.280 nan 0.000 0.474 89 R N 1.544 122.168 120.500 0.205 0.000 2.491 89 R HA 0.405 4.736 4.340 -0.015 0.000 0.283 89 R C -1.161 175.232 176.300 0.155 0.000 1.072 89 R CA 0.028 56.213 56.100 0.141 0.000 1.048 89 R CB 0.168 30.526 30.300 0.096 0.000 0.983 89 R HN 0.786 nan 8.270 nan 0.000 0.450 90 C N 5.478 124.862 119.300 0.139 0.000 2.397 90 C HA 0.556 5.007 4.460 -0.015 0.000 0.325 90 C C -1.054 174.006 174.990 0.116 0.000 1.201 90 C CA -0.489 58.609 59.018 0.134 0.000 1.377 90 C CB 0.728 28.539 27.740 0.118 0.000 2.038 90 C HN 0.593 nan 8.230 nan 0.000 0.457 91 V N 7.518 127.504 119.914 0.120 0.000 2.448 91 V HA 0.566 4.677 4.120 -0.015 0.000 0.295 91 V C -0.369 175.749 176.094 0.039 0.000 1.025 91 V CA -0.365 61.989 62.300 0.089 0.000 0.859 91 V CB 1.627 33.527 31.823 0.129 0.000 0.988 91 V HN 0.772 nan 8.190 nan 0.000 0.431 92 L N 4.453 125.693 121.223 0.028 0.000 2.385 92 L HA 0.660 4.991 4.340 -0.015 0.000 0.273 92 L C 0.230 177.099 176.870 -0.002 0.000 0.990 92 L CA -0.480 54.368 54.840 0.012 0.000 0.821 92 L CB 2.489 44.566 42.059 0.030 0.000 1.279 92 L HN 0.762 nan 8.230 nan 0.000 0.412 93 T N 1.393 115.936 114.554 -0.019 0.000 2.875 93 T HA 0.839 5.180 4.350 -0.015 0.000 0.284 93 T C -0.347 174.351 174.700 -0.003 0.000 0.995 93 T CA -0.692 61.396 62.100 -0.020 0.000 1.060 93 T CB 1.661 70.504 68.868 -0.043 0.000 0.967 93 T HN 0.676 nan 8.240 nan 0.000 0.476 94 M N 0.087 119.686 119.600 -0.001 0.000 2.643 94 M HA 0.541 5.012 4.480 -0.015 0.000 0.276 94 M C -3.375 172.927 176.300 0.002 0.000 1.200 94 M CA -2.235 53.068 55.300 0.006 0.000 0.863 94 M CB 1.371 33.977 32.600 0.011 0.000 1.711 94 M HN 0.232 nan 8.290 nan 0.000 0.492 95 P HA 0.075 nan 4.420 nan 0.000 0.269 95 P C 0.031 177.331 177.300 0.000 0.000 1.209 95 P CA 0.146 63.246 63.100 0.000 0.000 0.776 95 P CB 0.273 31.973 31.700 0.000 0.000 0.876 96 E N 0.654 120.854 120.200 -0.001 0.000 2.463 96 E HA -0.148 4.193 4.350 -0.015 0.000 0.201 96 E C 0.666 177.266 176.600 -0.001 0.000 1.045 96 E CA 1.233 57.632 56.400 -0.000 0.000 0.872 96 E CB -0.840 28.860 29.700 -0.000 0.000 0.797 96 E HN 0.469 nan 8.360 nan 0.000 0.538 97 T N -1.189 113.363 114.554 -0.002 0.000 3.035 97 T HA 0.024 4.365 4.350 -0.015 0.000 0.268 97 T C 1.083 175.779 174.700 -0.005 0.000 1.109 97 T CA -0.052 62.046 62.100 -0.004 0.000 1.119 97 T CB -0.143 68.722 68.868 -0.005 0.000 0.900 97 T HN 0.000 nan 8.240 nan 0.000 0.503 98 M N 3.792 123.390 119.600 -0.004 0.000 2.248 98 M HA 0.150 4.621 4.480 -0.015 0.000 0.343 98 M C 0.984 177.279 176.300 -0.008 0.000 1.243 98 M CA -0.043 55.253 55.300 -0.006 0.000 1.025 98 M CB 0.018 32.617 32.600 -0.002 0.000 1.759 98 M HN 0.524 nan 8.290 nan 0.000 0.452 99 S N 3.354 119.045 115.700 -0.015 0.000 2.573 99 S HA 0.145 4.606 4.470 -0.015 0.000 0.277 99 S C 1.301 175.893 174.600 -0.012 0.000 1.346 99 S CA -0.624 57.566 58.200 -0.016 0.000 1.034 99 S CB 0.613 63.797 63.200 -0.026 0.000 0.879 99 S HN 0.680 nan 8.310 nan 0.000 0.528 100 L N 0.917 122.134 121.223 -0.010 0.000 2.083 100 L HA -0.118 4.213 4.340 -0.015 0.000 0.209 100 L C 2.690 179.555 176.870 -0.010 0.000 1.083 100 L CA 1.550 56.385 54.840 -0.008 0.000 0.752 100 L CB -0.761 41.294 42.059 -0.007 0.000 0.899 100 L HN 0.703 nan 8.230 nan 0.000 0.433 101 E N -0.120 120.071 120.200 -0.015 0.000 2.058 101 E HA -0.253 4.088 4.350 -0.015 0.000 0.194 101 E C 2.169 178.760 176.600 -0.014 0.000 0.997 101 E CA 1.092 57.481 56.400 -0.017 0.000 0.801 101 E CB -0.160 29.524 29.700 -0.025 0.000 0.746 101 E HN 0.160 nan 8.360 nan 0.000 0.450 102 R N 1.041 121.531 120.500 -0.016 0.000 2.092 102 R HA -0.000 4.331 4.340 -0.015 0.000 0.231 102 R C 1.910 178.216 176.300 0.010 0.000 1.119 102 R CA 1.549 57.644 56.100 -0.007 0.000 0.970 102 R CB -0.144 30.147 30.300 -0.016 0.000 0.864 102 R HN 0.072 nan 8.270 nan 0.000 0.440 103 R N -0.592 119.911 120.500 0.006 0.000 2.075 103 R HA -0.018 4.313 4.340 -0.015 0.000 0.232 103 R C 2.417 178.726 176.300 0.015 0.000 1.126 103 R CA 1.914 58.023 56.100 0.014 0.000 0.963 103 R CB -0.336 29.970 30.300 0.009 0.000 0.858 103 R HN 0.264 nan 8.270 nan 0.000 0.435 104 M N 0.281 119.883 119.600 0.004 0.000 2.117 104 M HA -0.162 4.309 4.480 -0.015 0.000 0.262 104 M C 2.243 178.537 176.300 -0.010 0.000 1.065 104 M CA 1.286 56.583 55.300 -0.005 0.000 1.114 104 M CB -0.376 32.216 32.600 -0.014 0.000 1.361 104 M HN 0.139 nan 8.290 nan 0.000 0.408 105 L N 0.999 122.222 121.223 -0.001 0.000 1.989 105 L HA -0.188 4.142 4.340 -0.015 0.000 0.211 105 L C 2.093 179.004 176.870 0.068 0.000 1.071 105 L CA 1.937 56.781 54.840 0.007 0.000 0.749 105 L CB -0.738 41.345 42.059 0.039 0.000 0.890 105 L HN 0.243 nan 8.230 nan 0.000 0.431 106 L N -0.938 120.344 121.223 0.099 0.000 2.046 106 L HA -0.186 4.145 4.340 -0.015 0.000 0.208 106 L C 2.745 179.693 176.870 0.129 0.000 1.077 106 L CA 1.372 56.301 54.840 0.149 0.000 0.747 106 L CB -0.530 41.586 42.059 0.096 0.000 0.896 106 L HN 0.227 nan 8.230 nan 0.000 0.432 107 R N -0.080 120.460 120.500 0.067 0.000 2.148 107 R HA -0.082 4.249 4.340 -0.015 0.000 0.227 107 R C 2.410 178.725 176.300 0.025 0.000 1.103 107 R CA 1.033 57.161 56.100 0.048 0.000 0.983 107 R CB -0.391 29.925 30.300 0.026 0.000 0.874 107 R HN 0.347 nan 8.270 nan 0.000 0.451 108 A N 0.135 122.940 122.820 -0.025 0.000 1.972 108 A HA -0.158 4.153 4.320 -0.015 0.000 0.219 108 A C 1.226 178.732 177.584 -0.131 0.000 1.169 108 A CA 1.104 53.070 52.037 -0.119 0.000 0.635 108 A CB -0.393 18.469 19.000 -0.229 0.000 0.810 108 A HN 0.306 nan 8.150 nan 0.000 0.446 109 Y N -0.699 119.609 120.300 0.014 0.000 2.490 109 Y HA 0.323 4.864 4.550 -0.014 0.000 0.281 109 Y C 1.852 177.764 175.900 0.021 0.000 1.174 109 Y CA 0.137 58.246 58.100 0.016 0.000 1.295 109 Y CB -0.195 38.276 38.460 0.018 0.000 1.062 109 Y HN 0.453 nan 8.280 nan 0.000 0.522 110 G N -0.393 108.492 108.800 0.143 0.000 2.157 110 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.248 110 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.248 110 G C 0.433 175.395 174.900 0.102 0.000 0.979 110 G CA -0.050 45.111 45.100 0.101 0.000 0.650 110 G HN 0.620 nan 8.290 nan 0.000 0.529 111 A N -0.272 122.619 122.820 0.118 0.000 2.386 111 A HA 0.655 4.966 4.320 -0.015 0.000 0.248 111 A C 0.343 177.975 177.584 0.079 0.000 1.082 111 A CA 0.211 52.308 52.037 0.100 0.000 0.789 111 A CB 0.407 19.467 19.000 0.101 0.000 1.025 111 A HN 0.490 nan 8.150 nan 0.000 0.490 112 E N 0.652 120.896 120.200 0.075 0.000 2.166 112 E HA 0.510 4.851 4.350 -0.015 0.000 0.275 112 E C -1.191 175.441 176.600 0.054 0.000 0.941 112 E CA -0.286 56.152 56.400 0.063 0.000 0.784 112 E CB 1.575 31.316 29.700 0.070 0.000 1.115 112 E HN 0.541 nan 8.360 nan 0.000 0.399 113 L N 4.094 125.342 121.223 0.042 0.000 2.317 113 L HA 0.539 4.869 4.340 -0.015 0.000 0.281 113 L C -0.309 176.574 176.870 0.023 0.000 1.024 113 L CA -0.762 54.096 54.840 0.031 0.000 0.810 113 L CB 1.058 43.134 42.059 0.027 0.000 1.240 113 L HN 0.446 nan 8.230 nan 0.000 0.427 114 I N 4.446 125.024 120.570 0.013 0.000 2.382 114 I HA 0.319 4.480 4.170 -0.015 0.000 0.285 114 I C -0.410 175.707 176.117 -0.000 0.000 1.007 114 I CA -0.378 60.925 61.300 0.005 0.000 1.142 114 I CB 1.532 39.528 38.000 -0.007 0.000 1.289 114 I HN 0.381 nan 8.210 nan 0.000 0.453 115 L N 6.486 127.710 121.223 0.003 0.000 2.276 115 L HA 0.439 4.770 4.340 -0.015 0.000 0.286 115 L C 0.610 