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 2b8h_1_A DATA FIRST_RESID 82 DATA SEQUENCE REFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VSCDPDECRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRDLISW PLSSPPTVYN SRVECIGWSS DATA SEQUENCE TScHDGRARM SICISGPNNN ASAVIWYNRR PVTEINTWAR NILRTQESEc DATA SEQUENCE VcQNGVcPVV FTDGSATGPA ETRIYYFKEG KILKWEPLTG TAKHIEEcSc DATA SEQUENCE YGEQAGVTcT cRDNWQGSNR PVIQIDPVAM THTSQYIcSP VLTDNPRPND DATA SEQUENCE PTVGKcNDPY PGNNNNGVKG FSYLDGGNTW LGRTISVASR SGYEMLKVPN DATA SEQUENCE ALTDDRSKPT QGQTIVLNTD WSGYSGSFMD YWAEGEcYRA cFYVELIRGR DATA SEQUENCE PKEDKVWWTS NSIVSMcSST EFLGQWNWPD GAKIEYFL 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.271 176.300 -0.048 0.000 0.893 82 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 82 R CB 0.000 30.302 30.300 0.004 0.000 0.687 83 E N 0.503 120.714 120.200 0.018 0.000 2.191 83 E HA 0.353 4.703 4.350 0.001 0.000 0.274 83 E C -1.075 175.595 176.600 0.118 0.000 0.948 83 E CA -0.999 55.410 56.400 0.015 0.000 0.802 83 E CB 0.975 30.729 29.700 0.091 0.000 1.137 83 E HN -0.078 nan 8.360 nan 0.000 0.397 84 F N 2.309 122.366 119.950 0.179 0.000 2.623 84 F HA -0.086 4.442 4.527 0.001 0.000 0.383 84 F C 1.337 177.265 175.800 0.213 0.000 1.077 84 F CA 0.228 58.349 58.000 0.202 0.000 1.268 84 F CB -0.031 39.059 39.000 0.149 0.000 1.053 84 F HN 0.355 nan 8.300 nan 0.000 0.571 85 N N 3.170 122.159 118.700 0.482 0.000 2.513 85 N HA 0.003 4.744 4.740 0.001 0.000 0.268 85 N C -0.817 174.790 175.510 0.162 0.000 1.180 85 N CA -0.376 52.845 53.050 0.285 0.000 0.948 85 N CB 0.298 38.901 38.487 0.194 0.000 1.083 85 N HN 0.511 nan 8.380 nan 0.000 0.455 86 N N 3.102 121.878 118.700 0.127 0.000 2.405 86 N HA 0.267 5.008 4.740 0.001 0.000 0.299 86 N C -0.318 175.258 175.510 0.111 0.000 1.075 86 N CA -0.426 52.680 53.050 0.094 0.000 0.884 86 N CB 1.605 40.152 38.487 0.100 0.000 1.194 86 N HN 0.468 nan 8.380 nan 0.000 0.491 87 L N 1.717 123.000 121.223 0.099 0.000 2.376 87 L HA 0.111 4.451 4.340 0.001 0.000 0.250 87 L C 1.599 178.600 176.870 0.219 0.000 1.335 87 L CA -0.093 54.884 54.840 0.228 0.000 1.214 87 L CB -0.925 41.216 42.059 0.137 0.000 1.395 87 L HN 0.651 nan 8.230 nan 0.000 0.424 88 T N -3.047 111.605 114.554 0.163 0.000 3.067 88 T HA 0.077 4.428 4.350 0.001 0.000 0.257 88 T C 0.842 175.512 174.700 -0.049 0.000 1.105 88 T CA 0.145 62.273 62.100 0.047 0.000 1.104 88 T CB 0.125 69.006 68.868 0.022 0.000 0.925 88 T HN 0.314 nan 8.240 nan 0.000 0.498 89 K N 0.767 121.036 120.400 -0.217 0.000 2.123 89 K HA 0.641 4.962 4.320 0.001 0.000 0.248 89 K C 0.580 177.056 176.600 -0.206 0.000 0.969 89 K CA -0.902 55.122 56.287 -0.439 0.000 0.882 89 K CB 1.473 33.342 32.500 -1.052 0.000 1.080 89 K HN 0.227 nan 8.250 nan 0.000 0.441 90 G N 0.753 109.479 108.800 -0.123 0.000 2.537 90 G HA2 0.398 4.359 3.960 0.001 0.000 0.297 90 G HA3 0.398 4.359 3.960 0.001 0.000 0.297 90 G C -0.442 174.478 174.900 0.034 0.000 1.310 90 G CA -0.891 44.223 45.100 0.024 0.000 1.027 90 G HN 0.355 nan 8.290 nan 0.000 0.505 91 L N -0.252 121.032 121.223 0.101 0.000 2.417 91 L HA 0.197 4.538 4.340 0.001 0.000 0.268 91 L C 0.464 177.315 176.870 -0.031 0.000 1.158 91 L CA -0.777 54.097 54.840 0.056 0.000 0.819 91 L CB 0.817 42.912 42.059 0.059 0.000 1.112 91 L HN 0.403 nan 8.230 nan 0.000 0.458 92 c N 0.857 119.403 118.600 -0.089 0.000 2.700 92 c HA 0.087 4.658 4.570 0.001 0.000 0.397 92 c C 1.045 175.050 174.090 -0.142 0.000 1.301 92 c CA -0.650 55.606 56.329 -0.122 0.000 2.219 92 c CB -0.128 42.287 42.510 -0.159 0.000 2.699 92 c HN 0.695 nan 8.230 nan 0.000 0.669 93 T N 2.893 117.373 114.554 -0.124 0.000 2.829 93 T HA 0.184 4.534 4.350 0.001 0.000 0.293 93 T C 0.013 174.566 174.700 -0.245 0.000 0.970 93 T CA 0.502 62.529 62.100 -0.123 0.000 1.168 93 T CB -0.258 68.561 68.868 -0.082 0.000 0.911 93 T HN 0.370 nan 8.240 nan 0.000 0.535 94 I N 4.539 124.957 120.570 -0.254 0.000 2.287 94 I HA 0.212 4.383 4.170 0.001 0.000 0.290 94 I C 1.026 176.939 176.117 -0.339 0.000 1.069 94 I CA -0.406 60.572 61.300 -0.536 0.000 1.237 94 I CB 0.533 38.028 38.000 -0.841 0.000 1.418 94 I HN 0.548 nan 8.210 nan 0.000 0.481 95 N N 3.456 121.841 118.700 -0.524 0.000 2.282 95 N HA 0.093 4.834 4.740 0.001 0.000 0.185 95 N C 0.096 175.280 175.510 -0.543 0.000 1.099 95 N CA 0.203 52.880 53.050 -0.620 0.000 0.878 95 N CB 0.660 38.397 38.487 -1.250 0.000 0.993 95 N HN 0.722 nan 8.380 nan 0.000 0.481 96 S N -1.422 113.872 115.700 -0.678 0.000 2.656 96 S HA 0.513 4.984 4.470 0.001 0.000 0.265 96 S C -2.216 171.856 174.600 -0.880 0.000 1.132 96 S CA -1.058 56.828 58.200 -0.523 0.000 0.819 96 S CB 0.868 63.985 63.200 -0.138 0.000 1.119 96 S HN 0.131 nan 8.310 nan 0.000 0.476 97 W N 1.131 122.336 121.300 -0.158 0.000 2.702 97 W HA 0.677 5.338 4.660 0.002 0.000 0.331 97 W C -0.215 176.298 176.519 -0.011 0.000 1.049 97 W CA -0.274 56.987 57.345 -0.140 0.000 1.230 97 W CB 1.322 30.767 29.460 -0.026 0.000 1.408 97 W HN 1.013 nan 8.180 nan 0.000 0.492 98 H N 0.522 119.689 119.070 0.162 0.000 2.529 98 H HA 0.602 5.159 4.556 0.001 0.000 0.348 98 H C -0.551 174.831 175.328 0.089 0.000 1.152 98 H CA -1.413 54.713 56.048 0.131 0.000 1.202 98 H CB 1.148 30.949 29.762 0.065 0.000 1.562 98 H HN 0.385 nan 8.280 nan 0.000 0.515 99 I N 3.895 124.583 120.570 0.196 0.000 2.826 99 I HA -0.098 4.073 4.170 0.001 0.000 0.295 99 I C -0.144 176.075 176.117 0.170 0.000 1.213 99 I CA 0.675 61.947 61.300 -0.047 0.000 1.436 99 I CB -0.302 37.558 38.000 -0.234 0.000 1.348 99 I HN 0.797 nan 8.210 nan 0.000 0.570 100 Y N 6.901 127.135 120.300 -0.110 0.000 2.569 100 Y HA 0.554 5.105 4.550 0.001 0.000 0.278 100 Y C 0.902 176.810 175.900 0.013 0.000 1.130 100 Y CA 0.832 58.941 58.100 0.015 0.000 1.280 100 Y CB 0.061 38.524 38.460 0.004 0.000 1.379 100 Y HN 0.519 nan 8.280 nan 0.000 0.508 101 G N 0.308 109.111 108.800 0.003 0.000 2.704 101 G HA2 0.513 4.474 3.960 0.001 0.000 0.293 101 G HA3 0.513 4.474 3.960 0.001 0.000 0.293 101 G C -2.005 172.964 174.900 0.116 0.000 1.421 101 G CA -0.888 44.213 45.100 0.003 0.000 0.870 101 G HN 0.017 nan 8.290 nan 0.000 0.492 102 K N 0.195 120.695 120.400 0.166 0.000 2.575 102 K HA 0.253 4.574 4.320 0.001 0.000 0.255 102 K C -0.701 176.052 176.600 0.256 0.000 0.953 102 K CA -0.534 55.860 56.287 0.179 0.000 0.840 102 K CB 1.736 34.273 32.500 0.061 0.000 1.303 102 K HN 0.553 nan 8.250 nan 0.000 0.438 103 D N 2.422 123.028 120.400 0.345 0.000 2.367 103 D HA -0.022 4.619 4.640 0.001 0.000 0.207 103 D C -0.176 176.243 176.300 0.199 0.000 1.034 103 D CA 0.119 54.317 54.000 0.330 0.000 0.861 103 D CB 0.071 41.195 40.800 0.539 0.000 0.943 103 D HN 0.624 nan 8.370 nan 0.000 0.515 104 N N 0.276 119.079 118.700 0.171 0.000 2.721 104 N HA -0.214 4.527 4.740 0.001 0.000 0.249 104 N C 0.935 176.513 175.510 0.114 0.000 1.072 104 N CA 0.756 53.889 53.050 0.139 0.000 0.710 104 N CB -1.144 37.421 38.487 0.130 0.000 0.993 104 N HN 0.482 nan 8.380 nan 0.000 0.547 105 A N -0.371 122.511 122.820 0.104 0.000 1.929 105 A HA -0.007 4.313 4.320 0.001 0.000 0.216 105 A C 2.165 179.765 177.584 0.027 0.000 1.176 105 A CA 1.652 53.715 52.037 0.043 0.000 0.628 105 A CB -0.108 18.898 19.000 0.012 0.000 0.816 105 A HN 0.190 nan 8.150 nan 0.000 0.444 106 V N -0.025 119.925 119.914 0.059 0.000 2.358 106 V HA -0.248 3.873 4.120 0.001 0.000 0.246 106 V C 2.565 178.800 176.094 0.236 0.000 1.047 106 V CA 2.108 64.463 62.300 0.091 0.000 1.035 106 V CB -0.889 30.990 31.823 0.094 0.000 0.658 106 V HN 0.504 nan 8.190 nan 0.000 0.452 107 R N -0.077 120.545 120.500 0.203 0.000 2.097 107 R HA -0.168 4.172 4.340 0.001 0.000 0.236 107 R C 2.274 178.656 176.300 0.137 0.000 1.135 107 R CA 2.130 58.350 56.100 0.200 0.000 0.934 107 R CB -0.542 29.850 30.300 0.155 0.000 0.846 107 R HN 0.424 nan 8.270 nan 0.000 0.431 108 I N -0.301 120.324 120.570 0.093 0.000 2.226 108 I HA -0.183 3.988 4.170 0.001 0.000 0.245 108 I C 2.396 178.529 176.117 0.026 0.000 1.100 108 I CA 1.514 62.842 61.300 0.047 0.000 1.374 108 I CB -0.521 37.499 38.000 0.034 0.000 1.057 108 I HN 0.361 nan 8.210 nan 0.000 0.413 109 G N -0.172 108.648 108.800 0.035 0.000 2.598 109 G HA2 -0.203 3.758 3.960 0.001 0.000 0.215 109 G HA3 -0.203 3.758 3.960 0.001 0.000 0.215 109 G C 1.509 176.445 174.900 0.059 0.000 1.131 109 G CA 0.089 45.193 45.100 0.007 0.000 0.785 109 G HN 0.305 nan 8.290 nan 0.000 0.539 110 E N 0.962 121.211 120.200 0.081 0.000 2.209 110 E HA -0.173 4.178 4.350 0.001 0.000 0.196 110 E C 0.334 176.830 176.600 -0.174 0.000 0.993 110 E CA 1.235 57.506 56.400 -0.215 0.000 0.819 110 E CB 0.043 29.493 29.700 -0.416 0.000 0.745 110 E HN 0.459 nan 8.360 nan 0.000 0.477 111 D N -0.407 119.940 120.400 -0.089 0.000 3.078 111 D HA 0.113 4.754 4.640 0.001 0.000 0.363 111 D C -1.411 174.867 176.300 -0.037 0.000 1.391 111 D CA 0.003 53.959 54.000 -0.073 0.000 0.754 111 D CB 0.163 40.909 40.800 -0.090 0.000 1.238 111 D HN 0.060 nan 8.370 nan 0.000 0.500 112 S N -1.149 114.533 115.700 -0.030 0.000 2.636 112 S HA 0.394 4.865 4.470 0.001 0.000 0.268 112 S C -1.333 173.243 174.600 -0.041 0.000 1.159 112 S CA -1.052 57.139 58.200 -0.015 0.000 0.815 112 S CB 1.230 64.427 63.200 -0.005 0.000 1.130 112 S HN -0.098 nan 8.310 nan 0.000 0.471 113 D N 1.596 121.970 120.400 -0.044 0.000 2.631 113 D HA 0.388 5.028 4.640 0.001 0.000 0.227 113 D C -0.424 175.729 176.300 -0.245 0.000 1.146 113 D CA 0.030 53.945 54.000 -0.142 0.000 1.009 113 D CB 0.549 41.248 40.800 -0.169 0.000 1.057 113 D HN 0.374 nan 8.370 nan 0.000 0.509 114 V N 2.008 121.801 119.914 -0.202 0.000 2.465 114 V HA 0.209 4.329 4.120 0.001 0.000 0.279 114 V C 0.787 176.721 176.094 -0.268 0.000 1.045 114 V CA -0.774 61.376 62.300 -0.249 0.000 0.938 114 V CB 1.551 33.256 31.823 -0.197 0.000 0.986 114 V HN 0.251 nan 8.190 nan 0.000 0.467 115 L N 4.810 125.842 121.223 -0.319 0.000 2.380 115 L HA 0.286 4.627 4.340 0.001 0.000 0.273 115 L C 0.085 176.800 176.870 -0.259 0.000 1.138 115 L CA -0.306 54.366 54.840 -0.279 0.000 0.832 115 L CB 1.099 42.977 42.059 -0.300 0.000 1.124 115 L HN 0.360 nan 8.230 nan 0.000 0.454 116 V N 2.553 122.343 119.914 -0.206 0.000 2.655 116 V HA 0.177 4.298 4.120 0.001 0.000 0.300 116 V C 0.656 176.676 176.094 -0.123 0.000 1.044 116 V CA 0.178 62.372 62.300 -0.176 0.000 1.095 116 V CB 0.865 32.614 31.823 -0.123 0.000 0.952 116 V HN 1.011 nan 8.190 nan 0.000 0.485 117 T N 3.668 118.163 114.554 -0.098 0.000 2.804 117 T HA 0.825 5.176 4.350 0.001 0.000 0.290 117 T C -0.615 174.076 174.700 -0.014 0.000 1.099 117 T CA -1.033 61.038 62.100 -0.048 0.000 1.011 117 T CB 2.625 71.464 68.868 -0.048 0.000 1.291 117 T HN 0.598 nan 8.240 nan 0.000 0.523 118 R N -0.615 119.891 120.500 0.009 0.000 2.752 118 R HA 0.395 4.736 4.340 0.001 0.000 0.277 118 R C -1.370 174.942 176.300 0.020 0.000 1.024 118 R CA -0.732 55.360 56.100 -0.013 0.000 0.866 118 R CB 1.265 31.532 30.300 -0.056 0.000 1.278 118 R HN 0.928 nan 8.270 nan 0.000 0.473 119 E N -0.037 120.152 120.200 -0.019 0.000 2.246 119 E HA -0.147 4.204 4.350 0.001 0.000 0.211 119 E C -2.535 174.182 176.600 0.194 0.000 1.278 119 E CA 0.553 57.025 56.400 0.118 0.000 0.694 119 E CB -1.080 28.718 29.700 0.163 0.000 1.166 119 E HN 0.261 nan 8.360 nan 0.000 0.370 120 P HA 0.341 nan 4.420 nan 0.000 0.278 120 P C -0.602 176.485 177.300 -0.355 0.000 1.258 120 P CA -0.218 62.820 63.100 -0.103 0.000 0.811 120 P CB 0.698 32.297 31.700 -0.170 0.000 1.063 121 Y N -2.495 117.372 120.300 -0.721 0.000 2.871 121 Y HA 0.688 5.238 4.550 0.001 0.000 0.331 121 Y C -1.773 173.703 175.900 -0.706 0.000 1.378 121 Y CA -1.326 56.099 58.100 -1.125 0.000 1.079 121 Y CB 0.198 38.305 38.460 -0.589 0.000 1.441 121 Y HN 0.120 nan 8.280 nan 0.000 0.446 122 V N 0.931 120.574 119.914 -0.452 0.000 2.789 122 V HA 0.785 4.906 4.120 0.001 0.000 0.311 122 V C -0.794 175.110 176.094 -0.317 0.000 1.073 122 V CA -0.478 61.506 62.300 -0.526 0.000 0.921 122 V CB 1.491 32.548 31.823 -1.276 0.000 1.009 122 V HN 0.869 nan 8.190 nan 0.000 0.426 123 S N 1.939 117.582 115.700 -0.096 0.000 2.536 123 S HA 0.643 5.114 4.470 0.001 0.000 0.271 123 S C -0.935 173.777 174.600 0.186 0.000 1.134 123 S CA -0.345 57.880 58.200 0.042 0.000 0.897 123 S CB 1.423 64.494 63.200 -0.215 0.000 1.094 123 S HN 0.842 nan 8.310 nan 0.000 0.473 124 C N 3.065 122.538 119.300 0.288 0.000 2.391 124 C HA 0.738 5.199 4.460 0.001 0.000 0.339 124 C C -0.113 174.937 174.990 0.099 0.000 1.205 124 C CA -0.716 58.456 59.018 0.258 0.000 1.937 124 C CB 0.769 28.759 27.740 0.417 0.000 2.341 124 C HN 0.844 nan 8.230 nan 0.000 0.516 125 D N 1.551 121.826 120.400 -0.210 0.000 2.442 125 D HA 0.348 4.989 4.640 0.001 0.000 0.254 125 D C -1.741 173.961 176.300 -0.997 0.000 1.069 125 D CA -1.699 51.824 54.000 -0.795 0.000 1.017 125 D CB 0.513 40.986 40.800 -0.545 0.000 1.172 125 D HN 0.134 nan 8.370 nan 0.000 0.561 126 P HA -0.103 nan 4.420 nan 0.000 0.218 126 P C 0.261 177.351 177.300 -0.350 0.000 1.146 126 P CA 1.292 63.786 63.100 -1.011 0.000 0.813 126 P CB 0.209 31.395 31.700 -0.857 0.000 0.778 127 D N -2.492 117.725 120.400 -0.305 0.000 2.469 127 D HA 0.112 4.753 4.640 0.001 0.000 0.215 127 D C 0.179 176.419 176.300 -0.101 0.000 1.154 127 D CA -0.047 53.868 54.000 -0.142 0.000 0.832 127 D CB 0.211 40.935 40.800 -0.126 0.000 1.008 127 D HN 0.195 nan 8.370 nan 0.000 0.506 128 E N -0.929 119.205 120.200 -0.110 0.000 2.388 128 E HA 0.360 4.711 4.350 0.001 0.000 0.282 128 E C -2.021 174.560 176.600 -0.031 0.000 1.026 128 E CA -0.897 55.461 56.400 -0.070 0.000 0.820 128 E CB 1.825 31.467 29.700 -0.097 