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 3mqt_1_R DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXSE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.573 177.584 -0.018 0.000 1.274 5 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 5 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 6 N N 0.259 118.950 118.700 -0.015 0.000 2.424 6 N HA 0.462 5.202 4.740 -0.000 0.000 0.257 6 N C 0.007 175.515 175.510 -0.004 0.000 1.250 6 N CA -0.149 52.892 53.050 -0.014 0.000 0.946 6 N CB 0.344 38.824 38.487 -0.013 0.000 1.175 6 N HN 0.625 nan 8.380 nan 0.000 0.477 7 I N 0.821 121.390 120.570 -0.001 0.000 2.588 7 I HA -0.050 4.120 4.170 -0.000 0.000 0.283 7 I C 1.398 177.522 176.117 0.012 0.000 1.119 7 I CA -0.062 61.246 61.300 0.013 0.000 1.419 7 I CB 0.744 38.757 38.000 0.020 0.000 1.394 7 I HN 0.215 nan 8.210 nan 0.000 0.562 8 V N 3.910 123.834 119.914 0.017 0.000 3.048 8 V HA 0.082 4.202 4.120 -0.000 0.000 0.241 8 V C 0.459 176.560 176.094 0.012 0.000 1.129 8 V CA 0.928 63.234 62.300 0.011 0.000 1.128 8 V CB 0.706 32.533 31.823 0.008 0.000 0.849 8 V HN 0.896 nan 8.190 nan 0.000 0.475 9 S N -1.207 114.505 115.700 0.019 0.000 2.556 9 S HA 0.762 5.232 4.470 -0.000 0.000 0.271 9 S C -1.318 173.307 174.600 0.042 0.000 1.135 9 S CA -0.604 57.608 58.200 0.020 0.000 0.858 9 S CB 2.364 65.564 63.200 0.000 0.000 1.114 9 S HN -0.110 nan 8.310 nan 0.000 0.468 10 V N 1.326 121.278 119.914 0.063 0.000 2.588 10 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 10 V C -0.639 175.542 176.094 0.144 0.000 1.042 10 V CA -0.412 61.958 62.300 0.117 0.000 0.877 10 V CB 1.587 33.512 31.823 0.170 0.000 0.996 10 V HN 1.013 nan 8.190 nan 0.000 0.425 11 E N 3.393 123.686 120.200 0.155 0.000 2.218 11 E HA 0.505 4.854 4.350 -0.000 0.000 0.263 11 E C -1.662 175.107 176.600 0.283 0.000 0.879 11 E CA -0.531 55.970 56.400 0.168 0.000 0.762 11 E CB 1.538 31.253 29.700 0.025 0.000 1.166 11 E HN 0.591 nan 8.360 nan 0.000 0.415 12 F N 4.994 124.968 119.950 0.041 0.000 2.391 12 F HA 0.388 4.915 4.527 -0.000 0.000 0.359 12 F C 0.184 176.018 175.800 0.056 0.000 1.122 12 F CA -0.696 57.343 58.000 0.065 0.000 1.120 12 F CB 0.786 39.838 39.000 0.087 0.000 1.142 12 F HN 0.312 nan 8.300 nan 0.000 0.483 13 I N 6.386 127.059 120.570 0.172 0.000 2.371 13 I HA 0.259 4.429 4.170 -0.000 0.000 0.282 13 I C -2.412 173.776 176.117 0.118 0.000 1.031 13 I CA -2.290 59.088 61.300 0.131 0.000 1.180 13 I CB 1.037 39.109 38.000 0.120 0.000 1.336 13 I HN 0.266 nan 8.210 nan 0.000 0.467 14 P HA 0.035 nan 4.420 nan 0.000 0.267 14 P C -0.639 176.706 177.300 0.076 0.000 1.209 14 P CA 0.032 63.194 63.100 0.102 0.000 0.763 14 P CB 0.601 32.357 31.700 0.094 0.000 0.816 15 V N 4.931 124.890 119.914 0.074 0.000 2.304 15 V HA 0.320 4.439 4.120 -0.000 0.000 0.278 15 V C 0.055 176.189 176.094 0.066 0.000 1.018 15 V CA -0.336 62.000 62.300 0.061 0.000 0.814 15 V CB 0.880 32.748 31.823 0.076 0.000 1.021 15 V HN 0.520 nan 8.190 nan 0.000 0.440 16 N N 3.887 122.617 118.700 0.049 0.000 2.483 16 N HA 0.519 5.259 4.740 -0.000 0.000 0.267 16 N C -1.495 174.042 175.510 0.045 0.000 0.998 16 N CA -0.071 53.012 53.050 0.055 0.000 0.918 16 N CB 2.224 40.741 38.487 0.051 0.000 1.215 16 N HN 0.375 nan 8.380 nan 0.000 0.500 17 V N 2.256 122.212 119.914 0.069 0.000 2.443 17 V HA 0.654 4.774 4.120 -0.000 0.000 0.293 17 V C 0.182 176.322 176.094 0.075 0.000 1.021 17 V CA -0.750 61.592 62.300 0.071 0.000 0.848 17 V CB 1.189 33.087 31.823 0.126 0.000 0.998 17 V HN 0.732 nan 8.190 nan 0.000 0.424 24 E N 0.585 120.871 120.200 0.143 0.000 2.416 24 E HA 0.709 5.059 4.350 -0.000 0.000 0.273 24 E C -1.033 175.641 176.600 0.124 0.000 0.935 24 E CA -1.142 55.353 56.400 0.158 0.000 0.784 24 E CB 1.929 31.735 29.700 0.177 0.000 1.301 24 E HN 0.755 nan 8.360 nan 0.000 0.454 25 N N -0.361 118.408 118.700 0.115 0.000 2.284 25 N HA 0.578 5.318 4.740 -0.000 0.000 0.289 25 N C -1.385 174.176 175.510 0.086 0.000 1.179 25 N CA -0.541 52.567 53.050 0.097 0.000 0.774 25 N CB 2.529 41.070 38.487 0.089 0.000 1.548 25 N HN 0.383 nan 8.380 nan 0.000 0.473 26 T N -0.582 114.019 114.554 0.078 0.000 2.792 26 T HA 0.559 4.909 4.350 -0.000 0.000 0.303 26 T C -1.894 172.848 174.700 0.071 0.000 1.310 26 T CA -0.568 61.571 62.100 0.064 0.000 1.007 26 T CB 1.073 69.968 68.868 0.044 0.000 1.335 26 T HN 0.353 nan 8.240 nan 0.000 0.504 27 V N 3.376 123.326 119.914 0.059 0.000 2.350 27 V HA 0.507 4.626 4.120 -0.000 0.000 0.285 27 V C 0.123 176.210 176.094 -0.011 0.000 1.014 27 V CA -0.772 61.563 62.300 0.058 0.000 0.831 27 V CB 0.970 32.854 31.823 0.102 0.000 1.000 27 V HN 0.719 nan 8.190 nan 0.000 0.433 28 I N 4.770 125.347 120.570 0.012 0.000 2.496 28 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 28 I C -0.134 175.924 176.117 -0.098 0.000 1.080 28 I CA -0.162 61.133 61.300 -0.008 0.000 1.404 28 I CB 1.372 39.418 38.000 0.076 0.000 1.403 28 I HN 0.301 nan 8.210 nan 0.000 0.539 29 V N 7.223 127.034 119.914 -0.171 0.000 2.350 29 V HA 0.256 4.376 4.120 -0.000 0.000 0.276 29 V C 0.103 176.165 176.094 -0.054 0.000 1.028 29 V CA -0.653 61.495 62.300 -0.255 0.000 0.860 29 V CB 1.164 32.734 31.823 -0.421 0.000 0.990 29 V HN 0.629 nan 8.190 nan 0.000 0.453 30 K N 4.629 125.017 120.400 -0.020 0.000 2.339 30 K HA 0.653 4.973 4.320 -0.000 0.000 0.264 30 K C -1.475 175.140 176.600 0.026 0.000 0.986 30 K CA -0.463 55.823 56.287 -0.003 0.000 0.866 30 K CB 1.718 34.131 32.500 -0.144 0.000 1.103 30 K HN 0.480 nan 8.250 nan 0.000 0.441 31 V N 4.084 124.052 119.914 0.089 0.000 2.357 31 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 31 V C -0.423 175.745 176.094 0.122 0.000 1.018 31 V CA -0.598 61.760 62.300 0.097 0.000 0.841 31 V CB 1.562 33.448 31.823 0.105 0.000 0.991 31 V HN 0.832 nan 8.190 nan 0.000 0.437 32 T N 4.133 118.738 114.554 0.085 0.000 2.823 32 T HA 0.492 4.842 4.350 -0.000 0.000 0.279 32 T C -0.405 174.333 174.700 0.064 0.000 0.998 32 T CA -0.592 61.567 62.100 0.099 0.000 0.994 32 T CB 1.595 70.495 68.868 0.053 0.000 0.960 32 T HN 0.886 nan 8.240 nan 0.000 0.448 33 D N 0.949 121.386 120.400 0.062 0.000 2.478 33 D HA 0.242 4.882 4.640 -0.000 0.000 0.263 33 D C 0.983 177.298 176.300 0.025 0.000 1.153 33 D CA -0.776 53.243 54.000 0.033 0.000 1.038 33 D CB 0.614 41.426 40.800 0.021 0.000 1.120 33 D HN 0.445 nan 8.370 nan 0.000 0.564 34 E N -1.127 119.081 120.200 0.013 0.000 2.160 34 E HA -0.137 4.212 4.350 -0.000 0.000 0.195 34 E C 0.916 177.523 176.600 0.012 0.000 0.991 34 E CA 0.908 57.313 56.400 0.009 0.000 0.810 34 E CB -0.037 29.665 29.700 0.002 0.000 0.742 34 E HN 0.358 nan 8.360 nan 0.000 0.466 35 N N -0.600 118.109 118.700 0.014 0.000 2.398 35 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 35 N C 0.952 176.479 175.510 0.028 0.000 1.122 35 N CA 0.897 53.956 53.050 0.015 0.000 0.866 35 N CB 1.247 39.739 38.487 0.008 0.000 0.970 35 N HN 0.260 nan 8.380 nan 0.000 0.462 36 G N 0.286 109.111 108.800 0.041 0.000 2.179 36 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 36 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 36 G C 0.129 175.097 174.900 0.113 0.000 0.977 36 G CA 0.213 45.356 45.100 0.071 0.000 0.641 36 G HN 0.199 nan 8.290 nan 0.000 0.533 37 V N 1.083 121.034 119.914 0.061 0.000 2.715 37 V HA 0.575 4.694 4.120 -0.000 0.000 0.299 37 V C 0.365 176.507 176.094 0.081 0.000 1.054 37 V CA 0.427 62.731 62.300 0.007 0.000 1.077 37 V CB 0.573 32.373 31.823 -0.037 0.000 0.972 37 V HN 0.702 nan 8.190 nan 0.000 0.484 38 Y N 1.443 121.759 120.300 0.028 0.000 2.581 38 Y HA 0.913 5.463 4.550 -0.000 0.000 0.345 38 Y C -0.008 175.921 175.900 0.049 0.000 1.036 38 Y CA -1.157 56.961 58.100 0.030 0.000 1.042 38 Y CB 1.721 40.192 38.460 0.018 0.000 1.289 38 Y HN 0.723 nan 8.280 nan 0.000 0.471 39 G N 1.718 110.678 108.800 0.266 0.000 2.498 39 G HA2 0.671 4.631 3.960 -0.000 0.000 0.312 39 G HA3 0.671 4.631 3.960 -0.000 0.000 0.312 39 G C -1.937 173.124 174.900 0.268 0.000 1.230 39 G CA -1.251 43.972 45.100 0.204 0.000 0.968 39 G HN 0.752 nan 8.290 nan 0.000 0.481 40 L N 0.644 121.996 121.223 0.215 0.000 2.346 40 L HA 0.814 5.154 4.340 -0.000 0.000 0.274 40 L C 0.677 177.604 176.870 0.094 0.000 1.007 40 L CA -0.693 54.248 54.840 0.169 0.000 0.818 40 L CB 2.196 44.372 42.059 0.195 0.000 1.284 40 L HN 0.742 nan 8.230 nan 0.000 0.424 41 G N 1.253 110.082 108.800 0.048 0.000 2.949 41 G HA2 0.752 4.712 3.960 -0.000 0.000 0.285 41 G HA3 0.752 4.712 3.960 -0.000 0.000 0.285 41 G C -1.751 173.132 174.900 -0.030 0.000 1.395 41 G CA -0.404 44.705 45.100 0.015 0.000 0.901 41 G HN 0.628 nan 8.290 nan 0.000 0.519 42 E N -1.369 118.809 120.200 -0.037 0.000 2.356 42 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 42 E C -0.924 175.650 176.600 -0.043 0.000 0.904 42 E CA -1.174 55.192 56.400 -0.057 0.000 0.757 42 E CB 2.308 31.990 29.700 -0.030 0.000 1.232 42 E HN 0.726 nan 8.360 nan 0.000 0.442 43 A N 2.298 125.086 122.820 -0.054 0.000 2.317 43 A HA 0.398 4.718 4.320 -0.000 0.000 0.327 43 A C -0.547 177.067 177.584 0.050 0.000 1.178 43 A CA -0.685 51.371 52.037 0.032 0.000 0.817 43 A CB 1.203 20.253 19.000 0.084 0.000 1.189 43 A HN 0.708 nan 8.150 nan 0.000 0.489 44 D N 0.491 120.881 120.400 -0.017 0.000 2.363 44 D HA 0.509 5.149 4.640 -0.000 0.000 0.240 44 D C 0.695 177.054 176.300 0.098 0.000 1.236 44 D CA 1.736 55.657 54.000 -0.132 0.000 0.927 44 D CB 0.849 41.306 40.800 -0.572 0.000 1.150 44 D HN 1.387 nan 8.370 nan 0.000 0.458 45 G N 0.458 109.321 108.800 0.105 0.000 2.515 45 G HA2 0.014 3.974 3.960 -0.000 0.000 0.686 45 G HA3 0.014 3.974 3.960 -0.000 0.000 0.686 45 G C -2.883 172.118 174.900 0.169 0.000 1.274 45 G CA -0.867 44.400 45.100 0.280 0.000 0.874 45 G HN 0.489 nan 8.290 nan 0.000 0.631 46 P HA 0.307 nan 4.420 nan 0.000 0.271 46 P C -1.990 175.383 177.300 0.122 0.000 1.226 46 P CA -1.298 61.870 63.100 0.114 0.000 0.765 46 P CB 0.839 32.595 31.700 0.093 0.000 0.835 47 P HA -0.173 nan 4.420 nan 0.000 0.215 47 P C 1.338 178.717 177.300 0.132 0.000 1.153 47 P CA 1.603 64.781 63.100 0.130 0.000 0.853 47 P CB 0.033 31.797 31.700 0.106 0.000 0.788 48 E N -1.182 119.079 120.200 0.101 0.000 2.150 48 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 48 E C 2.164 178.819 176.600 0.092 0.000 0.985 48 E CA 0.752 57.205 56.400 0.088 0.000 0.814 48 E CB -1.299 28.440 29.700 0.066 0.000 0.752 48 E HN 0.253 nan 8.360 nan 0.000 0.466 49 C N 0.801 120.159 119.300 0.097 0.000 2.457 49 C HA -0.068 4.392 4.460 -0.000 0.000 0.278 49 C C 2.525 177.592 174.990 0.129 0.000 1.309 49 C CA 0.453 59.529 59.018 0.098 0.000 1.735 49 C CB -0.670 27.120 27.740 0.084 0.000 1.992 49 C HN 0.295 nan 8.230 nan 0.000 0.493 50 M N 0.946 120.640 119.600 0.158 0.000 2.175 50 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 50 M C 2.148 178.554 176.300 0.177 0.000 1.063 50 M CA 1.460 56.887 55.300 0.212 0.000 1.119 50 M CB -1.581 31.212 32.600 0.321 0.000 1.377 50 M HN 0.503 nan 8.290 nan 0.000 0.415 51 K N 0.359 120.860 120.400 0.168 0.000 2.026 51 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 51 K C 2.004 178.603 176.600 -0.002 0.000 1.048 51 K CA 1.597 57.936 56.287 0.087 0.000 0.929 51 K CB -0.052 32.519 32.500 0.119 0.000 0.713 51 K HN 0.215 nan 8.250 nan 0.000 0.439 52 A N 0.898 123.741 122.820 0.037 0.000 1.917 52 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 52 A C 2.032 179.605 177.584 -0.018 0.000 1.182 52 A CA 1.640 53.683 52.037 0.010 0.000 0.633 52 A CB -0.945 18.077 19.000 0.036 0.000 0.819 52 A HN 0.539 nan 8.150 nan 0.000 0.448 53 F N 1.861 121.742 119.950 -0.115 0.000 2.126 53 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 53 F C 2.740 178.390 175.800 -0.251 0.000 1.096 53 F CA 2.158 60.069 58.000 -0.148 0.000 1.255 53 F CB -0.194 38.735 39.000 -0.119 0.000 0.997 53 F HN 0.328 nan 8.300 nan 0.000 0.479 54 S N -0.953 114.590 115.700 -0.262 0.000 2.507 54 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 54 S C 1.291 175.701 174.600 -0.316 0.000 0.988 54 S CA 1.275 59.167 58.200 -0.513 0.000 0.944 54 S CB -0.523 62.002 63.200 -1.125 0.000 0.762 54 S HN 0.646 nan 8.310 nan 0.000 0.526 55 E N 1.042 121.103 120.200 -0.231 0.000 2.558 55 E HA 0.336 4.686 4.350 -0.000 0.000 0.205 55 E C 0.365 176.870 176.600 -0.158 0.000 1.006 55 E CA -0.376 55.929 56.400 -0.157 0.000 0.961 55 E CB 0.473 30.116 29.700 -0.097 0.000 1.044 55 E HN 0.790 nan 8.360 nan 0.000 0.465 56 I N -1.002 119.434 120.570 -0.224 0.000 2.993 56 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 56 I C 0.400 176.415 176.117 -0.171 0.000 1.215 56 I CA -0.513 60.662 61.300 -0.207 0.000 1.393 56 I CB 0.683 38.504 38.000 -0.298 0.000 1.371 56 I HN -0.203 nan 8.210 nan 0.000 0.602 57 E N 3.449 123.567 120.200 -0.136 0.000 2.349 57 E HA 0.232 4.582 4.350 -0.000 0.000 0.265 57 E C -0.571 175.947 176.600 -0.137 0.000 1.064 57 E CA -0.440 55.890 56.400 -0.117 0.000 0.886 57 E CB 0.635 30.282 29.700 -0.088 0.000 1.036 57 E HN 0.588 nan 8.360 nan 0.000 0.413 58 N N 2.298 120.922 118.700 -0.127 0.000 2.441 58 N HA -0.013 4.727 4.740 -0.000 0.000 0.251 58 N C 0.188 175.615 175.510 -0.138 0.000 1.242 58 N CA 0.488 53.452 53.050 -0.144 0.000 0.898 58 N CB 0.766 39.179 38.487 -0.124 0.000 1.100 58 N HN 0.569 nan 8.380 nan 0.000 0.443 59 E N -0.109 119.981 120.200 -0.183 0.000 2.713 59 E HA 0.041 4.391 4.350 -0.000 0.000 0.201 59 E C -0.368 176.182 176.600 -0.083 0.000 0.935 59 E CA 0.135 56.455 56.400 -0.134 0.000 1.273 