177.479 176.870 -0.002 0.000 1.061 115 L CA -0.374 54.467 54.840 0.001 0.000 0.807 115 L CB 1.239 43.300 42.059 0.004 0.000 1.177 115 L HN 0.596 nan 8.230 nan 0.000 0.429 116 T N 0.472 115.024 114.554 -0.004 0.000 2.952 116 T HA 0.524 4.865 4.350 -0.015 0.000 0.286 116 T C -2.669 172.028 174.700 -0.005 0.000 1.024 116 T CA -2.544 59.552 62.100 -0.007 0.000 1.029 116 T CB 1.570 70.432 68.868 -0.011 0.000 1.094 116 T HN 0.197 nan 8.240 nan 0.000 0.515 117 P HA 0.130 nan 4.420 nan 0.000 0.261 117 P C 1.270 178.567 177.300 -0.004 0.000 1.183 117 P CA 0.196 63.294 63.100 -0.005 0.000 0.761 117 P CB 0.090 31.787 31.700 -0.005 0.000 0.785 118 G N 3.853 112.651 108.800 -0.003 0.000 2.469 118 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.219 118 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.219 118 G C 1.515 176.413 174.900 -0.004 0.000 1.150 118 G CA 0.862 45.960 45.100 -0.003 0.000 0.763 118 G HN 0.546 nan 8.290 nan 0.000 0.561 119 A N 0.785 123.602 122.820 -0.004 0.000 1.972 119 A HA -0.042 4.269 4.320 -0.015 0.000 0.219 119 A C 1.968 179.549 177.584 -0.005 0.000 1.169 119 A CA 2.032 54.066 52.037 -0.004 0.000 0.635 119 A CB -0.250 18.747 19.000 -0.004 0.000 0.810 119 A HN 0.299 nan 8.150 nan 0.000 0.446 120 D N -0.953 119.444 120.400 -0.006 0.000 2.347 120 D HA 0.275 4.906 4.640 -0.015 0.000 0.213 120 D C 1.538 177.834 176.300 -0.006 0.000 0.985 120 D CA 1.053 55.049 54.000 -0.007 0.000 0.879 120 D CB -0.177 40.617 40.800 -0.010 0.000 0.919 120 D HN 0.539 nan 8.370 nan 0.000 0.526 121 G N 1.554 110.351 108.800 -0.004 0.000 2.582 121 G HA2 -0.366 3.585 3.960 -0.015 0.000 0.288 121 G HA3 -0.366 3.585 3.960 -0.015 0.000 0.288 121 G C 0.974 175.874 174.900 -0.000 0.000 1.247 121 G CA 0.423 45.522 45.100 -0.002 0.000 0.972 121 G HN 0.088 nan 8.290 nan 0.000 0.557 122 M N 1.647 121.250 119.600 0.005 0.000 2.319 122 M HA -0.017 4.454 4.480 -0.015 0.000 0.265 122 M C 2.999 179.298 176.300 -0.001 0.000 1.068 122 M CA 2.250 57.557 55.300 0.012 0.000 1.118 122 M CB -1.457 31.162 32.600 0.031 0.000 1.395 122 M HN 0.910 nan 8.290 nan 0.000 0.435 123 S N -0.159 115.536 115.700 -0.009 0.000 2.383 123 S HA -0.097 4.364 4.470 -0.015 0.000 0.229 123 S C 2.080 176.665 174.600 -0.025 0.000 1.030 123 S CA 1.454 59.639 58.200 -0.024 0.000 1.002 123 S CB -1.298 61.886 63.200 -0.026 0.000 0.829 123 S HN 0.493 nan 8.310 nan 0.000 0.467 124 G N 1.407 110.196 108.800 -0.018 0.000 2.408 124 G HA2 0.119 4.070 3.960 -0.015 0.000 0.217 124 G HA3 0.119 4.070 3.960 -0.015 0.000 0.217 124 G C 1.675 176.563 174.900 -0.021 0.000 1.150 124 G CA 0.775 45.864 45.100 -0.019 0.000 0.776 124 G HN 0.786 nan 8.290 nan 0.000 0.542 125 A N 0.786 123.597 122.820 -0.016 0.000 1.902 125 A HA 0.055 4.366 4.320 -0.015 0.000 0.217 125 A C 2.391 179.958 177.584 -0.028 0.000 1.181 125 A CA 1.281 53.308 52.037 -0.018 0.000 0.623 125 A CB -0.352 18.646 19.000 -0.004 0.000 0.818 125 A HN 0.367 nan 8.150 nan 0.000 0.443 126 I N -0.196 120.358 120.570 -0.026 0.000 2.179 126 I HA -0.268 3.893 4.170 -0.015 0.000 0.242 126 I C 2.979 179.066 176.117 -0.050 0.000 1.088 126 I CA 1.029 62.307 61.300 -0.038 0.000 1.357 126 I CB -0.355 37.619 38.000 -0.044 0.000 1.051 126 I HN 0.345 nan 8.210 nan 0.000 0.409 127 A N 0.747 123.540 122.820 -0.045 0.000 1.908 127 A HA -0.300 4.011 4.320 -0.015 0.000 0.218 127 A C 2.276 179.831 177.584 -0.048 0.000 1.181 127 A CA 2.231 54.241 52.037 -0.045 0.000 0.627 127 A CB -0.513 18.466 19.000 -0.036 0.000 0.818 127 A HN 0.268 nan 8.150 nan 0.000 0.445 128 K N 0.185 120.556 120.400 -0.048 0.000 2.026 128 K HA 0.018 4.329 4.320 -0.015 0.000 0.208 128 K C 2.003 178.549 176.600 -0.090 0.000 1.048 128 K CA 1.753 58.006 56.287 -0.056 0.000 0.929 128 K CB -0.687 31.784 32.500 -0.049 0.000 0.713 128 K HN 0.326 nan 8.250 nan 0.000 0.439 129 A N 0.520 123.279 122.820 -0.101 0.000 1.902 129 A HA -0.169 4.142 4.320 -0.015 0.000 0.217 129 A C 2.126 179.627 177.584 -0.139 0.000 1.181 129 A CA 1.851 53.797 52.037 -0.152 0.000 0.623 129 A CB -0.611 18.314 19.000 -0.125 0.000 0.818 129 A HN 0.529 nan 8.150 nan 0.000 0.443 130 E N -0.729 119.416 120.200 -0.092 0.000 2.058 130 E HA -0.243 4.098 4.350 -0.015 0.000 0.194 130 E C 2.085 178.652 176.600 -0.055 0.000 0.997 130 E CA 1.498 57.856 56.400 -0.070 0.000 0.801 130 E CB -0.086 29.580 29.700 -0.057 0.000 0.746 130 E HN 0.791 nan 8.360 nan 0.000 0.450 131 E N 0.220 120.389 120.200 -0.052 0.000 2.072 131 E HA -0.175 4.166 4.350 -0.015 0.000 0.191 131 E C 2.188 178.777 176.600 -0.018 0.000 0.985 131 E CA 0.590 56.972 56.400 -0.029 0.000 0.801 131 E CB 0.008 29.693 29.700 -0.025 0.000 0.750 131 E HN 0.209 nan 8.360 nan 0.000 0.452 132 L N 0.500 121.685 121.223 -0.063 0.000 2.012 132 L HA -0.228 4.103 4.340 -0.015 0.000 0.210 132 L C 2.653 179.553 176.870 0.050 0.000 1.073 132 L CA 1.399 56.201 54.840 -0.063 0.000 0.748 132 L CB -0.465 41.389 42.059 -0.342 0.000 0.891 132 L HN 0.236 nan 8.230 nan 0.000 0.431 133 A N -0.624 122.174 122.820 -0.036 0.000 1.930 133 A HA -0.169 4.142 4.320 -0.015 0.000 0.217 133 A C 2.327 179.967 177.584 0.093 0.000 1.175 133 A CA 1.309 53.396 52.037 0.083 0.000 0.627 133 A CB -0.277 18.714 19.000 -0.014 0.000 0.815 133 A HN 0.273 nan 8.150 nan 0.000 0.443 134 K N -0.573 119.853 120.400 0.042 0.000 2.097 134 K HA -0.103 4.208 4.320 -0.015 0.000 0.205 134 K C 1.956 178.585 176.600 0.049 0.000 1.050 134 K CA 1.773 58.080 56.287 0.034 0.000 0.938 134 K CB -0.255 32.252 32.500 0.012 0.000 0.718 134 K HN 0.716 nan 8.250 nan 0.000 0.442 135 T N -2.053 112.541 114.554 0.068 0.000 3.060 135 T HA 0.020 4.361 4.350 -0.015 0.000 0.249 135 T C 0.157 174.904 174.700 0.078 0.000 1.079 135 T CA -0.069 62.069 62.100 0.063 0.000 1.013 135 T CB 0.293 69.194 68.868 0.055 0.000 0.975 135 T HN -0.129 nan 8.240 nan 0.000 0.518 136 D N 1.515 121.991 120.400 0.126 0.000 2.476 136 D HA 0.137 4.768 4.640 -0.015 0.000 0.251 136 D C 0.827 177.156 176.300 0.047 0.000 1.291 136 D CA -0.441 53.601 54.000 0.069 0.000 0.939 136 D CB 1.872 42.717 40.800 0.074 0.000 1.221 136 D HN 0.410 nan 8.370 nan 0.000 0.567 137 Q N 2.821 122.623 119.800 0.003 0.000 2.488 137 Q HA 0.012 4.343 4.340 -0.015 0.000 0.211 137 Q C 0.866 176.853 176.000 -0.021 0.000 0.967 137 Q CA 0.545 56.357 55.803 0.015 0.000 0.926 137 Q CB 0.230 28.975 28.738 0.011 0.000 0.992 137 Q HN 0.301 nan 8.270 nan 0.000 0.506 138 R N -0.251 120.173 120.500 -0.126 0.000 2.152 138 R HA -0.063 4.268 4.340 -0.015 0.000 0.232 138 R C -0.114 176.105 176.300 -0.135 0.000 1.117 138 R CA 0.651 56.642 56.100 -0.181 0.000 0.981 138 R CB -0.146 29.969 30.300 -0.307 0.000 0.870 138 R HN 0.275 nan 8.270 nan 0.000 0.451 139 Y N 0.071 120.392 120.300 0.035 0.000 2.442 139 Y HA 0.059 4.600 4.550 -0.015 0.000 0.330 139 Y C -0.077 175.877 175.900 0.091 0.000 1.129 139 Y CA -0.533 57.595 58.100 0.046 0.000 1.365 139 Y CB 0.207 38.675 38.460 0.013 0.000 1.233 139 Y HN -0.093 nan 8.280 nan 0.000 0.529 140 F N 3.635 123.665 119.950 0.132 0.000 2.426 140 F HA 0.635 5.152 4.527 -0.016 0.000 0.348 140 F C -1.210 174.626 175.800 0.061 0.000 1.124 140 F CA -1.250 56.785 58.000 0.058 0.000 1.008 140 F CB 0.801 39.797 39.000 -0.007 0.000 1.139 140 F HN 0.134 nan 8.300 nan 0.000 0.452 141 V N 9.560 129.031 119.914 -0.739 0.000 2.328 141 V HA 0.251 4.362 4.120 -0.015 0.000 0.278 141 V C -1.736 173.894 176.094 -0.774 0.000 1.021 