0.000 1.226 128 E HN 0.071 nan 8.360 nan 0.000 0.432 129 C N 3.416 122.714 119.300 -0.003 0.000 2.382 129 C HA 0.782 5.243 4.460 0.001 0.000 0.327 129 C C -0.713 174.219 174.990 -0.097 0.000 1.250 129 C CA -0.259 58.781 59.018 0.036 0.000 1.707 129 C CB 0.190 28.035 27.740 0.176 0.000 2.272 129 C HN 0.758 nan 8.230 nan 0.000 0.506 130 R N 3.359 123.806 120.500 -0.088 0.000 2.795 130 R HA 0.637 4.978 4.340 0.001 0.000 0.275 130 R C -1.348 174.782 176.300 -0.284 0.000 0.981 130 R CA -0.584 55.334 56.100 -0.303 0.000 0.917 130 R CB 1.376 31.454 30.300 -0.370 0.000 1.202 130 R HN 0.519 nan 8.270 nan 0.000 0.469 131 F N 1.138 120.538 119.950 -0.916 0.000 2.371 131 F HA 0.395 4.923 4.527 0.001 0.000 0.329 131 F C -0.041 174.791 175.800 -1.613 0.000 1.107 131 F CA -0.746 56.508 58.000 -1.243 0.000 1.137 131 F CB 0.458 38.429 39.000 -1.715 0.000 1.214 131 F HN 0.299 nan 8.300 nan 0.000 0.536 132 Y N -0.067 119.578 120.300 -1.092 0.000 2.524 132 Y HA 0.719 5.270 4.550 0.001 0.000 0.347 132 Y C -0.164 175.362 175.900 -0.622 0.000 1.005 132 Y CA -1.213 56.345 58.100 -0.903 0.000 1.025 132 Y CB 2.033 39.651 38.460 -1.404 0.000 1.275 132 Y HN 0.720 nan 8.280 nan 0.000 0.460 133 A N 1.289 124.095 122.820 -0.023 0.000 2.566 133 A HA 0.704 5.025 4.320 0.001 0.000 0.290 133 A C -2.277 175.385 177.584 0.129 0.000 1.071 133 A CA -0.918 51.188 52.037 0.114 0.000 0.658 133 A CB 0.951 20.115 19.000 0.273 0.000 1.285 133 A HN 0.653 nan 8.150 nan 0.000 0.427 134 L N 1.791 123.089 121.223 0.125 0.000 2.261 134 L HA 0.442 4.783 4.340 0.001 0.000 0.289 134 L C 0.989 177.894 176.870 0.058 0.000 1.059 134 L CA -0.302 54.599 54.840 0.101 0.000 0.816 134 L CB 1.315 43.452 42.059 0.129 0.000 1.191 134 L HN 0.717 nan 8.230 nan 0.000 0.431 135 S N 1.872 117.588 115.700 0.027 0.000 2.573 135 S HA 0.032 4.503 4.470 0.001 0.000 0.277 135 S C 0.832 175.446 174.600 0.023 0.000 1.346 135 S CA -0.281 57.910 58.200 -0.016 0.000 1.034 135 S CB 0.668 63.840 63.200 -0.046 0.000 0.879 135 S HN 0.625 nan 8.310 nan 0.000 0.528 136 Q N 2.033 121.839 119.800 0.011 0.000 2.220 136 Q HA 0.183 4.524 4.340 0.001 0.000 0.205 136 Q C 1.107 177.146 176.000 0.064 0.000 0.865 136 Q CA 0.525 56.363 55.803 0.058 0.000 0.960 136 Q CB 0.428 29.198 28.738 0.053 0.000 1.097 136 Q HN 1.142 nan 8.270 nan 0.000 0.493 137 G N 1.969 110.779 108.800 0.016 0.000 2.273 137 G HA2 -0.259 3.702 3.960 0.001 0.000 0.280 137 G HA3 -0.259 3.702 3.960 0.001 0.000 0.280 137 G C 0.056 174.918 174.900 -0.063 0.000 1.047 137 G CA 1.095 46.191 45.100 -0.007 0.000 0.869 137 G HN 0.360 nan 8.290 nan 0.000 0.502 138 T N -1.340 113.174 114.554 -0.066 0.000 2.830 138 T HA 0.686 5.037 4.350 0.001 0.000 0.322 138 T C 0.370 175.013 174.700 -0.095 0.000 1.501 138 T CA 0.837 62.902 62.100 -0.059 0.000 1.036 138 T CB 1.123 70.000 68.868 0.015 0.000 1.379 138 T HN 1.231 nan 8.240 nan 0.000 0.493 139 T N 1.285 115.780 114.554 -0.099 0.000 2.824 139 T HA 0.527 4.877 4.350 0.001 0.000 0.277 139 T C 1.833 176.441 174.700 -0.154 0.000 0.975 139 T CA -0.696 61.318 62.100 -0.144 0.000 0.966 139 T CB 0.430 69.220 68.868 -0.131 0.000 1.054 139 T HN 0.538 nan 8.240 nan 0.000 0.533 140 I N 0.027 120.457 120.570 -0.233 0.000 2.286 140 I HA -0.050 4.120 4.170 0.001 0.000 0.245 140 I C 2.802 178.773 176.117 -0.242 0.000 1.104 140 I CA 0.676 61.729 61.300 -0.411 0.000 1.397 140 I CB -0.326 37.313 38.000 -0.602 0.000 1.072 140 I HN 0.466 nan 8.210 nan 0.000 0.417 141 R N 1.500 121.958 120.500 -0.070 0.000 2.235 141 R HA 0.096 4.437 4.340 0.001 0.000 0.213 141 R C 1.034 177.349 176.300 0.025 0.000 1.059 141 R CA 0.280 56.402 56.100 0.037 0.000 0.997 141 R CB -0.844 29.475 30.300 0.033 0.000 0.884 141 R HN 0.323 nan 8.270 nan 0.000 0.462 142 G N 0.873 109.669 108.800 -0.008 0.000 2.491 142 G HA2 -0.035 3.926 3.960 0.001 0.000 0.238 142 G HA3 -0.035 3.926 3.960 0.001 0.000 0.238 142 G C 0.503 175.408 174.900 0.009 0.000 1.277 142 G CA -0.397 44.709 45.100 0.009 0.000 0.851 142 G HN 0.119 nan 8.290 nan 0.000 0.573 143 K N 0.232 120.598 120.400 -0.056 0.000 2.280 143 K HA -0.093 4.227 4.320 0.001 0.000 0.202 143 K C 1.573 178.068 176.600 -0.176 0.000 1.047 143 K CA 1.086 57.295 56.287 -0.130 0.000 0.942 143 K CB -0.003 32.358 32.500 -0.231 0.000 0.739 143 K HN 0.691 nan 8.250 nan 0.000 0.457 144 H N -0.317 118.737 119.070 -0.026 0.000 2.556 144 H HA -0.007 4.550 4.556 0.001 0.000 0.268 144 H C 1.992 177.324 175.328 0.006 0.000 0.996 144 H CA 0.882 56.908 56.048 -0.036 0.000 1.157 144 H CB 0.134 29.846 29.762 -0.083 0.000 1.355 144 H HN 0.195 nan 8.280 nan 0.000 0.597 145 S N -0.118 115.650 115.700 0.114 0.000 2.481 145 S HA -0.133 4.338 4.470 0.001 0.000 0.231 145 S C 1.169 175.909 174.600 0.233 0.000 0.996 145 S CA 0.047 58.332 58.200 0.141 0.000 0.942 145 S CB -0.217 63.031 63.200 0.080 0.000 0.768 145 S HN 0.290 nan 8.310 nan 0.000 0.520 146 N N 1.939 120.749 118.700 0.183 0.000 2.452 146 N HA 0.370 5.111 4.740 0.001 0.000 0.266 146 N C 0.957 176.560 175.510 0.156 0.000 1.209 146 N CA 1.221 54.380 53.050 0.181 0.000 0.929 146 N CB 0.183 38.656 38.487 -0.023 0.000 1.063 146 N HN 0.503 nan 8.380 nan 0.000 0.472 147 G N 2.003 110.925 108.800 0.203 0.000 2.179 147 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 147 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 147 G C 0.748 175.754 174.900 0.177 0.000 0.990 147 G CA 0.454 45.679 45.100 0.209 0.000 0.646 147 G HN 0.740 nan 8.290 nan 0.000 0.517 148 T N -0.875 113.769 114.554 0.150 0.000 3.160 148 T HA 0.295 4.646 4.350 0.001 0.000 0.257 148 T C 2.165 176.884 174.700 0.032 0.000 1.147 148 T CA 0.851 63.020 62.100 0.115 0.000 1.064 148 T CB 0.156 69.103 68.868 0.132 0.000 0.949 148 T HN 0.553 nan 8.240 nan 0.000 0.526 149 I N 0.730 121.259 120.570 -0.068 0.000 2.454 149 I HA -0.098 4.072 4.170 0.001 0.000 0.254 149 I C 0.574 176.549 176.117 -0.235 0.000 1.156 149 I CA 0.762 61.950 61.300 -0.187 0.000 1.433 149 I CB -0.125 37.709 38.000 -0.277 0.000 1.082 149 I HN 0.303 nan 8.210 nan 0.000 0.432 150 H N 1.546 120.625 119.070 0.016 0.000 2.815 150 H HA 0.009 4.565 4.556 0.001 0.000 0.350 150 H C 0.394 175.707 175.328 -0.026 0.000 1.080 150 H CA 0.074 56.114 56.048 -0.013 0.000 1.433 150 H CB 0.991 30.748 29.762 -0.007 0.000 1.432 150 H HN 0.219 nan 8.280 nan 0.000 0.592 151 D N 1.941 122.374 120.400 0.056 0.000 2.183 151 D HA -0.005 4.636 4.640 0.001 0.000 0.205 151 D C 0.340 176.602 176.300 -0.063 0.000 0.962 151 D CA 1.003 54.995 54.000 -0.012 0.000 0.849 151 D CB 0.586 41.350 40.800 -0.059 0.000 0.978 151 D HN 0.397 nan 8.370 nan 0.000 0.488 152 R N 0.187 120.571 120.500 -0.194 0.000 2.409 152 R HA 0.503 4.844 4.340 0.001 0.000 0.313 152 R C -0.538 175.629 176.300 -0.222 0.000 0.953 152 R CA -0.324 55.499 56.100 -0.461 0.000 0.849 152 R CB 2.020 31.666 30.300 -1.090 0.000 1.171 152 R HN -0.006 nan 8.270 nan 0.000 0.458 153 S N 1.225 116.905 115.700 -0.032 0.000 2.615 153 S HA 0.145 4.616 4.470 0.001 0.000 0.269 153 S C 0.060 174.598 174.600 -0.105 0.000 1.161 153 S CA -0.950 57.192 58.200 -0.097 0.000 0.817 153 S CB 1.827 64.982 63.200 -0.075 0.000 1.131 153 S HN 0.488 nan 8.310 nan 0.000 0.467 154 Q N -0.413 119.085 119.800 -0.504 0.000 2.472 154 Q HA 0.218 4.559 4.340 0.001 0.000 0.208 154 Q C -0.030 175.696 176.000 -0.456 0.000 0.958 154 Q CA 1.061 56.572 55.803 -0.485 0.000 0.932 154 Q CB -0.394 28.009 28.738 -0.558 0.000 1.007 154 Q HN 0.754 nan 8.270 nan 0.000 0.508 155 Y N -0.678 119.659 120.300 0.061 0.000 2.458 155 Y HA 0.274 4.824 4.550 0.001 0.000 0.256 155 Y C 0.372 176.289 175.900 0.028 0.000 1.159 155 Y CA -0.412 57.701 58.100 0.022 0.000 1.261 155 Y CB 0.296 38.754 38.460 -0.003 0.000 1.119 155 Y HN -0.145 nan 8.280 nan 0.000 0.524 156 R N 1.233 121.795 120.500 0.104 0.000 2.536 156 R HA 0.635 4.976 4.340 0.001 0.000 0.279 156 R C -0.544 175.787 176.300 0.052 0.000 1.001 156 R CA 0.374 56.535 56.100 0.102 0.000 1.027 156 R CB 0.704 31.100 30.300 0.159 0.000 1.096 156 R HN 0.317 nan 8.270 nan 0.000 0.502 157 D N 1.204 121.623 120.400 0.033 0.000 2.654 157 D HA 0.283 4.924 4.640 0.001 0.000 0.231 157 D C -1.213 175.089 176.300 0.004 0.000 1.239 157 D CA -0.757 53.239 54.000 -0.008 0.000 0.790 157 D CB 1.611 42.391 40.800 -0.035 0.000 1.480 157 D HN 0.344 nan 8.370 nan 0.000 0.442 158 L N 1.546 122.759 121.223 -0.016 0.000 2.433 158 L HA 0.622 4.962 4.340 0.001 0.000 0.275 158 L C 0.078 176.938 176.870 -0.017 0.000 1.128 158 L CA -0.125 54.723 54.840 0.013 0.000 0.875 158 L CB -0.135 41.934 42.059 0.016 0.000 1.171 158 L HN 0.594 nan 8.230 nan 0.000 0.463 159 I N 2.151 122.734 120.570 0.022 0.000 2.646 159 I HA 0.836 5.007 4.170 0.001 0.000 0.299 159 I C -0.305 175.792 176.117 -0.034 0.000 1.036 159 I CA -0.580 60.729 61.300 0.014 0.000 1.074 159 I CB 2.163 40.188 38.000 0.042 0.000 1.258 159 I HN 0.634 nan 8.210 nan 0.000 0.430 160 S N 3.275 118.867 115.700 -0.179 0.000 2.599 160 S HA 0.876 5.347 4.470 0.001 0.000 0.294 160 S C -1.201 173.363 174.600 -0.059 0.000 1.094 160 S CA -0.603 57.279 58.200 -0.529 0.000 0.931 160 S CB 1.529 64.037 63.200 -1.154 0.000 1.093 160 S HN 1.037 nan 8.310 nan 0.000 0.488 161 W N -1.085 119.982 121.300 -0.389 0.000 3.025 161 W HA 0.728 5.389 4.660 0.001 0.000 0.343 161 W C -3.618 172.741 176.519 -0.267 0.000 1.246 161 W CA -2.252 54.938 57.345 -0.258 0.000 1.178 161 W CB -0.250 29.100 29.460 -0.184 0.000 1.463 161 W HN 0.470 nan 8.180 nan 0.000 0.578 162 P HA 0.073 nan 4.420 nan 0.000 0.268 162 P C -0.263 176.766 177.300 -0.451 0.000 1.205 162 P CA -0.067 62.898 63.100 -0.225 0.000 0.771 162 P CB 0.590 32.224 31.700 -0.109 0.000 0.858 163 L N 3.392 124.252 121.223 -0.606 0.000 2.601 163 L HA -0.068 4.273 4.340 0.001 0.000 0.277 163 L C 0.714 177.107 176.870 -0.795 0.000 1.219 163 L CA 1.518 55.758 54.840 -1.001 0.000 0.915 163 L CB -0.811 40.850 42.059 -0.665 0.000 1.160 163 L HN 0.546 nan 8.230 nan 0.000 0.494 164 S N 1.026 116.060 115.700 -1.111 0.000 2.857 164 S HA -0.203 4.268 4.470 0.001 0.000 0.268 164 S C 0.736 175.301 174.600 -0.059 0.000 1.297 164 S CA 1.172 59.149 58.200 -0.371 0.000 1.280 164 S CB -1.384 61.668 63.200 -0.247 0.000 1.562 164 S HN 0.779 nan 8.310 nan 0.000 0.661 165 S N 2.628 118.309 115.700 -0.031 0.000 2.614 165 S HA 0.502 4.973 4.470 0.001 0.000 0.265 165 S C -2.154 172.636 174.600 0.316 0.000 1.303 165 S CA -0.784 57.494 58.200 0.129 0.000 1.000 165 S CB 0.632 63.917 63.200 0.142 0.000 0.935 165 S HN 0.245 nan 8.310 nan 0.000 0.551 166 P HA 0.317 nan 4.420 nan 0.000 0.279 166 P C -2.810 174.103 177.300 -0.646 0.000 1.252 166 P CA -2.308 60.743 63.100 -0.082 0.000 0.811 166 P CB -0.190 31.450 31.700 -0.101 0.000 1.035 167 P HA 0.062 nan 4.420 nan 0.000 0.273 167 P C -0.135 176.708 177.300 -0.762 0.000 1.428 167 P CA 0.292 62.403 63.100 -1.647 0.000 0.995 167 P CB -0.439 30.059 31.700 -2.003 0.000 1.286 168 T N -0.821 113.411 114.554 -0.536 0.000 2.944 168 T HA 0.238 4.588 4.350 0.001 0.000 0.284 168 T C 1.368 175.809 174.700 -0.431 0.000 1.010 168 T CA -0.691 61.164 62.100 -0.408 0.000 1.025 168 T CB 0.740 69.444 68.868 -0.273 0.000 1.079 168 T HN -0.049 nan 8.240 nan 0.000 0.516 169 V N 1.022 120.576 119.914 -0.600 0.000 2.490 169 V HA -0.118 4.003 4.120 0.001 0.000 0.250 169 V C 1.829 177.629 176.094 -0.489 0.000 1.061 169 V CA 1.589 63.515 62.300 -0.624 0.000 1.064 169 V CB -1.177 30.126 31.823 -0.868 0.000 0.670 169 V HN 0.909 nan 8.190 nan 0.000 0.461 170 Y N 0.802 121.045 120.300 -0.096 0.000 2.500 170 Y HA 0.157 4.708 4.550 0.001 0.000 0.270 170 Y C 1.891 177.750 175.900 -0.068 0.000 1.134 170 Y CA 0.145 58.201 58.100 -0.073 0.000 1.293 170 Y CB -0.420 38.002 38.460 -0.064 0.000 1.063 170 Y HN 0.558 nan 8.280 nan 0.000 0.534 171 N N -1.546 117.154 118.700 -0.000 0.000 2.170 171 N HA 0.102 4.843 4.740 0.001 0.000 0.222 171 N C -0.503 175.001 175.510 -0.010 0.000 1.218 171 N CA -0.013 53.039 53.050 0.003 0.000 0.889 171 N CB 0.098 38.592 38.487 0.011 0.000 1.083 171 N HN -0.130 nan 8.380 nan 0.000 0.520 172 S N 0.930 116.592 115.700 -0.063 0.000 2.457 172 S HA 0.324 4.794 4.470 0.001 0.000 0.289 172 S C -0.311 174.263 174.600 -0.043 0.000 1.163 172 S CA -0.753 57.420 58.200 -0.045 0.000 1.078 172 S CB 1.694 64.805 63.200 -0.148 0.000 0.987 172 S HN 0.339 nan 8.310 nan 0.000 0.482 173 R N 3.077 123.555 120.500 -0.037 0.000 2.294 173 R HA 0.460 4.801 4.340 0.001 0.000 0.319 173 R C -1.145 175.103 176.300 -0.088 0.000 0.984 173 R CA -0.489 55.572 56.100 -0.066 0.000 0.861 173 R CB 0.630 30.886 30.300 -0.073 0.000 1.104 173 R HN 0.431 nan 8.270 nan 0.000 0.451 174 V N 5.495 125.349 119.914 -0.099 0.000 2.470 174 V HA 0.016 4.137 4.120 0.001 0.000 0.276 174 V C 0.907 176.880 176.094 -0.201 0.000 1.040 174 V CA 0.072 62.292 62.300 -0.132 0.000 1.008 174 V CB 1.322 33.072 31.823 -0.122 0.000 0.990 174 V HN 0.898 nan 8.190 nan 0.000 0.477 175 E N 3.015 123.084 120.200 -0.218 0.000 2.086 175 E HA 0.053 4.403 4.350 0.001 0.000 0.190 175 E C 0.511 176.709 176.600 -0.670 0.000 0.975 175 E CA 1.018 57.232 56.400 -0.311 0.000 0.813 175 E CB 0.229 29.849 29.700 -0.132 0.000 0.768 175 E HN 0.915 nan 8.360 nan 0.000 0.457 176 C N -1.035 117.943 119.300 -0.537 0.000 3.176 176 C HA 0.507 4.967 4.460 0.001 0.000 0.343 176 C C -1.051 173.787 174.990 -0.252 0.000 1.332 176 C CA -1.376 57.271 59.018 -0.619 0.000 1.200 176 C CB 0.521 27.795 27.740 -0.777 0.000 1.440 176 C HN 0.029 nan 8.230 nan 0.000 0.458 177 I N 2.407 122.895 120.570 -0.136 0.000 2.336 177 I HA 0.822 4.993 4.170 0.001 0.000 0.292 177 I C 0.848 176.904 