59 E CB 0.509 30.132 29.700 -0.129 0.000 1.221 59 E HN 0.819 nan 8.360 nan 0.000 0.547 60 H N -1.442 117.533 119.070 -0.158 0.000 2.984 60 H HA 0.362 4.918 4.556 -0.000 0.000 0.277 60 H C 0.400 175.583 175.328 -0.240 0.000 1.502 60 H CA -0.748 55.185 56.048 -0.192 0.000 1.195 60 H CB 0.971 30.613 29.762 -0.201 0.000 1.866 60 H HN -0.140 nan 8.280 nan 0.000 0.594 61 K N -0.458 119.815 120.400 -0.212 0.000 2.160 61 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 61 K C -0.064 176.160 176.600 -0.627 0.000 1.047 61 K CA 1.943 57.880 56.287 -0.583 0.000 0.930 61 K CB 0.024 31.889 32.500 -1.060 0.000 0.720 61 K HN 0.653 nan 8.250 nan 0.000 0.450 62 W N 0.559 121.929 121.300 0.117 0.000 3.123 62 W HA 0.279 4.939 4.660 -0.000 0.000 0.383 62 W C -0.259 176.206 176.519 -0.091 0.000 1.102 62 W CA -0.451 56.948 57.345 0.090 0.000 1.865 62 W CB 0.138 29.777 29.460 0.298 0.000 1.111 62 W HN -0.004 nan 8.180 nan 0.000 0.621 63 L N 2.767 123.785 121.223 -0.341 0.000 2.514 63 L HA 0.356 4.696 4.340 -0.000 0.000 0.257 63 L C -0.877 175.795 176.870 -0.330 0.000 1.101 63 L CA 0.126 54.723 54.840 -0.404 0.000 0.911 63 L CB 0.121 41.707 42.059 -0.789 0.000 1.162 63 L HN -0.218 nan 8.230 nan 0.000 0.477 64 N N 1.629 120.204 118.700 -0.209 0.000 2.312 64 N HA 0.259 4.999 4.740 -0.000 0.000 0.296 64 N C -0.917 174.479 175.510 -0.190 0.000 1.193 64 N CA -0.750 52.189 53.050 -0.185 0.000 0.773 64 N CB 2.011 40.413 38.487 -0.142 0.000 1.435 64 N HN 0.426 nan 8.380 nan 0.000 0.484 65 N N 1.597 120.187 118.700 -0.183 0.000 2.411 65 N HA -0.056 4.684 4.740 -0.000 0.000 0.261 65 N C 1.040 176.467 175.510 -0.139 0.000 1.248 65 N CA 0.106 53.039 53.050 -0.195 0.000 0.885 65 N CB 0.679 39.072 38.487 -0.157 0.000 1.062 65 N HN 0.631 nan 8.380 nan 0.000 0.471 66 I N 4.456 124.940 120.570 -0.143 0.000 2.361 66 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 66 I C 1.816 177.939 176.117 0.010 0.000 1.133 66 I CA 1.252 62.533 61.300 -0.032 0.000 1.413 66 I CB 0.126 38.161 38.000 0.058 0.000 1.073 66 I HN 0.593 nan 8.210 nan 0.000 0.424 67 K N 0.562 120.958 120.400 -0.008 0.000 2.103 67 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 67 K C 1.805 178.414 176.600 0.014 0.000 1.048 67 K CA 1.672 57.976 56.287 0.028 0.000 0.930 67 K CB -0.205 32.302 32.500 0.012 0.000 0.716 67 K HN 0.471 nan 8.250 nan 0.000 0.444 68 E N 0.400 120.590 120.200 -0.016 0.000 2.333 68 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 68 E C 1.742 178.337 176.600 -0.008 0.000 1.007 68 E CA 0.662 57.049 56.400 -0.021 0.000 0.845 68 E CB -0.024 29.650 29.700 -0.044 0.000 0.766 68 E HN 0.339 nan 8.360 nan 0.000 0.507 69 A N 0.810 123.633 122.820 0.005 0.000 2.167 69 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 69 A C 2.183 179.785 177.584 0.030 0.000 1.151 69 A CA 1.149 53.197 52.037 0.019 0.000 0.735 69 A CB -0.012 19.006 19.000 0.031 0.000 0.802 69 A HN 0.237 nan 8.150 nan 0.000 0.467 70 V N -4.263 115.672 119.914 0.034 0.000 3.431 70 V HA 0.337 4.457 4.120 -0.000 0.000 0.255 70 V C 0.466 176.574 176.094 0.024 0.000 1.403 70 V CA -0.593 61.729 62.300 0.037 0.000 1.101 70 V CB -0.506 31.354 31.823 0.061 0.000 0.891 70 V HN 0.156 nan 8.190 nan 0.000 0.446 71 I N 3.517 124.100 120.570 0.021 0.000 2.821 71 I HA 0.333 4.503 4.170 -0.000 0.000 0.294 71 I C 1.647 177.766 176.117 0.002 0.000 1.210 71 I CA 2.055 63.361 61.300 0.012 0.000 1.430 71 I CB -0.606 37.397 38.000 0.005 0.000 1.356 71 I HN 0.691 nan 8.210 nan 0.000 0.563 72 G N 5.937 114.737 108.800 -0.000 0.000 2.175 72 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 72 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 72 G C 0.445 175.339 174.900 -0.010 0.000 0.982 72 G CA -0.387 44.710 45.100 -0.006 0.000 0.641 72 G HN 0.524 nan 8.290 nan 0.000 0.527 73 R N 0.338 120.832 120.500 -0.009 0.000 2.782 73 R HA 0.565 4.905 4.340 -0.000 0.000 0.258 73 R C -0.982 175.297 176.300 -0.035 0.000 1.055 73 R CA -0.883 55.205 56.100 -0.019 0.000 1.065 73 R CB 0.678 30.970 30.300 -0.013 0.000 1.172 73 R HN 0.210 nan 8.270 nan 0.000 0.510 74 D N 1.868 122.234 120.400 -0.057 0.000 2.249 74 D HA 0.174 4.813 4.640 -0.000 0.000 0.246 74 D C -1.596 174.619 176.300 -0.142 0.000 1.114 74 D CA -2.167 51.781 54.000 -0.087 0.000 0.854 74 D CB 1.385 42.130 40.800 -0.092 0.000 1.132 74 D HN 0.096 nan 8.370 nan 0.000 0.461 75 P HA -0.020 nan 4.420 nan 0.000 0.241 75 P C 1.691 178.699 177.300 -0.487 0.000 1.191 75 P CA 0.050 63.031 63.100 -0.198 0.000 0.771 75 P CB 0.501 32.149 31.700 -0.086 0.000 0.929 76 L N 0.222 121.150 121.223 -0.492 0.000 2.201 76 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 76 L C 0.902 177.148 176.870 -1.040 0.000 1.105 76 L CA 1.288 55.669 54.840 -0.766 0.000 0.775 76 L CB -0.363 41.484 42.059 -0.354 0.000 0.913 76 L HN 0.012 nan 8.230 nan 0.000 0.440 77 E N 0.321 120.163 120.200 -0.596 0.000 2.148 77 E HA -0.039 4.310 4.350 -0.000 0.000 0.308 77 E C 0.731 177.180 176.600 -0.252 0.000 1.278 77 E CA -0.312 55.883 56.400 -0.341 0.000 1.368 77 E CB 0.053 29.661 29.700 -0.154 0.000 1.229 77 E HN 0.297 nan 8.360 nan 0.000 0.494 78 F N 0.596 120.526 119.950 -0.032 0.000 2.102 78 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 78 F C 2.380 178.242 175.800 0.103 0.000 1.105 78 F CA 1.064 59.057 58.000 -0.012 0.000 1.239 78 F CB -0.362 38.600 39.000 -0.064 0.000 0.991 78 F HN 0.192 nan 8.300 nan 0.000 0.474 79 R N 0.245 120.906 120.500 0.268 0.000 2.070 79 R HA -0.114 4.225 4.340 -0.000 0.000 0.233 79 R C 2.512 178.940 176.300 0.213 0.000 1.137 79 R CA 1.341 57.572 56.100 0.217 0.000 0.945 79 R CB -0.992 29.398 30.300 0.150 0.000 0.845 79 R HN 0.296 nan 8.270 nan 0.000 0.430 80 A N 1.290 124.194 122.820 0.139 0.000 1.908 80 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 80 A C 1.770 179.433 177.584 0.133 0.000 1.181 80 A CA 1.917 54.023 52.037 0.114 0.000 0.627 80 A CB -0.787 18.248 19.000 0.058 0.000 0.818 80 A HN 0.447 nan 8.150 nan 0.000 0.445 81 N N -2.234 116.545 118.700 0.131 0.000 2.106 81 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 81 N C 1.794 177.420 175.510 0.193 0.000 1.029 81 N CA 1.399 54.528 53.050 0.131 0.000 0.848 81 N CB -0.312 38.235 38.487 0.099 0.000 1.007 81 N HN 0.626 nan 8.380 nan 0.000 0.423 82 Y N 2.411 122.807 120.300 0.161 0.000 2.097 82 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 82 Y C 1.968 177.989 175.900 0.202 0.000 1.152 82 Y CA 1.620 59.833 58.100 0.187 0.000 1.136 82 Y CB -0.255 38.312 38.460 0.179 0.000 0.975 82 Y HN 0.051 nan 8.280 nan 0.000 0.498 83 N N 0.303 119.223 118.700 0.367 0.000 2.205 83 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 83 N C 1.945 177.581 175.510 0.211 0.000 1.015 83 N CA 1.484 54.713 53.050 0.299 0.000 0.862 83 N CB -0.476 38.167 38.487 0.260 0.000 0.986 83 N HN 0.427 nan 8.380 nan 0.000 0.429 84 R N 0.151 120.741 120.500 0.151 0.000 2.090 84 R HA 0.123 4.463 4.340 -0.000 0.000 0.228 84 R C 2.153 178.505 176.300 0.086 0.000 1.110 84 R CA 0.667 56.834 56.100 0.111 0.000 0.973 84 R CB -0.012 30.336 30.300 0.080 0.000 0.869 84 R HN 0.160 nan 8.270 nan 0.000 0.440 85 M N -0.743 118.892 119.600 0.059 0.000 2.067 85 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 85 M C 2.016 178.336 176.300 0.034 0.000 1.069 85 M CA 1.740 57.059 55.300 0.032 0.000 1.117 85 M CB -0.423 32.181 32.600 0.007 0.000 1.334 85 M HN 0.203 nan 8.290 nan 0.000 0.407 86 Y N 1.336 121.560 120.300 -0.127 0.000 2.165 86 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 86 Y C 1.958 177.909 175.900 0.084 0.000 1.155 86 Y CA 1.917 59.981 58.100 -0.060 0.000 1.164 86 Y CB -0.163 38.234 38.460 -0.106 0.000 0.978 86 Y HN 0.275 nan 8.280 nan 0.000 0.513 87 D N -1.014 119.542 120.400 0.261 0.000 2.103 87 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 87 D C 2.234 178.650 176.300 0.195 0.000 0.978 87 D CA 2.147 56.306 54.000 0.265 0.000 0.829 87 D CB -0.815 40.146 40.800 0.269 0.000 0.981 87 D HN 0.503 nan 8.370 nan 0.000 0.464 88 T N -1.650 112.963 114.554 0.099 0.000 3.113 88 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 88 T C 1.533 176.248 174.700 0.025 0.000 1.143 88 T CA 1.385 63.504 62.100 0.032 0.000 1.090 88 T CB -0.315 68.545 68.868 -0.014 0.000 0.922 88 T HN 0.145 nan 8.240 nan 0.000 0.521 89 T N -2.521 112.053 114.554 0.034 0.000 3.132 89 T HA 0.396 4.746 4.350 -0.000 0.000 0.274 89 T C 1.389 176.110 174.700 0.035 0.000 1.011 89 T CA -0.575 61.540 62.100 0.026 0.000 0.899 89 T CB 0.028 68.918 68.868 0.038 0.000 1.089 89 T HN 0.230 nan 8.240 nan 0.000 0.543 90 K N 0.462 120.893 120.400 0.052 0.000 2.089 90 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 90 K C 1.754 178.395 176.600 0.067 0.000 1.048 90 K CA 1.776 58.047 56.287 -0.027 0.000 0.926 90 K CB -0.191 32.353 32.500 0.072 0.000 0.714 90 K HN 0.516 nan 8.250 nan 0.000 0.448 91 W N 1.845 123.189 121.300 0.073 0.000 2.363 91 W HA -0.155 4.505 4.660 -0.000 0.000 0.296 91 W C 1.374 177.914 176.519 0.036 0.000 1.212 91 W CA 1.507 58.903 57.345 0.085 0.000 1.260 91 W CB 0.109 29.702 29.460 0.221 0.000 1.131 91 W HN 0.069 nan 8.180 nan 0.000 0.530 92 I N -2.456 118.230 120.570 0.193 0.000 4.018 92 I HA 0.414 4.584 4.170 -0.000 0.000 0.337 92 I C 1.048 177.232 176.117 0.113 0.000 1.327 92 I CA 0.325 61.712 61.300 0.145 0.000 1.100 92 I CB -0.370 37.749 38.000 0.199 0.000 1.025 92 I HN -0.183 nan 8.210 nan 0.000 0.396 93 G N 0.478 109.292 108.800 0.024 0.000 3.387 93 G HA2 0.455 4.415 3.960 -0.000 0.000 0.194 93 G HA3 0.455 4.415 3.960 -0.000 0.000 0.194 93 G C 0.367 175.190 174.900 -0.127 0.000 1.417 93 G CA 0.056 45.131 45.100 -0.042 0.000 0.777 93 G HN 0.215 nan 8.290 nan 0.000 0.721 94 M N -2.462 117.001 119.600 -0.229 0.000 2.839 94 M HA -0.177 4.303 4.480 -0.000 0.000 0.159 94 M C -0.116 176.262 176.300 0.130 0.000 0.680 94 M CA 1.571 56.782 55.300 -0.148 0.000 0.608 94 M CB -0.470 32.046 32.600 -0.140 0.000 2.220 94 M HN 0.443 nan 8.290 nan 0.000 0.264 95 R N -0.023 120.501 120.500 0.040 0.000 2.774 95 R HA 0.672 5.012 4.340 -0.000 0.000 0.272 95 R C 0.326 176.608 176.300 -0.030 0.000 1.000 95 R CA 0.141 56.286 56.100 0.075 0.000 0.906 95 R CB 1.223 31.566 30.300 0.071 0.000 1.227 95 R HN 0.814 nan 8.270 nan 0.000 0.468 96 G N 0.860 109.646 108.800 -0.024 0.000 2.498 96 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.245 96 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.245 96 G C 0.605 175.125 174.900 -0.632 0.000 1.204 96 G CA 0.171 45.161 45.100 -0.183 0.000 0.933 96 G HN 0.537 nan 8.290 nan 0.000 0.574 97 L N 1.276 121.969 121.223 -0.884 0.000 2.079 97 L HA 0.166 4.506 4.340 -0.000 0.000 0.210 97 L C 3.019 179.229 176.870 -1.101 0.000 1.081 97 L CA 3.057 57.020 54.840 -1.462 0.000 0.752 97 L CB -0.816 40.765 42.059 -0.797 0.000 0.896 97 L HN 1.059 nan 8.230 nan 0.000 0.433 98 G N -0.296 108.066 108.800 -0.731 0.000 2.475 98 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.220 98 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.220 98 G C 1.466 176.185 174.900 -0.302 0.000 1.125 98 G CA 1.076 45.805 45.100 -0.618 0.000 0.755 98 G HN 0.370 nan 8.290 nan 0.000 0.565 99 L N -0.215 120.890 121.223 -0.196 0.000 2.313 99 L HA 0.196 4.535 4.340 -0.000 0.000 0.214 99 L C 2.377 179.392 176.870 0.242 0.000 1.119 99 L CA 0.440 55.328 54.840 0.081 0.000 0.809 99 L CB -0.282 41.889 42.059 0.187 0.000 0.933 99 L HN 0.086 nan 8.230 nan 0.000 0.449 100 F N -0.132 119.808 119.950 -0.018 0.000 2.134 100 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 100 F C 2.550 178.393 175.800 0.072 0.000 1.097 100 F CA 0.688 58.698 58.000 0.016 0.000 1.264 100 F CB -1.727 37.264 39.000 -0.015 0.000 1.001 100 F HN 0.098 nan 8.300 nan 0.000 0.479 101 A N 0.604 123.564 122.820 0.234 0.000 1.902 101 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 101 A C 2.364 180.174 177.584 0.376 0.000 1.181 101 A CA 1.526 53.798 52.037 0.392 0.000 0.623 101 A CB -1.143 18.027 19.000 0.283 0.000 0.818 101 A HN 0.348 nan 8.150 nan 0.000 0.443 102 I N 0.000 120.725 120.570 0.257 0.000 2.226 102 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 102 I C 2.655 178.917 176.117 0.242 0.000 1.100 102 I CA 1.454 62.887 61.300 0.221 0.000 1.374 102 I CB -0.276 37.803 38.000 0.132 0.000 1.057 102 I HN 0.252 nan 8.210 nan 0.000 0.413 103 S N 0.786 116.633 115.700 0.245 0.000 2.356 103 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 103 S C 2.171 176.870 174.600 0.164 0.000 1.032 103 S CA 1.399 59.729 58.200 0.216 0.000 1.005 103 S CB -0.885 62.429 63.200 0.188 0.000 0.867 103 S HN 0.636 nan 8.310 nan 0.000 0.449 104 G N 1.790 110.662 108.800 0.120 0.000 2.446 104 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 104 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 104 G C 1.349 176.267 174.900 0.030 0.000 1.168 104 G CA 0.934 46.038 45.100 0.006 0.000 0.771 104 G HN 0.497 nan 8.290 nan 0.000 0.551 105 I N 0.561 121.194 120.570 0.104 0.000 2.252 105 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 105 I C 2.401 178.633 176.117 0.192 0.000 1.102 105 I CA 1.429 62.818 61.300 0.147 0.000 1.385 105 I CB -0.302 37.831 38.000 0.222 0.000 1.064 105 I HN 0.146 nan 8.210 nan 0.000 0.414 106 D N 0.939 121.487 120.400 0.245 0.000 2.116 106 D HA -0.287 4.353 4.640 -0.000 0.000 0.193 106 D C 2.308 178.829 176.300 0.368 0.000 0.998 106 D CA 1.608 55.808 54.000 0.333 0.000 0.836 106 D CB -0.027 41.012 40.800 0.398 0.000 0.951 106 