141 V CA -1.357 60.625 62.300 -0.530 0.000 0.838 141 V CB 1.273 32.925 31.823 -0.286 0.000 0.999 141 V HN 0.693 nan 8.190 nan 0.000 0.447 142 P HA -0.150 nan 4.420 nan 0.000 0.216 142 P C 0.194 177.416 177.300 -0.131 0.000 1.150 142 P CA 0.736 63.708 63.100 -0.213 0.000 0.837 142 P CB -0.004 31.704 31.700 0.013 0.000 0.786 143 Q N -1.391 118.353 119.800 -0.093 0.000 2.455 143 Q HA -0.247 4.084 4.340 -0.015 0.000 0.343 143 Q C 1.057 177.083 176.000 0.043 0.000 1.458 143 Q CA 0.421 56.219 55.803 -0.008 0.000 0.923 143 Q CB -1.831 26.889 28.738 -0.030 0.000 1.149 143 Q HN 0.542 nan 8.270 nan 0.000 0.357 144 Q N -0.792 119.026 119.800 0.030 0.000 2.234 144 Q HA -0.175 4.156 4.340 -0.015 0.000 0.206 144 Q C 0.942 176.881 176.000 -0.102 0.000 0.980 144 Q CA 1.809 57.576 55.803 -0.060 0.000 0.869 144 Q CB -0.161 28.485 28.738 -0.153 0.000 0.912 144 Q HN 0.626 nan 8.270 nan 0.000 0.436 145 F N 1.224 121.216 119.950 0.070 0.000 2.558 145 F HA 0.079 4.596 4.527 -0.016 0.000 0.298 145 F C 1.650 177.496 175.800 0.077 0.000 1.119 145 F CA 0.867 58.929 58.000 0.104 0.000 1.451 145 F CB 0.370 39.471 39.000 0.168 0.000 1.091 145 F HN 0.130 nan 8.300 nan 0.000 0.563 146 E N -1.481 118.832 120.200 0.189 0.000 2.541 146 E HA 0.035 4.376 4.350 -0.015 0.000 0.219 146 E C 0.130 176.775 176.600 0.074 0.000 0.922 146 E CA -0.153 56.318 56.400 0.118 0.000 1.095 146 E CB 0.118 29.870 29.700 0.086 0.000 1.112 146 E HN 0.048 nan 8.360 nan 0.000 0.516 147 N N 2.840 121.577 118.700 0.062 0.000 2.442 147 N HA 0.031 4.762 4.740 -0.015 0.000 0.265 147 N C -1.802 173.738 175.510 0.050 0.000 1.138 147 N CA -1.465 51.617 53.050 0.053 0.000 0.956 147 N CB 1.310 39.828 38.487 0.050 0.000 1.067 147 N HN -0.138 nan 8.380 nan 0.000 0.474 148 P HA -0.030 nan 4.420 nan 0.000 0.226 148 P C 0.690 178.011 177.300 0.035 0.000 1.153 148 P CA 0.619 63.743 63.100 0.040 0.000 0.777 148 P CB 0.160 31.881 31.700 0.034 0.000 0.794 149 A N 0.036 122.878 122.820 0.037 0.000 2.067 149 A HA -0.209 4.102 4.320 -0.015 0.000 0.219 149 A C 2.289 179.878 177.584 0.009 0.000 1.158 149 A CA 1.522 53.573 52.037 0.023 0.000 0.661 149 A CB -1.359 17.661 19.000 0.033 0.000 0.801 149 A HN 0.164 nan 8.150 nan 0.000 0.452 150 N N 0.752 119.467 118.700 0.025 0.000 2.022 150 N HA -0.099 4.632 4.740 -0.015 0.000 0.194 150 N C -0.736 174.837 175.510 0.104 0.000 1.057 150 N CA 1.968 55.042 53.050 0.040 0.000 0.849 150 N CB -0.991 37.521 38.487 0.041 0.000 1.044 150 N HN 0.272 nan 8.380 nan 0.000 0.424 151 P HA -0.037 nan 4.420 nan 0.000 0.218 151 P C 1.041 178.390 177.300 0.083 0.000 1.149 151 P CA 1.629 64.802 63.100 0.122 0.000 0.817 151 P CB -0.219 31.515 31.700 0.058 0.000 0.785 152 A N 0.009 122.849 122.820 0.035 0.000 1.908 152 A HA -0.189 4.122 4.320 -0.015 0.000 0.218 152 A C 2.226 179.802 177.584 -0.013 0.000 1.181 152 A CA 1.603 53.646 52.037 0.010 0.000 0.627 152 A CB -1.638 17.363 19.000 0.003 0.000 0.818 152 A HN 0.155 nan 8.150 nan 0.000 0.445 153 I N -0.704 119.830 120.570 -0.061 0.000 2.286 153 I HA -0.201 3.960 4.170 -0.015 0.000 0.248 153 I C 2.160 178.189 176.117 -0.146 0.000 1.115 153 I CA 1.485 62.708 61.300 -0.128 0.000 1.392 153 I CB -0.434 37.447 38.000 -0.199 0.000 1.065 153 I HN 0.418 nan 8.210 nan 0.000 0.418 154 H N 0.414 119.482 119.070 -0.002 0.000 2.423 154 H HA -0.007 4.539 4.556 -0.016 0.000 0.297 154 H C 2.345 177.671 175.328 -0.003 0.000 1.075 154 H CA 1.127 57.176 56.048 0.001 0.000 1.342 154 H CB -0.106 29.655 29.762 -0.002 0.000 1.395 154 H HN 0.385 nan 8.280 nan 0.000 0.530 155 R N 0.074 120.626 120.500 0.087 0.000 2.075 155 R HA -0.061 4.270 4.340 -0.015 0.000 0.232 155 R C 2.345 178.655 176.300 0.017 0.000 1.126 155 R CA 1.118 57.237 56.100 0.032 0.000 0.963 155 R CB -0.135 30.166 30.300 0.003 0.000 0.858 155 R HN 0.075 nan 8.270 nan 0.000 0.435 156 V N 0.355 120.272 119.914 0.006 0.000 2.719 156 V HA -0.149 3.962 4.120 -0.015 0.000 0.252 156 V C 2.100 178.198 176.094 0.006 0.000 1.065 156 V CA 2.025 64.324 62.300 -0.003 0.000 1.086 156 V CB 0.019 31.833 31.823 -0.014 0.000 0.700 156 V HN 0.591 nan 8.190 nan 0.000 0.467 157 T N -4.523 110.037 114.554 0.011 0.000 3.478 157 T HA -0.044 4.297 4.350 -0.015 0.000 0.223 157 T C 1.835 176.568 174.700 0.055 0.000 0.958 157 T CA 0.958 63.068 62.100 0.017 0.000 1.324 157 T CB -0.370 68.489 68.868 -0.015 0.000 1.262 157 T HN 0.209 nan 8.240 nan 0.000 0.379 158 T N 2.939 117.546 114.554 0.088 0.000 2.624 158 T HA -0.073 4.268 4.350 -0.015 0.000 0.268 158 T C 2.368 177.143 174.700 0.126 0.000 1.041 158 T CA 1.967 64.151 62.100 0.139 0.000 1.159 158 T CB -1.100 67.941 68.868 0.289 0.000 0.863 158 T HN 0.619 nan 8.240 nan 0.000 0.434 159 A N 1.765 124.659 122.820 0.125 0.000 1.883 159 A HA -0.168 4.143 4.320 -0.015 0.000 0.217 159 A C 2.355 180.031 177.584 0.153 0.000 1.186 159 A CA 1.500 53.613 52.037 0.127 0.000 0.624 159 A CB -0.452 18.596 19.000 0.079 0.000 0.822 159 A HN 0.400 nan 8.150 nan 0.000 0.444 160 E N -0.033 120.237 120.200 0.116 0.000 2.150 160 E HA -0.161 4.180 4.350 -0.015 0.000 0.193 160 E C 1.896 178.596 176.600 0.166 0.000 0.985 160 E CA 1.254 57.741 56.400 0.144 0.000 0.814 160 E CB -0.351 29.398 29.700 0.081 0.000 0.752 160 E HN 0.794 nan 8.360 nan 0.000 0.466 161 E N 0.485 120.752 120.200 0.112 0.000 2.077 161 E HA -0.121 4.220 4.350 -0.015 0.000 0.193 161 E C 2.241 178.893 176.600 0.087 0.000 0.989 161 E CA 1.061 57.508 56.400 0.079 0.000 0.800 161 E CB 0.004 29.733 29.700 0.048 0.000 0.746 161 E HN 0.002 nan 8.360 nan 0.000 0.452 162 V N 1.096 121.082 119.914 0.119 0.000 2.343 162 V HA -0.246 3.864 4.120 -0.015 0.000 0.247 162 V C 1.935 178.112 176.094 0.137 0.000 1.051 162 V CA 1.620 63.989 62.300 0.114 0.000 1.036 162 V CB -0.602 31.308 31.823 0.145 0.000 0.654 162 V HN 0.535 nan 8.190 nan 0.000 0.451 163 W N 1.170 122.484 121.300 0.024 0.000 2.354 163 W HA -0.172 4.478 4.660 -0.016 0.000 0.315 163 W C 2.702 179.226 176.519 0.008 0.000 1.206 163 W CA 1.845 59.202 57.345 0.021 0.000 1.290 163 W CB -0.218 29.258 29.460 0.027 0.000 1.152 163 W HN 0.170 nan 8.180 nan 0.000 0.489 164 R N -0.025 120.546 120.500 0.119 0.000 2.066 164 R HA -0.157 4.174 4.340 -0.015 0.000 0.232 164 R C 1.652 177.907 176.300 -0.076 0.000 1.131 164 R CA 1.842 57.948 56.100 0.009 0.000 0.955 164 R CB -0.702 29.644 30.300 0.077 0.000 0.851 164 R HN 0.050 nan 8.270 nan 0.000 0.432 165 D N -0.318 120.054 120.400 -0.046 0.000 2.264 165 D HA -0.091 4.539 4.640 -0.015 0.000 0.208 165 D C 1.631 177.871 176.300 -0.101 0.000 0.966 165 D CA 1.517 55.479 54.000 -0.063 0.000 0.864 165 D CB -0.072 40.701 40.800 -0.044 0.000 0.933 165 D HN 0.359 nan 8.370 nan 0.000 0.499 166 T N -2.538 111.929 114.554 -0.145 0.000 3.122 166 T HA 0.063 4.403 4.350 -0.015 0.000 0.250 166 T C 0.465 174.995 174.700 -0.283 0.000 1.067 166 T CA 0.106 62.094 62.100 -0.186 0.000 0.966 166 T CB 0.181 68.944 68.868 -0.174 0.000 1.002 166 T HN -0.146 nan 8.240 nan 0.000 0.542 167 D N 1.306 121.515 120.400 -0.320 0.000 2.701 167 D HA -0.152 4.479 4.640 -0.015 0.000 0.235 167 D C 1.227 177.165 176.300 -0.603 0.000 1.155 167 D CA 1.434 55.213 54.000 -0.367 0.000 0.649 167 D CB -1.600 39.073 40.800 -0.212 0.000 1.050 167 D HN 0.928 nan 8.370 nan 0.000 0.425 168 G N -0.304 107.819 108.800 -1.127 0.000 2.166 168 G HA2 -0.421 3.530 3.960 -0.015 0.000 0.260 168 G HA3 -0.421 3.530 3.960 -0.015 0.000 0.260 168 G