176.117 -0.101 0.000 0.991 177 I CA 1.102 62.359 61.300 -0.073 0.000 1.227 177 I CB 0.504 38.492 38.000 -0.020 0.000 1.366 177 I HN 1.500 nan 8.210 nan 0.000 0.466 178 G N 6.520 115.253 108.800 -0.111 0.000 2.356 178 G HA2 0.111 4.072 3.960 0.001 0.000 0.288 178 G HA3 0.111 4.072 3.960 0.001 0.000 0.288 178 G C -0.932 173.914 174.900 -0.090 0.000 1.302 178 G CA -0.432 44.519 45.100 -0.248 0.000 0.887 178 G HN 0.615 nan 8.290 nan 0.000 0.521 179 W N -0.386 120.921 121.300 0.012 0.000 2.518 179 W HA 0.627 5.288 4.660 0.002 0.000 0.352 179 W C -0.023 176.520 176.519 0.039 0.000 0.952 179 W CA 0.181 57.539 57.345 0.020 0.000 1.624 179 W CB 0.413 29.876 29.460 0.005 0.000 1.135 179 W HN 0.903 nan 8.180 nan 0.000 0.540 180 S N 1.880 117.675 115.700 0.158 0.000 2.546 180 S HA 0.590 5.060 4.470 0.001 0.000 0.272 180 S C -0.749 173.864 174.600 0.022 0.000 1.140 180 S CA -0.049 58.254 58.200 0.172 0.000 0.920 180 S CB 1.697 65.039 63.200 0.237 0.000 1.083 180 S HN 0.243 nan 8.310 nan 0.000 0.476 181 S N 2.343 118.073 115.700 0.049 0.000 2.607 181 S HA 0.876 5.346 4.470 0.001 0.000 0.273 181 S C -0.707 173.855 174.600 -0.063 0.000 1.148 181 S CA -0.474 57.737 58.200 0.019 0.000 0.833 181 S CB 1.781 65.053 63.200 0.120 0.000 1.130 181 S HN 0.861 nan 8.310 nan 0.000 0.470 182 T N -0.053 114.452 114.554 -0.081 0.000 2.816 182 T HA 0.796 5.146 4.350 0.001 0.000 0.299 182 T C -1.630 173.046 174.700 -0.040 0.000 1.230 182 T CA -0.241 61.758 62.100 -0.168 0.000 1.007 182 T CB 1.612 70.338 68.868 -0.238 0.000 1.289 182 T HN 1.271 nan 8.240 nan 0.000 0.508 183 S N 0.012 115.679 115.700 -0.055 0.000 2.556 183 S HA 0.685 5.156 4.470 0.001 0.000 0.280 183 S C -1.389 173.195 174.600 -0.027 0.000 1.141 183 S CA -0.406 57.776 58.200 -0.030 0.000 0.883 183 S CB 0.047 63.195 63.200 -0.087 0.000 1.103 183 S HN 1.320 nan 8.310 nan 0.000 0.453 184 c N 2.735 121.358 118.600 0.037 0.000 3.285 184 c HA 0.705 5.276 4.570 0.001 0.000 0.325 184 c C -1.117 173.082 174.090 0.181 0.000 1.304 184 c CA -0.886 55.518 56.329 0.124 0.000 1.319 184 c CB 1.068 43.653 42.510 0.125 0.000 1.640 184 c HN 0.982 nan 8.230 nan 0.000 0.477 185 H N 1.373 120.569 119.070 0.210 0.000 2.459 185 H HA 0.362 4.919 4.556 0.001 0.000 0.332 185 H C -0.156 175.392 175.328 0.368 0.000 1.094 185 H CA 0.425 56.595 56.048 0.203 0.000 1.224 185 H CB 2.015 31.795 29.762 0.030 0.000 1.449 185 H HN 0.964 nan 8.280 nan 0.000 0.484 186 D N 2.126 122.699 120.400 0.289 0.000 2.339 186 D HA 0.114 4.754 4.640 0.001 0.000 0.217 186 D C 1.442 178.160 176.300 0.697 0.000 1.050 186 D CA 0.633 54.909 54.000 0.459 0.000 0.856 186 D CB 0.397 41.419 40.800 0.371 0.000 0.922 186 D HN 0.870 nan 8.370 nan 0.000 0.518 187 G N 0.502 109.819 108.800 0.861 0.000 2.308 187 G HA2 -0.335 3.625 3.960 0.001 0.000 0.221 187 G HA3 -0.335 3.625 3.960 0.001 0.000 0.221 187 G C 1.465 176.639 174.900 0.457 0.000 1.032 187 G CA 0.134 45.679 45.100 0.740 0.000 0.623 187 G HN 0.390 nan 8.290 nan 0.000 0.506 188 R N 0.343 121.057 120.500 0.356 0.000 2.164 188 R HA 0.688 5.029 4.340 0.001 0.000 0.198 188 R C 0.995 177.314 176.300 0.031 0.000 1.028 188 R CA 1.192 57.384 56.100 0.154 0.000 1.083 188 R CB 0.546 30.843 30.300 -0.005 0.000 1.026 188 R HN 0.893 nan 8.270 nan 0.000 0.514 189 A N 0.412 123.079 122.820 -0.254 0.000 2.581 189 A HA 0.550 4.871 4.320 0.001 0.000 0.290 189 A C -1.579 175.434 177.584 -0.951 0.000 1.119 189 A CA -0.742 50.891 52.037 -0.673 0.000 0.670 189 A CB 1.155 19.737 19.000 -0.697 0.000 1.280 189 A HN 0.132 nan 8.150 nan 0.000 0.425 190 R N 0.469 120.563 120.500 -0.678 0.000 2.407 190 R HA 0.660 5.001 4.340 0.001 0.000 0.303 190 R C -0.587 175.639 176.300 -0.123 0.000 0.981 190 R CA -0.402 55.522 56.100 -0.294 0.000 0.905 190 R CB 1.016 31.292 30.300 -0.039 0.000 1.099 190 R HN 0.840 nan 8.270 nan 0.000 0.459 191 M N 3.331 122.977 119.600 0.077 0.000 2.180 191 M HA 0.331 4.811 4.480 0.001 0.000 0.350 191 M C -1.347 175.000 176.300 0.077 0.000 1.125 191 M CA -0.063 55.338 55.300 0.169 0.000 1.031 191 M CB 1.625 34.336 32.600 0.185 0.000 1.623 191 M HN 0.591 nan 8.290 nan 0.000 0.451 192 S N 5.579 121.334 115.700 0.092 0.000 2.526 192 S HA 0.719 5.190 4.470 0.001 0.000 0.293 192 S C -0.875 173.762 174.600 0.062 0.000 1.092 192 S CA -0.696 57.527 58.200 0.039 0.000 0.980 192 S CB 1.573 64.762 63.200 -0.019 0.000 1.048 192 S HN 0.710 nan 8.310 nan 0.000 0.483 193 I N 1.506 122.082 120.570 0.010 0.000 2.498 193 I HA 0.489 4.660 4.170 0.001 0.000 0.290 193 I C -0.892 175.227 176.117 0.003 0.000 1.032 193 I CA -0.474 60.841 61.300 0.025 0.000 1.073 193 I CB 1.775 39.756 38.000 -0.031 0.000 1.251 193 I HN 0.513 nan 8.210 nan 0.000 0.426 194 C N 6.973 126.283 119.300 0.017 0.000 2.547 194 C HA 0.626 5.087 4.460 0.001 0.000 0.313 194 C C -0.292 174.623 174.990 -0.124 0.000 1.191 194 C CA -0.460 58.520 59.018 -0.065 0.000 1.474 194 C CB 1.157 28.842 27.740 -0.092 0.000 2.081 194 C HN 0.605 nan 8.230 nan 0.000 0.476 195 I N 4.459 124.859 120.570 -0.283 0.000 2.359 195 I HA 0.558 4.728 4.170 0.001 0.000 0.294 195 I C 0.345 175.852 176.117 -1.018 0.000 0.987 195 I CA 0.450 61.441 61.300 -0.515 0.000 1.225 195 I CB 1.621 39.317 38.000 -0.507 0.000 1.366 195 I HN 0.777 nan 8.210 nan 0.000 0.466 196 S N 3.859 119.082 115.700 -0.796 0.000 2.661 196 S HA 1.019 5.490 4.470 0.001 0.000 0.285 196 S C -0.398 174.042 174.600 -0.268 0.000 1.138 196 S CA -0.228 57.507 58.200 -0.774 0.000 0.855 196 S CB 2.292 65.285 63.200 -0.346 0.000 1.136 196 S HN 1.302 nan 8.310 nan 0.000 0.484 197 G N 0.483 109.366 108.800 0.138 0.000 2.354 197 G HA2 0.269 4.230 3.960 0.001 0.000 0.582 197 G HA3 0.269 4.230 3.960 0.001 0.000 0.582 197 G C -3.521 171.597 174.900 0.364 0.000 1.316 197 G CA -0.403 44.825 45.100 0.214 0.000 0.995 197 G HN 0.780 nan 8.290 nan 0.000 0.573 198 P HA 0.278 nan 4.420 nan 0.000 0.274 198 P C 0.441 177.797 177.300 0.094 0.000 1.256 198 P CA -0.461 62.694 63.100 0.092 0.000 0.795 198 P CB 0.686 32.408 31.700 0.036 0.000 1.038 199 N N 0.994 119.695 118.700 0.003 0.000 2.223 199 N HA -0.148 4.593 4.740 0.001 0.000 0.185 199 N C 1.091 176.603 175.510 0.004 0.000 1.016 199 N CA 1.279 54.318 53.050 -0.019 0.000 0.863 199 N CB -0.757 37.684 38.487 -0.077 0.000 0.983 199 N HN 0.559 nan 8.380 nan 0.000 0.429 200 N N -0.773 117.927 118.700 0.000 0.000 2.270 200 N HA 0.046 4.787 4.740 0.001 0.000 0.198 200 N C -0.192 175.314 175.510 -0.006 0.000 1.117 200 N CA 0.142 53.186 53.050 -0.010 0.000 0.845 200 N CB 0.120 38.599 38.487 -0.013 0.000 0.980 200 N HN -0.095 nan 8.380 nan 0.000 0.486 201 N N -0.346 118.363 118.700 0.014 0.000 2.527 201 N HA 0.271 5.011 4.740 0.001 0.000 0.279 201 N C -1.222 174.296 175.510 0.014 0.000 1.571 201 N CA -0.145 52.908 53.050 0.006 0.000 0.858 201 N CB 0.958 39.450 38.487 0.009 0.000 1.422 201 N HN 0.355 nan 8.380 nan 0.000 0.491 202 A N 0.447 123.282 122.820 0.025 0.000 2.313 202 A HA 0.745 5.066 4.320 0.001 0.000 0.261 202 A C 0.339 177.872 177.584 -0.086 0.000 1.090 202 A CA -0.062 51.983 52.037 0.014 0.000 0.807 202 A CB 0.416 19.486 19.000 0.117 0.000 1.055 202 A HN 0.327 nan 8.150 nan 0.000 0.492 203 S N -0.683 114.937 115.700 -0.133 0.000 2.533 203 S HA 0.721 5.191 4.470 0.001 0.000 0.271 203 S C -0.633 173.875 174.600 -0.153 0.000 1.143 203 S CA -0.110 58.011 58.200 -0.132 0.000 0.891 203 S CB 1.300 64.448 63.200 -0.085 0.000 1.105 203 S HN 1.986 nan 8.310 nan 0.000 0.468 204 A N 1.958 124.705 122.820 -0.123 0.000 2.301 204 A HA 0.768 5.089 4.320 0.001 0.000 0.312 204 A C -0.488 177.074 177.584 -0.036 0.000 1.182 204 A CA -0.742 51.258 52.037 -0.063 0.000 0.826 204 A CB 0.679 19.674 19.000 -0.008 0.000 1.134 204 A HN 1.114 nan 8.150 nan 0.000 0.501 205 V N 3.479 123.407 119.914 0.022 0.000 2.448 205 V HA 0.375 4.496 4.120 0.001 0.000 0.295 205 V C -0.686 175.485 176.094 0.129 0.000 1.025 205 V CA -0.241 62.087 62.300 0.048 0.000 0.859 205 V CB 1.310 33.197 31.823 0.107 0.000 0.988 205 V HN 0.712 nan 8.190 nan 0.000 0.431 206 I N 4.373 124.945 120.570 0.005 0.000 2.330 206 I HA 0.418 4.589 4.170 0.001 0.000 0.289 206 I C -0.635 175.498 176.117 0.026 0.000 1.001 206 I CA 0.099 61.386 61.300 -0.022 0.000 1.193 206 I CB 1.073 38.916 38.000 -0.261 0.000 1.345 206 I HN 0.522 nan 8.210 nan 0.000 0.461 207 W N 6.556 127.826 121.300 -0.051 0.000 2.512 207 W HA 0.540 5.201 4.660 0.001 0.000 0.335 207 W C -0.766 175.801 176.519 0.080 0.000 1.088 207 W CA -0.557 56.793 57.345 0.008 0.000 1.236 207 W CB 0.967 30.424 29.460 -0.006 0.000 1.307 207 W HN 0.285 nan 8.180 nan 0.000 0.567 208 Y N 3.202 123.594 120.300 0.155 0.000 2.396 208 Y HA 0.231 4.782 4.550 0.001 0.000 0.332 208 Y C 0.308 176.267 175.900 0.099 0.000 1.034 208 Y CA -1.500 56.655 58.100 0.092 0.000 1.057 208 Y CB 1.177 39.665 38.460 0.047 0.000 1.220 208 Y HN 0.607 nan 8.280 nan 0.000 0.440 209 N N 4.139 122.565 118.700 -0.457 0.000 2.740 209 N HA -0.255 4.486 4.740 0.001 0.000 0.248 209 N C -0.268 175.226 175.510 -0.027 0.000 1.062 209 N CA 1.563 54.432 53.050 -0.301 0.000 0.704 209 N CB -0.647 37.658 38.487 -0.303 0.000 0.968 209 N HN 0.905 nan 8.380 nan 0.000 0.547 210 R N -2.781 117.770 120.500 0.086 0.000 3.875 210 R HA -0.253 4.088 4.340 0.001 0.000 0.321 210 R C -0.551 176.005 176.300 0.427 0.000 1.196 210 R CA 1.522 57.768 56.100 0.244 0.000 0.868 210 R CB -1.751 28.618 30.300 0.114 0.000 1.333 210 R HN 0.554 nan 8.270 nan 0.000 0.522 211 R N 0.459 121.147 120.500 0.313 0.000 2.686 211 R HA 0.398 4.739 4.340 0.001 0.000 0.283 211 R C -2.517 173.588 176.300 -0.325 0.000 0.978 211 R CA -2.121 53.996 56.100 0.030 0.000 0.897 211 R CB 2.082 32.379 30.300 -0.005 0.000 1.192 211 R HN -0.148 nan 8.270 nan 0.000 0.457 212 P HA 0.025 nan 4.420 nan 0.000 0.271 212 P C -0.126 176.923 177.300 -0.418 0.000 1.216 212 P CA -0.015 62.464 63.100 -1.035 0.000 0.771 212 P CB 1.389 32.419 31.700 -1.117 0.000 0.864 213 V N 2.168 121.921 119.914 -0.268 0.000 2.996 213 V HA 0.152 4.273 4.120 0.001 0.000 0.235 213 V C 0.843 176.888 176.094 -0.080 0.000 1.205 213 V CA 1.234 63.468 62.300 -0.110 0.000 1.225 213 V CB 0.204 32.020 31.823 -0.011 0.000 0.995 213 V HN 0.548 nan 8.190 nan 0.000 0.484 214 T N 0.696 115.204 114.554 -0.076 0.000 2.909 214 T HA 0.684 5.034 4.350 0.001 0.000 0.299 214 T C -1.399 173.275 174.700 -0.045 0.000 1.073 214 T CA -0.449 61.640 62.100 -0.018 0.000 0.999 214 T CB 2.663 71.580 68.868 0.082 0.000 1.098 214 T HN 0.225 nan 8.240 nan 0.000 0.477 215 E N 1.164 121.347 120.200 -0.029 0.000 2.266 215 E HA 0.687 5.037 4.350 0.001 0.000 0.268 215 E C -0.997 175.580 176.600 -0.038 0.000 0.879 215 E CA -0.567 55.806 56.400 -0.044 0.000 0.762 215 E CB 2.039 31.709 29.700 -0.051 0.000 1.199 215 E HN 0.461 nan 8.360 nan 0.000 0.422 216 I N 2.007 122.531 120.570 -0.078 0.000 2.447 216 I HA 0.348 4.519 4.170 0.001 0.000 0.287 216 I C -0.479 175.585 176.117 -0.088 0.000 1.023 216 I CA -1.039 60.200 61.300 -0.102 0.000 1.083 216 I CB 1.715 39.559 38.000 -0.260 0.000 1.245 216 I HN 0.383 nan 8.210 nan 0.000 0.434 217 N N 2.926 121.604 118.700 -0.036 0.000 2.513 217 N HA 0.129 4.870 4.740 0.001 0.000 0.274 217 N C -0.046 175.432 175.510 -0.054 0.000 1.189 217 N CA 0.139 53.164 53.050 -0.041 0.000 0.975 217 N CB 1.094 39.576 38.487 -0.009 0.000 1.157 217 N HN 0.582 nan 8.380 nan 0.000 0.465 218 T N 1.757 116.228 114.554 -0.139 0.000 2.923 218 T HA -0.031 4.319 4.350 0.001 0.000 0.304 218 T C 0.819 175.449 174.700 -0.117 0.000 1.044 218 T CA 0.578 62.515 62.100 -0.271 0.000 1.141 218 T CB 0.007 68.753 68.868 -0.203 0.000 1.023 218 T HN 0.646 nan 8.240 nan 0.000 0.533 219 W N 3.443 124.693 121.300 -0.085 0.000 3.058 219 W HA 0.636 5.297 4.660 0.001 0.000 0.306 219 W C 1.153 177.646 176.519 -0.043 0.000 1.188 219 W CA 0.036 57.332 57.345 -0.082 0.000 1.651 219 W CB -0.089 29.285 29.460 -0.143 0.000 1.051 219 W HN 0.681 nan 8.180 nan 0.000 0.592 220 A N 0.777 123.514 122.820 -0.138 0.000 2.585 220 A HA 0.396 4.717 4.320 0.001 0.000 0.266 220 A C 1.054 178.596 177.584 -0.071 0.000 1.178 220 A CA -0.470 51.550 52.037 -0.029 0.000 0.966 220 A CB -0.284 18.715 19.000 -0.001 0.000 1.170 220 A HN 0.163 nan 8.150 nan 0.000 0.558 221 R N -0.174 120.260 120.500 -0.110 0.000 3.405 221 R HA -0.183 4.158 4.340 0.001 0.000 0.258 221 R C -0.496 175.766 176.300 -0.063 0.000 1.030 221 R CA 0.916 56.972 56.100 -0.074 0.000 0.691 221 R CB -1.941 28.339 30.300 -0.034 0.000 1.093 221 R HN 0.448 nan 8.270 nan 0.000 0.448 222 N N 0.700 119.347 118.700 -0.088 0.000 2.751 222 N HA 0.167 4.908 4.740 0.001 0.000 0.238 222 N C -0.423 175.059 175.510 -0.048 0.000 1.351 222 N CA -0.510 52.506 53.050 -0.056 0.000 0.751 222 N CB 0.408 38.868 38.487 -0.044 0.000 1.342 222 N HN 0.313 nan 8.380 nan 0.000 0.540 223 I N 0.809 121.372 120.570 -0.012 0.000 7.316 223 I HA -0.325 3.845 4.170 0.001 0.000 0.126 223 I C -0.003 176.165 176.117 0.085 0.000 1.806 223 I CA -0.033 61.304 61.300 0.062 0.000 2.125 223 I CB -0.859 37.129 38.000 -0.021 0.000 3.572 223 I HN 0.364 nan 8.210 nan 0.000 0.196 224 L N 5.704 126.938 121.223 0.018 0.000 2.678 224 L HA 0.097 4.438 4.340 0.001 0.000 0.285 224 L C 0.873 177.824 176.870 0.135 0.000 1.233 224 L CA 1.157 55.941 54.840 -0.094 0.000 0.920 224 L CB 0.075 41.977 42.059 -0.261 0.000 1.176 224 L HN 0.585 nan 8.230 nan 0.000 0.495 225 R N 2.444 123.022 120.500 0.130 0.000 2.692 225 R HA 0.694 5.034 4.340 0.001 0.000 0.269 225 R C -1.008 175.355 176.300 0.105 0.000 1.030 225 R CA -0.703 55.506 56.100 0.182 0.000 0.882 225 R CB 1.403 31.833 30.300 0.217 0.000 