D HN 0.196 nan 8.370 nan 0.000 0.449 107 M N -0.051 119.706 119.600 0.262 0.000 2.080 107 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 107 M C 2.108 178.535 176.300 0.211 0.000 1.068 107 M CA 2.057 57.484 55.300 0.211 0.000 1.109 107 M CB -0.146 32.515 32.600 0.101 0.000 1.342 107 M HN 0.133 nan 8.290 nan 0.000 0.405 108 A N 0.543 123.458 122.820 0.157 0.000 1.978 108 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 108 A C 1.997 179.681 177.584 0.167 0.000 1.170 108 A CA 1.576 53.698 52.037 0.141 0.000 0.636 108 A CB -1.068 17.995 19.000 0.105 0.000 0.810 108 A HN 0.641 nan 8.150 nan 0.000 0.448 109 L N -2.347 118.993 121.223 0.195 0.000 2.131 109 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 109 L C 2.505 179.499 176.870 0.208 0.000 1.092 109 L CA 1.338 56.282 54.840 0.174 0.000 0.759 109 L CB -0.662 41.504 42.059 0.178 0.000 0.903 109 L HN 0.459 nan 8.230 nan 0.000 0.435 110 Y N -0.092 120.352 120.300 0.241 0.000 2.242 110 Y HA -0.253 4.297 4.550 -0.000 0.000 0.291 110 Y C 2.451 178.397 175.900 0.078 0.000 1.137 110 Y CA 1.570 59.759 58.100 0.147 0.000 1.181 110 Y CB -0.266 38.142 38.460 -0.087 0.000 0.989 110 Y HN 0.201 nan 8.280 nan 0.000 0.527 111 D N -0.077 120.429 120.400 0.178 0.000 2.097 111 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 111 D C 2.067 178.406 176.300 0.064 0.000 0.984 111 D CA 0.892 54.940 54.000 0.081 0.000 0.826 111 D CB -0.242 40.605 40.800 0.078 0.000 0.973 111 D HN 0.192 nan 8.370 nan 0.000 0.460 112 L N 0.654 121.928 121.223 0.084 0.000 2.005 112 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 112 L C 2.212 179.099 176.870 0.029 0.000 1.072 112 L CA 2.266 57.135 54.840 0.049 0.000 0.744 112 L CB -1.261 40.836 42.059 0.063 0.000 0.895 112 L HN 0.052 nan 8.230 nan 0.000 0.433 113 A N -0.463 122.385 122.820 0.046 0.000 1.940 113 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 113 A C 2.313 179.919 177.584 0.038 0.000 1.176 113 A CA 1.696 53.743 52.037 0.018 0.000 0.631 113 A CB -1.610 17.390 19.000 -0.001 0.000 0.814 113 A HN 0.572 nan 8.150 nan 0.000 0.446 114 G N -0.609 108.229 108.800 0.064 0.000 2.408 114 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 114 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 114 G C 1.676 176.576 174.900 0.001 0.000 1.150 114 G CA 1.056 46.176 45.100 0.034 0.000 0.776 114 G HN 0.578 nan 8.290 nan 0.000 0.542 115 K N -0.046 120.347 120.400 -0.011 0.000 2.155 115 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 115 K C 2.689 179.271 176.600 -0.029 0.000 1.052 115 K CA 0.795 57.062 56.287 -0.033 0.000 0.948 115 K CB -0.093 32.366 32.500 -0.069 0.000 0.728 115 K HN 0.309 nan 8.250 nan 0.000 0.448 116 Q N 0.484 120.271 119.800 -0.022 0.000 2.050 116 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 116 Q C 1.948 177.938 176.000 -0.017 0.000 0.980 116 Q CA 1.257 57.047 55.803 -0.021 0.000 0.840 116 Q CB -0.015 28.709 28.738 -0.023 0.000 0.898 116 Q HN 0.318 nan 8.270 nan 0.000 0.424 117 L N -1.501 119.715 121.223 -0.012 0.000 2.418 117 L HA 0.143 4.483 4.340 -0.000 0.000 0.218 117 L C 1.245 178.109 176.870 -0.010 0.000 1.125 117 L CA 0.546 55.380 54.840 -0.010 0.000 0.835 117 L CB -0.100 41.956 42.059 -0.004 0.000 0.953 117 L HN 0.449 nan 8.230 nan 0.000 0.454 118 G N 1.181 109.974 108.800 -0.012 0.000 2.132 118 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.228 118 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.228 118 G C 0.113 175.005 174.900 -0.014 0.000 1.000 118 G CA 0.181 45.274 45.100 -0.011 0.000 0.693 118 G HN 0.290 nan 8.290 nan 0.000 0.515 119 V N -2.915 116.987 119.914 -0.020 0.000 2.864 119 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 119 V C -2.359 173.699 176.094 -0.060 0.000 1.073 119 V CA -2.779 59.492 62.300 -0.047 0.000 0.956 119 V CB 2.374 34.162 31.823 -0.059 0.000 1.023 119 V HN 0.059 nan 8.190 nan 0.000 0.435 120 P HA 0.211 nan 4.420 nan 0.000 0.271 120 P C 0.748 177.973 177.300 -0.125 0.000 1.216 120 P CA 0.356 63.417 63.100 -0.065 0.000 0.771 120 P CB 1.427 33.075 31.700 -0.088 0.000 0.864 121 A N 4.000 126.746 122.820 -0.123 0.000 2.032 121 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 121 A C 1.928 179.578 177.584 0.111 0.000 1.165 121 A CA 1.962 53.951 52.037 -0.080 0.000 0.645 121 A CB -1.820 16.993 19.000 -0.311 0.000 0.807 121 A HN 0.726 nan 8.150 nan 0.000 0.453 122 Y N -0.709 119.805 120.300 0.355 0.000 2.333 122 Y HA -0.017 4.533 4.550 -0.000 0.000 0.290 122 Y C 1.874 177.853 175.900 0.131 0.000 1.144 122 Y CA 1.385 59.625 58.100 0.234 0.000 1.228 122 Y CB -0.549 38.024 38.460 0.188 0.000 0.985 122 Y HN 0.178 nan 8.280 nan 0.000 0.542 123 K N 0.867 121.111 120.400 -0.261 0.000 2.097 123 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 123 K C 1.792 178.421 176.600 0.049 0.000 1.050 123 K CA 1.652 57.873 56.287 -0.111 0.000 0.938 123 K CB -0.238 32.125 32.500 -0.228 0.000 0.718 123 K HN 0.397 nan 8.250 nan 0.000 0.442 124 L N 0.205 121.483 121.223 0.092 0.000 2.478 124 L HA 0.003 4.343 4.340 -0.000 0.000 0.223 124 L C 1.755 178.744 176.870 0.198 0.000 1.140 124 L CA 0.489 55.453 54.840 0.206 0.000 0.842 124 L CB -0.178 42.068 42.059 0.311 0.000 0.953 124 L HN 0.203 nan 8.230 nan 0.000 0.452 125 M N -0.865 118.821 119.600 0.142 0.000 2.428 125 M HA 0.220 4.700 4.480 -0.000 0.000 0.239 125 M C 1.286 177.647 176.300 0.101 0.000 1.121 125 M CA 0.616 55.971 55.300 0.092 0.000 1.019 125 M CB 0.651 33.280 32.600 0.049 0.000 1.485 125 M HN 0.342 nan 8.290 nan 0.000 0.484 126 G N -0.001 108.869 108.800 0.117 0.000 2.255 126 G HA2 0.004 3.964 3.960 -0.000 0.000 0.196 126 G HA3 0.004 3.964 3.960 -0.000 0.000 0.196 126 G C 0.394 175.355 174.900 0.101 0.000 0.998 126 G CA -0.405 44.753 45.100 0.097 0.000 0.656 126 G HN 0.903 nan 8.290 nan 0.000 0.490 127 G N -0.558 108.336 108.800 0.157 0.000 2.675 127 G HA2 0.480 4.440 3.960 -0.000 0.000 0.686 127 G HA3 0.480 4.440 3.960 -0.000 0.000 0.686 127 G C 0.271 175.284 174.900 0.188 0.000 1.215 127 G CA 0.827 46.062 45.100 0.226 0.000 0.777 127 G HN 2.147 nan 8.290 nan 0.000 0.638 128 A N 0.638 123.585 122.820 0.211 0.000 2.546 128 A HA 0.537 4.857 4.320 -0.000 0.000 0.243 128 A C 1.026 178.581 177.584 -0.050 0.000 1.063 128 A CA 1.393 53.388 52.037 -0.070 0.000 0.757 128 A CB 0.300 19.134 19.000 -0.276 0.000 0.991 128 A HN 0.922 nan 8.150 nan 0.000 0.503 129 Q N 0.460 120.214 119.800 -0.077 0.000 2.093 129 Q HA 0.119 4.459 4.340 -0.000 0.000 0.217 129 Q C -0.758 175.204 176.000 -0.062 0.000 0.785 129 Q CA 0.144 55.908 55.803 -0.065 0.000 1.038 129 Q CB 0.588 29.288 28.738 -0.063 0.000 1.190 129 Q HN 0.816 nan 8.270 nan 0.000 0.468 130 K N -1.137 119.210 120.400 -0.087 0.000 2.435 130 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 130 K C 0.239 176.782 176.600 -0.094 0.000 0.954 130 K CA -0.304 55.934 56.287 -0.081 0.000 0.820 130 K CB 1.554 34.004 32.500 -0.083 0.000 1.292 130 K HN -0.096 nan 8.250 nan 0.000 0.436 131 A N 1.474 124.250 122.820 -0.073 0.000 1.933 131 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 131 A C 0.487 178.022 177.584 -0.081 0.000 1.175 131 A CA 1.442 53.438 52.037 -0.068 0.000 0.628 131 A CB -0.057 18.913 19.000 -0.049 0.000 0.814 131 A HN 0.682 nan 8.150 nan 0.000 0.444 132 Q N -2.140 117.611 119.800 -0.082 0.000 2.501 132 Q HA 0.537 4.877 4.340 -0.000 0.000 0.288 132 Q C -1.975 173.968 176.000 -0.094 0.000 1.051 132 Q CA -0.927 54.825 55.803 -0.084 0.000 0.788 132 Q CB 2.006 30.710 28.738 -0.056 0.000 1.469 132 Q HN 0.279 nan 8.270 nan 0.000 0.416 133 L N 0.963 122.125 121.223 -0.101 0.000 2.265 133 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 133 L C -1.002 175.823 176.870 -0.075 0.000 1.033 133 L CA 0.471 55.250 54.840 -0.101 0.000 0.814 133 L CB 1.303 43.284 42.059 -0.131 0.000 1.203 133 L HN 0.511 nan 8.230 nan 0.000 0.423 134 T N 6.933 121.462 114.554 -0.042 0.000 3.060 134 T HA 0.457 4.807 4.350 -0.000 0.000 0.367 134 T C -2.577 172.159 174.700 0.060 0.000 1.229 134 T CA -0.948 61.165 62.100 0.022 0.000 1.104 134 T CB 0.835 69.744 68.868 0.069 0.000 1.083 134 T HN 0.404 nan 8.240 nan 0.000 0.524 135 P HA 0.360 nan 4.420 nan 0.000 0.280 135 P C -1.001 176.054 177.300 -0.409 0.000 1.272 135 P CA -0.832 62.087 63.100 -0.301 0.000 0.819 135 P CB 0.498 31.812 31.700 -0.643 0.000 1.122 136 Y N -1.119 118.907 120.300 -0.457 0.000 2.334 136 Y HA 0.674 5.223 4.550 -0.000 0.000 0.328 136 Y C -1.088 174.517 175.900 -0.492 0.000 1.130 136 Y CA -1.338 56.418 58.100 -0.573 0.000 1.163 136 Y CB 0.309 38.391 38.460 -0.630 0.000 1.207 136 Y HN 0.051 nan 8.280 nan 0.000 0.471 137 F N 2.022 122.019 119.950 0.078 0.000 2.404 137 F HA 0.390 4.917 4.527 -0.000 0.000 0.354 137 F C 0.304 176.152 175.800 0.080 0.000 1.122 137 F CA -0.699 57.338 58.000 0.062 0.000 1.080 137 F CB 1.655 40.627 39.000 -0.047 0.000 1.131 137 F HN 0.548 nan 8.300 nan 0.000 0.471 138 T N 5.531 120.291 114.554 0.344 0.000 2.814 138 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 138 T C -0.082 174.826 174.700 0.347 0.000 0.956 138 T CA -0.236 62.082 62.100 0.363 0.000 1.123 138 T CB 0.167 69.307 68.868 0.453 0.000 0.902 138 T HN 0.315 nan 8.240 nan 0.000 0.528 139 L N 4.386 125.779 121.223 0.283 0.000 2.318 139 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 139 L C -1.061 176.088 176.870 0.465 0.000 1.008 139 L CA -0.967 54.070 54.840 0.328 0.000 0.846 139 L CB 0.851 43.046 42.059 0.227 0.000 1.220 139 L HN 0.650 nan 8.230 nan 0.000 0.423 140 Y N 6.129 126.593 120.300 0.273 0.000 2.326 140 Y HA 0.535 5.085 4.550 -0.000 0.000 0.331 140 Y C -2.356 173.642 175.900 0.164 0.000 0.962 140 Y CA -2.018 56.152 58.100 0.116 0.000 1.167 140 Y CB 1.961 40.356 38.460 -0.108 0.000 1.148 140 Y HN 0.344 nan 8.280 nan 0.000 0.463 141 P HA 0.166 nan 4.420 nan 0.000 0.281 141 P C -0.869 176.404 177.300 -0.045 0.000 1.249 141 P CA -0.541 62.397 63.100 -0.270 0.000 0.810 141 P CB 1.782 33.079 31.700 -0.672 0.000 1.008 142 S N 1.273 117.018 115.700 0.075 0.000 2.411 142 S HA 0.442 4.912 4.470 -0.000 0.000 0.304 142 S C -0.075 174.531 174.600 0.009 0.000 1.098 142 S CA -0.455 57.802 58.200 0.096 0.000 1.068 142 S CB -1.267 61.961 63.200 0.046 0.000 1.032 142 S HN 0.304 nan 8.310 nan 0.000 0.511 143 V N 2.353 122.267 119.914 -0.001 0.000 3.040 143 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 143 V C 0.164 176.263 176.094 0.008 0.000 1.115 143 V CA -1.458 60.829 62.300 -0.022 0.000 0.998 143 V CB 1.089 32.870 31.823 -0.071 0.000 1.042 143 V HN 0.789 nan 8.190 nan 0.000 0.433 144 A N 1.741 124.563 122.820 0.003 0.000 2.407 144 A HA 0.763 5.083 4.320 -0.000 0.000 0.248 144 A C 0.930 178.519 177.584 0.007 0.000 1.082 144 A CA 0.220 52.264 52.037 0.012 0.000 0.785 144 A CB 0.034 19.038 19.000 0.007 0.000 1.020 144 A HN 2.382 nan 8.150 nan 0.000 0.489 145 A N 1.606 124.438 122.820 0.019 0.000 2.609 145 A HA 0.362 4.682 4.320 -0.000 0.000 0.232 145 A C 1.370 178.951 177.584 -0.004 0.000 1.041 145 A CA 1.636 53.680 52.037 0.012 0.000 0.753 145 A CB -1.232 17.780 19.000 0.019 0.000 0.966 145 A HN 2.614 nan 8.150 nan 0.000 0.510 146 D N -1.106 119.284 120.400 -0.016 0.000 2.955 146 D HA 0.166 4.806 4.640 -0.000 0.000 0.226 146 D C 0.722 177.005 176.300 -0.028 0.000 1.178 146 D CA 1.732 55.717 54.000 -0.025 0.000 0.808 146 D CB -2.135 38.655 40.800 -0.017 0.000 1.099 146 D HN 2.407 nan 8.370 nan 0.000 0.421 147 A N -0.051 122.751 122.820 -0.030 0.000 2.507 147 A HA 0.577 4.896 4.320 -0.000 0.000 0.235 147 A C 1.411 178.967 177.584 -0.047 0.000 1.070 147 A CA 0.945 52.963 52.037 -0.032 0.000 0.768 147 A CB 0.195 19.175 19.000 -0.034 0.000 1.011 147 A HN 1.689 nan 8.150 nan 0.000 0.502 148 T N 0.174 114.707 114.554 -0.035 0.000 2.828 148 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 148 T C 1.211 175.879 174.700 -0.053 0.000 1.019 148 T CA -0.344 61.731 62.100 -0.041 0.000 1.031 148 T CB 0.377 69.235 68.868 -0.018 0.000 1.001 148 T HN 0.412 nan 8.240 nan 0.000 0.531 149 L N 1.131 122.305 121.223 -0.081 0.000 2.079 149 L HA -0.092 4.247 4.340 -0.000 0.000 0.210 149 L C 3.171 180.087 176.870 0.077 0.000 1.081 149 L CA 1.429 56.206 54.840 -0.106 0.000 0.752 149 L CB -0.794 41.170 42.059 -0.158 0.000 0.896 149 L HN 0.848 nan 8.230 nan 0.000 0.433 150 S N -0.428 115.311 115.700 0.065 0.000 2.382 150 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 150 S C 1.859 176.504 174.600 0.075 0.000 1.027 150 S CA 1.383 59.634 58.200 0.084 0.000 0.991 150 S CB -0.058 63.175 63.200 0.054 0.000 0.823 150 S HN 0.433 nan 8.310 nan 0.000 0.469 151 E N 0.260 120.486 120.200 0.044 0.000 2.106 151 E HA -0.068 4.281 4.350 -0.000 0.000 0.192 151 E C 1.926 178.552 176.600 0.043 0.000 0.984 151 E CA 1.233 57.653 56.400 0.032 0.000 0.806 151 E CB -0.148 29.556 29.700 0.007 0.000 0.750 151 E HN 0.553 nan 8.360 nan 0.000 0.458 152 I N 0.279 120.885 120.570 0.060 0.000 2.252 152 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 152 I C 2.257 178.518 176.117 0.239 0.000 1.102 152 I CA 0.632 61.989 61.300 0.095 0.000 1.385 152 I CB -0.176 37.881 38.000 0.095 0.000 1.064 152 I HN -0.009 nan 8.210 nan 0.000 0.414 153 V N 0.676 120.767 119.914 0.295 0.000 2.287 153 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 153 V C 2.544 178.745 176.094 0.178 0.000 1.053 153 V CA 1.781 64.239 62.300 0.264 0.000 1.027 153 V CB -0.605 31.326 31.823 0.180 0.000 0.646 153 V HN 0.403 nan 8.190 nan 0.000 0.447 