C 1.058 175.487 174.900 -0.785 0.000 0.986 168 G CA 0.845 44.884 45.100 -1.770 0.000 0.683 168 G HN 0.570 nan 8.290 nan 0.000 0.527 169 K N -0.460 119.668 120.400 -0.454 0.000 2.400 169 K HA 0.310 4.621 4.320 -0.015 0.000 0.194 169 K C 1.398 177.902 176.600 -0.159 0.000 1.033 169 K CA 0.311 56.458 56.287 -0.234 0.000 1.021 169 K CB 0.763 33.159 32.500 -0.173 0.000 0.808 169 K HN 0.409 nan 8.250 nan 0.000 0.505 170 V N 2.942 122.758 119.914 -0.163 0.000 2.678 170 V HA -0.160 3.951 4.120 -0.015 0.000 0.304 170 V C 0.346 176.406 176.094 -0.056 0.000 1.086 170 V CA 1.003 63.255 62.300 -0.080 0.000 1.246 170 V CB 0.375 32.187 31.823 -0.019 0.000 0.861 170 V HN 0.264 nan 8.190 nan 0.000 0.491 171 D N 5.364 125.715 120.400 -0.080 0.000 2.525 171 D HA 0.292 4.923 4.640 -0.015 0.000 0.248 171 D C 0.204 176.399 176.300 -0.175 0.000 1.000 171 D CA 0.813 54.757 54.000 -0.093 0.000 0.923 171 D CB 0.714 41.469 40.800 -0.074 0.000 1.101 171 D HN 0.538 nan 8.370 nan 0.000 0.493 172 I N 1.158 121.615 120.570 -0.189 0.000 2.569 172 I HA 0.225 4.386 4.170 -0.015 0.000 0.290 172 I C -0.980 174.997 176.117 -0.234 0.000 1.088 172 I CA -0.825 60.317 61.300 -0.264 0.000 1.047 172 I CB 3.266 41.170 38.000 -0.161 0.000 1.237 172 I HN -0.388 nan 8.210 nan 0.000 0.421 173 V N 6.456 126.173 119.914 -0.328 0.000 2.459 173 V HA 0.467 4.578 4.120 -0.015 0.000 0.295 173 V C -0.248 175.830 176.094 -0.026 0.000 1.029 173 V CA -0.683 61.554 62.300 -0.105 0.000 0.874 173 V CB 2.095 33.953 31.823 0.058 0.000 0.985 173 V HN 0.400 nan 8.190 nan 0.000 0.438 174 V N 3.860 123.775 119.914 0.001 0.000 2.448 174 V HA 0.912 5.023 4.120 -0.015 0.000 0.295 174 V C 0.106 176.215 176.094 0.025 0.000 1.025 174 V CA -0.332 61.974 62.300 0.012 0.000 0.859 174 V CB 1.497 33.316 31.823 -0.006 0.000 0.988 174 V HN 1.046 nan 8.190 nan 0.000 0.431 175 A N 3.384 126.222 122.820 0.029 0.000 2.488 175 A HA 0.803 5.114 4.320 -0.015 0.000 0.295 175 A C 0.060 177.647 177.584 0.004 0.000 1.045 175 A CA -0.099 51.947 52.037 0.016 0.000 0.703 175 A CB 1.421 20.430 19.000 0.015 0.000 1.271 175 A HN 1.136 nan 8.150 nan 0.000 0.400 176 G N 0.243 109.040 108.800 -0.004 0.000 2.491 176 G HA2 0.474 4.425 3.960 -0.015 0.000 0.238 176 G HA3 0.474 4.425 3.960 -0.015 0.000 0.238 176 G C -0.354 174.536 174.900 -0.016 0.000 1.277 176 G CA -0.027 45.067 45.100 -0.010 0.000 0.851 176 G HN 1.054 nan 8.290 nan 0.000 0.573 177 V N 2.603 122.505 119.914 -0.020 0.000 2.347 177 V HA 0.576 4.687 4.120 -0.015 0.000 0.280 177 V C 1.026 177.112 176.094 -0.014 0.000 1.021 177 V CA 0.450 62.737 62.300 -0.022 0.000 0.847 177 V CB 1.017 32.827 31.823 -0.022 0.000 0.990 177 V HN 0.969 nan 8.190 nan 0.000 0.444 178 G N 2.983 111.779 108.800 -0.006 0.000 2.613 178 G HA2 0.012 3.962 3.960 -0.015 0.000 0.218 178 G HA3 0.012 3.962 3.960 -0.015 0.000 0.218 178 G C 1.401 176.333 174.900 0.054 0.000 1.508 178 G CA 0.972 46.086 45.100 0.024 0.000 0.788 178 G HN 0.654 nan 8.290 nan 0.000 0.603 179 T N -2.010 112.494 114.554 -0.083 0.000 3.055 179 T HA 0.329 4.670 4.350 -0.015 0.000 0.265 179 T C 1.998 176.709 174.700 0.020 0.000 1.111 179 T CA 1.205 63.236 62.100 -0.115 0.000 1.118 179 T CB -0.008 68.653 68.868 -0.346 0.000 0.909 179 T HN 1.676 nan 8.240 nan 0.000 0.501 180 G N 0.280 109.072 108.800 -0.013 0.000 2.179 180 G HA2 -0.223 3.728 3.960 -0.015 0.000 0.260 180 G HA3 -0.223 3.728 3.960 -0.015 0.000 0.260 180 G C 1.146 176.019 174.900 -0.045 0.000 0.977 180 G CA 0.157 45.246 45.100 -0.017 0.000 0.641 180 G HN 0.930 nan 8.290 nan 0.000 0.533 181 G N -0.137 108.635 108.800 -0.047 0.000 2.421 181 G HA2 -0.020 3.931 3.960 -0.015 0.000 0.216 181 G HA3 -0.020 3.931 3.960 -0.015 0.000 0.216 181 G C 1.676 176.447 174.900 -0.215 0.000 1.171 181 G CA 2.392 47.485 45.100 -0.013 0.000 0.775 181 G HN 0.642 nan 8.290 nan 0.000 0.543 182 T N 0.897 115.142 114.554 -0.514 0.000 2.674 182 T HA -0.087 4.254 4.350 -0.015 0.000 0.265 182 T C 2.279 176.782 174.700 -0.329 0.000 1.039 182 T CA 1.083 62.683 62.100 -0.833 0.000 1.150 182 T CB -0.168 68.379 68.868 -0.534 0.000 0.864 182 T HN 0.215 nan 8.240 nan 0.000 0.427 183 I N 0.624 121.090 120.570 -0.173 0.000 2.439 183 I HA -0.171 3.990 4.170 -0.015 0.000 0.251 183 I C 2.268 178.311 176.117 -0.123 0.000 1.139 183 I CA 1.096 62.348 61.300 -0.079 0.000 1.438 183 I CB -0.131 37.858 38.000 -0.019 0.000 1.085 183 I HN 0.253 nan 8.210 nan 0.000 0.427 184 T N 0.215 114.699 114.554 -0.116 0.000 2.701 184 T HA -0.085 4.256 4.350 -0.015 0.000 0.263 184 T C 1.709 176.341 174.700 -0.113 0.000 1.040 184 T CA 1.388 63.421 62.100 -0.111 0.000 1.147 184 T CB -0.757 68.078 68.868 -0.056 0.000 0.865 184 T HN 0.570 nan 8.240 nan 0.000 0.426 185 G N 0.987 109.754 108.800 -0.055 0.000 2.418 185 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.217 185 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.217 185 G C 1.710 176.592 174.900 -0.029 0.000 1.158 185 G CA 0.830 45.932 45.100 0.003 0.000 0.771 185 G HN 0.423 nan 8.290 nan 0.000 0.545 186 V N 1.506 121.397 119.914 -0.038 0.000 2.343 186 V HA -0.120 3.991 4.120 -0.015 0.000 0.247 186 V C 3.314 179.331 176.094 -0.129 0.000 1.051 186 V CA 2.027 64.328 62.300 0.000 0.000 1.036 186 V CB -0.833 31.041 31.823 0.084 0.000 0.654 186 V HN 0.470 nan 8.190 nan 0.000 0.451 187 A N -0.911 121.645 122.820 -0.441 0.000 1.898 187 A HA -0.275 4.035 4.320 -0.015 0.000 0.216 187 A C 2.177 179.468 177.584 -0.488 0.000 1.181 187 A CA 1.845 53.262 52.037 -1.035 0.000 0.620 187 A CB -0.496 17.769 19.000 -1.225 0.000 0.819 187 A HN 0.608 nan 8.150 nan 0.000 0.442 188 Q N -0.604 119.029 119.800 -0.279 0.000 2.112 188 Q HA -0.151 4.180 4.340 -0.015 0.000 0.206 188 Q C 2.134 178.053 176.000 -0.134 0.000 0.987 188 Q CA 1.941 57.643 55.803 -0.167 0.000 0.858 188 Q CB -0.316 28.358 28.738 -0.107 0.000 0.905 188 Q HN 0.522 nan 8.270 nan 0.000 0.420 189 V N 0.254 120.098 119.914 -0.118 0.000 2.331 189 V HA -0.180 3.931 4.120 -0.015 0.000 0.242 189 V C 2.035 178.048 176.094 -0.134 0.000 1.034 189 V CA 1.343 63.573 62.300 -0.117 0.000 1.027 189 V CB -0.276 31.493 31.823 -0.090 0.000 0.667 189 V HN 0.331 nan 8.190 nan 0.000 0.457 190 I N -0.347 120.198 120.570 -0.042 0.000 2.406 190 I HA -0.169 3.992 4.170 -0.015 0.000 0.249 190 I C 2.515 178.708 176.117 0.126 0.000 1.122 190 I CA 1.327 62.671 61.300 0.073 0.000 1.431 190 I CB -0.321 37.899 38.000 0.367 0.000 1.087 190 I HN 0.235 nan 8.210 nan 0.000 0.424 191 K N 1.049 121.523 120.400 0.124 0.000 2.148 191 K HA -0.233 4.078 4.320 -0.015 0.000 0.204 191 K C 2.000 178.626 176.600 0.044 0.000 1.050 191 K CA 1.708 58.092 56.287 0.163 0.000 0.942 191 K CB 0.112 32.661 32.500 0.082 0.000 0.724 191 K HN 0.312 nan 8.250 nan 0.000 0.446 192 E N 0.368 120.548 120.200 -0.034 0.000 2.112 192 E HA -0.182 4.159 4.350 -0.015 0.000 0.190 192 E C 1.893 178.448 176.600 -0.075 0.000 0.979 192 E CA 1.126 57.494 56.400 -0.053 0.000 0.814 192 E CB -0.143 29.513 29.700 -0.074 0.000 0.762 192 E HN 0.147 nan 8.360 nan 0.000 0.460 193 R N 0.304 120.716 120.500 -0.146 0.000 2.119 193 R HA 0.082 4.413 4.340 -0.015 0.000 0.222 193 R C 0.470 176.713 176.300 -0.095 0.000 1.088 193 R CA 1.024 56.980 56.100 -0.239 0.000 0.984 193 R CB 0.145 30.074 30.300 -0.619 0.000 0.884 193 R HN 0.046 nan 8.270 nan 0.000 0.447 194 K N -0.111 120.298 120.400 0.016 0.000 2.814 194 K HA 0.242 4.553 4.320 -0.015 0.000 