1.250 225 R HN 0.535 nan 8.270 nan 0.000 0.465 226 T N -1.252 113.303 114.554 0.002 0.000 2.591 226 T HA 0.186 4.537 4.350 0.001 0.000 0.274 226 T C 0.478 175.099 174.700 -0.131 0.000 0.945 226 T CA -0.416 61.559 62.100 -0.210 0.000 1.087 226 T CB 1.610 70.134 68.868 -0.572 0.000 1.416 226 T HN 0.646 nan 8.240 nan 0.000 0.514 227 Q N 0.177 119.853 119.800 -0.207 0.000 2.124 227 Q HA -0.045 4.296 4.340 0.001 0.000 0.202 227 Q C -0.087 175.843 176.000 -0.116 0.000 0.977 227 Q CA 1.331 57.038 55.803 -0.160 0.000 0.850 227 Q CB -0.002 28.609 28.738 -0.213 0.000 0.901 227 Q HN 0.643 nan 8.270 nan 0.000 0.429 228 E N -0.100 120.017 120.200 -0.138 0.000 2.791 228 E HA -0.174 4.177 4.350 0.001 0.000 0.271 228 E C -0.403 175.992 176.600 -0.342 0.000 1.044 228 E CA 1.198 57.541 56.400 -0.095 0.000 0.814 228 E CB -2.245 27.566 29.700 0.185 0.000 1.400 228 E HN 0.482 nan 8.360 nan 0.000 0.423 229 S N -1.611 113.692 115.700 -0.662 0.000 2.672 229 S HA 0.488 4.958 4.470 0.001 0.000 0.271 229 S C -0.284 173.857 174.600 -0.765 0.000 1.171 229 S CA -0.723 56.960 58.200 -0.861 0.000 0.817 229 S CB 2.010 65.171 63.200 -0.064 0.000 1.150 229 S HN 0.234 nan 8.310 nan 0.000 0.478 230 E N -0.031 119.935 120.200 -0.390 0.000 2.398 230 E HA 0.424 4.775 4.350 0.001 0.000 0.263 230 E C 0.533 177.087 176.600 -0.077 0.000 1.046 230 E CA -0.896 55.411 56.400 -0.155 0.000 0.908 230 E CB 0.190 29.936 29.700 0.078 0.000 0.963 230 E HN 0.833 nan 8.360 nan 0.000 0.431 231 c N 1.512 120.076 118.600 -0.060 0.000 2.480 231 c HA 0.728 5.299 4.570 0.001 0.000 0.344 231 c C 0.197 174.302 174.090 0.024 0.000 1.380 231 c CA -0.876 55.438 56.329 -0.024 0.000 2.386 231 c CB -0.021 42.474 42.510 -0.025 0.000 2.210 231 c HN 0.587 nan 8.230 nan 0.000 0.640 232 V N -0.185 119.721 119.914 -0.014 0.000 2.760 232 V HA 0.539 4.660 4.120 0.001 0.000 0.309 232 V C -0.254 175.786 176.094 -0.091 0.000 1.077 232 V CA -0.222 62.019 62.300 -0.097 0.000 0.910 232 V CB 1.208 32.943 31.823 -0.147 0.000 1.008 232 V HN 1.212 nan 8.190 nan 0.000 0.424 233 c N 2.954 121.478 118.600 -0.127 0.000 2.562 233 c HA 0.804 5.375 4.570 0.001 0.000 0.332 233 c C -0.412 173.616 174.090 -0.104 0.000 1.201 233 c CA -0.660 55.633 56.329 -0.059 0.000 1.803 233 c CB 1.689 44.217 42.510 0.031 0.000 2.328 233 c HN 0.870 nan 8.230 nan 0.000 0.500 234 Q N 1.789 121.552 119.800 -0.062 0.000 2.269 234 Q HA 0.216 4.557 4.340 0.001 0.000 0.263 234 Q C -0.459 175.510 176.000 -0.052 0.000 0.983 234 Q CA -0.054 55.724 55.803 -0.042 0.000 0.777 234 Q CB 1.155 29.876 28.738 -0.029 0.000 1.273 234 Q HN 0.907 nan 8.270 nan 0.000 0.440 235 N N 2.498 121.193 118.700 -0.008 0.000 2.721 235 N HA -0.271 4.469 4.740 0.001 0.000 0.249 235 N C 0.535 175.798 175.510 -0.411 0.000 1.072 235 N CA 2.452 55.486 53.050 -0.026 0.000 0.710 235 N CB -1.082 37.411 38.487 0.011 0.000 0.993 235 N HN 1.082 nan 8.380 nan 0.000 0.547 236 G N -3.224 105.178 108.800 -0.663 0.000 2.195 236 G HA2 -0.254 3.707 3.960 0.001 0.000 0.246 236 G HA3 -0.254 3.707 3.960 0.001 0.000 0.246 236 G C -0.044 174.561 174.900 -0.490 0.000 0.984 236 G CA 0.174 44.508 45.100 -1.277 0.000 0.633 236 G HN 0.795 nan 8.290 nan 0.000 0.525 237 V N 1.178 120.947 119.914 -0.242 0.000 2.370 237 V HA 0.512 4.633 4.120 0.001 0.000 0.279 237 V C 0.365 176.471 176.094 0.021 0.000 1.029 237 V CA -0.377 61.884 62.300 -0.064 0.000 0.870 237 V CB 1.447 33.259 31.823 -0.019 0.000 0.984 237 V HN 0.448 nan 8.190 nan 0.000 0.451 238 c N 7.723 126.382 118.600 0.098 0.000 2.362 238 c HA 0.439 5.010 4.570 0.001 0.000 0.309 238 c C -2.333 171.854 174.090 0.162 0.000 1.110 238 c CA -1.595 54.806 56.329 0.121 0.000 1.485 238 c CB 0.475 43.072 42.510 0.145 0.000 1.949 238 c HN 0.616 nan 8.230 nan 0.000 0.419 239 P HA 0.328 nan 4.420 nan 0.000 0.271 239 P C -0.638 176.645 177.300 -0.029 0.000 1.216 239 P CA 0.264 63.283 63.100 -0.134 0.000 0.776 239 P CB 0.871 32.435 31.700 -0.226 0.000 0.881 240 V N 3.483 123.402 119.914 0.008 0.000 2.686 240 V HA 0.242 4.363 4.120 0.001 0.000 0.306 240 V C -0.069 176.032 176.094 0.012 0.000 1.065 240 V CA -0.835 61.484 62.300 0.031 0.000 0.894 240 V CB 2.507 34.459 31.823 0.214 0.000 1.004 240 V HN 0.214 nan 8.190 nan 0.000 0.424 241 V N 4.968 124.811 119.914 -0.117 0.000 2.383 241 V HA 0.535 4.656 4.120 0.001 0.000 0.275 241 V C -0.579 175.436 176.094 -0.132 0.000 1.036 241 V CA -0.221 62.048 62.300 -0.051 0.000 0.889 241 V CB 0.809 32.581 31.823 -0.086 0.000 0.985 241 V HN 0.633 nan 8.190 nan 0.000 0.459 242 F N 1.771 121.809 119.950 0.147 0.000 2.561 242 F HA 0.742 5.269 4.527 0.001 0.000 0.321 242 F C 0.520 176.458 175.800 0.230 0.000 1.065 242 F CA -0.493 57.629 58.000 0.203 0.000 0.934 242 F CB 2.462 41.697 39.000 0.392 0.000 1.215 242 F HN 0.345 nan 8.300 nan 0.000 0.471 243 T N 0.900 115.659 114.554 0.342 0.000 2.893 243 T HA 0.433 4.784 4.350 0.001 0.000 0.293 243 T C -1.910 172.832 174.700 0.070 0.000 1.027 243 T CA -0.710 61.522 62.100 0.221 0.000 0.988 243 T CB 2.049 70.962 68.868 0.074 0.000 1.043 243 T HN 0.440 nan 8.240 nan 0.000 0.461 244 D N 0.278 120.682 120.400 0.007 0.000 2.964 244 D HA 0.654 5.294 4.640 0.001 0.000 0.234 244 D C 0.077 176.333 176.300 -0.073 0.000 1.223 244 D CA 0.487 54.336 54.000 -0.252 0.000 0.889 244 D CB 1.657 41.872 40.800 -0.975 0.000 1.609 244 D HN 0.978 nan 8.370 nan 0.000 0.523 245 G N 1.282 110.048 108.800 -0.056 0.000 2.316 245 G HA2 0.146 4.107 3.960 0.001 0.000 0.349 245 G HA3 0.146 4.107 3.960 0.001 0.000 0.349 245 G C -0.721 174.190 174.900 0.018 0.000 1.274 245 G CA -0.250 44.845 45.100 -0.009 0.000 1.018 245 G HN 0.585 nan 8.290 nan 0.000 0.486 246 S N -0.092 115.617 115.700 0.014 0.000 2.560 246 S HA 0.472 4.943 4.470 0.001 0.000 0.284 246 S C 1.715 176.382 174.600 0.110 0.000 1.327 246 S CA 0.958 59.161 58.200 0.005 0.000 1.055 246 S CB 0.879 64.028 63.200 -0.085 0.000 0.868 246 S HN 2.106 nan 8.310 nan 0.000 0.506 247 A N 3.301 126.162 122.820 0.069 0.000 2.167 247 A HA 0.117 4.437 4.320 0.001 0.000 0.214 247 A C 1.617 179.138 177.584 -0.105 0.000 1.151 247 A CA 1.234 53.320 52.037 0.083 0.000 0.735 247 A CB -0.425 18.614 19.000 0.064 0.000 0.802 247 A HN 1.049 nan 8.150 nan 0.000 0.467 248 T N -4.389 110.071 114.554 -0.156 0.000 3.380 248 T HA 0.552 4.903 4.350 0.001 0.000 0.289 248 T C 0.281 174.600 174.700 -0.636 0.000 1.012 248 T CA 0.360 62.330 62.100 -0.217 0.000 0.944 248 T CB 0.152 68.977 68.868 -0.072 0.000 1.172 248 T HN 0.859 nan 8.240 nan 0.000 0.502 249 G N 1.286 109.561 108.800 -0.875 0.000 2.554 249 G HA2 0.635 4.595 3.960 0.001 0.000 0.306 249 G HA3 0.635 4.595 3.960 0.001 0.000 0.306 249 G C -3.366 170.965 174.900 -0.948 0.000 1.320 249 G CA -1.260 42.977 45.100 -1.439 0.000 0.800 249 G HN 0.005 nan 8.290 nan 0.000 0.481 250 P HA 0.457 nan 4.420 nan 0.000 0.265 250 P C -0.208 177.062 177.300 -0.051 0.000 1.193 250 P CA 0.391 63.375 63.100 -0.192 0.000 0.765 250 P CB 1.365 33.005 31.700 -0.098 0.000 0.823 251 A N 2.471 125.315 122.820 0.039 0.000 2.552 251 A HA 0.544 4.865 4.320 0.001 0.000 0.288 251 A C -1.096 176.536 177.584 0.081 0.000 1.193 251 A CA -0.655 51.406 52.037 0.041 0.000 0.713 251 A CB 1.158 20.163 19.000 0.009 0.000 1.305 251 A HN 0.478 nan 8.150 nan 0.000 0.424 252 E N 1.131 121.428 120.200 0.162 0.000 2.070 252 E HA 0.387 4.738 4.350 0.001 0.000 0.261 252 E C -1.002 175.805 176.600 0.345 0.000 0.926 252 E CA -0.278 56.280 56.400 0.264 0.000 0.760 252 E CB 1.224 31.166 29.700 0.402 0.000 1.133 252 E HN 0.497 nan 8.360 nan 0.000 0.420 253 T N 3.283 117.952 114.554 0.191 0.000 2.856 253 T HA 0.335 4.686 4.350 0.001 0.000 0.292 253 T C 0.133 174.918 174.700 0.142 0.000 0.980 253 T CA -0.388 61.825 62.100 0.188 0.000 1.091 253 T CB 0.714 69.627 68.868 0.074 0.000 0.936 253 T HN 0.236 nan 8.240 nan 0.000 0.503 254 R N 1.909 122.517 120.500 0.180 0.000 2.686 254 R HA 0.530 4.870 4.340 0.001 0.000 0.286 254 R C -1.216 175.158 176.300 0.123 0.000 0.969 254 R CA -1.012 55.111 56.100 0.038 0.000 0.898 254 R CB 1.568 31.672 30.300 -0.327 0.000 1.183 254 R HN 0.376 nan 8.270 nan 0.000 0.456 255 I N 3.215 123.757 120.570 -0.047 0.000 2.307 255 I HA 0.227 4.398 4.170 0.001 0.000 0.289 255 I C -0.635 175.325 176.117 -0.260 0.000 1.021 255 I CA -0.513 60.685 61.300 -0.171 0.000 1.224 255 I CB 0.288 38.030 38.000 -0.429 0.000 1.376 255 I HN 0.381 nan 8.210 nan 0.000 0.470 256 Y N 5.717 125.888 120.300 -0.215 0.000 2.334 256 Y HA 0.471 5.021 4.550 0.001 0.000 0.328 256 Y C -0.622 174.894 175.900 -0.640 0.000 1.130 256 Y CA -0.178 57.710 58.100 -0.354 0.000 1.163 256 Y CB 1.077 39.293 38.460 -0.406 0.000 1.207 256 Y HN 0.362 nan 8.280 nan 0.000 0.471 257 Y N 3.210 123.353 120.300 -0.262 0.000 2.345 257 Y HA 0.452 5.003 4.550 0.001 0.000 0.331 257 Y C -1.087 174.660 175.900 -0.255 0.000 0.959 257 Y CA -1.049 56.949 58.100 -0.171 0.000 1.204 257 Y CB 0.591 38.986 38.460 -0.108 0.000 1.135 257 Y HN 0.370 nan 8.280 nan 0.000 0.477 258 F N 2.277 122.333 119.950 0.177 0.000 2.492 258 F HA 0.618 5.146 4.527 0.001 0.000 0.327 258 F C -0.064 175.733 175.800 -0.005 0.000 1.079 258 F CA -1.183 56.875 58.000 0.096 0.000 0.967 258 F CB 1.962 41.011 39.000 0.082 0.000 1.169 258 F HN 0.205 nan 8.300 nan 0.000 0.472 259 K N 1.447 121.918 120.400 0.119 0.000 2.507 259 K HA 0.309 4.630 4.320 0.001 0.000 0.251 259 K C -0.635 175.843 176.600 -0.203 0.000 0.943 259 K CA -0.384 55.855 56.287 -0.080 0.000 0.794 259 K CB 1.030 33.465 32.500 -0.108 0.000 1.188 259 K HN 0.766 nan 8.250 nan 0.000 0.428 260 E N 2.482 122.354 120.200 -0.547 0.000 2.476 260 E HA -0.270 4.081 4.350 0.001 0.000 0.251 260 E C 0.465 176.628 176.600 -0.728 0.000 1.130 260 E CA 0.733 56.412 56.400 -1.201 0.000 0.736 260 E CB -1.488 27.886 29.700 -0.543 0.000 1.298 260 E HN 1.168 nan 8.360 nan 0.000 0.400 261 G N -0.149 108.427 108.800 -0.373 0.000 2.184 261 G HA2 -0.384 3.577 3.960 0.001 0.000 0.264 261 G HA3 -0.384 3.577 3.960 0.001 0.000 0.264 261 G C 0.209 175.159 174.900 0.084 0.000 0.975 261 G CA 0.977 46.034 45.100 -0.072 0.000 0.642 261 G HN 0.277 nan 8.290 nan 0.000 0.536 262 K N -0.145 120.323 120.400 0.113 0.000 2.110 262 K HA 0.614 4.935 4.320 0.001 0.000 0.263 262 K C 0.403 177.184 176.600 0.302 0.000 0.975 262 K CA -0.899 55.495 56.287 0.179 0.000 0.895 262 K CB 1.535 34.077 32.500 0.071 0.000 1.060 262 K HN 0.186 nan 8.250 nan 0.000 0.448 263 I N 4.122 124.844 120.570 0.252 0.000 2.436 263 I HA -0.064 4.106 4.170 0.001 0.000 0.289 263 I C 1.265 177.421 176.117 0.065 0.000 1.083 263 I CA 0.087 61.463 61.300 0.127 0.000 1.372 263 I CB 0.341 38.445 38.000 0.173 0.000 1.408 263 I HN 0.509 nan 8.210 nan 0.000 0.516 264 L N 5.683 126.921 121.223 0.026 0.000 2.202 264 L HA 0.165 4.506 4.340 0.001 0.000 0.205 264 L C 0.850 177.700 176.870 -0.033 0.000 1.083 264 L CA 0.761 55.600 54.840 -0.001 0.000 0.790 264 L CB -0.152 41.901 42.059 -0.010 0.000 0.942 264 L HN 0.591 nan 8.230 nan 0.000 0.452 265 K N -0.361 120.031 120.400 -0.013 0.000 2.639 265 K HA 0.205 4.526 4.320 0.001 0.000 0.279 265 K C -2.225 174.371 176.600 -0.006 0.000 0.976 265 K CA -0.770 55.475 56.287 -0.070 0.000 0.861 265 K CB 1.544 33.957 32.500 -0.146 0.000 1.436 265 K HN 0.090 nan 8.250 nan 0.000 0.400 266 W N 2.176 123.282 121.300 -0.324 0.000 3.033 266 W HA 0.647 5.308 4.660 0.001 0.000 0.336 266 W C -1.445 174.886 176.519 -0.314 0.000 1.173 266 W CA -0.648 56.361 57.345 -0.560 0.000 1.185 266 W CB 1.157 29.730 29.460 -1.477 0.000 1.425 266 W HN 0.583 nan 8.180 nan 0.000 0.536 267 E N 2.776 122.998 120.200 0.038 0.000 2.288 267 E HA 0.409 4.759 4.350 0.001 0.000 0.268 267 E C -2.432 174.293 176.600 0.208 0.000 0.885 267 E CA -2.057 54.350 56.400 0.013 0.000 0.767 267 E CB 3.223 33.029 29.700 0.178 0.000 1.220 267 E HN 0.031 nan 8.360 nan 0.000 0.427 268 P HA 0.048 nan 4.420 nan 0.000 0.274 268 P C -0.456 176.973 177.300 0.215 0.000 1.231 268 P CA -0.607 62.615 63.100 0.203 0.000 0.790 268 P CB 0.701 32.499 31.700 0.164 0.000 0.951 269 L N 1.670 122.996 121.223 0.171 0.000 2.490 269 L HA 0.235 4.576 4.340 0.001 0.000 0.274 269 L C 0.467 177.503 176.870 0.277 0.000 1.201 269 L CA 1.325 56.313 54.840 0.247 0.000 0.869 269 L CB -0.064 42.075 42.059 0.133 0.000 1.123 269 L HN 0.473 nan 8.230 nan 0.000 0.484 270 T N 3.004 117.779 114.554 0.369 0.000 2.724 270 T HA 0.829 5.180 4.350 0.001 0.000 0.274 270 T C -0.024 174.703 174.700 0.045 0.000 0.984 270 T CA 0.102 62.247 62.100 0.076 0.000 1.024 270 T CB 0.808 69.607 68.868 -0.115 0.000 1.320 270 T HN 1.431 nan 8.240 nan 0.000 0.555 271 G N 0.499 109.295 108.800 -0.008 0.000 2.632 271 G HA2 -0.192 3.768 3.960 0.001 0.000 0.224 271 G HA3 -0.192 3.768 3.960 0.001 0.000 0.224 271 G C 0.678 175.610 174.900 0.053 0.000 1.341 271 G CA 0.843 45.950 45.100 0.012 0.000 0.880 271 G HN 1.570 nan 8.290 nan 0.000 0.566 272 T N -1.533 113.061 114.554 0.066 0.000 3.069 272 T HA 0.641 4.992 4.350 0.001 0.000 0.252 272 T C 1.256 176.059 174.700 0.172 0.000 1.053 272 T CA 1.453 63.626 62.100 0.121 0.000 0.964 272 T CB 0.245 69.198 68.868 0.142 0.000 1.005 272 T HN 2.199 nan 8.240 nan 0.000 0.532 273 A N 2.033 124.858 122.820 0.009 0.000 2.524 273 A HA 0.368 4.688 4.320 0.001 0.000 0.250 273 A C 1.290 178.942 177.584 0.114 0.000 1.078 273 A CA -0.383 51.554 52.037 -0.166 0.000 0.761 273 A CB 0.313 19.157 19.000 -0.260 0.000 1.012 273 A HN 0.177 nan 8.150 nan 0.000 0.500 274 K N 0.659 121.234 120.400 0.292 0.000 2.356 274 K HA 0.084 4.405 4.320 0.001 0.000 0.195 274 K C 0.063 176.945 176.600 0.470 0.000 1.037 274 K CA 0.874 57.376 56.287 