154 E N 0.281 120.550 120.200 0.116 0.000 2.110 154 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 154 E C 2.351 178.993 176.600 0.069 0.000 0.988 154 E CA 1.486 57.933 56.400 0.078 0.000 0.804 154 E CB -0.556 29.175 29.700 0.052 0.000 0.745 154 E HN 0.581 nan 8.360 nan 0.000 0.458 155 A N 0.175 123.022 122.820 0.045 0.000 2.019 155 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 155 A C 1.897 179.479 177.584 -0.003 0.000 1.164 155 A CA 1.040 53.071 52.037 -0.010 0.000 0.644 155 A CB -0.640 18.310 19.000 -0.084 0.000 0.805 155 A HN 0.209 nan 8.150 nan 0.000 0.449 156 Y N 0.108 120.430 120.300 0.036 0.000 2.439 156 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 156 Y C 2.264 178.174 175.900 0.016 0.000 1.130 156 Y CA 1.270 59.384 58.100 0.024 0.000 1.254 156 Y CB -0.077 38.382 38.460 -0.002 0.000 1.000 156 Y HN 0.290 nan 8.280 nan 0.000 0.554 157 K N -0.157 120.344 120.400 0.169 0.000 2.057 157 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 157 K C -0.616 176.037 176.600 0.089 0.000 1.049 157 K CA 1.617 57.964 56.287 0.101 0.000 0.931 157 K CB -1.183 31.357 32.500 0.068 0.000 0.714 157 K HN 0.274 nan 8.250 nan 0.000 0.440 158 P HA -0.132 nan 4.420 nan 0.000 0.217 158 P C 1.397 178.775 177.300 0.130 0.000 1.151 158 P CA 1.184 64.337 63.100 0.089 0.000 0.828 158 P CB 0.021 31.766 31.700 0.075 0.000 0.788 159 L N -0.853 120.469 121.223 0.165 0.000 2.017 159 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 159 L C 2.762 179.716 176.870 0.140 0.000 1.073 159 L CA 1.396 56.368 54.840 0.220 0.000 0.745 159 L CB -0.860 41.345 42.059 0.243 0.000 0.894 159 L HN -0.149 nan 8.230 nan 0.000 0.432 160 I N -0.176 120.452 120.570 0.096 0.000 2.226 160 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 160 I C 2.776 178.908 176.117 0.025 0.000 1.100 160 I CA 1.227 62.534 61.300 0.012 0.000 1.374 160 I CB -0.443 37.543 38.000 -0.023 0.000 1.057 160 I HN 0.186 nan 8.210 nan 0.000 0.413 161 A N 0.361 123.211 122.820 0.050 0.000 1.902 161 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 161 A C 2.392 180.015 177.584 0.063 0.000 1.181 161 A CA 1.808 53.871 52.037 0.043 0.000 0.623 161 A CB -0.527 18.498 19.000 0.041 0.000 0.818 161 A HN 0.334 nan 8.150 nan 0.000 0.443 162 K N -0.410 120.060 120.400 0.117 0.000 2.097 162 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 162 K C 2.197 178.914 176.600 0.195 0.000 1.049 162 K CA 1.085 57.462 56.287 0.150 0.000 0.933 162 K CB -0.303 32.319 32.500 0.204 0.000 0.717 162 K HN 0.394 nan 8.250 nan 0.000 0.442 163 A N 1.592 124.551 122.820 0.231 0.000 1.883 163 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 163 A C 1.926 179.531 177.584 0.035 0.000 1.186 163 A CA 1.783 53.889 52.037 0.116 0.000 0.624 163 A CB -0.392 18.538 19.000 -0.117 0.000 0.822 163 A HN 0.292 nan 8.150 nan 0.000 0.444 164 K N -0.695 119.715 120.400 0.016 0.000 2.032 164 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 164 K C 2.179 178.781 176.600 0.003 0.000 1.048 164 K CA 1.386 57.675 56.287 0.003 0.000 0.927 164 K CB -0.163 32.336 32.500 -0.001 0.000 0.712 164 K HN 0.482 nan 8.250 nan 0.000 0.441 165 E N 0.826 121.030 120.200 0.006 0.000 2.118 165 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 165 E C 1.725 178.307 176.600 -0.031 0.000 0.992 165 E CA 1.202 57.597 56.400 -0.009 0.000 0.804 165 E CB 0.199 29.894 29.700 -0.009 0.000 0.741 165 E HN 0.135 nan 8.360 nan 0.000 0.458 166 R N -0.951 119.522 120.500 -0.045 0.000 2.299 166 R HA 0.037 4.376 4.340 -0.000 0.000 0.197 166 R C 1.370 177.635 176.300 -0.060 0.000 0.971 166 R CA 0.749 56.792 56.100 -0.094 0.000 1.030 166 R CB -0.123 30.059 30.300 -0.195 0.000 0.932 166 R HN 0.318 nan 8.270 nan 0.000 0.477 167 G N 0.658 109.445 108.800 -0.022 0.000 2.136 167 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 167 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 167 G C 0.337 175.260 174.900 0.039 0.000 0.989 167 G CA 0.176 45.279 45.100 0.005 0.000 0.682 167 G HN 0.573 nan 8.290 nan 0.000 0.522 168 A N -0.313 122.536 122.820 0.048 0.000 2.587 168 A HA 0.480 4.800 4.320 -0.000 0.000 0.235 168 A C 1.438 179.075 177.584 0.088 0.000 1.044 168 A CA 1.163 53.285 52.037 0.142 0.000 0.754 168 A CB 0.361 19.450 19.000 0.147 0.000 0.968 168 A HN 0.262 nan 8.150 nan 0.000 0.509 169 K N 0.446 120.905 120.400 0.099 0.000 2.393 169 K HA 0.382 4.702 4.320 -0.000 0.000 0.193 169 K C 0.219 176.753 176.600 -0.109 0.000 1.026 169 K CA 1.140 57.459 56.287 0.053 0.000 1.064 169 K CB 0.130 32.741 32.500 0.186 0.000 0.833 169 K HN 0.994 nan 8.250 nan 0.000 0.521 170 A N 0.575 123.265 122.820 -0.216 0.000 2.565 170 A HA 0.477 4.796 4.320 -0.000 0.000 0.298 170 A C -0.937 176.483 177.584 -0.274 0.000 1.062 170 A CA -0.799 50.970 52.037 -0.447 0.000 0.723 170 A CB 0.953 19.281 19.000 -1.120 0.000 1.282 170 A HN -0.066 nan 8.150 nan 0.000 0.400 171 V N -0.830 118.916 119.914 -0.280 0.000 3.001 171 V HA 0.872 4.991 4.120 -0.000 0.000 0.314 171 V C -0.437 175.498 176.094 -0.266 0.000 1.099 171 V CA -0.976 61.218 62.300 -0.176 0.000 0.989 171 V CB 1.881 33.601 31.823 -0.172 0.000 1.040 171 V HN 1.062 nan 8.190 nan 0.000 0.434 172 K N 2.076 122.402 120.400 -0.123 0.000 2.274 172 K HA 0.762 5.082 4.320 -0.000 0.000 0.262 172 K C -0.709 175.861 176.600 -0.050 0.000 0.961 172 K CA -0.604 55.591 56.287 -0.153 0.000 0.833 172 K CB 1.893 34.364 32.500 -0.049 0.000 1.102 172 K HN 1.081 nan 8.250 nan 0.000 0.436 173 V N 0.411 120.250 119.914 -0.124 0.000 2.994 173 V HA 0.690 4.810 4.120 -0.000 0.000 0.318 173 V C -0.546 175.587 176.094 0.066 0.000 1.085 173 V CA -0.813 61.421 62.300 -0.109 0.000 0.998 173 V CB 1.348 32.853 31.823 -0.531 0.000 1.063 173 V HN 0.872 nan 8.190 nan 0.000 0.447 174 C N 2.192 121.632 119.300 0.233 0.000 2.614 174 C HA 0.669 5.129 4.460 -0.000 0.000 0.320 174 C C 0.048 175.221 174.990 0.305 0.000 1.200 174 C CA -0.658 58.510 59.018 0.250 0.000 1.700 174 C CB 1.000 28.902 27.740 0.271 0.000 2.275 174 C HN 0.840 nan 8.230 nan 0.000 0.492 175 I N 3.696 124.413 120.570 0.245 0.000 2.291 175 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 175 I C 0.011 176.171 176.117 0.072 0.000 1.050 175 I CA -0.035 61.373 61.300 0.181 0.000 1.245 175 I CB 0.217 38.298 38.000 0.135 0.000 1.405 175 I HN 0.431 nan 8.210 nan 0.000 0.478 176 I N 8.263 128.842 120.570 0.015 0.000 2.752 176 I HA 0.056 4.225 4.170 -0.000 0.000 0.289 176 I C -1.922 174.175 176.117 -0.033 0.000 1.197 176 I CA -1.718 59.578 61.300 -0.007 0.000 1.432 176 I CB -0.514 37.445 38.000 -0.068 0.000 1.359 176 I HN 0.223 nan 8.210 nan 0.000 0.571 177 P HA 0.109 nan 4.420 nan 0.000 0.263 177 P C -0.346 176.921 177.300 -0.056 0.000 1.195 177 P CA 0.315 63.397 63.100 -0.029 0.000 0.762 177 P CB 0.253 31.960 31.700 0.012 0.000 0.799 178 N N 2.305 120.948 118.700 -0.094 0.000 2.699 178 N HA 0.053 4.793 4.740 -0.000 0.000 0.271 178 N C -0.545 174.900 175.510 -0.110 0.000 1.216 178 N CA -0.361 52.631 53.050 -0.096 0.000 0.844 178 N CB 0.596 39.012 38.487 -0.119 0.000 1.462 178 N HN 0.223 nan 8.380 nan 0.000 0.555 179 D N 2.035 122.385 120.400 -0.085 0.000 2.325 179 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 179 D C 0.448 176.707 176.300 -0.069 0.000 1.096 179 D CA 0.313 54.263 54.000 -0.084 0.000 0.844 179 D CB 0.349 41.110 40.800 -0.065 0.000 0.925 179 D HN 0.378 nan 8.370 nan 0.000 0.513 180 K N -0.395 119.965 120.400 -0.066 0.000 2.358 180 K HA 0.240 4.560 4.320 -0.000 0.000 0.197 180 K C -0.357 176.209 176.600 -0.057 0.000 1.025 180 K CA -0.114 56.141 56.287 -0.054 0.000 1.104 180 K CB 1.487 33.960 32.500 -0.045 0.000 0.855 180 K HN 0.017 nan 8.250 nan 0.000 0.531 181 V N 1.402 121.272 119.914 -0.074 0.000 2.680 181 V HA 0.209 4.329 4.120 -0.000 0.000 0.309 181 V C -0.296 175.758 176.094 -0.066 0.000 1.052 181 V CA -0.759 61.499 62.300 -0.071 0.000 0.908 181 V CB 2.014 33.779 31.823 -0.096 0.000 1.001 181 V HN 0.287 nan 8.190 nan 0.000 0.431 182 S N 2.766 118.443 115.700 -0.038 0.000 2.669 182 S HA 0.266 4.736 4.470 -0.000 0.000 0.270 182 S C 0.673 175.288 174.600 0.025 0.000 1.225 182 S CA -0.402 57.784 58.200 -0.024 0.000 0.991 182 S CB 1.146 64.331 63.200 -0.026 0.000 0.987 182 S HN 0.689 nan 8.310 nan 0.000 0.552 183 D N 0.728 121.169 120.400 0.067 0.000 2.144 183 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 183 D C 1.686 178.170 176.300 0.307 0.000 0.984 183 D CA 1.178 55.318 54.000 0.233 0.000 0.834 183 D CB -0.244 40.762 40.800 0.343 0.000 0.955 183 D HN 0.545 nan 8.370 nan 0.000 0.465 184 K N 1.420 121.960 120.400 0.233 0.000 2.063 184 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 184 K C 1.770 178.478 176.600 0.181 0.000 1.048 184 K CA 1.289 57.751 56.287 0.291 0.000 0.928 184 K CB -0.303 32.310 32.500 0.190 0.000 0.713 184 K HN 0.191 nan 8.250 nan 0.000 0.442 185 E N -0.176 120.092 120.200 0.115 0.000 2.110 185 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 185 E C 1.888 178.561 176.600 0.121 0.000 0.988 185 E CA 1.037 57.489 56.400 0.088 0.000 0.804 185 E CB -0.107 29.612 29.700 0.032 0.000 0.745 185 E HN 0.196 nan 8.360 nan 0.000 0.458 186 I N 0.768 121.417 120.570 0.132 0.000 2.208 186 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 186 I C 2.405 178.650 176.117 0.212 0.000 1.097 186 I CA 1.024 62.442 61.300 0.196 0.000 1.363 186 I CB -1.114 37.002 38.000 0.193 0.000 1.051 186 I HN 0.024 nan 8.210 nan 0.000 0.413 187 V N 1.472 121.476 119.914 0.150 0.000 2.287 187 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 187 V C 2.843 178.977 176.094 0.066 0.000 1.053 187 V CA 1.998 64.334 62.300 0.058 0.000 1.027 187 V CB -1.125 30.704 31.823 0.009 0.000 0.646 187 V HN 0.478 nan 8.190 nan 0.000 0.447 188 A N -1.058 121.823 122.820 0.102 0.000 1.933 188 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 188 A C 2.153 179.806 177.584 0.114 0.000 1.175 188 A CA 2.103 54.193 52.037 0.089 0.000 0.628 188 A CB -0.747 18.308 19.000 0.093 0.000 0.814 188 A HN 0.707 nan 8.150 nan 0.000 0.444 189 Y N 0.524 120.834 120.300 0.017 0.000 2.163 189 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 189 Y C 1.855 177.749 175.900 -0.009 0.000 1.136 189 Y CA 1.835 59.942 58.100 0.011 0.000 1.147 189 Y CB -0.306 38.168 38.460 0.023 0.000 0.987 189 Y HN 0.193 nan 8.280 nan 0.000 0.509 190 L N -0.068 121.083 121.223 -0.119 0.000 2.093 190 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 190 L C 2.652 179.410 176.870 -0.186 0.000 1.085 190 L CA 1.239 55.934 54.840 -0.242 0.000 0.755 190 L CB -0.547 41.468 42.059 -0.074 0.000 0.904 190 L HN 0.159 nan 8.230 nan 0.000 0.435 191 R N 0.116 120.560 120.500 -0.093 0.000 2.083 191 R HA -0.224 4.115 4.340 -0.000 0.000 0.237 191 R C 2.205 178.451 176.300 -0.090 0.000 1.137 191 R CA 1.725 57.785 56.100 -0.067 0.000 0.951 191 R CB -0.327 29.963 30.300 -0.016 0.000 0.851 191 R HN 0.403 nan 8.270 nan 0.000 0.434 192 E N 0.970 121.117 120.200 -0.088 0.000 2.058 192 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 192 E C 2.018 178.523 176.600 -0.157 0.000 0.997 192 E CA 1.176 57.525 56.400 -0.086 0.000 0.801 192 E CB -0.049 29.628 29.700 -0.040 0.000 0.746 192 E HN 0.258 nan 8.360 nan 0.000 0.450 193 L N 0.284 121.341 121.223 -0.277 0.000 2.131 193 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 193 L C 2.740 179.425 176.870 -0.307 0.000 1.092 193 L CA 0.999 55.636 54.840 -0.339 0.000 0.759 193 L CB -0.375 41.365 42.059 -0.532 0.000 0.903 193 L HN 0.097 nan 8.230 nan 0.000 0.435 194 R N 0.970 121.292 120.500 -0.296 0.000 2.083 194 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 194 R C 1.977 178.090 176.300 -0.312 0.000 1.137 194 R CA 1.750 57.633 56.100 -0.362 0.000 0.951 194 R CB -0.478 29.607 30.300 -0.358 0.000 0.851 194 R HN 0.357 nan 8.270 nan 0.000 0.434 195 E N -0.646 119.458 120.200 -0.159 0.000 2.070 195 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 195 E C 1.892 178.442 176.600 -0.084 0.000 1.004 195 E CA 1.924 58.286 56.400 -0.064 0.000 0.805 195 E CB -0.131 29.560 29.700 -0.014 0.000 0.744 195 E HN 0.167 nan 8.360 nan 0.000 0.451 196 V N 0.949 120.796 119.914 -0.111 0.000 2.427 196 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 196 V C 2.185 178.208 176.094 -0.119 0.000 1.051 196 V CA 1.391 63.636 62.300 -0.091 0.000 1.048 196 V CB -0.326 31.446 31.823 -0.085 0.000 0.666 196 V HN 0.252 nan 8.190 nan 0.000 0.456 197 I N -0.403 120.051 120.570 -0.194 0.000 2.315 197 I HA 0.121 4.290 4.170 -0.000 0.000 0.248 197 I C 1.488 177.481 176.117 -0.206 0.000 1.117 197 I CA 1.205 62.375 61.300 -0.216 0.000 1.404 197 I CB -0.540 37.280 38.000 -0.299 0.000 1.071 197 I HN 0.533 nan 8.210 nan 0.000 0.419 198 G N -0.308 108.335 108.800 -0.262 0.000 2.615 198 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 198 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 198 G C -0.678 173.959 174.900 -0.438 0.000 1.339 198 G CA -0.137 44.842 45.100 -0.202 0.000 0.884 198 G HN 0.295 nan 8.290 nan 0.000 0.559 199 W N -0.310 120.972 121.300 -0.030 0.000 2.599 199 W HA 0.562 5.222 4.660 -0.000 0.000 0.396 199 W C 1.035 177.545 176.519 -0.015 0.000 0.944 199 W CA 0.309 57.641 57.345 -0.023 0.000 2.042 199 W CB 0.891 30.340 29.460 -0.018 0.000 1.184 199 W HN 0.585 nan 8.180 nan 0.000 0.604 200 D N -0.122 120.330 120.400 0.088 0.000 2.500 200 D HA 0.225 4.865 4.640 -0.000 0.000 0.217 200 D C 0.457 176.767 176.300 0.017 0.000 1.159 200 D CA 0.641 54.682 