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 1z3g_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLQQPGAELV KPGASVKLSc KASGYTFTSY WMHWVKQRPG QGLEWIGMIH DATA SEQUENCE PHSGSTNYNE KFKSKATLTV DKSSSTAYMQ LSSLTSEDSA VYYcARGWDV DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.023 176.000 0.039 0.000 1.003 3 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 3 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 4 L N 3.334 124.600 121.223 0.072 0.000 2.363 4 L HA 0.218 4.558 4.340 -0.000 0.000 0.286 4 L C -0.744 176.163 176.870 0.062 0.000 1.106 4 L CA 0.238 55.123 54.840 0.076 0.000 0.859 4 L CB 0.216 42.343 42.059 0.113 0.000 1.223 4 L HN 0.186 nan 8.230 nan 0.000 0.446 5 Q N 5.001 124.823 119.800 0.037 0.000 2.333 5 Q HA 0.376 4.716 4.340 -0.000 0.000 0.265 5 Q C -1.194 174.838 176.000 0.053 0.000 0.989 5 Q CA -0.373 55.458 55.803 0.045 0.000 0.842 5 Q CB 2.283 31.037 28.738 0.027 0.000 1.262 5 Q HN 0.648 nan 8.270 nan 0.000 0.451 6 Q N 2.729 122.578 119.800 0.083 0.000 2.266 6 Q HA 0.511 4.851 4.340 -0.000 0.000 0.261 6 Q C -1.945 174.107 176.000 0.087 0.000 0.985 6 Q CA -1.826 54.040 55.803 0.106 0.000 0.873 6 Q CB 1.249 30.076 28.738 0.148 0.000 1.306 6 Q HN 0.370 nan 8.270 nan 0.000 0.447 7 P HA -0.027 nan 4.420 nan 0.000 0.274 7 P C -0.027 177.308 177.300 0.059 0.000 1.264 7 P CA -0.014 63.122 63.100 0.060 0.000 0.795 7 P CB 0.518 32.252 31.700 0.056 0.000 1.064 8 G N -1.265 107.557 108.800 0.037 0.000 2.608 8 G HA2 0.430 4.389 3.960 -0.000 0.000 0.210 8 G HA3 0.430 4.389 3.960 -0.000 0.000 0.210 8 G C 0.153 175.068 174.900 0.024 0.000 1.139 8 G CA 0.677 45.795 45.100 0.031 0.000 0.812 8 G HN 0.854 nan 8.290 nan 0.000 0.529 9 A N -0.119 122.711 122.820 0.016 0.000 2.566 9 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 9 A C -1.678 175.912 177.584 0.009 0.000 1.059 9 A CA -0.639 51.404 52.037 0.010 0.000 0.691 9 A CB 1.488 20.483 19.000 -0.009 0.000 1.282 9 A HN 0.021 nan 8.150 nan 0.000 0.401 10 E N 1.953 122.164 120.200 0.019 0.000 2.275 10 E HA 0.315 4.665 4.350 -0.000 0.000 0.270 10 E C -1.474 175.145 176.600 0.032 0.000 0.882 10 E CA -0.682 55.729 56.400 0.018 0.000 0.758 10 E CB 2.548 32.253 29.700 0.009 0.000 1.195 10 E HN 0.558 nan 8.360 nan 0.000 0.419 11 L N 2.683 123.935 121.223 0.048 0.000 2.334 11 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 11 L C -0.987 175.924 176.870 0.068 0.000 1.075 11 L CA -0.571 54.321 54.840 0.085 0.000 0.804 11 L CB 1.441 43.590 42.059 0.149 0.000 1.174 11 L HN 0.305 nan 8.230 nan 0.000 0.438 12 V N 4.777 124.736 119.914 0.075 0.000 2.612 12 V HA 0.298 4.418 4.120 -0.000 0.000 0.301 12 V C -0.120 176.005 176.094 0.051 0.000 1.059 12 V CA -1.123 61.204 62.300 0.044 0.000 0.886 12 V CB 1.906 33.742 31.823 0.020 0.000 1.007 12 V HN 0.710 nan 8.190 nan 0.000 0.426 13 K N 4.408 124.829 120.400 0.035 0.000 2.489 13 K HA 0.175 4.494 4.320 -0.000 0.000 0.278 13 K C -2.421 174.189 176.600 0.017 0.000 1.000 13 K CA -1.206 55.096 56.287 0.026 0.000 1.012 13 K CB 0.444 32.952 32.500 0.012 0.000 0.903 13 K HN 0.367 nan 8.250 nan 0.000 