0.205 194 K C -2.393 174.286 176.600 0.131 0.000 1.093 194 K CA -1.679 54.697 56.287 0.147 0.000 1.035 194 K CB 1.701 34.402 32.500 0.336 0.000 1.220 194 K HN -0.132 nan 8.250 nan 0.000 0.576 195 P HA -0.206 nan 4.420 nan 0.000 0.220 195 P C 0.965 178.319 177.300 0.089 0.000 1.144 195 P CA 1.267 64.416 63.100 0.083 0.000 0.800 195 P CB 0.254 31.986 31.700 0.053 0.000 0.772 196 S N -1.542 114.206 115.700 0.079 0.000 2.481 196 S HA 0.123 4.584 4.470 -0.015 0.000 0.231 196 S C 1.151 175.773 174.600 0.038 0.000 0.996 196 S CA 0.138 58.371 58.200 0.054 0.000 0.942 196 S CB -0.974 62.251 63.200 0.042 0.000 0.768 196 S HN 0.129 nan 8.310 nan 0.000 0.520 197 A N 2.385 125.243 122.820 0.064 0.000 2.483 197 A HA 0.550 4.861 4.320 -0.015 0.000 0.238 197 A C 0.484 177.989 177.584 -0.133 0.000 1.070 197 A CA -0.234 51.776 52.037 -0.045 0.000 0.770 197 A CB 0.250 19.273 19.000 0.038 0.000 1.008 197 A HN 0.428 nan 8.150 nan 0.000 0.497 198 R N -0.100 120.136 120.500 -0.439 0.000 2.837 198 R HA 0.651 4.982 4.340 -0.015 0.000 0.271 198 R C -1.884 173.945 176.300 -0.785 0.000 0.993 198 R CA -0.427 55.462 56.100 -0.352 0.000 0.931 198 R CB 1.442 31.663 30.300 -0.132 0.000 1.206 198 R HN 0.619 nan 8.270 nan 0.000 0.474 199 F N 0.021 119.977 119.950 0.010 0.000 2.536 199 F HA 0.386 4.904 4.527 -0.016 0.000 0.322 199 F C -0.194 175.606 175.800 -0.001 0.000 1.144 199 F CA -0.898 57.105 58.000 0.005 0.000 0.924 199 F CB 2.085 41.087 39.000 0.004 0.000 1.181 199 F HN -0.052 nan 8.300 nan 0.000 0.438 200 V N 3.328 123.305 119.914 0.104 0.000 2.378 200 V HA 0.732 4.843 4.120 -0.015 0.000 0.288 200 V C 0.064 176.191 176.094 0.056 0.000 1.016 200 V CA -0.870 61.463 62.300 0.056 0.000 0.840 200 V CB 1.252 33.081 31.823 0.010 0.000 0.994 200 V HN 0.874 nan 8.190 nan 0.000 0.431 201 A N 5.068 127.916 122.820 0.046 0.000 2.327 201 A HA 0.787 5.098 4.320 -0.015 0.000 0.283 201 A C -0.415 177.171 177.584 0.003 0.000 1.127 201 A CA -0.361 51.690 52.037 0.024 0.000 0.810 201 A CB 0.951 19.961 19.000 0.017 0.000 1.066 201 A HN 0.690 nan 8.150 nan 0.000 0.492 202 V N 2.867 122.776 119.914 -0.008 0.000 2.540 202 V HA 0.568 4.679 4.120 -0.015 0.000 0.302 202 V C -0.091 175.979 176.094 -0.040 0.000 1.035 202 V CA -0.409 61.878 62.300 -0.021 0.000 0.873 202 V CB 1.301 33.113 31.823 -0.018 0.000 0.992 202 V HN 1.116 nan 8.190 nan 0.000 0.428 203 E N 5.146 125.312 120.200 -0.057 0.000 2.433 203 E HA 0.683 5.024 4.350 -0.015 0.000 0.273 203 E C -3.163 173.360 176.600 -0.128 0.000 0.950 203 E CA -2.597 53.745 56.400 -0.095 0.000 0.796 203 E CB 2.625 32.273 29.700 -0.088 0.000 1.330 203 E HN 0.361 nan 8.360 nan 0.000 0.455 204 P HA 0.122 nan 4.420 nan 0.000 0.276 204 P C 0.010 177.225 177.300 -0.142 0.000 1.230 204 P CA 0.001 62.959 63.100 -0.236 0.000 0.776 204 P CB 1.305 32.683 31.700 -0.537 0.000 0.888 205 A N 3.858 126.627 122.820 -0.086 0.000 1.978 205 A HA -0.146 4.165 4.320 -0.015 0.000 0.220 205 A C 2.028 179.590 177.584 -0.038 0.000 1.170 205 A CA 2.035 54.042 52.037 -0.049 0.000 0.636 205 A CB -1.511 17.471 19.000 -0.030 0.000 0.810 205 A HN 0.546 nan 8.150 nan 0.000 0.448 206 A N -1.696 121.101 122.820 -0.038 0.000 2.119 206 A HA 0.214 4.525 4.320 -0.015 0.000 0.217 206 A C 1.482 179.072 177.584 0.010 0.000 1.153 206 A CA 1.444 53.484 52.037 0.005 0.000 0.692 206 A CB -0.224 18.812 19.000 0.059 0.000 0.799 206 A HN 0.608 nan 8.150 nan 0.000 0.458 207 S N 0.062 115.733 115.700 -0.048 0.000 2.486 207 S HA 0.352 4.813 4.470 -0.015 0.000 0.144 207 S C -2.942 171.624 174.600 -0.056 0.000 1.542 207 S CA -0.859 57.327 58.200 -0.023 0.000 1.262 207 S CB 0.806 64.027 63.200 0.035 0.000 1.462 207 S HN 0.209 nan 8.310 nan 0.000 0.381 208 P HA 0.214 nan 4.420 nan 0.000 0.212 208 P C 1.037 178.323 177.300 -0.024 0.000 1.816 208 P CA -0.142 62.935 63.100 -0.039 0.000 0.944 208 P CB 0.551 32.235 31.700 -0.027 0.000 1.896 209 V N 1.162 121.060 119.914 -0.027 0.000 2.358 209 V HA -0.217 3.893 4.120 -0.015 0.000 0.246 209 V C 2.563 178.652 176.094 -0.009 0.000 1.047 209 V CA 1.648 63.941 62.300 -0.012 0.000 1.035 209 V CB -0.803 31.012 31.823 -0.013 0.000 0.658 209 V HN 0.235 nan 8.190 nan 0.000 0.452 210 L N -0.145 121.066 121.223 -0.020 0.000 2.131 210 L HA -0.126 4.205 4.340 -0.015 0.000 0.210 210 L C 2.354 179.221 176.870 -0.005 0.000 1.092 210 L CA 1.376 56.210 54.840 -0.010 0.000 0.759 210 L CB -0.596 41.453 42.059 -0.016 0.000 0.903 210 L HN 0.281 nan 8.230 nan 0.000 0.435 211 S N -0.464 115.230 115.700 -0.009 0.000 2.561 211 S HA 0.096 4.557 4.470 -0.015 0.000 0.225 211 S C 1.493 176.092 174.600 -0.001 0.000 0.977 211 S CA 0.820 59.017 58.200 -0.006 0.000 0.926 211 S CB 0.256 63.449 63.200 -0.011 0.000 0.769 211 S HN 0.695 nan 8.310 nan 0.000 0.533 212 G N 0.534 109.335 108.800 0.002 0.000 2.179 212 G HA2 -0.125 3.826 3.960 -0.015 0.000 0.220 212 G HA3 -0.125 3.826 3.960 -0.015 0.000 0.220 212 G C 0.295 175.198 174.900 0.006 0.000 0.990 212 G CA -0.285 44.818 45.100 0.006 0.000 0.646 212 G HN 0.776 nan 8.290 nan 0.000 0.517 213 G N -0.877 107.925 108.800 0.003 0.000 2.531 213 G HA2 0.595 4.546 3.960 -0.015 0.000 0.281 213 G HA3 0.595 4.546 3.960 -0.015 0.000 0.281 213 G C -0.103 174.803 174.900 0.009 0.000 1.382 213 G CA -0.369 44.734 45.100 0.004 0.000 1.045 213 G HN 0.411 nan 8.290 nan 0.000 0.533 214 Q N -0.411 119.396 119.800 0.012 0.000 2.235 214 Q HA 0.272 4.603 4.340 -0.015 0.000 0.256 214 Q C -0.165 175.850 176.000 0.024 0.000 0.951 214 Q CA -0.669 55.145 55.803 0.019 0.000 0.890 214 Q CB 2.253 31.002 28.738 0.018 0.000 1.279 214 Q HN 0.523 nan 8.270 nan 0.000 0.444 215 K N 0.555 120.976 120.400 0.035 0.000 2.485 215 K HA 0.246 4.557 4.320 -0.015 0.000 0.277 215 K C -0.445 176.186 176.600 0.052 0.000 0.990 215 K CA 0.363 56.679 56.287 0.049 0.000 0.994 215 K CB 0.242 32.780 32.500 0.063 0.000 0.906 215 K HN 0.771 nan 8.250 nan 0.000 0.488 216 G N 3.392 112.236 108.800 0.075 0.000 2.660 216 G HA2 0.391 4.342 3.960 -0.015 0.000 0.290 216 G HA3 0.391 4.342 3.960 -0.015 0.000 0.290 216 G C -2.952 172.015 174.900 0.112 0.000 1.432 216 G CA -1.112 44.033 45.100 0.075 0.000 0.807 216 G HN 0.536 nan 8.290 nan 0.000 0.485 217 P HA 0.359 nan 4.420 nan 0.000 0.271 217 P C -1.019 176.345 177.300 0.105 0.000 1.218 217 P CA 0.276 63.401 63.100 0.042 0.000 0.780 217 P CB 0.982 32.690 31.700 0.013 0.000 0.901 218 H N -0.036 119.045 119.070 0.018 0.000 3.037 218 H HA 0.483 5.031 4.556 -0.014 0.000 0.336 218 H C -2.635 172.710 175.328 0.027 0.000 1.323 218 H CA -1.265 54.794 56.048 0.018 0.000 1.159 218 H CB 0.102 29.872 29.762 0.013 0.000 1.882 218 H HN 0.128 nan 8.280 nan 0.000 0.535 219 P HA 0.265 nan 4.420 nan 0.000 0.268 219 P C -0.235 177.162 177.300 0.163 0.000 1.329 219 P CA 0.043 63.181 63.100 0.064 0.000 0.899 219 P CB 0.471 32.214 31.700 0.071 0.000 1.378 220 I N 1.097 121.905 120.570 0.397 0.000 2.268 220 I HA 0.116 4.277 4.170 -0.015 0.000 0.298 220 I C 0.612 176.898 176.117 0.282 0.000 1.185 220 I CA -0.558 60.905 61.300 0.272 0.000 1.548 220 I CB -0.474 37.620 38.000 0.156 0.000 1.492 220 I HN -0.083 nan 8.210 nan 0.000 0.711 221 Q N 3.977 123.904 119.800 0.212 0.000 2.269 221 Q HA 0.189 4.520 4.340 -0.015 0.000 0.300 221 Q C 1.077 177.198 176.000 0.203 0.000 1.070 221 Q CA 1.494 57.423 55.803 0.210 0.000 0.957 221 Q CB 0.556 29.469 28.738 0.291 0.000 1.131 221 Q HN 0.809 nan 8.270 nan 0.000 0.377 222 