54.000 0.069 0.000 0.828 200 D CB 0.456 41.290 40.800 0.057 0.000 1.039 200 D HN -0.139 nan 8.370 nan 0.000 0.512 201 M N 0.525 120.097 119.600 -0.046 0.000 2.465 201 M HA 0.314 4.794 4.480 -0.000 0.000 0.316 201 M C -0.809 175.409 176.300 -0.137 0.000 1.121 201 M CA -0.963 54.285 55.300 -0.087 0.000 0.934 201 M CB 2.195 34.723 32.600 -0.121 0.000 1.692 201 M HN -0.233 nan 8.290 nan 0.000 0.444 202 D N 2.738 123.045 120.400 -0.155 0.000 2.399 202 D HA 0.266 4.905 4.640 -0.000 0.000 0.241 202 D C -0.833 175.271 176.300 -0.327 0.000 1.133 202 D CA 0.405 54.286 54.000 -0.198 0.000 0.890 202 D CB 1.205 41.857 40.800 -0.247 0.000 1.201 202 D HN 0.505 nan 8.370 nan 0.000 0.432 203 M N 2.739 122.160 119.600 -0.297 0.000 2.190 203 M HA 0.329 4.808 4.480 -0.000 0.000 0.312 203 M C -1.687 174.388 176.300 -0.375 0.000 0.990 203 M CA -0.631 54.463 55.300 -0.343 0.000 0.927 203 M CB 1.073 33.478 32.600 -0.325 0.000 1.571 203 M HN 0.144 nan 8.290 nan 0.000 0.427 204 M N 4.265 123.555 119.600 -0.517 0.000 2.537 204 M HA 0.653 5.133 4.480 -0.000 0.000 0.324 204 M C -1.008 175.103 176.300 -0.315 0.000 1.187 204 M CA -0.622 54.279 55.300 -0.665 0.000 0.993 204 M CB 2.166 33.964 32.600 -1.336 0.000 1.666 204 M HN 0.446 nan 8.290 nan 0.000 0.461 205 V N 0.594 120.441 119.914 -0.112 0.000 2.531 205 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 205 V C -1.188 175.008 176.094 0.169 0.000 1.034 205 V CA -0.848 61.485 62.300 0.055 0.000 0.865 205 V CB 1.949 33.860 31.823 0.148 0.000 0.995 205 V HN 0.729 nan 8.190 nan 0.000 0.424 206 D N 2.563 123.059 120.400 0.160 0.000 2.329 206 D HA 0.295 4.935 4.640 -0.000 0.000 0.232 206 D C 0.581 176.972 176.300 0.153 0.000 1.088 206 D CA -0.269 53.819 54.000 0.146 0.000 0.835 206 D CB 1.644 42.522 40.800 0.129 0.000 1.078 206 D HN 0.591 nan 8.370 nan 0.000 0.495 207 C N 3.411 122.798 119.300 0.144 0.000 2.618 207 C HA 0.178 4.638 4.460 -0.000 0.000 0.264 207 C C 1.649 176.670 174.990 0.053 0.000 1.334 207 C CA -0.358 58.789 59.018 0.215 0.000 1.731 207 C CB -1.597 26.409 27.740 0.443 0.000 1.852 207 C HN 0.795 nan 8.230 nan 0.000 0.566 208 L N -0.102 121.084 121.223 -0.062 0.000 3.742 208 L HA -0.300 4.040 4.340 -0.000 0.000 0.431 208 L C 0.005 176.891 176.870 0.027 0.000 1.220 208 L CA 0.167 54.971 54.840 -0.059 0.000 0.863 208 L CB -2.037 40.061 42.059 0.066 0.000 1.751 208 L HN 0.551 nan 8.230 nan 0.000 0.922 209 Y N -2.948 117.439 120.300 0.145 0.000 3.929 209 Y HA -0.343 4.207 4.550 -0.000 0.000 0.225 209 Y C 1.813 177.765 175.900 0.088 0.000 1.200 209 Y CA 1.302 59.493 58.100 0.153 0.000 1.791 209 Y CB -1.839 36.697 38.460 0.126 0.000 1.561 209 Y HN 0.543 nan 8.280 nan 0.000 0.657 210 R N -0.229 120.304 120.500 0.055 0.000 2.105 210 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 210 R C 0.468 176.655 176.300 -0.188 0.000 1.135 210 R CA 1.469 57.433 56.100 -0.226 0.000 0.967 210 R CB 0.098 29.973 30.300 -0.708 0.000 0.861 210 R HN 0.361 nan 8.270 nan 0.000 0.442 211 W N 0.245 121.634 121.300 0.149 0.000 2.496 211 W HA 0.179 4.839 4.660 -0.001 0.000 0.327 211 W C 0.746 177.345 176.519 0.133 0.000 1.086 211 W CA -0.297 57.126 57.345 0.130 0.000 1.222 211 W CB 1.768 31.315 29.460 0.145 0.000 1.304 211 W HN 0.106 nan 8.180 nan 0.000 0.547 212 T N -2.884 111.868 114.554 0.331 0.000 2.978 212 T HA -0.032 4.318 4.350 -0.000 0.000 0.248 212 T C -0.078 174.754 174.700 0.221 0.000 1.018 212 T CA 0.237 62.478 62.100 0.235 0.000 1.026 212 T CB 0.241 69.204 68.868 0.157 0.000 1.032 212 T HN 0.170 nan 8.240 nan 0.000 0.485 213 D N 1.597 122.134 120.400 0.227 0.000 2.317 213 D HA 0.145 4.785 4.640 -0.000 0.000 0.234 213 D C 1.169 177.551 176.300 0.136 0.000 1.112 213 D CA -1.232 52.859 54.000 0.151 0.000 0.840 213 D CB 0.610 41.455 40.800 0.075 0.000 1.078 213 D HN 0.414 nan 8.370 nan 0.000 0.486 214 W N 4.263 125.579 121.300 0.025 0.000 2.342 214 W HA -0.200 4.459 4.660 -0.000 0.000 0.297 214 W C 0.682 177.183 176.519 -0.031 0.000 1.213 214 W CA 0.569 57.897 57.345 -0.028 0.000 1.251 214 W CB -0.599 28.837 29.460 -0.041 0.000 1.136 214 W HN 0.408 nan 8.180 nan 0.000 0.526 215 Q N 1.207 120.514 119.800 -0.822 0.000 2.224 215 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 215 Q C 2.118 177.921 176.000 -0.328 0.000 0.970 215 Q CA 1.651 56.941 55.803 -0.856 0.000 0.865 215 Q CB -0.375 27.863 28.738 -0.833 0.000 0.922 215 Q HN 0.468 nan 8.270 nan 0.000 0.445 216 K N 0.390 120.680 120.400 -0.183 0.000 2.103 216 K HA -0.016 4.303 4.320 -0.000 0.000 0.204 216 K C 1.996 178.471 176.600 -0.208 0.000 1.052 216 K CA 0.867 57.122 56.287 -0.054 0.000 0.945 216 K CB 0.025 32.601 32.500 0.126 0.000 0.722 216 K HN 0.122 nan 8.250 nan 0.000 0.443 217 A N 1.259 123.790 122.820 -0.482 0.000 1.930 217 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 217 A C 2.060 179.501 177.584 -0.240 0.000 1.175 217 A CA 1.195 52.746 52.037 -0.810 0.000 0.627 217 A CB -0.489 18.157 19.000 -0.591 0.000 0.815 217 A HN 0.281 nan 8.150 nan 0.000 0.443 218 R N -1.582 118.869 120.500 -0.082 0.000 2.083 218 R HA -0.239 4.101 4.340 -0.000 0.000 0.237 218 R C 2.029 178.329 176.300 -0.001 0.000 1.137 218 R CA 2.108 58.219 56.100 0.018 0.000 0.951 218 R CB -0.470 29.810 30.300 -0.034 0.000 0.851 218 R HN 0.723 nan 8.270 nan 0.000 0.434 219 W N 1.252 122.451 121.300 -0.168 0.000 2.355 219 W HA -0.162 4.498 4.660 -0.000 0.000 0.309 219 W C 2.005 178.432 176.519 -0.154 0.000 1.206 219 W CA 2.228 59.494 57.345 -0.133 0.000 1.284 219 W CB -0.531 28.858 29.460 -0.119 0.000 1.145 219 W HN 0.000 nan 8.180 nan 0.000 0.502 220 T N 0.820 115.367 114.554 -0.012 0.000 2.652 220 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 220 T C 1.411 175.742 174.700 -0.615 0.000 1.039 220 T CA 2.003 63.907 62.100 -0.326 0.000 1.153 220 T CB -0.740 67.870 68.868 -0.431 0.000 0.863 220 T HN 0.041 nan 8.240 nan 0.000 0.428 221 F N 0.830 120.648 119.950 -0.219 0.000 2.710 221 F HA 0.265 4.791 4.527 -0.000 0.000 0.298 221 F C 2.353 178.051 175.800 -0.171 0.000 1.137 221 F CA -0.036 57.862 58.000 -0.170 0.000 1.444 221 F CB -0.321 38.592 39.000 -0.146 0.000 1.111 221 F HN -0.018 nan 8.300 nan 0.000 0.580 222 R N 0.254 120.680 120.500 -0.124 0.000 2.090 222 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 222 R C 1.935 178.077 176.300 -0.263 0.000 1.110 222 R CA 1.114 57.114 56.100 -0.167 0.000 0.973 222 R CB -0.032 30.157 30.300 -0.185 0.000 0.869 222 R HN 0.102 nan 8.270 nan 0.000 0.440 223 Q N 0.372 119.898 119.800 -0.457 0.000 2.291 223 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 223 Q C 1.580 177.441 176.000 -0.231 0.000 0.970 223 Q CA 0.985 56.527 55.803 -0.435 0.000 0.876 223 Q CB 0.116 28.444 28.738 -0.683 0.000 0.935 223 Q HN 0.410 nan 8.270 nan 0.000 0.455 224 L N 0.420 121.540 121.223 -0.173 0.000 2.653 224 L HA 0.097 4.437 4.340 -0.000 0.000 0.231 224 L C 1.565 178.442 176.870 0.012 0.000 1.153 224 L CA -0.064 54.741 54.840 -0.058 0.000 0.933 224 L CB 0.042 42.087 42.059 -0.022 0.000 1.175 224 L HN 0.111 nan 8.230 nan 0.000 0.473 225 E N 1.006 121.202 120.200 -0.006 0.000 2.130 225 E HA -0.262 4.087 4.350 -0.000 0.000 0.196 225 E C 1.314 177.942 176.600 0.047 0.000 0.998 225 E CA 1.653 58.066 56.400 0.021 0.000 0.806 225 E CB -0.043 29.656 29.700 -0.002 0.000 0.738 225 E HN 0.632 nan 8.360 nan 0.000 0.459 226 D N 0.887 121.313 120.400 0.044 0.000 2.348 226 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 226 D C 1.836 178.263 176.300 0.212 0.000 0.970 226 D CA 0.474 54.529 54.000 0.092 0.000 0.889 226 D CB -0.533 40.298 40.800 0.053 0.000 0.912 226 D HN 0.472 nan 8.370 nan 0.000 0.524 227 I N -3.757 116.906 120.570 0.155 0.000 3.684 227 I HA 0.169 4.339 4.170 -0.000 0.000 0.304 227 I C -0.123 176.037 176.117 0.071 0.000 1.278 227 I CA 0.134 61.515 61.300 0.136 0.000 1.272 227 I CB -0.137 37.853 38.000 -0.017 0.000 1.029 227 I HN -0.306 nan 8.210 nan 0.000 0.458 228 D N 2.047 122.523 120.400 0.127 0.000 2.739 228 D HA -0.140 4.500 4.640 -0.000 0.000 0.240 228 D C -0.017 176.304 176.300 0.036 0.000 1.114 228 D CA 0.468 54.541 54.000 0.121 0.000 0.695 228 D CB -1.108 39.861 40.800 0.282 0.000 1.078 228 D HN 0.423 nan 8.370 nan 0.000 0.434 229 L N 0.506 121.737 121.223 0.014 0.000 2.525 229 L HA -0.080 4.260 4.340 -0.000 0.000 0.278 229 L C 1.908 178.778 176.870 0.001 0.000 1.218 229 L CA 0.153 54.984 54.840 -0.014 0.000 0.878 229 L CB 0.175 42.243 42.059 0.015 0.000 1.127 229 L HN 0.191 nan 8.230 nan 0.000 0.492 230 Y N 4.772 124.975 120.300 -0.163 0.000 2.286 230 Y HA -0.024 4.525 4.550 -0.000 0.000 0.293 230 Y C 0.401 176.273 175.900 -0.047 0.000 1.124 230 Y CA 0.495 58.514 58.100 -0.135 0.000 1.178 230 Y CB 0.454 38.770 38.460 -0.241 0.000 1.010 230 Y HN 0.498 nan 8.280 nan 0.000 0.536 231 F N -1.038 118.945 119.950 0.055 0.000 2.713 231 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 231 F C -2.053 173.670 175.800 -0.128 0.000 1.141 231 F CA -2.862 55.099 58.000 -0.066 0.000 0.939 231 F CB 0.360 39.353 39.000 -0.012 0.000 1.325 231 F HN -0.284 nan 8.300 nan 0.000 0.453 232 I N 2.201 122.921 120.570 0.250 0.000 2.411 232 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 232 I C -0.750 175.336 176.117 -0.052 0.000 1.012 232 I CA -0.467 60.811 61.300 -0.037 0.000 1.119 232 I CB 1.756 39.437 38.000 -0.533 0.000 1.261 232 I HN 0.780 nan 8.210 nan 0.000 0.448 233 E N 6.134 126.350 120.200 0.028 0.000 2.202 233 E HA 0.624 4.974 4.350 -0.000 0.000 0.272 233 E C 0.267 176.815 176.600 -0.087 0.000 0.951 233 E CA -0.460 55.879 56.400 -0.101 0.000 0.813 233 E CB 1.752 31.406 29.700 -0.076 0.000 1.151 233 E HN 0.775 nan 8.360 nan 0.000 0.398 234 A N 2.787 125.515 122.820 -0.153 0.000 2.745 234 A HA -0.247 4.073 4.320 -0.000 0.000 0.296 234 A C 1.209 178.686 177.584 -0.178 0.000 1.500 234 A CA 0.790 52.588 52.037 -0.399 0.000 0.766 234 A CB -2.466 15.991 19.000 -0.904 0.000 1.030 234 A HN 0.796 nan 8.150 nan 0.000 0.489 235 C N -1.113 118.243 119.300 0.093 0.000 2.489 235 C HA 0.401 4.861 4.460 -0.000 0.000 0.279 235 C C 1.432 176.630 174.990 0.346 0.000 1.266 235 C CA 1.596 60.766 59.018 0.252 0.000 1.707 235 C CB -0.796 26.999 27.740 0.090 0.000 2.059 235 C HN 0.649 nan 8.230 nan 0.000 0.481 236 L N 0.346 121.703 121.223 0.223 0.000 2.298 236 L HA 0.425 4.765 4.340 -0.000 0.000 0.268 236 L C -0.434 176.730 176.870 0.490 0.000 1.010 236 L CA -0.883 54.092 54.840 0.225 0.000 0.812 236 L CB 0.390 42.346 42.059 -0.171 0.000 1.331 236 L HN 0.080 nan 8.230 nan 0.000 0.450 237 Q N 0.427 120.473 119.800 0.410 0.000 2.337 237 Q HA -0.029 4.311 4.340 -0.000 0.000 0.270 237 Q C 0.824 177.127 176.000 0.506 0.000 1.002 237 Q CA 0.378 56.426 55.803 0.410 0.000 0.888 237 Q CB 0.421 29.302 28.738 0.237 0.000 1.222 237 Q HN 0.490 nan 8.270 nan 0.000 0.400 238 H N 2.510 121.777 119.070 0.328 0.000 2.422 238 H HA -0.147 4.408 4.556 -0.000 0.000 0.298 238 H C 0.115 175.598 175.328 0.260 0.000 1.098 238 H CA 1.506 57.793 56.048 0.398 0.000 1.315 238 H CB 0.715 30.590 29.762 0.189 0.000 1.382 238 H HN 0.558 nan 8.280 nan 0.000 0.523 239 D N 0.306 120.843 120.400 0.228 0.000 2.347 239 D HA -0.087 4.552 4.640 -0.000 0.000 0.213 239 D C 0.368 176.639 176.300 -0.048 0.000 0.985 239 D CA 0.409 54.443 54.000 0.057 0.000 0.879 239 D CB -0.259 40.580 40.800 0.064 0.000 0.919 239 D HN 0.313 nan 8.370 nan 0.000 0.526 240 D N 0.962 121.398 120.400 0.059 0.000 2.619 240 D HA 0.006 4.646 4.640 -0.000 0.000 0.224 240 D C 1.300 177.621 176.300 0.034 0.000 1.133 240 D CA -0.254 53.782 54.000 0.061 0.000 1.017 240 D CB 0.037 40.917 40.800 0.134 0.000 1.077 240 D HN -0.181 nan 8.370 nan 0.000 0.503 241 L N 2.254 123.343 121.223 -0.222 0.000 2.042 241 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 241 L C 2.117 178.891 176.870 -0.160 0.000 1.076 241 L CA 1.383 56.010 54.840 -0.356 0.000 0.749 241 L CB -0.470 41.318 42.059 -0.452 0.000 0.893 241 L HN 0.514 nan 8.230 nan 0.000 0.432 242 I N -1.265 119.229 120.570 -0.127 0.000 2.315 242 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 242 I C 2.443 178.446 176.117 -0.189 0.000 1.117 242 I CA 1.199 62.416 61.300 -0.139 0.000 1.404 242 I CB -0.782 37.153 38.000 -0.109 0.000 1.071 242 I HN 0.339 nan 8.210 nan 0.000 0.419 243 G N -0.163 108.570 108.800 -0.111 0.000 2.440 243 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 243 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 243 G C 1.341 176.124 174.900 -0.195 0.000 1.154 243 G CA 0.905 45.922 45.100 -0.139 0.000 0.767 243 G HN 0.390 nan 8.290 nan 0.000 0.552 244 H N 0.212 119.228 119.070 -0.091 0.000 2.353 244 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 244 H C 2.695 177.945 175.328 -0.130 0.000 1.090 244 H CA 1.875 57.895 56.048 -0.048 0.000 1.327 244 H CB -0.084 29.697 29.762 0.031 0.000 1.383 244 H HN 0.551 nan 8.280 nan 0.000 0.508 245 Q N 1.475 121.235 119.800 -0.066 0.000 2.135 245 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 245 Q C 1.667 177.508 176.000 -0.265 0.000 0.981 245 Q CA 1.855 57.575 55.803 -0.138 0.000 0.856 245 Q CB -0.026 28.624 28.738 -0.147 0.000 0.902 245 Q HN 0.309 nan 8.270 nan 0.000 0.425 246 K N -0.384 119.716 120.400 -0.501 0.000 2.076 246 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 246 K C 1.984 178.147 176.600 -0.728 0.000 1.051 246 K CA 0.964 56.705 56.287 -0.910 0.000 0.949 246 K CB -0.217 31.163 32.500 -1.867 0.000 0.726 246 K HN 0.177 nan 8.250 nan 0.000 