0.359 0.000 1.014 274 K CB -0.068 32.621 32.500 0.316 0.000 0.815 274 K HN 0.913 nan 8.250 nan 0.000 0.507 275 H N -0.992 118.246 119.070 0.281 0.000 3.123 275 H HA 0.375 4.932 4.556 0.002 0.000 0.346 275 H C -1.647 173.775 175.328 0.158 0.000 1.138 275 H CA -0.501 55.713 56.048 0.277 0.000 1.273 275 H CB 1.100 31.122 29.762 0.434 0.000 1.926 275 H HN -0.204 nan 8.280 nan 0.000 0.524 276 I N 4.133 124.635 120.570 -0.113 0.000 2.569 276 I HA 0.346 4.516 4.170 0.001 0.000 0.290 276 I C -0.854 175.243 176.117 -0.033 0.000 1.088 276 I CA -0.610 60.678 61.300 -0.021 0.000 1.047 276 I CB 1.875 39.850 38.000 -0.041 0.000 1.237 276 I HN 0.678 nan 8.210 nan 0.000 0.421 277 E N 4.400 124.638 120.200 0.062 0.000 2.390 277 E HA 0.328 4.679 4.350 0.001 0.000 0.277 277 E C -0.892 175.716 176.600 0.014 0.000 0.939 277 E CA -0.743 55.694 56.400 0.061 0.000 0.769 277 E CB 2.295 32.075 29.700 0.133 0.000 1.251 277 E HN 0.496 nan 8.360 nan 0.000 0.450 278 E N 0.031 120.226 120.200 -0.008 0.000 2.252 278 E HA -0.191 4.159 4.350 0.001 0.000 0.218 278 E C -0.732 175.830 176.600 -0.063 0.000 1.253 278 E CA 0.167 56.536 56.400 -0.051 0.000 0.705 278 E CB -1.647 27.989 29.700 -0.108 0.000 1.172 278 E HN 0.398 nan 8.360 nan 0.000 0.369 279 c N 1.315 119.880 118.600 -0.060 0.000 2.648 279 c HA 0.177 4.748 4.570 0.001 0.000 0.419 279 c C 1.139 175.200 174.090 -0.047 0.000 1.352 279 c CA -0.264 56.033 56.329 -0.054 0.000 1.816 279 c CB 0.251 42.720 42.510 -0.068 0.000 2.598 279 c HN 0.337 nan 8.230 nan 0.000 0.598 280 S N 2.260 117.957 115.700 -0.005 0.000 2.438 280 S HA 0.495 4.966 4.470 0.001 0.000 0.316 280 S C -0.335 174.295 174.600 0.051 0.000 1.084 280 S CA -0.501 57.721 58.200 0.038 0.000 1.107 280 S CB 0.476 63.736 63.200 0.100 0.000 0.981 280 S HN 0.850 nan 8.310 nan 0.000 0.466 281 c N 3.309 121.939 118.600 0.050 0.000 2.614 281 c HA 0.905 5.476 4.570 0.001 0.000 0.320 281 c C -0.632 173.553 174.090 0.159 0.000 1.200 281 c CA -1.058 55.286 56.329 0.025 0.000 1.700 281 c CB 0.159 42.645 42.510 -0.040 0.000 2.275 281 c HN 0.964 nan 8.230 nan 0.000 0.492 282 Y N -0.792 119.524 120.300 0.026 0.000 2.597 282 Y HA 0.811 5.361 4.550 0.001 0.000 0.340 282 Y C -0.325 175.656 175.900 0.135 0.000 1.097 282 Y CA -0.952 57.230 58.100 0.136 0.000 1.037 282 Y CB 1.020 39.561 38.460 0.134 0.000 1.305 282 Y HN 0.861 nan 8.280 nan 0.000 0.463 283 G N 0.950 109.932 108.800 0.302 0.000 2.495 283 G HA2 0.659 4.620 3.960 0.001 0.000 0.318 283 G HA3 0.659 4.620 3.960 0.001 0.000 0.318 283 G C -1.756 173.366 174.900 0.369 0.000 1.257 283 G CA -0.919 44.253 45.100 0.120 0.000 0.962 283 G HN 0.998 nan 8.290 nan 0.000 0.483 284 E N -0.034 120.342 120.200 0.292 0.000 2.388 284 E HA 0.373 4.724 4.350 0.001 0.000 0.281 284 E C -0.462 176.279 176.600 0.236 0.000 1.046 284 E CA -1.049 55.597 56.400 0.410 0.000 0.825 284 E CB 0.625 30.616 29.700 0.486 0.000 1.243 284 E HN 0.443 nan 8.360 nan 0.000 0.438 285 Q N 0.906 120.831 119.800 0.209 0.000 2.431 285 Q HA -0.222 4.119 4.340 0.001 0.000 0.344 285 Q C 0.130 176.184 176.000 0.090 0.000 1.384 285 Q CA 0.686 56.561 55.803 0.119 0.000 0.984 285 Q CB -2.037 26.759 28.738 0.096 0.000 1.204 285 Q HN 1.522 nan 8.270 nan 0.000 0.392 286 A N -2.166 120.709 122.820 0.090 0.000 2.783 286 A HA -0.116 4.204 4.320 0.001 0.000 0.292 286 A C 0.611 178.217 177.584 0.036 0.000 1.495 286 A CA 1.239 53.308 52.037 0.054 0.000 0.787 286 A CB -1.662 17.364 19.000 0.042 0.000 1.017 286 A HN 1.187 nan 8.150 nan 0.000 0.516 287 G N -2.204 106.617 108.800 0.035 0.000 2.690 287 G HA2 0.675 4.636 3.960 0.001 0.000 0.293 287 G HA3 0.675 4.636 3.960 0.001 0.000 0.293 287 G C -1.012 173.864 174.900 -0.039 0.000 1.399 287 G CA 0.047 45.151 45.100 0.007 0.000 0.890 287 G HN 1.123 nan 8.290 nan 0.000 0.485 288 V N 0.718 120.589 119.914 -0.071 0.000 2.448 288 V HA 0.613 4.734 4.120 0.001 0.000 0.295 288 V C -0.070 175.895 176.094 -0.216 0.000 1.025 288 V CA -0.578 61.630 62.300 -0.154 0.000 0.859 288 V CB 1.694 33.456 31.823 -0.101 0.000 0.988 288 V HN 0.778 nan 8.190 nan 0.000 0.431 289 T N 3.851 118.137 114.554 -0.447 0.000 2.771 289 T HA 0.437 4.788 4.350 0.001 0.000 0.281 289 T C -0.401 174.094 174.700 -0.342 0.000 0.982 289 T CA -0.266 61.587 62.100 -0.412 0.000 0.978 289 T CB 0.821 69.366 68.868 -0.538 0.000 0.930 289 T HN 0.715 nan 8.240 nan 0.000 0.447 290 c N 3.168 121.677 118.600 -0.152 0.000 2.379 290 c HA 0.700 5.271 4.570 0.001 0.000 0.323 290 c C 0.639 174.706 174.090 -0.038 0.000 1.262 290 c CA -0.807 55.475 56.329 -0.078 0.000 1.581 290 c CB 0.900 43.364 42.510 -0.077 0.000 2.221 290 c HN 0.858 nan 8.230 nan 0.000 0.497 291 T N 2.451 117.005 114.554 -0.000 0.000 2.779 291 T HA 0.548 4.899 4.350 0.001 0.000 0.280 291 T C -0.015 174.682 174.700 -0.006 0.000 0.987 291 T CA -0.216 61.885 62.100 0.001 0.000 0.966 291 T CB 0.544 69.423 68.868 0.017 0.000 0.933 291 T HN 0.829 nan 8.240 nan 0.000 0.442 292 c N 1.945 120.533 118.600 -0.020 0.000 3.082 292 c HA 0.788 5.359 4.570 0.001 0.000 0.384 292 c C 0.118 174.211 174.090 0.005 0.000 1.832 292 c CA -1.171 55.148 56.329 -0.017 0.000 1.605 292 c CB 1.284 43.778 42.510 -0.027 0.000 2.303 292 c HN 0.909 nan 8.230 nan 0.000 0.473 293 R N 1.050 121.570 120.500 0.032 0.000 2.476 293 R HA 0.377 4.718 4.340 0.001 0.000 0.305 293 R C -1.785 174.612 176.300 0.162 0.000 0.965 293 R CA -0.077 56.065 56.100 0.070 0.000 0.867 293 R CB 1.034 31.353 30.300 0.032 0.000 1.176 293 R HN 0.838 nan 8.270 nan 0.000 0.447 294 D N 3.319 123.838 120.400 0.197 0.000 2.428 294 D HA 0.051 4.692 4.640 0.001 0.000 0.221 294 D C 0.068 176.490 176.300 0.204 0.000 1.123 294 D CA -0.123 54.053 54.000 0.293 0.000 0.869 294 D CB 1.079 42.089 40.800 0.349 0.000 1.032 294 D HN 0.652 nan 8.370 nan 0.000 0.506 295 N N 3.314 122.121 118.700 0.178 0.000 2.416 295 N HA -0.063 4.678 4.740 0.001 0.000 0.177 295 N C 1.179 176.695 175.510 0.010 0.000 1.036 295 N CA 0.397 53.484 53.050 0.062 0.000 0.901 295 N CB 0.011 38.546 38.487 0.080 0.000 0.976 295 N HN 0.482 nan 8.380 nan 0.000 0.444 296 W N 1.119 122.191 121.300 -0.381 0.000 2.381 296 W HA -0.010 4.650 4.660 0.001 0.000 0.323 296 W C 1.270 177.736 176.519 -0.087 0.000 1.194 296 W CA 1.737 58.922 57.345 -0.267 0.000 1.296 296 W CB -0.487 28.770 29.460 -0.338 0.000 1.175 296 W HN 0.137 nan 8.180 nan 0.000 0.465 297 Q N -1.389 118.326 119.800 -0.142 0.000 2.179 297 Q HA 0.258 4.599 4.340 0.001 0.000 0.244 297 Q C 0.615 176.534 176.000 -0.134 0.000 0.808 297 Q CA 0.309 55.940 55.803 -0.286 0.000 0.955 297 Q CB 1.207 29.561 28.738 -0.640 0.000 1.141 297 Q HN 0.122 nan 8.270 nan 0.000 0.485 298 G N -0.260 108.531 108.800 -0.015 0.000 2.371 298 G HA2 0.386 4.347 3.960 0.001 0.000 0.326 298 G HA3 0.386 4.347 3.960 0.001 0.000 0.326 298 G C 0.019 174.965 174.900 0.076 0.000 1.127 298 G CA -0.302 44.817 45.100 0.032 0.000 0.885 298 G HN -0.015 nan 8.290 nan 0.000 0.477 299 S N 0.343 116.093 115.700 0.084 0.000 2.526 299 S HA 0.062 4.533 4.470 0.001 0.000 0.220 299 S C 0.874 175.505 174.600 0.052 0.000 1.017 299 S CA -0.503 57.740 58.200 0.071 0.000 0.930 299 S CB 0.028 63.268 63.200 0.067 0.000 0.856 299 S HN 0.834 nan 8.310 nan 0.000 0.497 300 N N 2.233 120.983 118.700 0.085 0.000 2.483 300 N HA 0.183 4.924 4.740 0.001 0.000 0.269 300 N C -0.519 175.119 175.510 0.214 0.000 1.209 300 N CA -0.256 52.856 53.050 0.104 0.000 0.969 300 N CB 0.429 38.981 38.487 0.108 0.000 1.173 300 N HN 0.061 nan 8.380 nan 0.000 0.475 301 R N 0.102 120.709 120.500 0.177 0.000 2.407 301 R HA 0.437 4.777 4.340 0.001 0.000 0.303 301 R C -2.215 174.147 176.300 0.104 0.000 0.981 301 R CA -1.740 54.444 56.100 0.140 0.000 0.905 301 R CB 1.228 31.552 30.300 0.040 0.000 1.099 301 R HN 0.527 nan 8.270 nan 0.000 0.459 302 P HA 0.067 nan 4.420 nan 0.000 0.272 302 P C -0.736 176.460 177.300 -0.174 0.000 1.223 302 P CA -0.189 62.664 63.100 -0.411 0.000 0.784 302 P CB 0.787 32.221 31.700 -0.443 0.000 0.923 303 V N 3.800 123.614 119.914 -0.168 0.000 2.577 303 V HA 0.395 4.516 4.120 0.001 0.000 0.303 303 V C 0.226 176.286 176.094 -0.057 0.000 1.042 303 V CA -0.494 61.763 62.300 -0.073 0.000 0.872 303 V CB 1.687 33.494 31.823 -0.027 0.000 0.998 303 V HN 0.369 nan 8.190 nan 0.000 0.423 304 I N 4.082 124.629 120.570 -0.038 0.000 2.441 304 I HA 0.522 4.693 4.170 0.001 0.000 0.295 304 I C -0.234 175.879 176.117 -0.007 0.000 0.994 304 I CA -0.420 60.880 61.300 0.001 0.000 1.144 304 I CB 1.869 39.857 38.000 -0.019 0.000 1.314 304 I HN 0.556 nan 8.210 nan 0.000 0.445 305 Q N 6.142 125.962 119.800 0.034 0.000 2.325 305 Q HA 0.640 4.981 4.340 0.001 0.000 0.270 305 Q C -1.254 174.786 176.000 0.067 0.000 1.020 305 Q CA -0.497 55.316 55.803 0.015 0.000 0.785 305 Q CB 2.969 31.715 28.738 0.012 0.000 1.259 305 Q HN 0.528 nan 8.270 nan 0.000 0.452 306 I N 1.417 122.015 120.570 0.048 0.000 2.465 306 I HA 0.255 4.426 4.170 0.001 0.000 0.291 306 I C -0.660 175.506 176.117 0.081 0.000 1.014 306 I CA -0.779 60.584 61.300 0.106 0.000 1.093 306 I CB 1.814 39.865 38.000 0.085 0.000 1.267 306 I HN 0.472 nan 8.210 nan 0.000 0.431 307 D N 8.736 129.195 120.400 0.097 0.000 2.443 307 D HA 0.238 4.879 4.640 0.001 0.000 0.221 307 D C -1.826 174.509 176.300 0.059 0.000 1.097 307 D CA -2.161 51.870 54.000 0.051 0.000 0.865 307 D CB 1.695 42.504 40.800 0.015 0.000 1.034 307 D HN 0.229 nan 8.370 nan 0.000 0.511 308 P HA -0.026 nan 4.420 nan 0.000 0.245 308 P C 1.197 178.488 177.300 -0.015 0.000 1.212 308 P CA 0.076 63.223 63.100 0.078 0.000 0.774 308 P CB 0.842 32.584 31.700 0.070 0.000 0.999 309 V N 0.738 120.632 119.914 -0.033 0.000 2.374 309 V HA 0.006 4.127 4.120 0.001 0.000 0.241 309 V C 2.698 178.732 176.094 -0.099 0.000 1.034 309 V CA 1.951 64.219 62.300 -0.054 0.000 1.037 309 V CB -1.404 30.402 31.823 -0.029 0.000 0.682 309 V HN 0.059 nan 8.190 nan 0.000 0.463 310 A N -0.992 121.769 122.820 -0.099 0.000 2.067 310 A HA 0.056 4.376 4.320 0.001 0.000 0.217 310 A C 1.327 178.773 177.584 -0.231 0.000 1.156 310 A CA 0.687 52.646 52.037 -0.129 0.000 0.683 310 A CB -0.520 18.426 19.000 -0.089 0.000 0.808 310 A HN 0.544 nan 8.150 nan 0.000 0.455 311 M N 0.420 119.832 119.600 -0.313 0.000 2.399 311 M HA -0.154 4.327 4.480 0.001 0.000 0.191 311 M C -0.010 175.973 176.300 -0.527 0.000 0.732 311 M CA 0.831 55.658 55.300 -0.788 0.000 0.512 311 M CB -2.422 29.497 32.600 -1.135 0.000 1.191 311 M HN 0.652 nan 8.290 nan 0.000 0.894 312 T N -2.709 111.785 114.554 -0.100 0.000 2.865 312 T HA 0.923 5.274 4.350 0.001 0.000 0.294 312 T C -0.620 174.212 174.700 0.220 0.000 1.119 312 T CA -0.778 61.357 62.100 0.057 0.000 1.007 312 T CB 2.855 71.698 68.868 -0.041 0.000 1.225 312 T HN 0.549 nan 8.240 nan 0.000 0.515 313 H N -1.110 118.000 119.070 0.067 0.000 3.008 313 H HA 0.760 5.317 4.556 0.001 0.000 0.354 313 H C -1.693 173.647 175.328 0.021 0.000 1.252 313 H CA -0.672 55.407 56.048 0.052 0.000 1.117 313 H CB 1.704 31.505 29.762 0.066 0.000 1.857 313 H HN 0.856 nan 8.280 nan 0.000 0.547 314 T N 0.223 114.763 114.554 -0.023 0.000 2.865 314 T HA 0.605 4.955 4.350 0.001 0.000 0.294 314 T C -1.089 173.656 174.700 0.076 0.000 1.119 314 T CA -0.080 61.971 62.100 -0.081 0.000 1.007 314 T CB 1.236 70.071 68.868 -0.055 0.000 1.225 314 T HN 0.989 nan 8.240 nan 0.000 0.515 315 S N 1.256 116.982 115.700 0.043 0.000 2.579 315 S HA 0.819 5.290 4.470 0.001 0.000 0.272 315 S C -1.031 173.567 174.600 -0.003 0.000 1.141 315 S CA -0.617 57.602 58.200 0.032 0.000 0.843 315 S CB 2.172 65.399 63.200 0.044 0.000 1.122 315 S HN 1.098 nan 8.310 nan 0.000 0.468 316 Q N 0.234 120.007 119.800 -0.046 0.000 2.833 316 Q HA 0.610 4.951 4.340 0.001 0.000 0.340 316 Q C -1.853 174.069 176.000 -0.130 0.000 0.800 316 Q CA -1.044 54.754 55.803 -0.009 0.000 0.821 316 Q CB 0.498 29.273 28.738 0.061 0.000 1.340 316 Q HN 0.676 nan 8.270 nan 0.000 0.515 317 Y N -0.050 120.272 120.300 0.036 0.000 2.567 317 Y HA 0.537 5.088 4.550 0.001 0.000 0.333 317 Y C -0.001 175.914 175.900 0.026 0.000 1.106 317 Y CA -1.114 57.006 58.100 0.034 0.000 1.157 317 Y CB 1.524 40.005 38.460 0.036 0.000 1.277 317 Y HN 0.435 nan 8.280 nan 0.000 0.490 318 I N 1.955 122.633 120.570 0.181 0.000 2.581 318 I HA -0.124 4.047 4.170 0.001 0.000 0.285 318 I C 0.423 176.599 176.117 0.099 0.000 1.129 318 I CA 0.141 61.501 61.300 0.101 0.000 1.397 318 I CB 0.310 38.343 38.000 0.055 0.000 1.399 318 I HN 0.820 nan 8.210 nan 0.000 0.537 319 c N 3.472 122.114 118.600 0.071 0.000 2.432 319 c HA -0.087 4.484 4.570 0.001 0.000 0.280 319 c C 1.843 175.942 174.090 0.015 0.000 1.353 319 c CA 0.174 56.534 56.329 0.052 0.000 1.766 319 c CB -0.904 41.630 42.510 0.040 0.000 1.924 319 c HN 0.863 nan 8.230 nan 0.000 0.509 320 S N 1.934 117.631 115.700 -0.005 0.000 2.558 320 S HA 0.026 4.497 4.470 0.001 0.000 0.293 320 S C -0.940 173.610 174.600 -0.083 0.000 1.292 320 S CA -0.626 57.549 58.200 -0.042 0.000 1.063 320 S CB 0.734 63.904 63.200 -0.050 0.000 0.831 320 S HN 0.355 nan 8.310 nan 0.000 0.499 321 P HA 0.034 nan 4.420 nan 0.000 0.242 321 P C -0.019 177.167 177.300 -0.189 0.000 1.197 321 P CA 0.250 63.241 63.100 -0.182 0.000 0.765 321 P CB -0.139 31.480 31.700 -0.135 0.000 0.936 322 V N 2.490 122.321 119.914 -0.139 0.000 2.341 322 V HA 0.027 4.148 4.120 0.001 0.000 0.248 322 V C 0.916 176.925 176.094 -0.140 0.000 1.107 322 V CA -0.020 62.200 62.300 -0.134 0.000 1.069 322 V CB -0.954 30.799 31.823 -0.116 0.000 1.177 322 V HN -0.012 nan 8.190 nan 0.000 0.492 323 L N 4.630 125.754 121.223 -0.165 0.000 2.380 323 L HA 0.357 4.697 4.340 0.001 0.000 0.273 323 L C 1.296 178.097 