G N 3.069 111.972 108.800 0.173 0.000 2.278 222 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.210 222 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.210 222 G C 0.103 175.071 174.900 0.113 0.000 1.000 222 G CA -0.010 45.172 45.100 0.136 0.000 0.635 222 G HN 0.974 nan 8.290 nan 0.000 0.495 223 I N -2.907 117.745 120.570 0.136 0.000 3.264 223 I HA 0.788 4.949 4.170 -0.015 0.000 0.309 223 I C 1.023 177.214 176.117 0.123 0.000 1.099 223 I CA -0.643 60.705 61.300 0.081 0.000 0.989 223 I CB 1.897 39.905 38.000 0.012 0.000 1.250 223 I HN 1.636 nan 8.210 nan 0.000 0.478 224 G N 1.635 110.435 108.800 -0.001 0.000 2.385 224 G HA2 -0.099 3.851 3.960 -0.015 0.000 0.294 224 G HA3 -0.099 3.851 3.960 -0.015 0.000 0.294 224 G C 0.571 175.543 174.900 0.121 0.000 1.070 224 G CA 0.286 45.372 45.100 -0.023 0.000 1.172 224 G HN 1.378 nan 8.290 nan 0.000 0.516 225 A N -0.179 122.588 122.820 -0.088 0.000 2.119 225 A HA 0.500 4.811 4.320 -0.015 0.000 0.217 225 A C 2.743 180.172 177.584 -0.258 0.000 1.153 225 A CA 1.999 53.894 52.037 -0.238 0.000 0.692 225 A CB -0.280 18.322 19.000 -0.664 0.000 0.799 225 A HN 2.713 nan 8.150 nan 0.000 0.458 226 G N -2.393 106.299 108.800 -0.179 0.000 2.175 226 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.244 226 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.244 226 G C 0.063 175.015 174.900 0.087 0.000 0.982 226 G CA 0.371 45.472 45.100 0.003 0.000 0.641 226 G HN 1.495 nan 8.290 nan 0.000 0.527 227 F N -2.103 117.839 119.950 -0.014 0.000 2.711 227 F HA 0.749 5.266 4.527 -0.016 0.000 0.313 227 F C -0.231 175.567 175.800 -0.004 0.000 1.141 227 F CA -1.904 56.079 58.000 -0.027 0.000 0.941 227 F CB 1.040 39.997 39.000 -0.071 0.000 1.349 227 F HN 0.110 nan 8.300 nan 0.000 0.464 228 V N 2.643 122.680 119.914 0.205 0.000 2.439 228 V HA 0.272 4.382 4.120 -0.015 0.000 0.271 228 V C -2.126 174.126 176.094 0.263 0.000 1.040 228 V CA -1.283 61.096 62.300 0.131 0.000 1.002 228 V CB 0.147 32.033 31.823 0.105 0.000 1.000 228 V HN 0.525 nan 8.190 nan 0.000 0.477 229 P HA 0.213 nan 4.420 nan 0.000 0.271 229 P C -2.061 175.388 177.300 0.248 0.000 1.220 229 P CA -1.452 61.841 63.100 0.322 0.000 0.768 229 P CB 0.358 32.207 31.700 0.248 0.000 0.848 230 P HA -0.158 nan 4.420 nan 0.000 0.216 230 P C 1.402 178.774 177.300 0.121 0.000 1.150 230 P CA 1.001 64.194 63.100 0.155 0.000 0.843 230 P CB -0.040 31.743 31.700 0.138 0.000 0.787 231 V N -1.033 118.966 119.914 0.142 0.000 2.626 231 V HA -0.116 3.995 4.120 -0.015 0.000 0.252 231 V C 1.382 177.511 176.094 0.059 0.000 1.067 231 V CA 0.373 62.727 62.300 0.090 0.000 1.081 231 V CB -0.858 31.017 31.823 0.086 0.000 0.686 231 V HN 0.068 nan 8.190 nan 0.000 0.468 232 L N 1.551 122.814 121.223 0.067 0.000 2.534 232 L HA 0.144 4.475 4.340 -0.015 0.000 0.271 232 L C 0.095 176.977 176.870 0.020 0.000 1.178 232 L CA 0.459 55.319 54.840 0.033 0.000 0.907 232 L CB 0.139 42.221 42.059 0.039 0.000 1.164 232 L HN 0.089 nan 8.230 nan 0.000 0.482 233 D N 3.968 124.365 120.400 -0.006 0.000 2.441 233 D HA 0.109 4.740 4.640 -0.015 0.000 0.221 233 D C 0.779 177.069 176.300 -0.016 0.000 1.156 233 D CA 0.030 54.022 54.000 -0.014 0.000 0.896 233 D CB 0.858 41.637 40.800 -0.035 0.000 1.028 233 D HN 0.687 nan 8.370 nan 0.000 0.509 234 Q N 1.492 121.292 119.800 0.001 0.000 2.226 234 Q HA -0.127 4.204 4.340 -0.015 0.000 0.204 234 Q C 0.698 176.701 176.000 0.004 0.000 0.975 234 Q CA 0.948 56.754 55.803 0.005 0.000 0.866 234 Q CB 0.387 29.134 28.738 0.013 0.000 0.915 234 Q HN 0.475 nan 8.270 nan 0.000 0.440 235 D N 0.272 120.670 120.400 -0.003 0.000 2.269 235 D HA -0.072 4.559 4.640 -0.015 0.000 0.208 235 D C 1.504 177.801 176.300 -0.006 0.000 0.963 235 D CA 0.784 54.783 54.000 -0.001 0.000 0.864 235 D CB 0.150 40.948 40.800 -0.004 0.000 0.936 235 D HN 0.276 nan 8.370 nan 0.000 0.505 236 L N 0.175 121.379 121.223 -0.032 0.000 2.418 236 L HA 0.044 4.375 4.340 -0.015 0.000 0.218 236 L C 0.538 177.404 176.870 -0.006 0.000 1.125 236 L CA 0.096 54.896 54.840 -0.066 0.000 0.835 236 L CB 0.339 42.293 42.059 -0.175 0.000 0.953 236 L HN -0.213 nan 8.230 nan 0.000 0.454 237 V N 0.910 120.837 119.914 0.022 0.000 2.455 237 V HA -0.004 4.107 4.120 -0.015 0.000 0.273 237 V C 0.689 176.834 176.094 0.085 0.000 1.045 237 V CA -0.002 62.343 62.300 0.074 0.000 0.976 237 V CB 1.234 33.083 31.823 0.044 0.000 0.993 237 V HN 0.201 nan 8.190 nan 0.000 0.475 238 D N 3.179 123.653 120.400 0.122 0.000 2.327 238 D HA 0.089 4.720 4.640 -0.015 0.000 0.205 238 D C 0.676 177.007 176.300 0.052 0.000 0.989 238 D CA 0.685 54.737 54.000 0.087 0.000 0.873 238 D CB 1.144 42.003 40.800 0.099 0.000 0.955 238 D HN 0.732 nan 8.370 nan 0.000 0.515 239 E N -0.044 120.186 120.200 0.049 0.000 2.375 239 E HA 0.389 4.730 4.350 -0.015 0.000 0.280 239 E C -1.655 174.960 176.600 0.024 0.000 0.972 239 E CA -0.522 55.895 56.400 0.028 0.000 0.782 239 E CB 1.934 31.645 29.700 0.017 0.000 1.229 239 E HN -0.174 nan 8.360 nan 0.000 0.439 240 I N 3.938 124.516 120.570 0.013 0.000 2.433 240 I HA 0.438 4.598 4.170 -0.015 0.000 0.292 240 I C -0.469 175.646 176.117 -0.003 0.000 1.001 240 I CA -0.664 60.638 61.300 0.004 0.000 1.119 240 I CB 1.608 39.607 38.000 -0.001 0.000 1.289 240 I HN 0.402 nan 8.210 nan 0.000 0.438 241 I N 5.024 125.589 120.570 -0.008 0.000 2.389 241 I HA 0.268 4.429 4.170 -0.015 0.000 0.288 241 I C 0.203 176.306 176.117 -0.023 0.000 0.999 241 I CA -0.504 60.788 61.300 -0.014 0.000 1.129 241 I CB 2.104 40.097 38.000 -0.012 0.000 1.288 241 I HN 0.588 nan 8.210 nan 0.000 0.444 242 T N 3.584 118.122 114.554 -0.026 0.000 2.889 242 T HA 0.637 4.978 4.350 -0.015 0.000 0.291 242 T C -0.342 174.337 174.700 -0.034 0.000 0.995 242 T CA -0.608 61.470 62.100 -0.037 0.000 1.092 242 T CB 1.675 70.522 68.868 -0.034 0.000 0.954 242 T HN 0.224 nan 8.240 nan 0.000 0.506 243 V N 2.120 122.007 119.914 -0.045 0.000 2.638 243 V HA 0.688 4.799 4.120 -0.015 0.000 0.306 243 V C 0.936 177.007 176.094 -0.037 0.000 1.052 243 V CA -0.943 61.335 62.300 -0.036 0.000 0.885 243 V CB 1.796 33.598 31.823 -0.035 0.000 0.999 243 V HN 1.280 nan 8.190 nan 0.000 0.424 244 G N 2.161 110.947 108.800 -0.023 0.000 2.569 244 G HA2 0.196 4.146 3.960 -0.015 0.000 0.249 244 G HA3 0.196 4.146 3.960 -0.015 0.000 0.249 244 G C 0.690 175.584 174.900 -0.009 0.000 1.216 244 G CA -0.350 44.742 45.100 -0.015 0.000 0.845 244 G HN 0.691 nan 8.290 nan 0.000 0.568 245 N N 0.657 119.360 118.700 0.004 0.000 2.120 245 N HA -0.107 4.624 4.740 -0.015 0.000 0.188 245 N C 2.041 177.555 175.510 0.007 0.000 1.024 245 N CA 1.484 54.544 53.050 0.017 0.000 0.852 245 N CB -0.089 38.419 38.487 0.035 0.000 1.003 245 N HN 0.698 nan 8.380 nan 0.000 0.424 246 E N 0.704 120.906 120.200 0.004 0.000 2.072 246 E HA -0.087 4.254 4.350 -0.015 0.000 0.191 246 E C 1.309 177.905 176.600 -0.006 0.000 0.985 246 E CA 0.854 57.254 56.400 -0.000 0.000 0.801 246 E CB -0.104 29.596 29.700 0.000 0.000 0.750 246 E HN 0.279 nan 8.360 nan 0.000 0.452 247 D N 0.506 120.901 120.400 -0.008 0.000 2.117 247 D HA -0.121 4.509 4.640 -0.015 0.000 0.197 247 D C 1.919 178.209 176.300 -0.016 0.000 0.987 247 D CA 1.468 55.462 54.000 -0.012 0.000 0.829 247 D CB -0.341 40.452 40.800 -0.012 0.000 0.961 247 D HN 0.204 nan 8.370 nan 0.000 0.460 248 A N 1.118 123.927 122.820 -0.017 0.000 1.877 248 A HA -0.136 4.175 4.320 -0.015 0.000 0.216 248 A C 2.281 179.845 177.584 -0.033 