0.443 247 L N 1.366 122.351 121.223 -0.397 0.000 1.989 247 L HA -0.156 4.183 4.340 -0.000 0.000 0.211 247 L C 2.203 179.064 176.870 -0.015 0.000 1.071 247 L CA 1.954 56.810 54.840 0.026 0.000 0.749 247 L CB -0.796 41.304 42.059 0.069 0.000 0.890 247 L HN 0.144 nan 8.230 nan 0.000 0.431 248 A N -0.731 122.058 122.820 -0.052 0.000 1.940 248 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 248 A C 2.387 179.947 177.584 -0.040 0.000 1.176 248 A CA 1.894 53.911 52.037 -0.034 0.000 0.631 248 A CB -1.108 17.882 19.000 -0.017 0.000 0.814 248 A HN 0.583 nan 8.150 nan 0.000 0.446 249 A N -0.669 122.109 122.820 -0.070 0.000 2.014 249 A HA 0.325 4.645 4.320 -0.000 0.000 0.218 249 A C 2.360 179.940 177.584 -0.008 0.000 1.163 249 A CA 1.616 53.622 52.037 -0.051 0.000 0.652 249 A CB -0.639 18.313 19.000 -0.081 0.000 0.808 249 A HN 0.927 nan 8.150 nan 0.000 0.449 250 A N 0.338 123.175 122.820 0.028 0.000 1.930 250 A HA 0.270 4.590 4.320 -0.000 0.000 0.215 250 A C 1.407 179.035 177.584 0.072 0.000 1.176 250 A CA 0.774 52.874 52.037 0.106 0.000 0.632 250 A CB -0.632 18.537 19.000 0.282 0.000 0.819 250 A HN 0.756 nan 8.150 nan 0.000 0.445 251 I N -2.782 117.818 120.570 0.050 0.000 3.432 251 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 251 I C 0.557 176.677 176.117 0.005 0.000 1.127 251 I CA -0.132 61.185 61.300 0.029 0.000 0.962 251 I CB 0.378 38.379 38.000 0.003 0.000 1.550 251 I HN 0.262 nan 8.210 nan 0.000 0.736 252 N N -0.509 118.189 118.700 -0.003 0.000 2.241 252 N HA 0.153 4.892 4.740 -0.000 0.000 0.238 252 N C -0.292 175.200 175.510 -0.029 0.000 1.244 252 N CA -0.290 52.753 53.050 -0.013 0.000 0.880 252 N CB 0.172 38.656 38.487 -0.005 0.000 1.179 252 N HN 0.840 nan 8.380 nan 0.000 0.513 253 T N -1.428 113.100 114.554 -0.043 0.000 2.644 253 T HA 0.497 4.846 4.350 -0.000 0.000 0.253 253 T C -0.145 174.508 174.700 -0.078 0.000 0.910 253 T CA -0.867 61.190 62.100 -0.071 0.000 1.066 253 T CB 1.081 69.904 68.868 -0.075 0.000 1.484 253 T HN -0.079 nan 8.240 nan 0.000 0.560 254 R N 0.316 120.763 120.500 -0.089 0.000 2.298 254 R HA 0.530 4.869 4.340 -0.000 0.000 0.310 254 R C -0.972 175.293 176.300 -0.057 0.000 1.068 254 R CA -0.587 55.474 56.100 -0.066 0.000 0.957 254 R CB 0.247 30.519 30.300 -0.046 0.000 1.003 254 R HN 0.302 nan 8.270 nan 0.000 0.454 255 L N 3.384 124.561 121.223 -0.077 0.000 2.325 255 L HA 0.351 4.691 4.340 -0.000 0.000 0.279 255 L C -0.655 176.129 176.870 -0.143 0.000 1.054 255 L CA -0.172 54.612 54.840 -0.092 0.000 0.804 255 L CB 1.245 43.287 42.059 -0.028 0.000 1.200 255 L HN 0.719 nan 8.230 nan 0.000 0.436 256 C N 2.415 121.572 119.300 -0.237 0.000 2.345 256 C HA 1.013 5.473 4.460 -0.000 0.000 0.370 256 C C 0.652 175.455 174.990 -0.312 0.000 1.209 256 C CA -0.148 58.651 59.018 -0.365 0.000 2.133 256 C CB 0.757 28.124 27.740 -0.623 0.000 2.293 256 C HN 1.010 nan 8.230 nan 0.000 0.544 257 G N -1.432 107.057 108.800 -0.518 0.000 2.550 257 G HA2 0.645 4.605 3.960 -0.000 0.000 0.293 257 G HA3 0.645 4.605 3.960 -0.000 0.000 0.293 257 G C -0.154 174.004 174.900 -1.238 0.000 1.402 257 G CA 0.112 44.603 45.100 -1.015 0.000 0.784 257 G HN 2.023 nan 8.290 nan 0.000 0.482 258 A N -1.074 120.575 122.820 -1.953 0.000 3.021 258 A HA -0.200 4.119 4.320 -0.000 0.000 0.257 258 A C 1.524 178.914 177.584 -0.322 0.000 1.277 258 A CA 2.172 53.432 52.037 -1.295 0.000 1.012 258 A CB -2.126 16.138 19.000 -1.227 0.000 1.147 258 A HN 1.462 nan 8.150 nan 0.000 0.861 259 E N -0.471 119.628 120.200 -0.168 0.000 2.114 259 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 259 E C 1.679 178.224 176.600 -0.092 0.000 1.008 259 E CA 1.957 58.311 56.400 -0.077 0.000 0.810 259 E CB -0.170 29.522 29.700 -0.013 0.000 0.739 259 E HN 0.854 nan 8.360 nan 0.000 0.456 260 M N 0.876 120.452 119.600 -0.040 0.000 2.428 260 M HA 0.073 4.553 4.480 -0.000 0.000 0.239 260 M C 0.701 176.935 176.300 -0.110 0.000 1.121 260 M CA -0.160 54.952 55.300 -0.315 0.000 1.019 260 M CB 0.608 32.788 32.600 -0.701 0.000 1.485 260 M HN 0.007 nan 8.290 nan 0.000 0.484 261 S N 1.003 116.777 115.700 0.124 0.000 2.600 261 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 261 S C 0.299 174.982 174.600 0.138 0.000 1.325 261 S CA -0.438 57.895 58.200 0.222 0.000 1.002 261 S CB 0.816 64.157 63.200 0.235 0.000 0.921 261 S HN 0.362 nan 8.310 nan 0.000 0.554 262 T N -1.688 112.976 114.554 0.182 0.000 2.893 262 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 262 T C -0.098 174.716 174.700 0.189 0.000 1.028 262 T CA 0.101 62.312 62.100 0.185 0.000 0.995 262 T CB 0.764 69.771 68.868 0.231 0.000 1.051 262 T HN 2.387 nan 8.240 nan 0.000 0.470 263 T N 0.084 114.732 114.554 0.156 0.000 0.541 263 T HA -0.194 4.156 4.350 -0.000 0.000 0.774 263 T C 0.907 175.572 174.700 -0.060 0.000 0.992 263 T CA 0.550 62.702 62.100 0.087 0.000 4.077 263 T CB -0.939 68.087 68.868 0.263 0.000 2.303 263 T HN 1.399 nan 8.240 nan 0.000 0.398 264 R N 0.970 121.295 120.500 -0.292 0.000 2.152 264 R HA 0.012 4.351 4.340 -0.000 0.000 0.232 264 R C 1.856 178.000 176.300 -0.260 0.000 1.117 264 R CA 2.044 57.947 56.100 -0.329 0.000 0.981 264 R CB -0.630 29.390 30.300 -0.467 0.000 0.870 264 R HN 0.644 nan 8.270 nan 0.000 0.451 265 F N 1.908 121.887 119.950 0.049 0.000 2.186 265 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 265 F C 2.306 178.153 175.800 0.078 0.000 1.090 265 F CA 1.120 59.153 58.000 0.055 0.000 1.307 265 F CB -0.390 38.645 39.000 0.059 0.000 1.019 265 F HN 0.046 nan 8.300 nan 0.000 0.489 266 E N 0.336 120.691 120.200 0.259 0.000 2.072 266 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 266 E C 2.491 179.266 176.600 0.292 0.000 0.982 266 E CA 0.834 57.394 56.400 0.268 0.000 0.803 266 E CB -0.344 29.532 29.700 0.293 0.000 0.755 266 E HN 0.329 nan 8.360 nan 0.000 0.453 267 A N 1.626 124.533 122.820 0.144 0.000 1.865 267 A HA -0.275 4.044 4.320 -0.000 0.000 0.217 267 A C 2.163 179.797 177.584 0.083 0.000 1.191 267 A CA 1.412 53.485 52.037 0.061 0.000 0.623 267 A CB -0.567 18.408 19.000 -0.042 0.000 0.826 267 A HN 0.155 nan 8.150 nan 0.000 0.444 268 Q N -0.755 119.078 119.800 0.055 0.000 2.029 268 Q HA -0.280 4.059 4.340 -0.000 0.000 0.209 268 Q C 2.133 178.161 176.000 0.045 0.000 0.999 268 Q CA 2.257 58.087 55.803 0.045 0.000 0.857 268 Q CB -0.422 28.360 28.738 0.074 0.000 0.926 268 Q HN 0.850 nan 8.270 nan 0.000 0.415 269 E N -0.765 119.484 120.200 0.081 0.000 2.118 269 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 269 E C 1.793 178.379 176.600 -0.022 0.000 0.992 269 E CA 1.070 57.480 56.400 0.016 0.000 0.804 269 E CB -0.164 29.529 29.700 -0.012 0.000 0.741 269 E HN 0.382 nan 8.360 nan 0.000 0.458 270 W N 0.207 121.437 121.300 -0.117 0.000 2.335 270 W HA -0.218 4.442 4.660 -0.000 0.000 0.311 270 W C 2.201 178.603 176.519 -0.194 0.000 1.213 270 W CA 0.301 57.544 57.345 -0.169 0.000 1.274 270 W CB -0.442 28.901 29.460 -0.195 0.000 1.148 270 W HN 0.196 nan 8.180 nan 0.000 0.498 271 L N 0.462 121.688 121.223 0.005 0.000 2.017 271 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 271 L C 2.080 178.770 176.870 -0.300 0.000 1.073 271 L CA 1.913 56.596 54.840 -0.261 0.000 0.745 271 L CB -1.542 40.182 42.059 -0.558 0.000 0.894 271 L HN 0.110 nan 8.230 nan 0.000 0.432 272 E N -1.230 118.849 120.200 -0.201 0.000 2.152 272 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 272 E C 2.079 178.658 176.600 -0.036 0.000 0.983 272 E CA 0.837 57.208 56.400 -0.049 0.000 0.818 272 E CB 0.076 29.795 29.700 0.031 0.000 0.758 272 E HN 0.360 nan 8.360 nan 0.000 0.467 273 K N -0.304 120.055 120.400 -0.069 0.000 2.308 273 K HA -0.003 4.317 4.320 -0.000 0.000 0.197 273 K C 1.989 178.533 176.600 -0.094 0.000 1.049 273 K CA 1.323 57.556 56.287 -0.090 0.000 0.991 273 K CB 0.496 32.910 32.500 -0.143 0.000 0.836 273 K HN 0.137 nan 8.250 nan 0.000 0.500 274 T N -4.303 110.208 114.554 -0.072 0.000 2.978 274 T HA 0.141 4.491 4.350 -0.000 0.000 0.248 274 T C 1.235 175.928 174.700 -0.013 0.000 1.018 274 T CA 0.601 62.679 62.100 -0.037 0.000 1.026 274 T CB 0.631 69.516 68.868 0.029 0.000 1.032 274 T HN 0.190 nan 8.240 nan 0.000 0.485 275 G N 3.100 111.889 108.800 -0.017 0.000 2.249 275 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 275 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 275 G C 0.167 175.062 174.900 -0.008 0.000 1.036 275 G CA 0.240 45.331 45.100 -0.015 0.000 0.824 275 G HN 1.187 nan 8.290 nan 0.000 0.504 276 I N -2.304 118.274 120.570 0.013 0.000 2.872 276 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 276 I C 1.196 177.285 176.117 -0.048 0.000 1.216 276 I CA 0.544 61.838 61.300 -0.010 0.000 1.424 276 I CB 0.663 38.654 38.000 -0.015 0.000 1.351 276 I HN -0.066 nan 8.210 nan 0.000 0.592 277 S N 3.311 118.973 115.700 -0.064 0.000 2.503 277 S HA 0.243 4.713 4.470 -0.000 0.000 0.215 277 S C 0.328 174.891 174.600 -0.061 0.000 1.003 277 S CA -0.174 57.994 58.200 -0.053 0.000 0.910 277 S CB 0.315 63.484 63.200 -0.053 0.000 0.790 277 S HN 0.516 nan 8.310 nan 0.000 0.514 278 V N 2.171 122.013 119.914 -0.119 0.000 2.525 278 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 278 V C -0.608 175.355 176.094 -0.219 0.000 1.034 278 V CA -0.702 61.512 62.300 -0.144 0.000 0.863 278 V CB 1.828 33.515 31.823 -0.227 0.000 0.999 278 V HN -0.030 nan 8.190 nan 0.000 0.423 279 V N 4.972 124.784 119.914 -0.171 0.000 2.472 279 V HA 0.376 4.496 4.120 -0.000 0.000 0.290 279 V C 0.403 176.376 176.094 -0.202 0.000 1.037 279 V CA -0.175 61.987 62.300 -0.229 0.000 0.908 279 V CB 1.688 33.406 31.823 -0.174 0.000 0.985 279 V HN 0.991 nan 8.190 nan 0.000 0.454 280 Q N 1.489 121.136 119.800 -0.256 0.000 2.135 280 Q HA 0.219 4.559 4.340 -0.000 0.000 0.222 280 Q C 0.289 176.189 176.000 -0.166 0.000 0.808 280 Q CA -0.240 55.460 55.803 -0.171 0.000 1.049 280 Q CB 1.016 29.666 28.738 -0.146 0.000 1.168 280 Q HN 0.776 nan 8.270 nan 0.000 0.483 281 S N 2.329 117.905 115.700 -0.207 0.000 2.642 281 S HA -0.095 4.374 4.470 -0.000 0.000 0.308 281 S C -0.022 174.434 174.600 -0.240 0.000 1.255 281 S CA 0.460 58.545 58.200 -0.191 0.000 1.057 281 S CB 0.295 63.387 63.200 -0.181 0.000 0.785 281 S HN 0.243 nan 8.310 nan 0.000 0.500 282 D N 1.065 121.357 120.400 -0.179 0.000 2.256 282 D HA 0.117 4.757 4.640 -0.000 0.000 0.250 282 D C 0.799 176.966 176.300 -0.223 0.000 1.093 282 D CA -0.442 53.459 54.000 -0.164 0.000 0.882 282 D CB 0.438 41.215 40.800 -0.039 0.000 1.185 282 D HN 0.512 nan 8.370 nan 0.000 0.437 283 Y N 2.797 123.037 120.300 -0.100 0.000 2.096 283 Y HA -0.326 4.224 4.550 -0.000 0.000 0.278 283 Y C 1.780 177.638 175.900 -0.071 0.000 1.192 283 Y CA 2.157 60.180 58.100 -0.128 0.000 1.143 283 Y CB -0.529 37.855 38.460 -0.127 0.000 0.963 283 Y HN 0.528 nan 8.280 nan 0.000 0.505 284 N N -1.169 117.585 118.700 0.090 0.000 2.273 284 N HA 0.207 4.947 4.740 -0.000 0.000 0.231 284 N C 0.674 176.159 175.510 -0.041 0.000 1.134 284 N CA -0.094 52.980 53.050 0.041 0.000 0.856 284 N CB 0.326 38.826 38.487 0.022 0.000 1.068 284 N HN 0.230 nan 8.380 nan 0.000 0.510 285 R N -0.872 119.603 120.500 -0.041 0.000 2.562 285 R HA 0.158 4.498 4.340 -0.000 0.000 0.191 285 R C 1.285 177.700 176.300 0.192 0.000 0.835 285 R CA 0.744 56.812 56.100 -0.055 0.000 1.036 285 R CB -0.293 29.832 30.300 -0.291 0.000 1.437 285 R HN 0.397 nan 8.270 nan 0.000 0.654 286 C N -0.851 118.500 119.300 0.085 0.000 2.514 286 C HA 0.466 4.926 4.460 -0.000 0.000 0.271 286 C C 1.529 176.619 174.990 0.167 0.000 1.399 286 C CA 0.560 59.635 59.018 0.095 0.000 1.765 286 C CB 0.051 27.776 27.740 -0.024 0.000 1.893 286 C HN 0.671 nan 8.230 nan 0.000 0.531 287 G N -0.829 108.099 108.800 0.213 0.000 2.672 287 G HA2 0.447 4.407 3.960 -0.000 0.000 0.197 287 G HA3 0.447 4.407 3.960 -0.000 0.000 0.197 287 G C 0.725 175.829 174.900 0.341 0.000 0.995 287 G CA 0.496 45.821 45.100 0.375 0.000 0.754 287 G HN 2.197 nan 8.290 nan 0.000 0.505 288 G N -1.407 107.481 108.800 0.146 0.000 2.549 288 G HA2 0.138 4.098 3.960 -0.000 0.000 0.404 288 G HA3 0.138 4.098 3.960 -0.000 0.000 0.404 288 G C 0.851 175.726 174.900 -0.041 0.000 1.292 288 G CA 0.198 45.359 45.100 0.101 0.000 0.935 288 G HN 1.175 nan 8.290 nan 0.000 0.512 289 V N 0.487 120.352 119.914 -0.081 0.000 2.332 289 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 289 V C 3.143 179.127 176.094 -0.185 0.000 1.055 289 V CA 3.297 65.430 62.300 -0.279 0.000 1.038 289 V CB -1.178 30.259 31.823 -0.643 0.000 0.651 289 V HN 0.955 nan 8.190 nan 0.000 0.450 290 T N -0.574 113.973 114.554 -0.012 0.000 2.746 290 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 290 T C 1.930 176.485 174.700 -0.242 0.000 1.039 290 T CA 1.786 63.874 62.100 -0.019 0.000 1.142 290 T CB -0.173 68.760 68.868 0.108 0.000 0.866 290 T HN 0.524 nan 8.240 nan 0.000 0.444 291 E N 0.798 120.803 120.200 -0.325 0.000 2.152 291 E HA 0.070 4.420 4.350 -0.000 0.000 0.192 291 E C 1.997 178.462 176.600 -0.226 0.000 0.983 291 E CA 0.590 56.776 56.400 -0.357 0.000 0.818 291 E CB -0.440 29.107 29.700 -0.254 0.000 0.758 291 E HN 0.413 nan 8.360 nan 0.000 0.467 292 L N 0.034 121.119 121.223 -0.229 0.000 2.131 292 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 292 L C 2.274 179.115 176.870 -0.049 0.000 1.092 292 L CA 0.766 55.444 54.840 -0.269 0.000 0.759 292 L CB -0.293 41.364 42.059 -0.668 0.000 0.903 292 L HN 0.247 nan 8.230 nan 0.000 0.435 293 L N -0.845 120.390 121.223 0.021 0.000 2.093 293 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 