176.870 -0.115 0.000 1.138 323 L CA 0.088 54.840 54.840 -0.148 0.000 0.832 323 L CB 1.096 43.043 42.059 -0.188 0.000 1.124 323 L HN 0.713 nan 8.230 nan 0.000 0.454 324 T N -4.040 110.460 114.554 -0.090 0.000 3.043 324 T HA 0.144 4.495 4.350 0.001 0.000 0.272 324 T C 0.288 174.952 174.700 -0.060 0.000 0.990 324 T CA -0.491 61.547 62.100 -0.103 0.000 0.897 324 T CB 0.177 68.961 68.868 -0.141 0.000 1.111 324 T HN 0.425 nan 8.240 nan 0.000 0.529 325 D N 1.925 122.312 120.400 -0.022 0.000 2.478 325 D HA 0.377 5.018 4.640 0.001 0.000 0.269 325 D C -0.445 175.866 176.300 0.019 0.000 1.232 325 D CA -0.344 53.663 54.000 0.013 0.000 1.059 325 D CB 0.973 41.798 40.800 0.041 0.000 1.104 325 D HN 0.313 nan 8.370 nan 0.000 0.566 326 N N 0.028 118.756 118.700 0.046 0.000 2.521 326 N HA 0.190 4.931 4.740 0.001 0.000 0.269 326 N C -3.014 172.539 175.510 0.072 0.000 1.079 326 N CA -1.102 51.983 53.050 0.057 0.000 0.980 326 N CB 2.209 40.742 38.487 0.077 0.000 1.667 326 N HN 0.016 nan 8.380 nan 0.000 0.498 327 P HA 0.204 nan 4.420 nan 0.000 0.271 327 P C -0.842 176.481 177.300 0.038 0.000 1.233 327 P CA 0.172 63.302 63.100 0.050 0.000 0.789 327 P CB 0.660 32.389 31.700 0.048 0.000 0.951 328 R N -0.707 119.809 120.500 0.026 0.000 2.734 328 R HA 0.700 5.040 4.340 0.001 0.000 0.271 328 R C -3.085 173.224 176.300 0.016 0.000 1.021 328 R CA -2.237 53.874 56.100 0.019 0.000 0.893 328 R CB 0.158 30.455 30.300 -0.005 0.000 1.244 328 R HN 0.118 nan 8.270 nan 0.000 0.464 329 P HA 0.105 nan 4.420 nan 0.000 0.275 329 P C -0.826 176.460 177.300 -0.022 0.000 1.266 329 P CA -0.620 62.495 63.100 0.025 0.000 0.793 329 P CB 0.407 32.162 31.700 0.092 0.000 1.074 330 N N 0.900 119.588 118.700 -0.020 0.000 2.441 330 N HA 0.009 4.750 4.740 0.001 0.000 0.251 330 N C -0.336 175.118 175.510 -0.094 0.000 1.242 330 N CA 0.311 53.333 53.050 -0.047 0.000 0.898 330 N CB -0.217 38.254 38.487 -0.027 0.000 1.100 330 N HN 0.362 nan 8.380 nan 0.000 0.443 331 D N 2.323 122.656 120.400 -0.113 0.000 2.472 331 D HA 0.060 4.701 4.640 0.001 0.000 0.248 331 D C -1.362 174.854 176.300 -0.140 0.000 1.174 331 D CA -0.338 53.566 54.000 -0.160 0.000 0.883 331 D CB 0.363 41.088 40.800 -0.125 0.000 1.149 331 D HN 0.351 nan 8.370 nan 0.000 0.488 332 P HA 0.161 nan 4.420 nan 0.000 0.312 332 P C 0.402 177.655 177.300 -0.078 0.000 1.308 332 P CA -0.338 62.703 63.100 -0.098 0.000 0.743 332 P CB 0.790 32.447 31.700 -0.072 0.000 1.364 333 T N -1.554 112.980 114.554 -0.033 0.000 3.039 333 T HA 0.156 4.507 4.350 0.001 0.000 0.250 333 T C 0.551 175.237 174.700 -0.025 0.000 1.052 333 T CA 0.520 62.602 62.100 -0.029 0.000 1.125 333 T CB -0.030 68.831 68.868 -0.011 0.000 0.908 333 T HN 0.125 nan 8.240 nan 0.000 0.473 334 V N 1.197 121.109 119.914 -0.003 0.000 2.577 334 V HA 0.727 4.847 4.120 0.001 0.000 0.303 334 V C 0.517 176.641 176.094 0.051 0.000 1.042 334 V CA -1.084 61.226 62.300 0.016 0.000 0.872 334 V CB 1.589 33.432 31.823 0.032 0.000 0.998 334 V HN 0.383 nan 8.190 nan 0.000 0.423 335 G N 3.295 112.109 108.800 0.024 0.000 2.531 335 G HA2 0.628 4.588 3.960 0.001 0.000 0.281 335 G HA3 0.628 4.588 3.960 0.001 0.000 0.281 335 G C -0.748 174.229 174.900 0.128 0.000 1.382 335 G CA -0.665 44.465 45.100 0.050 0.000 1.045 335 G HN 0.586 nan 8.290 nan 0.000 0.533 336 K N -1.383 119.095 120.400 0.131 0.000 2.427 336 K HA 0.359 4.680 4.320 0.001 0.000 0.252 336 K C -0.317 176.309 176.600 0.044 0.000 0.931 336 K CA -0.806 55.514 56.287 0.055 0.000 0.793 336 K CB 2.154 34.650 32.500 -0.007 0.000 1.211 336 K HN 0.389 nan 8.250 nan 0.000 0.426 337 c N 0.932 119.565 118.600 0.055 0.000 2.558 337 c HA 0.099 4.670 4.570 0.001 0.000 0.288 337 c C 1.134 175.333 174.090 0.183 0.000 1.338 337 c CA 0.039 56.433 56.329 0.108 0.000 1.760 337 c CB -0.290 42.264 42.510 0.073 0.000 2.159 337 c HN 0.780 nan 8.230 nan 0.000 0.518 338 N N 0.350 119.121 118.700 0.118 0.000 2.184 338 N HA 0.189 4.930 4.740 0.001 0.000 0.234 338 N C -1.166 174.404 175.510 0.100 0.000 1.282 338 N CA 0.340 53.488 53.050 0.164 0.000 0.877 338 N CB 0.832 39.372 38.487 0.089 0.000 1.184 338 N HN 0.477 nan 8.380 nan 0.000 0.510 339 D N 0.068 120.381 120.400 -0.144 0.000 2.609 339 D HA 0.280 4.921 4.640 0.001 0.000 0.239 339 D C -2.798 172.927 176.300 -0.957 0.000 1.229 339 D CA -1.104 52.661 54.000 -0.391 0.000 0.808 339 D CB 3.179 43.842 40.800 -0.228 0.000 1.448 339 D HN -0.191 nan 8.370 nan 0.000 0.433 340 P HA 0.063 nan 4.420 nan 0.000 0.271 340 P C -0.548 176.501 177.300 -0.419 0.000 1.216 340 P CA -0.100 62.552 63.100 -0.745 0.000 0.771 340 P CB 0.134 31.596 31.700 -0.395 0.000 0.864 341 Y N 6.329 126.427 120.300 -0.338 0.000 2.537 341 Y HA 0.130 4.681 4.550 0.001 0.000 0.339 341 Y C -1.690 174.113 175.900 -0.163 0.000 1.066 341 Y CA -1.409 56.569 58.100 -0.202 0.000 1.357 341 Y CB 0.111 38.489 38.460 -0.137 0.000 1.175 341 Y HN 0.346 nan 8.280 nan 0.000 0.525 342 P HA 0.381 nan 4.420 nan 0.000 0.278 342 P C 0.222 177.459 177.300 -0.105 0.000 1.266 342 P CA 0.536 63.478 63.100 -0.263 0.000 0.807 342 P CB 1.870 33.383 31.700 -0.312 0.000 1.094 343 G N 0.097 108.863 108.800 -0.057 0.000 2.797 343 G HA2 -0.121 3.839 3.960 0.001 0.000 0.195 343 G HA3 -0.121 3.839 3.960 0.001 0.000 0.195 343 G C -0.227 174.679 174.900 0.010 0.000 1.026 343 G CA -0.338 44.764 45.100 0.004 0.000 0.759 343 G HN 0.593 nan 8.290 nan 0.000 0.475 344 N N 0.659 119.365 118.700 0.010 0.000 2.310 344 N HA 0.580 5.321 4.740 0.001 0.000 0.292 344 N C -1.302 174.213 175.510 0.009 0.000 1.049 344 N CA -0.604 52.456 53.050 0.017 0.000 0.849 344 N CB 1.568 40.075 38.487 0.033 0.000 1.532 344 N HN 0.312 nan 8.380 nan 0.000 0.479 345 N N 0.900 119.614 118.700 0.023 0.000 2.265 345 N HA 0.358 5.098 4.740 0.001 0.000 0.300 345 N C -0.938 174.613 175.510 0.068 0.000 1.148 345 N CA -0.659 52.417 53.050 0.044 0.000 0.772 345 N CB 1.215 39.735 38.487 0.056 0.000 1.434 345 N HN 0.456 nan 8.380 nan 0.000 0.481 346 N N 1.071 119.829 118.700 0.097 0.000 2.735 346 N HA -0.189 4.552 4.740 0.001 0.000 0.248 346 N C -1.282 174.265 175.510 0.062 0.000 1.083 346 N CA 1.057 54.155 53.050 0.080 0.000 0.703 346 N CB -1.310 37.220 38.487 0.071 0.000 1.005 346 N HN 0.652 nan 8.380 nan 0.000 0.550 347 N N -1.359 117.380 118.700 0.065 0.000 3.261 347 N HA 0.766 5.506 4.740 0.001 0.000 0.248 347 N C -0.267 175.290 175.510 0.077 0.000 1.498 347 N CA 0.565 53.656 53.050 0.069 0.000 0.884 347 N CB 1.455 39.978 38.487 0.061 0.000 1.428 347 N HN 0.340 nan 8.380 nan 0.000 0.517 348 G N -0.746 108.107 108.800 0.087 0.000 2.343 348 G HA2 0.410 4.371 3.960 0.001 0.000 0.289 348 G HA3 0.410 4.371 3.960 0.001 0.000 0.289 348 G C -2.101 172.862 174.900 0.106 0.000 1.295 348 G CA 0.073 45.225 45.100 0.087 0.000 0.869 348 G HN 0.830 nan 8.290 nan 0.000 0.522 349 V N -0.164 119.796 119.914 0.076 0.000 2.969 349 V HA 0.708 4.829 4.120 0.001 0.000 0.304 349 V C -0.086 175.946 176.094 -0.103 0.000 1.192 349 V CA -0.838 61.504 62.300 0.069 0.000 0.962 349 V CB 1.866 33.790 31.823 0.168 0.000 1.045 349 V HN 1.070 nan 8.190 nan 0.000 0.428 350 K N 3.352 123.465 120.400 -0.478 0.000 2.484 350 K HA 0.495 4.816 4.320 0.001 0.000 0.280 350 K C 0.104 176.616 176.600 -0.148 0.000 1.013 350 K CA 1.030 57.030 56.287 -0.478 0.000 1.029 350 K CB 0.476 32.386 32.500 -0.983 0.000 0.902 350 K HN 0.998 nan 8.250 nan 0.000 0.481 351 G N 2.589 111.368 108.800 -0.036 0.000 2.975 351 G HA2 0.686 4.647 3.960 0.001 0.000 0.291 351 G HA3 0.686 4.647 3.960 0.001 0.000 0.291 351 G C -1.548 173.433 174.900 0.134 0.000 1.334 351 G CA -0.821 44.329 45.100 0.083 0.000 0.843 351 G HN 0.643 nan 8.290 nan 0.000 0.548 352 F N -1.031 118.881 119.950 -0.063 0.000 2.779 352 F HA 0.868 5.396 4.527 0.001 0.000 0.316 352 F C -0.468 175.282 175.800 -0.083 0.000 1.164 352 F CA -0.786 57.159 58.000 -0.092 0.000 0.924 352 F CB 1.601 40.517 39.000 -0.139 0.000 1.348 352 F HN 1.083 nan 8.300 nan 0.000 0.467 353 S N -0.318 115.215 115.700 -0.278 0.000 2.615 353 S HA 0.706 5.176 4.470 0.001 0.000 0.269 353 S C -2.348 172.210 174.600 -0.069 0.000 1.161 353 S CA -0.821 57.218 58.200 -0.269 0.000 0.817 353 S CB 1.630 64.757 63.200 -0.123 0.000 1.131 353 S HN 0.798 nan 8.310 nan 0.000 0.467 354 Y N 0.479 120.842 120.300 0.106 0.000 2.338 354 Y HA 0.571 5.121 4.550 0.001 0.000 0.328 354 Y C -0.642 175.360 175.900 0.171 0.000 0.965 354 Y CA -0.704 57.427 58.100 0.052 0.000 1.208 354 Y CB 1.660 40.114 38.460 -0.010 0.000 1.132 354 Y HN 0.557 nan 8.280 nan 0.000 0.469 355 L N 4.281 125.726 121.223 0.370 0.000 2.335 355 L HA 0.385 4.726 4.340 0.001 0.000 0.268 355 L C -0.525 176.509 176.870 0.275 0.000 1.037 355 L CA -0.157 54.844 54.840 0.267 0.000 0.895 355 L CB 0.829 43.012 42.059 0.207 0.000 1.266 355 L HN 0.553 nan 8.230 nan 0.000 0.439 356 D N 2.275 122.812 120.400 0.228 0.000 2.997 356 D HA 0.405 5.046 4.640 0.001 0.000 0.362 356 D C 0.800 177.181 176.300 0.135 0.000 1.298 356 D CA 0.645 54.764 54.000 0.198 0.000 0.756 356 D CB 0.663 41.592 40.800 0.214 0.000 1.216 356 D HN 0.584 nan 8.370 nan 0.000 0.496 357 G N 0.580 109.445 108.800 0.108 0.000 2.565 357 G HA2 -0.337 3.624 3.960 0.001 0.000 0.295 357 G HA3 -0.337 3.624 3.960 0.001 0.000 0.295 357 G C 1.247 176.183 174.900 0.061 0.000 1.165 357 G CA 0.229 45.373 45.100 0.073 0.000 0.977 357 G HN 0.689 nan 8.290 nan 0.000 0.546 358 G N 0.308 109.139 108.800 0.052 0.000 2.534 358 G HA2 0.072 4.033 3.960 0.001 0.000 0.217 358 G HA3 0.072 4.033 3.960 0.001 0.000 0.217 358 G C 1.118 176.051 174.900 0.054 0.000 1.128 358 G CA 1.360 46.481 45.100 0.036 0.000 0.784 358 G HN 0.908 nan 8.290 nan 0.000 0.542 359 N N 0.754 119.511 118.700 0.095 0.000 2.484 359 N HA 0.112 4.853 4.740 0.001 0.000 0.245 359 N C -0.325 175.333 175.510 0.246 0.000 1.184 359 N CA -0.038 53.108 53.050 0.159 0.000 0.884 359 N CB -0.178 38.385 38.487 0.125 0.000 1.182 359 N HN -0.094 nan 8.380 nan 0.000 0.493 360 T N 0.386 115.036 114.554 0.161 0.000 2.799 360 T HA 0.345 4.695 4.350 0.001 0.000 0.286 360 T C -0.937 173.855 174.700 0.153 0.000 0.973 360 T CA -0.109 62.106 62.100 0.191 0.000 1.035 360 T CB 0.516 69.440 68.868 0.094 0.000 0.932 360 T HN 0.174 nan 8.240 nan 0.000 0.469 361 W N 2.802 124.187 121.300 0.141 0.000 2.883 361 W HA 0.641 5.301 4.660 0.001 0.000 0.335 361 W C -1.031 175.491 176.519 0.004 0.000 1.083 361 W CA -0.830 56.595 57.345 0.134 0.000 1.233 361 W CB 1.138 30.804 29.460 0.343 0.000 1.412 361 W HN 0.355 nan 8.180 nan 0.000 0.490 362 L N 2.664 123.941 121.223 0.090 0.000 2.334 362 L HA 0.908 5.249 4.340 0.001 0.000 0.273 362 L C 0.648 177.328 176.870 -0.316 0.000 1.013 362 L CA -1.080 53.664 54.840 -0.160 0.000 0.816 362 L CB 1.460 43.431 42.059 -0.146 0.000 1.278 362 L HN 0.569 nan 8.230 nan 0.000 0.431 363 G N 1.593 110.011 108.800 -0.636 0.000 2.388 363 G HA2 0.799 4.759 3.960 0.001 0.000 0.330 363 G HA3 0.799 4.759 3.960 0.001 0.000 0.330 363 G C -1.007 173.555 174.900 -0.563 0.000 1.142 363 G CA -0.492 44.227 45.100 -0.636 0.000 0.908 363 G HN 0.770 nan 8.290 nan 0.000 0.473 364 R N -0.590 119.393 120.500 -0.863 0.000 2.716 364 R HA 0.603 4.944 4.340 0.001 0.000 0.271 364 R C -0.330 175.466 176.300 -0.841 0.000 1.028 364 R CA -0.837 54.860 56.100 -0.671 0.000 0.883 364 R CB 0.417 30.511 30.300 -0.342 0.000 1.250 364 R HN 0.633 nan 8.270 nan 0.000 0.465 365 T N -0.682 113.677 114.554 -0.326 0.000 2.932 365 T HA 0.195 4.546 4.350 0.001 0.000 0.312 365 T C 1.455 176.077 174.700 -0.131 0.000 1.071 365 T CA -0.492 61.543 62.100 -0.107 0.000 1.128 365 T CB 0.444 69.354 68.868 0.070 0.000 0.984 365 T HN 0.557 nan 8.240 nan 0.000 0.549 366 I N 1.077 121.606 120.570 -0.068 0.000 2.277 366 I HA -0.037 4.134 4.170 0.001 0.000 0.243 366 I C 2.022 178.120 176.117 -0.032 0.000 1.094 366 I CA 0.563 61.828 61.300 -0.058 0.000 1.393 366 I CB -0.394 37.588 38.000 -0.030 0.000 1.078 366 I HN 0.735 nan 8.210 nan 0.000 0.417 367 S N 0.594 116.292 115.700 -0.003 0.000 2.572 367 S HA 0.072 4.543 4.470 0.001 0.000 0.279 367 S C 1.065 175.672 174.600 0.012 0.000 1.341 367 S CA -0.339 57.867 58.200 0.010 0.000 1.043 367 S CB 1.461 64.683 63.200 0.037 0.000 0.887 367 S HN 0.203 nan 8.310 nan 0.000 0.516 368 V N 1.982 121.901 119.914 0.009 0.000 3.506 368 V HA 0.405 4.526 4.120 0.001 0.000 0.263 368 V C 1.674 177.785 176.094 0.028 0.000 1.203 368 V CA 1.006 63.311 62.300 0.008 0.000 1.133 368 V CB -0.800 31.021 31.823 -0.003 0.000 0.802 368 V HN 0.853 nan 8.190 nan 0.000 0.459 369 A N 0.954 123.799 122.820 0.042 0.000 2.035 369 A HA 0.561 4.882 4.320 0.001 0.000 0.208 369 A C 1.347 178.979 177.584 0.081 0.000 1.206 369 A CA 0.834 52.903 52.037 0.054 0.000 0.773 369 A CB 0.033 19.063 19.000 0.049 0.000 0.878 369 A HN 0.900 nan 8.150 nan 0.000 0.469 370 S N -1.525 114.241 115.700 0.110 0.000 2.671 370 S HA 0.574 5.044 4.470 0.001 0.000 0.277 370 S C -0.715 174.009 174.600 0.206 0.000 1.165 370 S CA -0.790 57.510 58.200 0.166 0.000 0.822 370 S CB 0.895 64.237 63.200 0.237 0.000 1.150 370 S HN 0.198 nan 8.310 nan 0.000 0.479 371 R N 1.735 122.394 120.500 0.265 0.000 4.164 371 R HA 0.358 4.698 4.340 0.001 0.000 0.195 371 R C -0.212 176.329 176.300 0.401 0.000 1.712 371 R CA -0.019 56.253 56.100 0.285 0.000 1.457 371 R CB -0.172 30.274 30.300 0.242 0.000 1.387 371 R HN 0.713 nan 8.270 nan 0.000 0.785 372 S N -0.746 115.121 115.700 0.278 0.000 2.548 372 S HA 0.795 5.266 4.470 0.001 0.000 0.286 372 S C 0.235 174.893 174.600 0.097 0.000 1.098 372 S CA -0.329 57.970 58.200 0.165 0.000 0.930 372 S CB 2.263 65.433 63.200 -0.050 0.000 1.070 372 S HN 0.577 nan 8.310 