0.000 1.186 248 A CA 0.899 52.921 52.037 -0.025 0.000 0.620 248 A CB -0.841 18.145 19.000 -0.023 0.000 0.822 248 A HN 0.266 nan 8.150 nan 0.000 0.443 249 L N -0.386 120.821 121.223 -0.027 0.000 2.017 249 L HA -0.214 4.117 4.340 -0.015 0.000 0.208 249 L C 2.186 179.037 176.870 -0.031 0.000 1.073 249 L CA 1.938 56.758 54.840 -0.032 0.000 0.745 249 L CB -0.610 41.438 42.059 -0.017 0.000 0.894 249 L HN 0.393 nan 8.230 nan 0.000 0.432 250 N N -0.290 118.397 118.700 -0.022 0.000 2.069 250 N HA -0.175 4.556 4.740 -0.015 0.000 0.191 250 N C 1.748 177.245 175.510 -0.022 0.000 1.031 250 N CA 1.559 54.597 53.050 -0.019 0.000 0.852 250 N CB -0.565 37.913 38.487 -0.014 0.000 1.018 250 N HN 0.204 nan 8.380 nan 0.000 0.423 251 V N 1.425 121.326 119.914 -0.022 0.000 2.427 251 V HA -0.122 3.989 4.120 -0.015 0.000 0.248 251 V C 2.379 178.457 176.094 -0.026 0.000 1.051 251 V CA 1.527 63.815 62.300 -0.020 0.000 1.048 251 V CB -0.943 30.870 31.823 -0.016 0.000 0.666 251 V HN 0.282 nan 8.190 nan 0.000 0.456 252 A N 0.298 123.093 122.820 -0.041 0.000 1.908 252 A HA -0.266 4.045 4.320 -0.015 0.000 0.218 252 A C 2.372 179.922 177.584 -0.057 0.000 1.181 252 A CA 2.069 54.069 52.037 -0.060 0.000 0.627 252 A CB -0.496 18.445 19.000 -0.098 0.000 0.818 252 A HN 0.523 nan 8.150 nan 0.000 0.445 253 R N -0.850 119.620 120.500 -0.049 0.000 2.081 253 R HA -0.079 4.252 4.340 -0.015 0.000 0.235 253 R C 2.491 178.773 176.300 -0.031 0.000 1.131 253 R CA 1.519 57.593 56.100 -0.043 0.000 0.960 253 R CB -0.301 29.978 30.300 -0.034 0.000 0.856 253 R HN 0.496 nan 8.270 nan 0.000 0.436 254 R N 0.569 121.056 120.500 -0.022 0.000 2.081 254 R HA -0.098 4.232 4.340 -0.015 0.000 0.235 254 R C 2.369 178.664 176.300 -0.007 0.000 1.131 254 R CA 1.227 57.320 56.100 -0.013 0.000 0.960 254 R CB -0.463 29.832 30.300 -0.009 0.000 0.856 254 R HN 0.212 nan 8.270 nan 0.000 0.436 255 L N 0.219 121.439 121.223 -0.006 0.000 2.042 255 L HA -0.219 4.111 4.340 -0.015 0.000 0.210 255 L C 2.719 179.592 176.870 0.005 0.000 1.076 255 L CA 1.445 56.291 54.840 0.010 0.000 0.749 255 L CB -0.618 41.452 42.059 0.018 0.000 0.893 255 L HN 0.261 nan 8.230 nan 0.000 0.432 256 A N 0.135 122.941 122.820 -0.024 0.000 1.858 256 A HA -0.190 4.121 4.320 -0.015 0.000 0.216 256 A C 2.379 179.949 177.584 -0.023 0.000 1.190 256 A CA 1.565 53.577 52.037 -0.041 0.000 0.617 256 A CB -0.435 18.517 19.000 -0.080 0.000 0.827 256 A HN 0.340 nan 8.150 nan 0.000 0.443 257 R N -0.629 119.859 120.500 -0.020 0.000 2.119 257 R HA -0.010 4.321 4.340 -0.015 0.000 0.222 257 R C 1.734 178.033 176.300 -0.002 0.000 1.088 257 R CA 1.423 57.515 56.100 -0.013 0.000 0.984 257 R CB -0.122 30.170 30.300 -0.014 0.000 0.884 257 R HN 0.654 nan 8.270 nan 0.000 0.447 258 E N -0.308 119.894 120.200 0.003 0.000 2.389 258 E HA 0.002 4.343 4.350 -0.015 0.000 0.199 258 E C 1.043 177.655 176.600 0.019 0.000 0.978 258 E CA 0.270 56.675 56.400 0.009 0.000 0.912 258 E CB 0.608 30.312 29.700 0.007 0.000 0.907 258 E HN 0.213 nan 8.360 nan 0.000 0.494 259 E N -0.303 119.914 120.200 0.027 0.000 2.539 259 E HA 0.106 4.447 4.350 -0.015 0.000 0.215 259 E C 0.927 177.563 176.600 0.059 0.000 0.965 259 E CA 0.456 56.883 56.400 0.046 0.000 1.019 259 E CB 1.371 31.105 29.700 0.058 0.000 1.059 259 E HN 0.268 nan 8.360 nan 0.000 0.496 260 G N 2.201 111.026 108.800 0.042 0.000 2.198 260 G HA2 -0.281 3.669 3.960 -0.015 0.000 0.260 260 G HA3 -0.281 3.669 3.960 -0.015 0.000 0.260 260 G C 0.119 175.058 174.900 0.066 0.000 1.025 260 G CA 0.357 45.483 45.100 0.044 0.000 0.769 260 G HN 0.206 nan 8.290 nan 0.000 0.507 261 L N 0.263 121.528 121.223 0.070 0.000 2.313 261 L HA 0.475 4.805 4.340 -0.015 0.000 0.273 261 L C 0.250 177.116 176.870 -0.006 0.000 1.028 261 L CA -1.078 53.834 54.840 0.120 0.000 0.871 261 L CB 1.345 43.530 42.059 0.210 0.000 1.242 261 L HN 0.124 nan 8.230 nan 0.000 0.434 262 L N 6.188 127.311 121.223 -0.166 0.000 2.312 262 L HA 0.407 4.738 4.340 -0.015 0.000 0.287 262 L C -0.049 176.569 176.870 -0.420 0.000 1.091 262 L CA -0.001 54.626 54.840 -0.356 0.000 0.846 262 L CB 0.731 42.445 42.059 -0.574 0.000 1.219 262 L HN 0.340 nan 8.230 nan 0.000 0.439 263 V N 2.167 121.963 119.914 -0.196 0.000 3.046 263 V HA 0.977 5.088 4.120 -0.015 0.000 0.316 263 V C 0.630 176.608 176.094 -0.193 0.000 1.104 263 V CA -0.362 61.898 62.300 -0.067 0.000 1.006 263 V CB 1.005 32.881 31.823 0.088 0.000 1.058 263 V HN 0.703 nan 8.190 nan 0.000 0.440 264 G N 0.048 108.714 108.800 -0.222 0.000 2.651 264 G HA2 0.355 4.306 3.960 -0.015 0.000 0.260 264 G HA3 0.355 4.306 3.960 -0.015 0.000 0.260 264 G C 0.474 175.067 174.900 -0.511 0.000 1.216 264 G CA 0.141 44.820 45.100 -0.702 0.000 0.913 264 G HN 1.041 nan 8.290 nan 0.000 0.535 265 I N 0.710 120.880 120.570 -0.667 0.000 2.264 265 I HA -0.200 3.961 4.170 -0.015 0.000 0.248 265 I C 2.914 178.942 176.117 -0.149 0.000 1.111 265 I CA 2.355 63.477 61.300 -0.296 0.000 1.382 265 I CB -0.299 37.582 38.000 -0.197 0.000 1.060 265 I HN 0.514 nan 8.210 nan 0.000 0.418 266 S N -1.108 114.519 115.700 -0.121 0.000 2.419 266 S HA -0.135 4.326 4.470 -0.015 0.000 0.233 266 S C 2.056 176.638 174.600 -0.030 0.000 1.016 266 S CA 1.361 59.540 58.200 -0.035 0.000 0.974 266 S CB -0.837 62.372 63.200 0.016 0.000 0.786 266 S HN 0.478 nan 8.310 nan 0.000 0.492 267 S N 1.700 117.375 115.700 -0.042 0.000 2.383 267 S HA 0.098 4.559 4.470 -0.015 0.000 0.227 267 S C 2.146 176.735 174.600 -0.019 0.000 1.026 267 S CA 0.966 59.161 58.200 -0.008 0.000 0.981 267 S CB -1.135 62.078 63.200 0.023 0.000 0.818 267 S HN 0.766 nan 8.310 nan 0.000 0.472 268 G N 1.622 110.393 108.800 -0.049 0.000 2.446 268 G HA2 -0.148 3.803 3.960 -0.015 0.000 0.217 268 G HA3 -0.148 3.803 3.960 -0.015 0.000 0.217 268 G C 1.578 176.460 174.900 -0.029 0.000 1.168 268 G CA 1.033 46.109 45.100 -0.040 0.000 0.771 268 G HN 0.576 nan 8.290 nan 0.000 0.551 269 A N 1.200 124.001 122.820 -0.032 0.000 1.877 269 A HA 0.234 4.545 4.320 -0.015 0.000 0.216 269 A C 2.852 180.424 177.584 -0.020 0.000 1.186 269 A CA 2.446 54.467 52.037 -0.026 0.000 0.620 269 A CB -0.912 18.070 19.000 -0.030 0.000 0.822 269 A HN 0.884 nan 8.150 nan 0.000 0.443 270 A N -1.091 121.721 122.820 -0.014 0.000 1.933 270 A HA -0.098 4.213 4.320 -0.015 0.000 0.218 270 A C 2.286 179.867 177.584 -0.005 0.000 1.175 270 A CA 2.337 54.370 52.037 -0.006 0.000 0.628 270 A CB -1.206 17.796 19.000 0.002 0.000 0.814 270 A HN 0.446 nan 8.150 nan 0.000 0.444 271 T N -0.508 114.044 114.554 -0.004 0.000 2.857 271 T HA -0.060 4.281 4.350 -0.015 0.000 0.266 271 T C 1.866 176.562 174.700 -0.007 0.000 1.048 271 T CA 1.226 63.325 62.100 -0.002 0.000 1.139 271 T CB -0.346 68.524 68.868 0.003 0.000 0.874 271 T HN 0.154 nan 8.240 nan 0.000 0.455 272 V N 1.965 121.873 119.914 -0.011 0.000 2.252 272 V HA -0.247 3.863 4.120 -0.015 0.000 0.249 272 V C 2.914 179.001 176.094 -0.012 0.000 1.056 272 V CA 1.974 64.267 62.300 -0.012 0.000 1.022 272 V CB -1.237 30.576 31.823 -0.015 0.000 0.641 272 V HN 0.545 nan 8.190 nan 0.000 0.445 273 A N -0.217 122.596 122.820 -0.013 0.000 1.877 273 A HA -0.119 4.192 4.320 -0.015 0.000 0.216 273 A C 2.435 180.011 177.584 -0.013 0.000 1.186 273 A CA 2.180 54.209 52.037 -0.013 0.000 0.620 273 A CB -0.881 18.111 19.000 -0.012 0.000 0.822 273 A HN 0.605 nan 8.150 nan 0.000 0.443 274 A N -0.330 122.483 122.820 -0.012 0.000 1.908 274 A HA -0.086 4.225 4.320 -0.015 0.000 0.218 