293 L C 2.768 179.658 176.870 0.033 0.000 1.085 293 L CA 1.204 56.118 54.840 0.124 0.000 0.755 293 L CB -0.412 41.703 42.059 0.093 0.000 0.904 293 L HN 0.195 nan 8.230 nan 0.000 0.435 294 R N 0.034 120.503 120.500 -0.052 0.000 2.075 294 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 294 R C 2.272 178.535 176.300 -0.062 0.000 1.126 294 R CA 1.317 57.370 56.100 -0.079 0.000 0.963 294 R CB -0.318 29.883 30.300 -0.165 0.000 0.858 294 R HN 0.296 nan 8.270 nan 0.000 0.435 295 I N 0.607 121.131 120.570 -0.076 0.000 2.315 295 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 295 I C 2.645 178.762 176.117 0.001 0.000 1.117 295 I CA 1.052 62.318 61.300 -0.056 0.000 1.404 295 I CB -0.191 37.755 38.000 -0.090 0.000 1.071 295 I HN 0.250 nan 8.210 nan 0.000 0.419 296 M N 0.806 120.432 119.600 0.044 0.000 2.082 296 M HA -0.290 4.189 4.480 -0.000 0.000 0.258 296 M C 1.638 177.955 176.300 0.028 0.000 1.069 296 M CA 2.087 57.424 55.300 0.062 0.000 1.102 296 M CB -0.207 32.462 32.600 0.116 0.000 1.336 296 M HN 0.158 nan 8.290 nan 0.000 0.404 297 D N 0.301 120.721 120.400 0.033 0.000 2.149 297 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 297 D C 1.928 178.266 176.300 0.062 0.000 0.972 297 D CA 1.379 55.403 54.000 0.040 0.000 0.835 297 D CB -0.290 40.529 40.800 0.031 0.000 0.966 297 D HN 0.490 nan 8.370 nan 0.000 0.476 298 I N 0.323 120.932 120.570 0.064 0.000 2.353 298 I HA -0.224 3.945 4.170 -0.000 0.000 0.248 298 I C 2.390 178.630 176.117 0.206 0.000 1.119 298 I CA 0.375 61.754 61.300 0.132 0.000 1.417 298 I CB -0.131 37.922 38.000 0.089 0.000 1.078 298 I HN 0.037 nan 8.210 nan 0.000 0.421 299 C N 0.632 119.998 119.300 0.110 0.000 2.413 299 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 299 C C 2.798 177.842 174.990 0.091 0.000 1.236 299 C CA 1.291 60.365 59.018 0.092 0.000 1.735 299 C CB -0.989 26.766 27.740 0.025 0.000 2.031 299 C HN 0.533 nan 8.230 nan 0.000 0.474 300 E N -0.159 120.072 120.200 0.052 0.000 2.097 300 E HA -0.326 4.024 4.350 -0.000 0.000 0.196 300 E C 1.918 178.546 176.600 0.046 0.000 1.000 300 E CA 1.865 58.281 56.400 0.026 0.000 0.804 300 E CB -0.272 29.441 29.700 0.021 0.000 0.740 300 E HN 0.818 nan 8.360 nan 0.000 0.454 301 H N -0.808 118.254 119.070 -0.013 0.000 2.387 301 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 301 H C 1.231 176.447 175.328 -0.186 0.000 1.090 301 H CA 2.223 58.210 56.048 -0.101 0.000 1.332 301 H CB -0.103 29.573 29.762 -0.142 0.000 1.386 301 H HN 0.279 nan 8.280 nan 0.000 0.516 302 H N -0.821 118.173 119.070 -0.126 0.000 2.539 302 H HA 0.113 4.669 4.556 -0.000 0.000 0.269 302 H C 0.608 175.867 175.328 -0.116 0.000 0.980 302 H CA 0.499 56.453 56.048 -0.156 0.000 1.152 302 H CB 0.050 29.783 29.762 -0.047 0.000 1.407 302 H HN 0.348 nan 8.280 nan 0.000 0.564 303 N N 0.123 118.807 118.700 -0.028 0.000 2.727 303 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 303 N C -0.929 174.583 175.510 0.004 0.000 1.048 303 N CA 0.572 53.610 53.050 -0.021 0.000 0.714 303 N CB -0.980 37.482 38.487 -0.042 0.000 0.959 303 N HN 0.489 nan 8.380 nan 0.000 0.544 304 A N 0.099 122.936 122.820 0.029 0.000 2.306 304 A HA 0.639 4.959 4.320 -0.000 0.000 0.330 304 A C 0.164 177.749 177.584 0.001 0.000 1.146 304 A CA -0.537 51.508 52.037 0.012 0.000 0.827 304 A CB 0.845 19.852 19.000 0.011 0.000 1.178 304 A HN 0.405 nan 8.150 nan 0.000 0.490 305 Q N -0.274 119.531 119.800 0.008 0.000 2.227 305 Q HA 0.485 4.824 4.340 -0.000 0.000 0.245 305 Q C -1.212 174.801 176.000 0.022 0.000 0.926 305 Q CA -0.686 55.132 55.803 0.025 0.000 0.895 305 Q CB 1.793 30.583 28.738 0.087 0.000 1.230 305 Q HN 0.555 nan 8.270 nan 0.000 0.450 306 L N 2.400 123.646 121.223 0.039 0.000 2.294 306 L HA 0.400 4.740 4.340 -0.000 0.000 0.283 306 L C -1.211 175.722 176.870 0.105 0.000 1.015 306 L CA 0.174 55.043 54.840 0.049 0.000 0.831 306 L CB 0.882 42.990 42.059 0.082 0.000 1.217 306 L HN 0.639 nan 8.230 nan 0.000 0.420 307 M N 7.416 127.066 119.600 0.083 0.000 2.066 307 M HA 0.379 4.859 4.480 -0.000 0.000 0.264 307 M C -2.407 173.928 176.300 0.057 0.000 0.886 307 M CA -1.558 53.835 55.300 0.155 0.000 0.810 307 M CB 1.096 33.898 32.600 0.338 0.000 1.451 307 M HN 0.347 nan 8.290 nan 0.000 0.373 308 P HA -0.061 nan 4.420 nan 0.000 0.264 308 P C -0.510 176.731 177.300 -0.098 0.000 1.193 308 P CA 0.296 63.218 63.100 -0.297 0.000 0.763 308 P CB 0.181 31.296 31.700 -0.975 0.000 0.810 309 H N 3.364 122.354 119.070 -0.134 0.000 3.125 309 H HA 0.060 4.615 4.556 -0.000 0.000 0.310 309 H C 0.092 175.469 175.328 0.082 0.000 0.980 309 H CA 0.847 56.891 56.048 -0.007 0.000 1.422 309 H CB -0.017 29.726 29.762 -0.032 0.000 1.432 309 H HN 0.190 nan 8.280 nan 0.000 0.577 310 N N 5.903 124.445 118.700 -0.263 0.000 2.707 310 N HA 0.080 4.820 4.740 -0.000 0.000 0.249 310 N C -2.029 173.352 175.510 -0.215 0.000 1.299 310 N CA -0.579 52.408 53.050 -0.106 0.000 0.769 310 N CB 0.185 38.668 38.487 -0.007 0.000 1.236 310 N HN 0.672 nan 8.380 nan 0.000 0.524 311 W N 5.838 126.873 121.300 -0.442 0.000 2.162 311 W HA 0.381 5.041 4.660 -0.000 0.000 0.292 311 W C -0.984 175.420 176.519 -0.191 0.000 0.998 311 W CA -0.316 56.818 57.345 -0.351 0.000 1.570 311 W CB 0.494 29.705 29.460 -0.415 0.000 1.644 311 W HN 0.262 nan 8.180 nan 0.000 0.360 312 K N 0.487 120.728 120.400 -0.265 0.000 2.367 312 K HA 0.452 4.772 4.320 -0.000 0.000 0.314 312 K C -0.059 176.408 176.600 -0.222 0.000 0.977 312 K CA 0.054 56.249 56.287 -0.154 0.000 0.829 312 K CB 0.776 33.231 32.500 -0.075 0.000 3.516 312 K HN -0.054 nan 8.250 nan 0.000 1.221 313 T N -0.773 113.680 114.554 -0.168 0.000 2.905 313 T HA 0.349 4.699 4.350 -0.000 0.000 0.283 313 T C 0.970 175.559 174.700 -0.185 0.000 1.031 313 T CA -0.050 61.959 62.100 -0.151 0.000 1.002 313 T CB 1.424 70.245 68.868 -0.078 0.000 1.200 313 T HN 0.532 nan 8.240 nan 0.000 0.560 314 G N 0.157 108.862 108.800 -0.157 0.000 2.498 314 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.219 314 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.219 314 G C 1.332 176.167 174.900 -0.108 0.000 1.119 314 G CA 0.533 45.546 45.100 -0.145 0.000 0.766 314 G HN 0.679 nan 8.290 nan 0.000 0.552 315 I N 0.599 121.114 120.570 -0.092 0.000 2.202 315 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 315 I C 2.867 178.920 176.117 -0.107 0.000 1.091 315 I CA 1.403 62.665 61.300 -0.064 0.000 1.368 315 I CB -0.531 37.448 38.000 -0.035 0.000 1.058 315 I HN 0.052 nan 8.210 nan 0.000 0.410 316 T N 0.859 115.321 114.554 -0.153 0.000 2.867 316 T HA -0.050 4.299 4.350 -0.000 0.000 0.268 316 T C 2.035 176.523 174.700 -0.355 0.000 1.057 316 T CA 1.175 63.127 62.100 -0.246 0.000 1.136 316 T CB -0.209 68.540 68.868 -0.198 0.000 0.874 316 T HN 0.443 nan 8.240 nan 0.000 0.466 317 A N 1.522 124.157 122.820 -0.308 0.000 1.933 317 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 317 A C 2.631 180.159 177.584 -0.094 0.000 1.175 317 A CA 1.741 53.574 52.037 -0.340 0.000 0.628 317 A CB -1.014 17.753 19.000 -0.388 0.000 0.814 317 A HN 0.502 nan 8.150 nan 0.000 0.444 318 A N -0.180 122.613 122.820 -0.045 0.000 1.933 318 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 318 A C 2.481 180.126 177.584 0.102 0.000 1.175 318 A CA 1.976 54.058 52.037 0.075 0.000 0.628 318 A CB -0.929 18.115 19.000 0.073 0.000 0.814 318 A HN 1.029 nan 8.150 nan 0.000 0.444 319 A N -0.120 122.652 122.820 -0.080 0.000 1.930 319 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 319 A C 2.484 179.947 177.584 -0.202 0.000 1.175 319 A CA 1.940 53.891 52.037 -0.145 0.000 0.627 319 A CB -0.962 17.874 19.000 -0.273 0.000 0.815 319 A HN 1.040 nan 8.150 nan 0.000 0.443 320 A N -0.137 122.416 122.820 -0.445 0.000 1.933 320 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 320 A C 2.246 179.890 177.584 0.100 0.000 1.175 320 A CA 1.505 53.397 52.037 -0.242 0.000 0.628 320 A CB -0.465 18.389 19.000 -0.243 0.000 0.814 320 A HN 0.556 nan 8.150 nan 0.000 0.444 321 R N -1.294 119.276 120.500 0.117 0.000 2.073 321 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 321 R C 2.173 178.462 176.300 -0.018 0.000 1.134 321 R CA 1.540 57.677 56.100 0.062 0.000 0.952 321 R CB -0.539 29.787 30.300 0.043 0.000 0.850 321 R HN 0.695 nan 8.270 nan 0.000 0.433 322 H N -0.820 118.294 119.070 0.074 0.000 2.333 322 H HA -0.104 4.451 4.556 -0.000 0.000 0.302 322 H C 2.017 177.406 175.328 0.102 0.000 1.075 322 H CA 1.379 57.494 56.048 0.111 0.000 1.348 322 H CB -0.269 29.578 29.762 0.142 0.000 1.393 322 H HN 0.115 nan 8.280 nan 0.000 0.509 323 F N 1.623 121.645 119.950 0.119 0.000 2.095 323 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 323 F C 2.584 178.426 175.800 0.069 0.000 1.104 323 F CA 1.542 59.595 58.000 0.088 0.000 1.232 323 F CB -0.666 38.440 39.000 0.175 0.000 0.987 323 F HN 0.087 nan 8.300 nan 0.000 0.475 324 G N 0.036 108.892 108.800 0.093 0.000 2.442 324 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 324 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 324 G C 1.582 176.404 174.900 -0.130 0.000 1.141 324 G CA 1.043 46.134 45.100 -0.015 0.000 0.763 324 G HN 0.411 nan 8.290 nan 0.000 0.554 325 I N 0.171 120.653 120.570 -0.148 0.000 3.111 325 I HA 0.080 4.250 4.170 -0.000 0.000 0.272 325 I C 2.213 178.221 176.117 -0.181 0.000 1.268 325 I CA 0.478 61.658 61.300 -0.200 0.000 1.467 325 I CB 0.433 38.235 38.000 -0.329 0.000 1.087 325 I HN 0.036 nan 8.210 nan 0.000 0.467 326 V N -1.111 118.688 119.914 -0.192 0.000 3.431 326 V HA 0.039 4.159 4.120 -0.000 0.000 0.253 326 V C 1.006 176.978 176.094 -0.204 0.000 1.184 326 V CA 0.331 62.534 62.300 -0.161 0.000 1.104 326 V CB 0.310 32.042 31.823 -0.151 0.000 0.799 326 V HN 0.453 nan 8.190 nan 0.000 0.462 327 C N 3.066 122.147 119.300 -0.365 0.000 2.262 327 C HA 0.198 4.658 4.460 -0.000 0.000 0.413 327 C C 2.105 176.978 174.990 -0.196 0.000 1.019 327 C CA -0.532 58.250 59.018 -0.393 0.000 1.320 327 C CB -1.816 25.570 27.740 -0.590 0.000 1.657 327 C HN 0.713 nan 8.230 nan 0.000 0.510 328 H N 3.315 122.298 119.070 -0.146 0.000 2.546 328 H HA -0.069 4.487 4.556 -0.000 0.000 0.277 328 H C 1.622 176.908 175.328 -0.070 0.000 1.004 328 H CA 1.524 57.513 56.048 -0.098 0.000 1.231 328 H CB -0.306 29.410 29.762 -0.077 0.000 1.382 328 H HN 0.821 nan 8.280 nan 0.000 0.580 329 I N -0.820 119.452 120.570 -0.497 0.000 3.059 329 I HA 0.131 4.300 4.170 -0.000 0.000 0.270 329 I C -0.001 176.037 176.117 -0.131 0.000 1.238 329 I CA -0.092 61.011 61.300 -0.330 0.000 1.478 329 I CB 0.097 37.893 38.000 -0.339 0.000 1.097 329 I HN -0.082 nan 8.210 nan 0.000 0.455 330 S N 1.614 117.254 115.700 -0.101 0.000 2.442 330 S HA 0.166 4.636 4.470 -0.000 0.000 0.297 330 S C 0.810 175.376 174.600 -0.058 0.000 1.131 330 S CA -0.535 57.652 58.200 -0.022 0.000 1.092 330 S CB 1.960 65.179 63.200 0.031 0.000 0.998 330 S HN 0.371 nan 8.310 nan 0.000 0.478 331 E N 2.259 122.402 120.200 -0.095 0.000 2.106 331 E HA -0.103 4.246 4.350 -0.000 0.000 0.192 331 E C -0.695 175.626 176.600 -0.465 0.000 0.984 331 E CA 1.305 57.508 56.400 -0.328 0.000 0.806 331 E CB 0.173 29.600 29.700 -0.454 0.000 0.750 331 E HN 0.667 nan 8.360 nan 0.000 0.458 332 Y N -1.084 119.256 120.300 0.066 0.000 2.605 332 Y HA 0.422 4.972 4.550 -0.000 0.000 0.343 332 Y C -0.196 175.753 175.900 0.081 0.000 1.036 332 Y CA -1.325 56.807 58.100 0.053 0.000 1.065 332 Y CB 1.851 40.384 38.460 0.121 0.000 1.288 332 Y HN -0.153 nan 8.280 nan 0.000 0.481 333 V N -2.095 117.919 119.914 0.167 0.000 3.040 333 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 333 V C -0.523 175.373 176.094 -0.330 0.000 1.115 333 V CA -1.370 60.974 62.300 0.073 0.000 0.998 333 V CB 1.818 33.729 31.823 0.148 0.000 1.042 333 V HN 0.820 nan 8.190 nan 0.000 0.433 334 E N 1.050 120.961 120.200 -0.483 0.000 2.414 334 E HA 0.249 4.598 4.350 -0.000 0.000 0.263 334 E C -1.842 174.539 176.600 -0.364 0.000 1.000 334 E CA -0.067 55.783 56.400 -0.918 0.000 0.914 334 E CB 0.580 30.058 29.700 -0.369 0.000 0.948 334 E HN 0.755 nan 8.360 nan 0.000 0.444 335 Y N 4.038 124.026 120.300 -0.520 0.000 2.433 335 Y HA 0.313 4.863 4.550 -0.000 0.000 0.337 335 Y C -1.485 174.409 175.900 -0.011 0.000 1.026 335 Y CA -1.165 56.785 58.100 -0.249 0.000 1.037 335 Y CB 1.323 39.572 38.460 -0.352 0.000 1.245 335 Y HN 0.513 nan 8.280 nan 0.000 0.443 336 L N 6.832 127.855 121.223 -0.333 0.000 2.264 336 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 336 L C -1.308 175.526 176.870 -0.060 0.000 1.039 336 L CA -0.071 54.648 54.840 -0.202 0.000 0.829 336 L CB 0.077 41.756 42.059 -0.634 0.000 1.211 336 L HN 0.696 nan 8.230 nan 0.000 0.427 337 H N 6.217 125.487 119.070 0.333 0.000 2.472 337 H HA 0.431 4.986 4.556 -0.000 0.000 0.338 337 H C -2.163 173.222 175.328 0.094 0.000 1.133 337 H CA -1.976 54.266 56.048 0.324 0.000 1.216 337 H CB 2.364 32.399 29.762 0.455 0.000 1.497 337 H HN 0.435 nan 8.280 nan 0.000 0.500 338 P HA -0.095 nan 4.420 nan 0.000 0.222 338 P C 0.738 178.022 177.300 -0.027 0.000 1.147 338 P CA 0.850 63.879 63.100 -0.119 0.000 0.790 338 P CB 0.413 31.972 31.700 -0.235 0.000 0.780 339 D N -1.541 118.883 120.400 0.041 0.000 2.265 339 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 339 D C 0.866 176.954 176.300 -0.354 0.000 0.977 339 D CA 1.128 54.938 54.000 -0.316 0.000 0.871 339 D CB -0.389 39.927 40.800 -0.807 0.000 0.925 339 D HN 0.257 nan 8.370 nan 0.000 0.485 340 F N -2.018 118.065 119.950 0.222 0.000 2.682 