nan 0.000 0.480 373 G N 0.653 109.500 108.800 0.078 0.000 2.915 373 G HA2 0.019 3.979 3.960 0.001 0.000 0.337 373 G HA3 0.019 3.979 3.960 0.001 0.000 0.337 373 G C -1.160 173.869 174.900 0.215 0.000 1.477 373 G CA -0.079 45.083 45.100 0.104 0.000 0.916 373 G HN 1.673 nan 8.290 nan 0.000 0.550 374 Y N 0.402 120.749 120.300 0.079 0.000 2.474 374 Y HA 0.532 5.082 4.550 0.001 0.000 0.326 374 Y C -0.356 175.592 175.900 0.080 0.000 1.160 374 Y CA -0.134 58.017 58.100 0.085 0.000 1.056 374 Y CB 1.586 40.126 38.460 0.133 0.000 1.330 374 Y HN 1.058 nan 8.280 nan 0.000 0.447 375 E N 5.023 125.049 120.200 -0.291 0.000 2.383 375 E HA 0.582 4.933 4.350 0.001 0.000 0.275 375 E C -1.684 174.811 176.600 -0.175 0.000 0.918 375 E CA -1.274 55.075 56.400 -0.084 0.000 0.764 375 E CB 2.317 31.984 29.700 -0.055 0.000 1.252 375 E HN 0.352 nan 8.360 nan 0.000 0.449 376 M N 2.487 122.099 119.600 0.019 0.000 2.336 376 M HA 0.460 4.941 4.480 0.001 0.000 0.342 376 M C -0.877 175.596 176.300 0.288 0.000 1.128 376 M CA -0.774 54.571 55.300 0.073 0.000 1.016 376 M CB 0.911 33.511 32.600 0.000 0.000 1.665 376 M HN 0.606 nan 8.290 nan 0.000 0.445 377 L N 2.440 123.778 121.223 0.192 0.000 2.381 377 L HA 0.477 4.818 4.340 0.001 0.000 0.274 377 L C 0.129 176.822 176.870 -0.294 0.000 0.988 377 L CA -0.706 54.121 54.840 -0.022 0.000 0.824 377 L CB 2.174 44.179 42.059 -0.090 0.000 1.263 377 L HN 0.634 nan 8.230 nan 0.000 0.410 378 K N 2.933 122.788 120.400 -0.908 0.000 2.349 378 K HA 0.371 4.691 4.320 0.001 0.000 0.289 378 K C -1.072 175.208 176.600 -0.533 0.000 1.064 378 K CA -0.195 55.335 56.287 -1.262 0.000 0.947 378 K CB 0.679 32.284 32.500 -1.491 0.000 1.007 378 K HN 0.375 nan 8.250 nan 0.000 0.478 379 V N 7.777 127.478 119.914 -0.355 0.000 2.380 379 V HA 0.208 4.329 4.120 0.001 0.000 0.272 379 V C -2.350 173.670 176.094 -0.123 0.000 1.011 379 V CA -2.021 60.167 62.300 -0.186 0.000 0.826 379 V CB 1.114 32.859 31.823 -0.129 0.000 1.040 379 V HN 0.797 nan 8.190 nan 0.000 0.441 380 P HA 0.058 nan 4.420 nan 0.000 0.261 380 P C 0.464 177.750 177.300 -0.024 0.000 1.183 380 P CA 0.711 63.778 63.100 -0.055 0.000 0.761 380 P CB -0.008 31.663 31.700 -0.047 0.000 0.785 381 N N 1.370 120.072 118.700 0.004 0.000 2.735 381 N HA -0.274 4.467 4.740 0.001 0.000 0.248 381 N C 0.992 176.510 175.510 0.013 0.000 1.083 381 N CA 0.469 53.530 53.050 0.018 0.000 0.703 381 N CB -1.285 37.211 38.487 0.014 0.000 1.005 381 N HN 0.475 nan 8.380 nan 0.000 0.550 382 A N 0.035 122.859 122.820 0.006 0.000 1.948 382 A HA -0.178 4.143 4.320 0.001 0.000 0.220 382 A C 2.121 179.716 177.584 0.018 0.000 1.177 382 A CA 1.748 53.784 52.037 -0.002 0.000 0.636 382 A CB -0.289 18.703 19.000 -0.014 0.000 0.815 382 A HN 0.400 nan 8.150 nan 0.000 0.449 383 L N 0.275 121.520 121.223 0.037 0.000 2.042 383 L HA -0.131 4.210 4.340 0.001 0.000 0.210 383 L C 2.412 179.309 176.870 0.046 0.000 1.076 383 L CA 3.022 57.891 54.840 0.048 0.000 0.749 383 L CB -0.644 41.450 42.059 0.060 0.000 0.893 383 L HN 0.563 nan 8.230 nan 0.000 0.432 384 T N -5.161 109.416 114.554 0.038 0.000 2.985 384 T HA 0.147 4.498 4.350 0.001 0.000 0.254 384 T C 0.404 175.119 174.700 0.025 0.000 1.021 384 T CA -0.024 62.097 62.100 0.034 0.000 0.957 384 T CB -0.130 68.757 68.868 0.033 0.000 1.047 384 T HN 0.242 nan 8.240 nan 0.000 0.511 385 D N 2.815 123.226 120.400 0.017 0.000 2.441 385 D HA 0.217 4.858 4.640 0.001 0.000 0.231 385 D C 0.182 176.483 176.300 0.002 0.000 1.073 385 D CA -0.612 53.393 54.000 0.008 0.000 0.850 385 D CB 1.230 42.031 40.800 0.000 0.000 1.062 385 D HN 0.221 nan 8.370 nan 0.000 0.524 386 D N 2.666 123.070 120.400 0.006 0.000 2.352 386 D HA -0.055 4.586 4.640 0.001 0.000 0.232 386 D C 0.768 177.064 176.300 -0.008 0.000 1.055 386 D CA 0.308 54.310 54.000 0.005 0.000 0.891 386 D CB 0.091 40.901 40.800 0.018 0.000 0.897 386 D HN 0.339 nan 8.370 nan 0.000 0.529 387 R N -0.346 120.145 120.500 -0.014 0.000 2.531 387 R HA 0.128 4.469 4.340 0.001 0.000 0.316 387 R C 0.126 176.406 176.300 -0.033 0.000 0.955 387 R CA 0.007 56.093 56.100 -0.023 0.000 1.120 387 R CB 0.716 31.007 30.300 -0.016 0.000 1.361 387 R HN 0.126 nan 8.270 nan 0.000 0.534 388 S N 1.533 117.213 115.700 -0.034 0.000 2.563 388 S HA 0.100 4.571 4.470 0.001 0.000 0.294 388 S C 0.096 174.660 174.600 -0.060 0.000 1.279 388 S CA -0.015 58.158 58.200 -0.044 0.000 1.069 388 S CB 0.945 64.120 63.200 -0.041 0.000 0.828 388 S HN -0.024 nan 8.310 nan 0.000 0.497 389 K N 1.999 122.359 120.400 -0.065 0.000 2.395 389 K HA 0.569 4.890 4.320 0.001 0.000 0.245 389 K C -3.083 173.462 176.600 -0.092 0.000 1.017 389 K CA -2.413 53.829 56.287 -0.075 0.000 0.852 389 K CB 1.022 33.485 32.500 -0.062 0.000 1.311 389 K HN 0.299 nan 8.250 nan 0.000 0.452 390 P HA 0.065 nan 4.420 nan 0.000 0.271 390 P C 0.443 177.673 177.300 -0.116 0.000 1.216 390 P CA 0.148 63.169 63.100 -0.131 0.000 0.771 390 P CB 0.467 32.100 31.700 -0.112 0.000 0.864 391 T N -0.861 113.602 114.554 -0.153 0.000 3.022 391 T HA 0.156 4.507 4.350 0.001 0.000 0.250 391 T C 0.420 175.064 174.700 -0.094 0.000 1.060 391 T CA 0.209 62.243 62.100 -0.109 0.000 1.013 391 T CB 0.190 68.998 68.868 -0.100 0.000 0.982 391 T HN 0.461 nan 8.240 nan 0.000 0.508 392 Q N -1.030 118.675 119.800 -0.159 0.000 2.630 392 Q HA 0.575 4.915 4.340 0.001 0.000 0.295 392 Q C -1.718 174.230 176.000 -0.087 0.000 0.944 392 Q CA -0.869 54.895 55.803 -0.066 0.000 0.766 392 Q CB 1.770 30.508 28.738 0.001 0.000 1.471 392 Q HN 0.429 nan 8.270 nan 0.000 0.416 393 G N 0.550 109.430 108.800 0.134 0.000 2.682 393 G HA2 0.542 4.503 3.960 0.001 0.000 0.290 393 G HA3 0.542 4.503 3.960 0.001 0.000 0.290 393 G C -2.091 173.070 174.900 0.434 0.000 1.425 393 G CA -0.365 44.892 45.100 0.261 0.000 0.807 393 G HN 0.418 nan 8.290 nan 0.000 0.482 394 Q N -0.246 119.816 119.800 0.437 0.000 2.281 394 Q HA 0.471 4.812 4.340 0.001 0.000 0.263 394 Q C -1.104 175.073 176.000 0.295 0.000 0.989 394 Q CA -0.516 55.523 55.803 0.394 0.000 0.852 394 Q CB 1.858 30.908 28.738 0.519 0.000 1.337 394 Q HN 0.532 nan 8.270 nan 0.000 0.418 395 T N 5.018 119.722 114.554 0.251 0.000 2.851 395 T HA 0.230 4.580 4.350 0.001 0.000 0.298 395 T C 0.977 175.857 174.700 0.300 0.000 0.977 395 T CA -0.238 61.997 62.100 0.224 0.000 1.126 395 T CB 0.442 69.406 68.868 0.161 0.000 0.916 395 T HN 0.486 nan 8.240 nan 0.000 0.529 396 I N 2.104 122.869 120.570 0.325 0.000 3.194 396 I HA 0.196 4.367 4.170 0.001 0.000 0.271 396 I C 0.491 176.831 176.117 0.372 0.000 1.150 396 I CA 0.630 62.185 61.300 0.426 0.000 1.440 396 I CB -0.138 38.159 38.000 0.496 0.000 1.276 396 I HN 0.294 nan 8.210 nan 0.000 0.457 397 V N 2.967 123.056 119.914 0.293 0.000 2.638 397 V HA 0.390 4.511 4.120 0.001 0.000 0.306 397 V C 0.006 176.172 176.094 0.121 0.000 1.052 397 V CA -0.737 61.685 62.300 0.202 0.000 0.885 397 V CB 2.692 34.654 31.823 0.230 0.000 0.999 397 V HN 0.053 nan 8.190 nan 0.000 0.424 398 L N 2.661 123.912 121.223 0.046 0.000 2.467 398 L HA 0.219 4.560 4.340 0.001 0.000 0.270 398 L C 1.574 178.427 176.870 -0.028 0.000 1.205 398 L CA -0.067 54.775 54.840 0.003 0.000 0.828 398 L CB 0.144 42.182 42.059 -0.034 0.000 1.101 398 L HN 0.717 nan 8.230 nan 0.000 0.479 399 N N 0.042 118.717 118.700 -0.042 0.000 2.573 399 N HA -0.122 4.619 4.740 0.001 0.000 0.187 399 N C 1.326 176.735 175.510 -0.169 0.000 1.107 399 N CA 1.061 54.064 53.050 -0.079 0.000 0.918 399 N CB 0.112 38.567 38.487 -0.055 0.000 0.966 399 N HN 0.775 nan 8.380 nan 0.000 0.448 400 T N -3.870 110.579 114.554 -0.175 0.000 3.129 400 T HA 0.140 4.491 4.350 0.001 0.000 0.251 400 T C -0.016 174.456 174.700 -0.380 0.000 1.117 400 T CA -0.064 61.882 62.100 -0.257 0.000 1.034 400 T CB 0.175 68.942 68.868 -0.167 0.000 0.968 400 T HN -0.067 nan 8.240 nan 0.000 0.526 401 D N 0.309 120.515 120.400 -0.324 0.000 2.457 401 D HA 0.291 4.932 4.640 0.001 0.000 0.240 401 D C -0.847 175.292 176.300 -0.268 0.000 1.041 401 D CA -0.688 53.123 54.000 -0.315 0.000 0.861 401 D CB 1.407 42.146 40.800 -0.101 0.000 1.394 401 D HN 0.358 nan 8.370 nan 0.000 0.473 402 W N 1.499 122.829 121.300 0.051 0.000 2.210 402 W HA 0.173 4.833 4.660 0.001 0.000 0.330 402 W C 1.449 178.024 176.519 0.092 0.000 1.334 402 W CA -0.280 57.101 57.345 0.061 0.000 1.227 402 W CB 0.616 30.099 29.460 0.039 0.000 1.178 402 W HN 0.283 nan 8.180 nan 0.000 0.560 403 S N 2.083 118.018 115.700 0.392 0.000 3.831 403 S HA 0.981 5.452 4.470 0.001 0.000 0.222 403 S C 0.295 175.060 174.600 0.275 0.000 1.036 403 S CA -0.109 58.272 58.200 0.302 0.000 1.519 403 S CB 1.222 64.622 63.200 0.333 0.000 1.039 403 S HN 0.991 nan 8.310 nan 0.000 0.690 404 G N -0.870 108.096 108.800 0.277 0.000 2.398 404 G HA2 0.312 4.273 3.960 0.001 0.000 0.251 404 G HA3 0.312 4.273 3.960 0.001 0.000 0.251 404 G C -1.661 173.464 174.900 0.374 0.000 1.277 404 G CA -0.792 44.471 45.100 0.271 0.000 0.927 404 G HN 0.560 nan 8.290 nan 0.000 0.477 405 Y N 1.358 121.753 120.300 0.158 0.000 2.757 405 Y HA 0.425 4.976 4.550 0.001 0.000 0.344 405 Y C 1.385 177.342 175.900 0.096 0.000 1.263 405 Y CA -0.011 58.190 58.100 0.168 0.000 1.493 405 Y CB 0.600 39.193 38.460 0.222 0.000 1.342 405 Y HN 0.906 nan 8.280 nan 0.000 0.627 406 S N -0.032 115.736 115.700 0.113 0.000 2.556 406 S HA 0.946 5.417 4.470 0.001 0.000 0.271 406 S C -0.485 173.896 174.600 -0.365 0.000 1.135 406 S CA -0.352 57.685 58.200 -0.272 0.000 0.858 406 S CB 2.275 65.404 63.200 -0.118 0.000 1.114 406 S HN 1.072 nan 8.310 nan 0.000 0.468 407 G N 0.461 108.645 108.800 -1.026 0.000 2.646 407 G HA2 0.631 4.592 3.960 0.001 0.000 0.291 407 G HA3 0.631 4.592 3.960 0.001 0.000 0.291 407 G C -1.080 173.463 174.900 -0.595 0.000 1.445 407 G CA -0.369 44.405 45.100 -0.544 0.000 0.814 407 G HN 1.405 nan 8.290 nan 0.000 0.495 408 S N -0.815 114.790 115.700 -0.159 0.000 2.549 408 S HA 0.913 5.384 4.470 0.001 0.000 0.297 408 S C -0.649 174.135 174.600 0.307 0.000 1.115 408 S CA -0.696 57.456 58.200 -0.079 0.000 1.059 408 S CB 1.490 64.608 63.200 -0.136 0.000 1.046 408 S HN 1.748 nan 8.310 nan 0.000 0.506 409 F N -1.390 118.636 119.950 0.126 0.000 2.713 409 F HA 0.828 5.356 4.527 0.001 0.000 0.311 409 F C -1.338 174.484 175.800 0.036 0.000 1.141 409 F CA -1.397 56.685 58.000 0.138 0.000 0.939 409 F CB 1.261 40.343 39.000 0.137 0.000 1.325 409 F HN 0.585 nan 8.300 nan 0.000 0.453 410 M N 1.269 120.806 119.600 -0.106 0.000 2.569 410 M HA 0.264 4.745 4.480 0.001 0.000 0.279 410 M C -1.979 174.072 176.300 -0.416 0.000 1.253 410 M CA -0.662 54.338 55.300 -0.500 0.000 0.867 410 M CB 2.341 34.460 32.600 -0.802 0.000 1.727 410 M HN 0.739 nan 8.290 nan 0.000 0.467 411 D N 0.843 121.064 120.400 -0.299 0.000 2.411 411 D HA 0.202 4.843 4.640 0.001 0.000 0.225 411 D C -0.179 175.981 176.300 -0.234 0.000 1.156 411 D CA 0.132 54.111 54.000 -0.035 0.000 0.874 411 D CB 0.323 41.199 40.800 0.127 0.000 1.034 411 D HN 0.379 nan 8.370 nan 0.000 0.502 412 Y N 1.701 121.865 120.300 -0.227 0.000 2.578 412 Y HA 0.068 4.619 4.550 0.001 0.000 0.297 412 Y C 1.070 176.565 175.900 -0.675 0.000 1.176 412 Y CA 0.123 57.769 58.100 -0.757 0.000 1.315 412 Y CB 0.187 37.856 38.460 -1.318 0.000 1.031 412 Y HN 0.542 nan 8.280 nan 0.000 0.524 413 W N -0.376 121.043 121.300 0.198 0.000 2.818 413 W HA 0.586 5.246 4.660 0.001 0.000 0.403 413 W C 0.431 177.025 176.519 0.125 0.000 0.991 413 W CA -0.664 56.781 57.345 0.167 0.000 1.925 413 W CB -0.247 29.283 29.460 0.116 0.000 1.166 413 W HN -0.149 nan 8.180 nan 0.000 0.605 414 A N 1.127 124.091 122.820 0.240 0.000 2.296 414 A HA 0.320 4.641 4.320 0.001 0.000 0.264 414 A C 0.759 178.421 177.584 0.130 0.000 1.097 414 A CA 0.026 52.165 52.037 0.170 0.000 0.811 414 A CB 0.743 19.816 19.000 0.123 0.000 1.072 414 A HN -0.000 nan 8.150 nan 0.000 0.495 415 E N -0.459 119.797 120.200 0.094 0.000 2.376 415 E HA 0.492 4.843 4.350 0.001 0.000 0.254 415 E C 0.777 177.396 176.600 0.033 0.000 1.213 415 E CA 1.002 57.439 56.400 0.062 0.000 0.945 415 E CB 0.335 30.064 29.700 0.049 0.000 1.057 415 E HN 1.570 nan 8.360 nan 0.000 0.479 416 G N 0.572 109.379 108.800 0.012 0.000 2.610 416 G HA2 -0.215 3.746 3.960 0.001 0.000 0.304 416 G HA3 -0.215 3.746 3.960 0.001 0.000 0.304 416 G C 0.005 174.879 174.900 -0.043 0.000 1.309 416 G CA 0.019 45.110 45.100 -0.015 0.000 0.906 416 G HN 0.466 nan 8.290 nan 0.000 0.521 417 E N -0.901 119.260 120.200 -0.065 0.000 2.489 417 E HA 0.323 4.674 4.350 0.001 0.000 0.204 417 E C 0.881 177.388 176.600 -0.155 0.000 1.006 417 E CA 0.626 56.972 56.400 -0.092 0.000 0.936 417 E CB 0.420 30.082 29.700 -0.063 0.000 1.002 417 E HN 0.928 nan 8.360 nan 0.000 0.488 418 c N -1.175 117.328 118.600 -0.162 0.000 3.080 418 c HA 0.596 5.167 4.570 0.001 0.000 0.307 418 c C -0.770 173.210 174.090 -0.183 0.000 1.311 418 c CA -1.476 54.726 56.329 -0.212 0.000 1.533 418 c CB 0.161 42.599 42.510 -0.119 0.000 1.970 418 c HN 0.004 nan 8.230 nan 0.000 0.467 419 Y N 0.753 121.019 120.300 -0.056 0.000 2.316 419 Y HA 0.526 5.076 4.550 0.001 0.000 0.331 419 Y C 0.992 176.787 175.900 -0.175 0.000 1.083 419 Y CA -0.267 57.764 58.100 -0.114 0.000 1.206 419 Y CB 0.496 38.906 38.460 -0.084 0.000 1.195 419 Y HN 0.728 nan 8.280 nan 0.000 0.497 420 R N 2.700 123.167 120.500 -0.055 0.000 2.234 420 R HA 0.633 4.973 4.340 0.001 0.000 0.324 420 R C -0.457 175.639 176.300 -0.341 0.000 1.054 420 R CA -0.576 55.402 56.100 -0.204 0.000 0.912 420 R CB 0.371 30.572 30.300 -0.166 0.000 1.030 420 R HN 0.856 nan 8.270 nan 0.000 0.455 421 A N 4.156 126.685 122.820 -0.485 0.000 2.477 421 A HA 0.302 4.623 4.320 0.001 0.000 0.246 421 A C -0.431 176.861 