274 A C 2.184 179.760 177.584 -0.014 0.000 1.181 274 A CA 1.578 53.607 52.037 -0.014 0.000 0.627 274 A CB -0.634 18.360 19.000 -0.011 0.000 0.818 274 A HN 0.480 nan 8.150 nan 0.000 0.445 275 L N -0.911 120.305 121.223 -0.011 0.000 2.046 275 L HA -0.275 4.056 4.340 -0.015 0.000 0.208 275 L C 2.958 179.821 176.870 -0.012 0.000 1.077 275 L CA 1.717 56.551 54.840 -0.010 0.000 0.747 275 L CB -0.528 41.526 42.059 -0.008 0.000 0.896 275 L HN 0.503 nan 8.230 nan 0.000 0.432 276 Q N -0.813 118.980 119.800 -0.012 0.000 2.020 276 Q HA -0.190 4.141 4.340 -0.015 0.000 0.202 276 Q C 2.326 178.317 176.000 -0.014 0.000 0.982 276 Q CA 1.655 57.451 55.803 -0.012 0.000 0.838 276 Q CB -0.254 28.477 28.738 -0.012 0.000 0.899 276 Q HN 0.341 nan 8.270 nan 0.000 0.423 277 V N 1.065 120.969 119.914 -0.016 0.000 2.407 277 V HA -0.266 3.845 4.120 -0.015 0.000 0.248 277 V C 2.180 178.262 176.094 -0.021 0.000 1.055 277 V CA 1.757 64.046 62.300 -0.020 0.000 1.049 277 V CB -0.913 30.894 31.823 -0.026 0.000 0.662 277 V HN 0.394 nan 8.190 nan 0.000 0.455 278 A N -0.259 122.549 122.820 -0.020 0.000 2.121 278 A HA -0.134 4.177 4.320 -0.015 0.000 0.218 278 A C 2.278 179.852 177.584 -0.016 0.000 1.154 278 A CA 1.163 53.188 52.037 -0.019 0.000 0.679 278 A CB -0.413 18.576 19.000 -0.017 0.000 0.795 278 A HN 0.549 nan 8.150 nan 0.000 0.458 279 R N -0.628 119.864 120.500 -0.014 0.000 2.297 279 R HA 0.110 4.441 4.340 -0.015 0.000 0.197 279 R C 0.062 176.355 176.300 -0.012 0.000 0.943 279 R CA -0.077 56.016 56.100 -0.012 0.000 1.038 279 R CB 0.124 30.419 30.300 -0.010 0.000 0.957 279 R HN 0.356 nan 8.270 nan 0.000 0.484 280 R N 1.268 121.760 120.500 -0.013 0.000 2.316 280 R HA 0.066 4.397 4.340 -0.015 0.000 0.314 280 R C -1.845 174.447 176.300 -0.013 0.000 1.069 280 R CA -1.570 54.523 56.100 -0.012 0.000 0.959 280 R CB 0.482 30.774 30.300 -0.014 0.000 0.987 280 R HN -0.096 nan 8.270 nan 0.000 0.446 281 P HA -0.261 nan 4.420 nan 0.000 0.217 281 P C 0.888 178.181 177.300 -0.011 0.000 1.148 281 P CA 1.225 64.319 63.100 -0.010 0.000 0.828 281 P CB 0.174 31.869 31.700 -0.008 0.000 0.783 282 E N -0.929 119.265 120.200 -0.011 0.000 2.338 282 E HA -0.147 4.194 4.350 -0.015 0.000 0.197 282 E C 0.708 177.299 176.600 -0.016 0.000 1.007 282 E CA 1.029 57.422 56.400 -0.012 0.000 0.849 282 E CB -0.930 28.764 29.700 -0.011 0.000 0.774 282 E HN 0.276 nan 8.360 nan 0.000 0.506 283 N N 1.155 119.844 118.700 -0.018 0.000 2.270 283 N HA 0.153 4.884 4.740 -0.015 0.000 0.198 283 N C -0.053 175.444 175.510 -0.022 0.000 1.117 283 N CA 0.501 53.538 53.050 -0.023 0.000 0.845 283 N CB 0.593 39.064 38.487 -0.027 0.000 0.980 283 N HN 0.218 nan 8.380 nan 0.000 0.486 284 A N 0.143 122.952 122.820 -0.018 0.000 2.567 284 A HA 0.401 4.712 4.320 -0.015 0.000 0.240 284 A C 1.519 179.091 177.584 -0.020 0.000 1.053 284 A CA 0.863 52.890 52.037 -0.017 0.000 0.755 284 A CB -0.422 18.569 19.000 -0.014 0.000 0.978 284 A HN 0.462 nan 8.150 nan 0.000 0.507 285 G N 1.897 110.684 108.800 -0.021 0.000 2.205 285 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.261 285 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.261 285 G C 0.430 175.312 174.900 -0.029 0.000 0.980 285 G CA 0.840 45.926 45.100 -0.024 0.000 0.632 285 G HN 0.875 nan 8.290 nan 0.000 0.533 286 K N -0.393 119.988 120.400 -0.032 0.000 2.138 286 K HA 0.568 4.879 4.320 -0.015 0.000 0.251 286 K C -0.302 176.272 176.600 -0.044 0.000 1.015 286 K CA -0.637 55.627 56.287 -0.040 0.000 0.917 286 K CB 1.137 33.612 32.500 -0.042 0.000 1.021 286 K HN 0.164 nan 8.250 nan 0.000 0.485 287 L N 3.073 124.264 121.223 -0.053 0.000 2.280 287 L HA 0.388 4.719 4.340 -0.015 0.000 0.287 287 L C -1.077 175.757 176.870 -0.061 0.000 1.023 287 L CA -0.093 54.714 54.840 -0.055 0.000 0.819 287 L CB 0.646 42.666 42.059 -0.065 0.000 1.212 287 L HN 0.448 nan 8.230 nan 0.000 0.420 288 I N 5.661 126.200 120.570 -0.052 0.000 2.354 288 I HA 0.384 4.545 4.170 -0.015 0.000 0.292 288 I C -0.604 175.489 176.117 -0.040 0.000 0.989 288 I CA -0.785 60.483 61.300 -0.054 0.000 1.188 288 I CB 1.795 39.768 38.000 -0.044 0.000 1.342 288 I HN 0.235 nan 8.210 nan 0.000 0.457 289 V N 7.398 127.288 119.914 -0.039 0.000 2.370 289 V HA 0.316 4.427 4.120 -0.015 0.000 0.283 289 V C -0.185 175.904 176.094 -0.008 0.000 1.023 289 V CA -0.664 61.625 62.300 -0.018 0.000 0.857 289 V CB 1.969 33.789 31.823 -0.005 0.000 0.985 289 V HN 0.463 nan 8.190 nan 0.000 0.443 290 V N 6.965 126.878 119.914 -0.001 0.000 2.417 290 V HA 0.513 4.624 4.120 -0.015 0.000 0.291 290 V C -0.169 175.933 176.094 0.014 0.000 1.024 290 V CA -0.301 62.002 62.300 0.006 0.000 0.861 290 V CB 2.105 33.930 31.823 0.004 0.000 0.985 290 V HN 0.633 nan 8.190 nan 0.000 0.436 291 V N 8.223 128.148 119.914 0.018 0.000 2.488 291 V HA 0.318 4.429 4.120 -0.015 0.000 0.277 291 V C 0.206 176.317 176.094 0.028 0.000 1.046 291 V CA -0.268 62.045 62.300 0.021 0.000 0.986 291 V CB 1.161 32.995 31.823 0.018 0.000 0.989 291 V HN 0.660 nan 8.190 nan 0.000 0.475 292 L N 7.607 128.852 121.223 0.036 0.000 2.297 292 L HA 0.312 4.643 4.340 -0.015 0.000 0.277 292 L C -1.739 175.185 176.870 0.090 0.000 1.040 292 L CA -1.510 53.369 54.840 0.065 0.000 0.867 292 L CB 1.460 43.574 42.059 0.091 0.000 1.244 292 L HN 0.447 nan 8.230 nan 0.000 0.433 293 P HA -0.115 nan 4.420 nan 0.000 0.220 293 P C -0.387 177.016 177.300 0.171 0.000 1.148 293 P CA 1.155 64.321 63.100 0.110 0.000 0.803 293 P CB 0.176 31.931 31.700 0.091 0.000 0.782 294 D N -3.487 117.048 120.400 0.224 0.000 2.692 294 D HA 0.142 4.773 4.640 -0.015 0.000 0.303 294 D C -1.283 175.269 176.300 0.421 0.000 1.278 294 D CA -0.941 53.252 54.000 0.321 0.000 0.852 294 D CB 0.068 41.048 40.800 0.300 0.000 1.375 294 D HN -0.246 nan 8.370 nan 0.000 0.453 295 F N 0.122 120.208 119.950 0.227 0.000 2.375 295 F HA 0.580 5.095 4.527 -0.021 0.000 0.333 295 F C 1.540 177.418 175.800 0.129 0.000 1.104 295 F CA 0.074 58.113 58.000 0.064 0.000 1.149 295 F CB 1.804 40.787 39.000 -0.029 0.000 1.190 295 F HN 0.501 nan 8.300 nan 0.000 0.533 296 G N 2.193 110.709 108.800 -0.474 0.000 2.777 296 G HA2 -0.086 3.865 3.960 -0.015 0.000 0.211 296 G HA3 -0.086 3.865 3.960 -0.015 0.000 0.211 296 G C 1.184 176.004 174.900 -0.133 0.000 1.149 296 G CA 0.293 45.255 45.100 -0.230 0.000 0.785 296 G HN 0.742 nan 8.290 nan 0.000 0.536 297 E N 0.629 120.591 120.200 -0.397 0.000 2.153 297 E HA -0.112 4.229 4.350 -0.015 0.000 0.194 297 E C 2.421 179.008 176.600 -0.020 0.000 0.988 297 E CA 0.521 56.807 56.400 -0.189 0.000 0.811 297 E CB -0.046 29.596 29.700 -0.098 0.000 0.746 297 E HN 0.337 nan 8.360 nan 0.000 0.466 298 R N -0.955 119.556 120.500 0.019 0.000 2.237 298 R HA -0.121 4.210 4.340 -0.015 0.000 0.219 298 R C 1.122 177.288 176.300 -0.224 0.000 1.080 298 R CA 1.032 57.063 56.100 -0.115 0.000 0.995 298 R CB -0.004 30.163 30.300 -0.221 0.000 0.875 298 R HN 0.339 nan 8.270 nan 0.000 0.462 299 Y N -0.593 119.680 120.300 -0.045 0.000 2.457 299 Y HA 0.090 4.638 4.550 -0.004 0.000 0.263 299 Y C 0.514 176.388 175.900 -0.044 0.000 1.164 299 Y CA -0.613 57.465 58.100 -0.037 0.000 1.274 299 Y CB 0.362 38.797 38.460 -0.042 0.000 1.097 299 Y HN -0.089 nan 8.280 nan 0.000 0.523 300 L N 0.000 121.260 121.223 0.062 0.000 2.949 300 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 300 L CA 0.000 54.853 54.840 0.021 0.000 0.813 300 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502