340 F HA 0.267 4.794 4.527 -0.000 0.000 0.308 340 F C 0.338 176.385 175.800 0.412 0.000 1.093 340 F CA -0.666 57.491 58.000 0.262 0.000 1.244 340 F CB 0.312 39.483 39.000 0.284 0.000 1.052 340 F HN -0.091 nan 8.300 nan 0.000 0.573 341 W N 0.410 121.814 121.300 0.173 0.000 3.439 341 W HA 0.218 4.878 4.660 -0.000 0.000 0.323 341 W C -0.761 175.775 176.519 0.028 0.000 1.174 341 W CA -0.566 56.853 57.345 0.123 0.000 1.224 341 W CB 1.532 31.006 29.460 0.024 0.000 1.348 341 W HN -0.255 nan 8.180 nan 0.000 0.498 342 N N 2.217 120.502 118.700 -0.691 0.000 2.235 342 N HA 0.176 4.916 4.740 -0.000 0.000 0.209 342 N C 0.689 175.855 175.510 -0.572 0.000 1.122 342 N CA 0.142 52.886 53.050 -0.509 0.000 0.845 342 N CB 0.392 38.662 38.487 -0.361 0.000 1.004 342 N HN 0.466 nan 8.380 nan 0.000 0.499 343 G N -0.517 107.772 108.800 -0.851 0.000 2.321 343 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.237 343 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.237 343 G C 0.967 175.793 174.900 -0.124 0.000 1.282 343 G CA 0.023 44.959 45.100 -0.273 0.000 0.886 343 G HN 0.199 nan 8.290 nan 0.000 0.528 344 T N 2.828 117.346 114.554 -0.059 0.000 2.684 344 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 344 T C 2.475 177.118 174.700 -0.096 0.000 1.036 344 T CA 1.266 63.333 62.100 -0.054 0.000 1.148 344 T CB -0.195 68.703 68.868 0.050 0.000 0.863 344 T HN 0.349 nan 8.240 nan 0.000 0.436 345 L N 0.658 121.873 121.223 -0.013 0.000 2.027 345 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 345 L C 2.967 179.768 176.870 -0.114 0.000 1.074 345 L CA 1.363 56.178 54.840 -0.041 0.000 0.745 345 L CB -1.397 40.689 42.059 0.045 0.000 0.898 345 L HN 0.306 nan 8.230 nan 0.000 0.433 346 T N -0.809 113.702 114.554 -0.072 0.000 2.699 346 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 346 T C 1.920 176.531 174.700 -0.150 0.000 1.036 346 T CA 1.255 63.295 62.100 -0.100 0.000 1.147 346 T CB -0.107 68.773 68.868 0.020 0.000 0.862 346 T HN 0.311 nan 8.240 nan 0.000 0.446 347 Q N 0.259 119.958 119.800 -0.167 0.000 2.269 347 Q HA 0.112 4.451 4.340 -0.000 0.000 0.201 347 Q C 2.017 177.861 176.000 -0.260 0.000 0.946 347 Q CA 1.080 56.767 55.803 -0.194 0.000 0.877 347 Q CB 0.072 28.702 28.738 -0.180 0.000 0.963 347 Q HN 0.622 nan 8.270 nan 0.000 0.472 348 Q N -1.069 118.503 119.800 -0.379 0.000 2.342 348 Q HA 0.097 4.437 4.340 -0.000 0.000 0.261 348 Q C 1.698 177.289 176.000 -0.683 0.000 0.841 348 Q CA -0.223 55.201 55.803 -0.631 0.000 0.969 348 Q CB 0.429 28.547 28.738 -1.033 0.000 1.136 348 Q HN 0.073 nan 8.270 nan 0.000 0.528 349 L N 1.255 122.192 121.223 -0.477 0.000 2.046 349 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 349 L C 1.022 177.806 176.870 -0.142 0.000 1.077 349 L CA 1.629 56.336 54.840 -0.223 0.000 0.747 349 L CB -0.220 41.799 42.059 -0.067 0.000 0.896 349 L HN 0.202 nan 8.230 nan 0.000 0.432 350 T N -2.828 111.636 114.554 -0.150 0.000 2.942 350 T HA 0.600 4.950 4.350 -0.000 0.000 0.289 350 T C -0.391 174.244 174.700 -0.109 0.000 1.044 350 T CA -0.827 61.212 62.100 -0.101 0.000 1.023 350 T CB 1.707 70.527 68.868 -0.080 0.000 1.123 350 T HN 0.004 nan 8.240 nan 0.000 0.512 351 L N 1.424 122.603 121.223 -0.073 0.000 2.334 351 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 351 L C 0.755 177.596 176.870 -0.048 0.000 1.013 351 L CA -1.045 53.756 54.840 -0.065 0.000 0.816 351 L CB 1.205 43.236 42.059 -0.046 0.000 1.278 351 L HN 0.911 nan 8.230 nan 0.000 0.431 352 N N 1.503 120.174 118.700 -0.048 0.000 2.758 352 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 352 N C -0.369 175.128 175.510 -0.023 0.000 1.076 352 N CA 0.276 53.309 53.050 -0.030 0.000 0.696 352 N CB -0.144 38.334 38.487 -0.015 0.000 0.979 352 N HN 0.635 nan 8.380 nan 0.000 0.550 353 E N 0.885 121.058 120.200 -0.046 0.000 2.442 353 E HA 0.095 4.445 4.350 -0.000 0.000 0.262 353 E C -1.796 174.814 176.600 0.016 0.000 1.004 353 E CA -0.648 55.730 56.400 -0.038 0.000 0.928 353 E CB 0.197 29.816 29.700 -0.134 0.000 0.937 353 E HN 0.301 nan 8.360 nan 0.000 0.446 354 P HA 0.084 nan 4.420 nan 0.000 0.271 354 P C -0.156 177.232 177.300 0.147 0.000 1.216 354 P CA -0.278 62.866 63.100 0.073 0.000 0.776 354 P CB 0.579 32.310 31.700 0.053 0.000 0.881 355 K N 2.324 122.769 120.400 0.076 0.000 2.258 355 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 355 K C -0.282 176.295 176.600 -0.039 0.000 1.007 355 K CA -0.121 56.190 56.287 0.040 0.000 0.941 355 K CB -0.149 32.344 32.500 -0.012 0.000 0.966 355 K HN 0.324 nan 8.250 nan 0.000 0.480 356 I N 5.115 125.564 120.570 -0.203 0.000 2.337 356 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 356 I C -0.373 175.661 176.117 -0.139 0.000 1.046 356 I CA -0.058 61.104 61.300 -0.229 0.000 1.324 356 I CB 0.403 38.116 38.000 -0.479 0.000 1.409 356 I HN 0.403 nan 8.210 nan 0.000 0.494 357 I N 6.017 126.544 120.570 -0.072 0.000 2.420 357 I HA 0.213 4.382 4.170 -0.000 0.000 0.282 357 I C -0.157 175.944 176.117 -0.026 0.000 1.019 357 I CA -0.411 60.859 61.300 -0.049 0.000 1.130 357 I CB 1.247 39.225 38.000 -0.037 0.000 1.262 357 I HN 0.557 nan 8.210 nan 0.000 0.454 358 D N 5.369 125.755 120.400 -0.023 0.000 2.689 358 D HA -0.195 4.445 4.640 -0.000 0.000 0.237 358 D C 1.209 177.524 176.300 0.024 0.000 1.148 358 D CA 1.708 55.706 54.000 -0.002 0.000 0.656 358 D CB -0.650 40.149 40.800 -0.002 0.000 1.050 358 D HN 1.111 nan 8.370 nan 0.000 0.426 359 G N -1.954 106.870 108.800 0.040 0.000 2.212 359 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.266 359 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.266 359 G C 0.492 175.476 174.900 0.140 0.000 0.978 359 G CA 0.779 45.956 45.100 0.128 0.000 0.632 359 G HN 1.399 nan 8.290 nan 0.000 0.537 360 A N -0.370 122.484 122.820 0.057 0.000 2.320 360 A HA 0.889 5.209 4.320 -0.000 0.000 0.334 360 A C -0.157 177.420 177.584 -0.012 0.000 1.147 360 A CA -0.137 51.909 52.037 0.015 0.000 0.820 360 A CB 1.190 20.182 19.000 -0.013 0.000 1.218 360 A HN 1.775 nan 8.150 nan 0.000 0.482 361 I N -0.379 120.153 120.570 -0.064 0.000 2.465 361 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 361 I C -0.059 176.005 176.117 -0.088 0.000 1.014 361 I CA -0.405 60.845 61.300 -0.083 0.000 1.093 361 I CB 1.751 39.663 38.000 -0.146 0.000 1.267 361 I HN 0.800 nan 8.210 nan 0.000 0.431 362 E N 5.443 125.607 120.200 -0.060 0.000 2.415 362 E HA 0.192 4.542 4.350 -0.000 0.000 0.263 362 E C -1.254 175.297 176.600 -0.082 0.000 0.995 362 E CA -0.374 55.988 56.400 -0.064 0.000 0.915 362 E CB 0.950 30.629 29.700 -0.035 0.000 0.951 362 E HN 0.615 nan 8.360 nan 0.000 0.449 363 V N 5.411 125.248 119.914 -0.128 0.000 2.333 363 V HA 0.123 4.243 4.120 -0.000 0.000 0.274 363 V C 0.323 176.356 176.094 -0.103 0.000 1.028 363 V CA -0.516 61.673 62.300 -0.185 0.000 0.851 363 V CB 0.791 32.412 31.823 -0.337 0.000 1.000 363 V HN 0.756 nan 8.190 nan 0.000 0.456 364 S N 2.386 118.073 115.700 -0.021 0.000 2.632 364 S HA 0.256 4.726 4.470 -0.000 0.000 0.267 364 S C 0.462 175.165 174.600 0.172 0.000 1.276 364 S CA -0.335 57.904 58.200 0.065 0.000 0.998 364 S CB 1.185 64.429 63.200 0.072 0.000 0.953 364 S HN 0.828 nan 8.310 nan 0.000 0.547 365 D N -0.743 119.755 120.400 0.162 0.000 2.395 365 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 365 D C -0.084 176.284 176.300 0.114 0.000 1.146 365 D CA -0.356 53.751 54.000 0.179 0.000 0.830 365 D CB -0.383 40.503 40.800 0.144 0.000 0.958 365 D HN 0.457 nan 8.370 nan 0.000 0.501 366 K N 1.149 121.619 120.400 0.117 0.000 2.414 366 K HA 0.174 4.494 4.320 -0.000 0.000 0.272 366 K C -2.331 174.317 176.600 0.080 0.000 0.993 366 K CA -1.239 55.098 56.287 0.084 0.000 0.964 366 K CB 0.279 32.826 32.500 0.079 0.000 0.925 366 K HN 0.053 nan 8.250 nan 0.000 0.487 367 P HA -0.033 nan 4.420 nan 0.000 0.269 367 P C 0.375 177.675 177.300 0.001 0.000 1.209 367 P CA 0.522 63.628 63.100 0.010 0.000 0.776 367 P CB 0.762 32.458 31.700 -0.007 0.000 0.876 368 G N 1.538 110.324 108.800 -0.023 0.000 2.566 368 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 368 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 368 G C 0.757 175.544 174.900 -0.188 0.000 1.225 368 G CA 0.145 45.210 45.100 -0.058 0.000 0.966 368 G HN 0.485 nan 8.290 nan 0.000 0.560 369 L N 2.103 123.222 121.223 -0.173 0.000 2.478 369 L HA 0.318 4.658 4.340 -0.000 0.000 0.223 369 L C 2.233 179.131 176.870 0.046 0.000 1.140 369 L CA 1.015 55.703 54.840 -0.252 0.000 0.842 369 L CB -0.644 41.356 42.059 -0.097 0.000 0.953 369 L HN 2.051 nan 8.230 nan 0.000 0.452 370 G N 1.509 110.348 108.800 0.065 0.000 2.272 370 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.280 370 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.280 370 G C -0.048 174.902 174.900 0.083 0.000 1.067 370 G CA -0.162 45.004 45.100 0.111 0.000 0.902 370 G HN 0.287 nan 8.290 nan 0.000 0.500 371 I N -0.273 120.330 120.570 0.055 0.000 2.365 371 I HA 0.375 4.544 4.170 -0.000 0.000 0.291 371 I C 0.407 176.548 176.117 0.039 0.000 1.004 371 I CA -0.544 60.784 61.300 0.046 0.000 1.311 371 I CB 1.498 39.528 38.000 0.050 0.000 1.401 371 I HN 0.083 nan 8.210 nan 0.000 0.491 372 E N 5.763 125.978 120.200 0.024 0.000 2.070 372 E HA 0.317 4.667 4.350 -0.000 0.000 0.261 372 E C -1.091 175.509 176.600 -0.001 0.000 0.926 372 E CA -0.618 55.791 56.400 0.015 0.000 0.760 372 E CB 0.856 30.559 29.700 0.005 0.000 1.133 372 E HN 0.325 nan 8.360 nan 0.000 0.420 373 L N 3.949 125.178 121.223 0.010 0.000 2.331 373 L HA 0.319 4.659 4.340 -0.000 0.000 0.278 373 L C -0.071 176.763 176.870 -0.060 0.000 1.106 373 L CA -0.137 54.685 54.840 -0.030 0.000 0.824 373 L CB 0.735 42.771 42.059 -0.038 0.000 1.142 373 L HN 0.334 nan 8.230 nan 0.000 0.443 374 N N 5.645 124.308 118.700 -0.061 0.000 2.671 374 N HA 0.034 4.774 4.740 -0.000 0.000 0.274 374 N C 0.994 176.479 175.510 -0.042 0.000 1.188 374 N CA 0.034 53.063 53.050 -0.036 0.000 1.065 374 N CB 0.083 38.547 38.487 -0.037 0.000 1.415 374 N HN 0.643 nan 8.380 nan 0.000 0.511 375 I N 0.936 121.440 120.570 -0.110 0.000 2.226 375 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 375 I C 1.981 178.033 176.117 -0.109 0.000 1.100 375 I CA 0.841 62.004 61.300 -0.229 0.000 1.374 375 I CB -0.369 37.522 38.000 -0.182 0.000 1.057 375 I HN 0.553 nan 8.210 nan 0.000 0.413 376 E N 0.660 120.847 120.200 -0.021 0.000 2.070 376 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 376 E C 2.160 178.781 176.600 0.033 0.000 1.004 376 E CA 1.732 58.139 56.400 0.013 0.000 0.805 376 E CB -0.269 29.451 29.700 0.034 0.000 0.744 376 E HN 0.401 nan 8.360 nan 0.000 0.451 377 F N 0.981 120.885 119.950 -0.077 0.000 2.102 377 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 377 F C 2.217 177.975 175.800 -0.069 0.000 1.105 377 F CA 1.125 59.086 58.000 -0.065 0.000 1.239 377 F CB -0.320 38.640 39.000 -0.068 0.000 0.991 377 F HN -0.192 nan 8.300 nan 0.000 0.474 378 V N 0.373 120.254 119.914 -0.054 0.000 2.343 378 V HA -0.308 3.811 4.120 -0.000 0.000 0.247 378 V C 2.264 178.272 176.094 -0.143 0.000 1.051 378 V CA 2.346 64.559 62.300 -0.145 0.000 1.036 378 V CB -0.746 30.957 31.823 -0.200 0.000 0.654 378 V HN 0.344 nan 8.190 nan 0.000 0.451 379 E N -0.520 119.621 120.200 -0.099 0.000 2.110 379 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 379 E C 2.341 178.892 176.600 -0.082 0.000 0.988 379 E CA 1.259 57.634 56.400 -0.042 0.000 0.804 379 E CB -0.138 29.562 29.700 -0.000 0.000 0.745 379 E HN 0.634 nan 8.360 nan 0.000 0.458 380 Q N 0.003 119.720 119.800 -0.138 0.000 1.985 380 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 380 Q C 2.540 178.424 176.000 -0.193 0.000 0.996 380 Q CA 2.413 58.117 55.803 -0.165 0.000 0.851 380 Q CB -0.237 28.369 28.738 -0.220 0.000 0.921 380 Q HN 0.363 nan 8.270 nan 0.000 0.418 381 V N -1.522 118.204 119.914 -0.314 0.000 2.548 381 V HA -0.153 3.966 4.120 -0.000 0.000 0.249 381 V C 2.168 178.184 176.094 -0.129 0.000 1.055 381 V CA 2.027 64.170 62.300 -0.261 0.000 1.065 381 V CB -1.231 30.358 31.823 -0.389 0.000 0.681 381 V HN 0.553 nan 8.190 nan 0.000 0.462 382 T N -2.852 111.646 114.554 -0.094 0.000 2.985 382 T HA 0.279 4.629 4.350 -0.000 0.000 0.266 382 T C 1.991 176.681 174.700 -0.017 0.000 1.076 382 T CA 1.471 63.555 62.100 -0.027 0.000 1.135 382 T CB -0.069 68.811 68.868 0.020 0.000 0.890 382 T HN 1.620 nan 8.240 nan 0.000 0.480 383 G N 0.531 109.314 108.800 -0.028 0.000 2.267 383 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 383 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 383 G C 0.150 175.051 174.900 0.001 0.000 0.998 383 G CA 0.798 45.889 45.100 -0.015 0.000 0.620 383 G HN 1.338 nan 8.290 nan 0.000 0.529 384 H N 1.164 120.244 119.070 0.016 0.000 2.492 384 H HA 0.813 5.368 4.556 -0.000 0.000 0.345 384 H C 0.692 176.056 175.328 0.060 0.000 1.136 384 H CA 0.162 56.227 56.048 0.029 0.000 1.202 384 H CB 1.113 30.890 29.762 0.024 0.000 1.524 384 H HN 0.626 nan 8.280 nan 0.000 0.506 385 K N 1.259 121.692 120.400 0.056 0.000 2.143 385 K HA 0.374 4.694 4.320 -0.000 0.000 0.239 385 K C -1.037 175.648 176.600 0.141 0.000 1.048 385 K CA -0.247 56.096 56.287 0.093 0.000 0.867 385 K CB 0.522 33.059 32.500 0.061 0.000 1.088 385 K HN 0.511 nan 8.250 nan 0.000 0.510 386 F N 0.000 119.933 119.950 -0.029 0.000 2.286 386 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 386 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 386 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574