177.584 -0.486 0.000 1.078 421 A CA -0.252 51.337 52.037 -0.745 0.000 0.770 421 A CB 0.134 18.295 19.000 -1.397 0.000 1.011 421 A HN 0.877 nan 8.150 nan 0.000 0.494 422 c N 1.034 119.333 118.600 -0.502 0.000 2.994 422 c HA 0.911 5.482 4.570 0.001 0.000 0.304 422 c C -0.553 173.224 174.090 -0.521 0.000 1.273 422 c CA -0.595 55.319 56.329 -0.692 0.000 1.537 422 c CB 1.034 42.582 42.510 -1.603 0.000 2.001 422 c HN 0.961 nan 8.230 nan 0.000 0.471 423 F N -0.306 119.291 119.950 -0.588 0.000 2.715 423 F HA 0.862 5.390 4.527 0.001 0.000 0.318 423 F C -1.141 174.637 175.800 -0.038 0.000 1.141 423 F CA -1.318 56.358 58.000 -0.539 0.000 0.950 423 F CB 0.837 39.087 39.000 -1.250 0.000 1.374 423 F HN 0.705 nan 8.300 nan 0.000 0.477 424 Y N -0.732 119.572 120.300 0.007 0.000 2.570 424 Y HA 0.887 5.438 4.550 0.001 0.000 0.345 424 Y C -1.916 173.960 175.900 -0.040 0.000 1.014 424 Y CA -2.002 56.042 58.100 -0.094 0.000 1.063 424 Y CB 1.590 39.993 38.460 -0.095 0.000 1.272 424 Y HN 0.571 nan 8.280 nan 0.000 0.477 425 V N 1.698 121.596 119.914 -0.026 0.000 2.531 425 V HA 0.280 4.401 4.120 0.001 0.000 0.301 425 V C -0.528 175.650 176.094 0.140 0.000 1.034 425 V CA -1.038 61.217 62.300 -0.074 0.000 0.865 425 V CB 1.510 33.195 31.823 -0.230 0.000 0.995 425 V HN 0.890 nan 8.190 nan 0.000 0.424 426 E N 4.564 124.900 120.200 0.226 0.000 2.217 426 E HA 0.290 4.641 4.350 0.001 0.000 0.279 426 E C -1.037 175.654 176.600 0.152 0.000 1.068 426 E CA -0.370 56.145 56.400 0.193 0.000 0.882 426 E CB 0.628 30.466 29.700 0.230 0.000 1.039 426 E HN 0.619 nan 8.360 nan 0.000 0.418 427 L N 7.347 128.649 121.223 0.132 0.000 2.314 427 L HA 0.358 4.699 4.340 0.001 0.000 0.275 427 L C -0.059 176.900 176.870 0.149 0.000 1.068 427 L CA -0.504 54.431 54.840 0.160 0.000 0.894 427 L CB 0.253 42.405 42.059 0.154 0.000 1.275 427 L HN 0.508 nan 8.230 nan 0.000 0.432 428 I N 3.708 124.364 120.570 0.143 0.000 2.496 428 I HA 0.242 4.413 4.170 0.001 0.000 0.285 428 I C 0.273 176.423 176.117 0.054 0.000 1.080 428 I CA -0.141 61.200 61.300 0.069 0.000 1.404 428 I CB 0.387 38.385 38.000 -0.004 0.000 1.403 428 I HN 0.494 nan 8.210 nan 0.000 0.539 429 R N 4.138 124.673 120.500 0.058 0.000 2.807 429 R HA 0.767 5.108 4.340 0.001 0.000 0.276 429 R C 0.174 176.433 176.300 -0.068 0.000 0.979 429 R CA -0.418 55.705 56.100 0.037 0.000 0.928 429 R CB 1.530 31.950 30.300 0.199 0.000 1.191 429 R HN 0.897 nan 8.270 nan 0.000 0.471 430 G N 1.685 110.257 108.800 -0.380 0.000 2.484 430 G HA2 -0.253 3.708 3.960 0.001 0.000 0.225 430 G HA3 -0.253 3.708 3.960 0.001 0.000 0.225 430 G C -0.782 173.829 174.900 -0.481 0.000 1.250 430 G CA -0.627 44.075 45.100 -0.663 0.000 0.926 430 G HN 0.508 nan 8.290 nan 0.000 0.581 431 R N 1.604 121.859 120.500 -0.407 0.000 2.594 431 R HA 0.351 4.692 4.340 0.001 0.000 0.272 431 R C -1.212 174.916 176.300 -0.287 0.000 1.074 431 R CA -0.653 55.246 56.100 -0.334 0.000 1.105 431 R CB 0.868 31.005 30.300 -0.273 0.000 1.008 431 R HN 0.425 nan 8.270 nan 0.000 0.472 432 P HA 0.014 nan 4.420 nan 0.000 0.251 432 P C 0.142 177.244 177.300 -0.331 0.000 1.223 432 P CA 0.618 63.554 63.100 -0.274 0.000 0.796 432 P CB 0.477 32.056 31.700 -0.202 0.000 1.068 433 K N 0.501 120.619 120.400 -0.470 0.000 2.296 433 K HA 0.045 4.366 4.320 0.001 0.000 0.200 433 K C 0.558 176.901 176.600 -0.429 0.000 1.048 433 K CA 0.721 56.665 56.287 -0.570 0.000 0.966 433 K CB 0.173 31.916 32.500 -1.262 0.000 0.754 433 K HN 0.370 nan 8.250 nan 0.000 0.466 434 E N 1.630 121.570 120.200 -0.433 0.000 2.873 434 E HA 0.012 4.363 4.350 0.001 0.000 0.232 434 E C -0.722 175.636 176.600 -0.403 0.000 1.123 434 E CA -0.148 56.051 56.400 -0.335 0.000 0.809 434 E CB 0.768 30.274 29.700 -0.323 0.000 1.366 434 E HN 0.106 nan 8.360 nan 0.000 0.400 435 D N 1.308 121.496 120.400 -0.353 0.000 2.325 435 D HA -0.022 4.619 4.640 0.001 0.000 0.225 435 D C 0.819 176.827 176.300 -0.486 0.000 1.096 435 D CA -0.042 53.705 54.000 -0.423 0.000 0.844 435 D CB 0.285 40.873 40.800 -0.354 0.000 0.925 435 D HN 0.110 nan 8.370 nan 0.000 0.513 436 K N -0.011 120.148 120.400 -0.402 0.000 2.296 436 K HA 0.043 4.364 4.320 0.001 0.000 0.200 436 K C 0.989 177.317 176.600 -0.453 0.000 1.048 436 K CA 0.504 56.570 56.287 -0.368 0.000 0.966 436 K CB 0.435 32.805 32.500 -0.217 0.000 0.754 436 K HN 0.242 nan 8.250 nan 0.000 0.466 437 V N -3.067 116.500 119.914 -0.578 0.000 2.973 437 V HA 0.249 4.370 4.120 0.001 0.000 0.314 437 V C -0.023 175.649 176.094 -0.704 0.000 1.066 437 V CA -0.873 61.026 62.300 -0.668 0.000 1.021 437 V CB 0.977 32.104 31.823 -1.160 0.000 1.076 437 V HN 0.202 nan 8.190 nan 0.000 0.462 438 W N 0.752 121.859 121.300 -0.322 0.000 3.278 438 W HA 0.378 5.038 4.660 0.001 0.000 0.308 438 W C 0.594 177.075 176.519 -0.063 0.000 1.253 438 W CA -0.602 56.658 57.345 -0.142 0.000 1.759 438 W CB 0.276 29.726 29.460 -0.016 0.000 1.093 438 W HN 0.785 nan 8.180 nan 0.000 0.648 439 W N -0.290 121.049 121.300 0.064 0.000 2.671 439 W HA 0.772 5.433 4.660 0.002 0.000 0.360 439 W C -0.779 175.683 176.519 -0.094 0.000 1.128 439 W CA -1.094 56.247 57.345 -0.006 0.000 1.184 439 W CB 0.315 29.759 29.460 -0.026 0.000 1.415 439 W HN -0.521 nan 8.180 nan 0.000 0.604 440 T N 1.641 116.388 114.554 0.320 0.000 2.841 440 T HA 0.418 4.768 4.350 0.001 0.000 0.285 440 T C -0.825 174.030 174.700 0.258 0.000 0.991 440 T CA -0.222 62.006 62.100 0.213 0.000 0.966 440 T CB 1.993 70.871 68.868 0.018 0.000 0.962 440 T HN 0.488 nan 8.240 nan 0.000 0.438 441 S N 2.094 117.963 115.700 0.282 0.000 2.840 441 S HA 0.788 5.259 4.470 0.001 0.000 0.307 441 S C -1.616 173.023 174.600 0.065 0.000 1.180 441 S CA -0.815 57.430 58.200 0.075 0.000 0.846 441 S CB 1.247 64.364 63.200 -0.138 0.000 1.233 441 S HN 0.906 nan 8.310 nan 0.000 0.548 442 N N -0.385 118.326 118.700 0.019 0.000 2.853 442 N HA 0.498 5.239 4.740 0.001 0.000 0.258 442 N C -1.320 174.215 175.510 0.042 0.000 1.444 442 N CA -0.490 52.589 53.050 0.047 0.000 0.837 442 N CB 1.398 39.909 38.487 0.041 0.000 1.489 442 N HN 0.649 nan 8.380 nan 0.000 0.529 443 S N -0.521 115.223 115.700 0.073 0.000 2.751 443 S HA 0.768 5.239 4.470 0.001 0.000 0.310 443 S C -0.355 174.277 174.600 0.053 0.000 1.128 443 S CA -0.818 57.428 58.200 0.077 0.000 0.931 443 S CB 1.089 64.350 63.200 0.103 0.000 1.177 443 S HN 0.544 nan 8.310 nan 0.000 0.530 444 I N 0.839 121.420 120.570 0.019 0.000 2.569 444 I HA 0.660 4.831 4.170 0.001 0.000 0.296 444 I C -1.004 175.089 176.117 -0.040 0.000 1.028 444 I CA -1.130 60.105 61.300 -0.107 0.000 1.082 444 I CB 1.957 39.637 38.000 -0.535 0.000 1.264 444 I HN 0.494 nan 8.210 nan 0.000 0.429 445 V N 4.392 124.282 119.914 -0.040 0.000 2.823 445 V HA 0.703 4.824 4.120 0.001 0.000 0.312 445 V C -0.872 175.149 176.094 -0.121 0.000 1.072 445 V CA -0.066 62.194 62.300 -0.067 0.000 0.937 445 V CB 2.340 34.139 31.823 -0.040 0.000 1.013 445 V HN 0.812 nan 8.190 nan 0.000 0.430 446 S N 6.404 122.014 115.700 -0.150 0.000 2.540 446 S HA 0.852 5.323 4.470 0.001 0.000 0.275 446 S C -1.132 173.300 174.600 -0.279 0.000 1.123 446 S CA -0.735 57.388 58.200 -0.130 0.000 0.907 446 S CB 1.454 64.825 63.200 0.285 0.000 1.081 446 S HN 0.711 nan 8.310 nan 0.000 0.476 447 M N 2.461 121.686 119.600 -0.626 0.000 2.593 447 M HA 0.551 5.032 4.480 0.001 0.000 0.290 447 M C -1.150 174.855 176.300 -0.492 0.000 1.244 447 M CA -0.502 54.469 55.300 -0.548 0.000 0.857 447 M CB 1.222 33.466 32.600 -0.593 0.000 1.738 447 M HN 0.612 nan 8.290 nan 0.000 0.461 448 c N 0.559 118.864 118.600 -0.492 0.000 2.779 448 c HA 0.724 5.294 4.570 0.001 0.000 0.314 448 c C 0.609 174.429 174.090 -0.449 0.000 1.231 448 c CA -0.704 55.338 56.329 -0.478 0.000 1.652 448 c CB 2.112 44.302 42.510 -0.534 0.000 2.198 448 c HN 0.990 nan 8.230 nan 0.000 0.483 449 S N 1.159 116.557 115.700 -0.503 0.000 2.580 449 S HA 0.496 4.966 4.470 0.001 0.000 0.274 449 S C -0.301 174.045 174.600 -0.423 0.000 1.329 449 S CA -0.185 57.501 58.200 -0.858 0.000 1.036 449 S CB 1.089 63.609 63.200 -1.134 0.000 0.919 449 S HN 0.853 nan 8.310 nan 0.000 0.515 450 S N 0.531 115.973 115.700 -0.431 0.000 2.532 450 S HA 0.521 4.992 4.470 0.001 0.000 0.301 450 S C 1.136 175.531 174.600 -0.343 0.000 1.083 450 S CA -0.192 57.875 58.200 -0.221 0.000 1.025 450 S CB 1.207 64.352 63.200 -0.091 0.000 1.056 450 S HN 0.966 nan 8.310 nan 0.000 0.494 451 T N 0.386 114.794 114.554 -0.243 0.000 3.088 451 T HA 0.190 4.540 4.350 0.001 0.000 0.259 451 T C 0.418 174.959 174.700 -0.266 0.000 1.122 451 T CA 0.174 62.125 62.100 -0.248 0.000 1.095 451 T CB -0.157 68.623 68.868 -0.147 0.000 0.930 451 T HN 0.534 nan 8.240 nan 0.000 0.508 452 E N 1.027 121.106 120.200 -0.202 0.000 2.342 452 E HA 0.331 4.682 4.350 0.001 0.000 0.257 452 E C -1.003 175.427 176.600 -0.282 0.000 1.150 452 E CA -0.650 55.677 56.400 -0.122 0.000 0.926 452 E CB 0.449 30.142 29.700 -0.011 0.000 1.074 452 E HN 0.369 nan 8.360 nan 0.000 0.449 453 F N 1.112 121.074 119.950 0.019 0.000 2.300 453 F HA 0.264 4.792 4.527 0.001 0.000 0.364 453 F C 0.178 176.012 175.800 0.057 0.000 1.090 453 F CA -0.354 57.674 58.000 0.046 0.000 1.200 453 F CB 0.124 39.158 39.000 0.056 0.000 1.493 453 F HN -0.022 nan 8.300 nan 0.000 0.518 454 L N 2.017 123.332 121.223 0.153 0.000 2.375 454 L HA 0.520 4.861 4.340 0.001 0.000 0.271 454 L C 1.145 178.123 176.870 0.180 0.000 1.107 454 L CA -0.890 54.039 54.840 0.149 0.000 0.806 454 L CB 0.780 42.918 42.059 0.133 0.000 1.146 454 L HN 0.603 nan 8.230 nan 0.000 0.447 455 G N 1.698 110.587 108.800 0.148 0.000 2.391 455 G HA2 0.123 4.084 3.960 0.001 0.000 0.234 455 G HA3 0.123 4.084 3.960 0.001 0.000 0.234 455 G C -0.289 174.726 174.900 0.192 0.000 1.284 455 G CA -0.367 44.816 45.100 0.138 0.000 0.873 455 G HN 0.731 nan 8.290 nan 0.000 0.549 456 Q N 0.762 120.688 119.800 0.209 0.000 2.245 456 Q HA 0.491 4.832 4.340 0.001 0.000 0.256 456 Q C -0.923 175.257 176.000 0.299 0.000 0.942 456 Q CA -1.038 54.939 55.803 0.289 0.000 0.896 456 Q CB 1.978 30.889 28.738 0.287 0.000 1.272 456 Q HN 0.550 nan 8.270 nan 0.000 0.442 457 W N 2.222 123.608 121.300 0.144 0.000 3.139 457 W HA 0.423 5.084 4.660 0.002 0.000 0.399 457 W C -0.854 175.600 176.519 -0.109 0.000 1.484 457 W CA -1.169 56.124 57.345 -0.087 0.000 1.287 457 W CB 1.397 30.623 29.460 -0.390 0.000 1.948 457 W HN 0.986 nan 8.180 nan 0.000 0.668 458 N N -0.831 117.693 118.700 -0.293 0.000 2.321 458 N HA 0.504 5.244 4.740 0.001 0.000 0.290 458 N C -2.001 173.036 175.510 -0.788 0.000 1.212 458 N CA -0.662 52.224 53.050 -0.273 0.000 0.767 458 N CB 1.575 39.993 38.487 -0.113 0.000 1.494 458 N HN 0.264 nan 8.380 nan 0.000 0.479 459 W N 0.675 121.902 121.300 -0.122 0.000 2.291 459 W HA 0.414 5.074 4.660 0.001 0.000 0.288 459 W C -2.459 174.013 176.519 -0.077 0.000 0.976 459 W CA -1.342 55.920 57.345 -0.138 0.000 1.744 459 W CB 1.145 30.589 29.460 -0.026 0.000 1.815 459 W HN 0.414 nan 8.180 nan 0.000 0.396 460 P HA 0.019 nan 4.420 nan 0.000 0.274 460 P C 0.758 178.119 177.300 0.101 0.000 1.256 460 P CA 0.063 63.191 63.100 0.047 0.000 0.795 460 P CB 1.405 33.085 31.700 -0.034 0.000 1.038 461 D N 0.426 120.897 120.400 0.118 0.000 2.104 461 D HA -0.132 4.508 4.640 0.001 0.000 0.194 461 D C 1.396 177.768 176.300 0.120 0.000 0.994 461 D CA 2.680 56.761 54.000 0.135 0.000 0.830 461 D CB -0.614 40.281 40.800 0.158 0.000 0.959 461 D HN 0.645 nan 8.370 nan 0.000 0.452 462 G N -1.027 107.830 108.800 0.096 0.000 2.194 462 G HA2 -0.126 3.834 3.960 0.001 0.000 0.236 462 G HA3 -0.126 3.834 3.960 0.001 0.000 0.236 462 G C 0.392 175.358 174.900 0.110 0.000 0.987 462 G CA 0.445 45.592 45.100 0.078 0.000 0.635 462 G HN 0.773 nan 8.290 nan 0.000 0.520 463 A N 0.139 123.052 122.820 0.156 0.000 2.322 463 A HA 0.715 5.035 4.320 0.001 0.000 0.269 463 A C 0.326 178.006 177.584 0.159 0.000 1.094 463 A CA -0.015 52.154 52.037 0.221 0.000 0.807 463 A CB 0.549 19.750 19.000 0.336 0.000 1.047 463 A HN 0.313 nan 8.150 nan 0.000 0.487 464 K N 2.181 122.652 120.400 0.118 0.000 2.339 464 K HA 0.308 4.629 4.320 0.001 0.000 0.264 464 K C 0.306 176.971 176.600 0.109 0.000 0.986 464 K CA -0.727 55.511 56.287 -0.081 0.000 0.866 464 K CB 1.329 33.450 32.500 -0.632 0.000 1.103 464 K HN 0.569 nan 8.250 nan 0.000 0.441 465 I N 3.063 123.715 120.570 0.136 0.000 2.335 465 I HA -0.282 3.889 4.170 0.001 0.000 0.251 465 I C 2.112 178.363 176.117 0.223 0.000 1.129 465 I CA 1.781 63.206 61.300 0.208 0.000 1.402 465 I CB -0.610 37.407 38.000 0.029 0.000 1.069 465 I HN 0.726 nan 8.210 nan 0.000 0.424 466 E N 0.207 120.452 120.200 0.076 0.000 2.160 466 E HA -0.265 4.086 4.350 0.001 0.000 0.195 466 E C 2.000 178.739 176.600 0.233 0.000 0.991 466 E CA 1.347 57.803 56.400 0.093 0.000 0.810 466 E CB -0.616 29.092 29.700 0.013 0.000 0.742 466 E HN 0.367 nan 8.360 nan 0.000 0.466 467 Y N -0.167 120.211 120.300 0.129 0.000 2.403 467 Y HA -0.050 4.501 4.550 0.001 0.000 0.291 467 Y C 1.454 177.324 175.900 -0.050 0.000 1.143 467 Y CA 0.221 58.324 58.100 0.004 0.000 1.257 467 Y CB -0.479 37.933 38.460 -0.080 0.000 0.984 467 Y HN 0.082 nan 8.280 nan 0.000 0.550 468 F N -0.950 119.168 119.950 0.280 0.000 2.765 468 F HA 0.118 4.646 4.527 0.001 0.000 0.302 468 F C 0.989 176.909 175.800 0.200 0.000 1.111 468 F CA -0.041 58.120 58.000 0.269 0.000 1.359 468 F CB -0.105 39.142 39.000 0.413 0.000 1.097 468 F HN -0.195 nan 8.300 nan 0.000 0.577 469 L N 0.000 121.394 121.223 0.286 0.000 2.949 469 L HA 0.000 4.341 4.340 0.001 0.000 0.249 469 L CA 0.000 54.950 54.840 0.183 0.000 0.813 469 L CB 0.000 42.132 42.059 0.122 0.000 0.961 469 L HN 0.000 nan 8.230 nan 0.000 0.502