0.485 14 P HA -0.156 nan 4.420 nan 0.000 0.259 14 P C 0.657 177.955 177.300 -0.002 0.000 1.163 14 P CA 1.200 64.305 63.100 0.009 0.000 0.760 14 P CB 0.424 32.130 31.700 0.009 0.000 0.762 15 G N 1.819 110.614 108.800 -0.009 0.000 2.284 15 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.230 15 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.230 15 G C 0.609 175.495 174.900 -0.023 0.000 1.021 15 G CA 0.121 45.211 45.100 -0.017 0.000 0.619 15 G HN 0.826 nan 8.290 nan 0.000 0.510 16 A N -0.295 122.513 122.820 -0.020 0.000 2.256 16 A HA 0.838 5.158 4.320 -0.000 0.000 0.276 16 A C 0.802 178.362 177.584 -0.039 0.000 1.259 16 A CA 1.282 53.303 52.037 -0.027 0.000 0.813 16 A CB 0.637 19.625 19.000 -0.019 0.000 1.200 16 A HN 1.869 nan 8.150 nan 0.000 0.506 17 S N -2.868 112.803 115.700 -0.049 0.000 2.550 17 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 17 S C -1.463 173.089 174.600 -0.080 0.000 1.145 17 S CA -0.419 57.739 58.200 -0.070 0.000 0.852 17 S CB 1.380 64.535 63.200 -0.075 0.000 1.119 17 S HN 1.096 nan 8.310 nan 0.000 0.465 18 V N 2.823 122.672 119.914 -0.108 0.000 2.925 18 V HA 0.603 4.723 4.120 -0.000 0.000 0.311 18 V C -0.555 175.448 176.094 -0.152 0.000 1.104 18 V CA -0.924 61.306 62.300 -0.117 0.000 0.954 18 V CB 2.121 33.876 31.823 -0.115 0.000 1.022 18 V HN 0.876 nan 8.190 nan 0.000 0.427 19 K N 2.786 123.106 120.400 -0.133 0.000 2.206 19 K HA 0.773 5.093 4.320 -0.000 0.000 0.264 19 K C -1.419 175.135 176.600 -0.076 0.000 0.967 19 K CA -0.494 55.714 56.287 -0.132 0.000 0.844 19 K CB 1.182 33.579 32.500 -0.170 0.000 1.099 19 K HN 0.570 nan 8.250 nan 0.000 0.441 20 L N 2.191 123.366 121.223 -0.080 0.000 2.330 20 L HA 0.507 4.846 4.340 -0.000 0.000 0.271 20 L C -0.259 176.760 176.870 0.248 0.000 1.013 20 L CA -0.998 53.848 54.840 0.010 0.000 0.816 20 L CB 2.021 43.996 42.059 -0.140 0.000 1.287 20 L HN 0.659 nan 8.230 nan 0.000 0.435 21 S N -0.287 115.597 115.700 0.307 0.000 2.501 21 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 21 S C -0.841 173.916 174.600 0.262 0.000 1.096 21 S CA -0.746 57.638 58.200 0.306 0.000 1.063 21 S CB 1.788 65.147 63.200 0.265 0.000 1.042 21 S HN 0.611 nan 8.310 nan 0.000 0.494 22 c N 3.391 122.063 118.600 0.121 0.000 2.407 22 c HA 0.560 5.130 4.570 -0.000 0.000 0.328 22 c C -0.289 173.742 174.090 -0.098 0.000 1.137 22 c CA -0.641 55.692 56.329 0.006 0.000 1.390 22 c CB 0.300 42.736 42.510 -0.124 0.000 1.989 22 c HN 0.912 nan 8.230 nan 0.000 0.432 23 K N 2.951 123.297 120.400 -0.089 0.000 2.172 23 K HA 0.715 5.035 4.320 -0.000 0.000 0.276 23 K C -0.389 176.134 176.600 -0.129 0.000 1.013 23 K CA 0.016 56.210 56.287 -0.155 0.000 0.913 23 K CB 1.663 34.093 32.500 -0.116 0.000 1.055 23 K HN 0.780 nan 8.250 nan 0.000 0.461 24 A N 2.575 125.262 122.820 -0.222 0.000 2.291 24 A HA 0.400 4.720 4.320 -0.000 0.000 0.311 24 A C -0.404 177.005 177.584 -0.293 0.000 1.224 24 A CA -0.588 51.341 52.037 -0.180 0.000 0.821 24 A CB 0.641 19.597 19.000 -0.075 0.000 1.172 24 A HN 0.675 nan 8.150 nan 0.000 0.494 25 S N 1.768 117.356 115.700 -0.188 0.000 2.532 25 S HA 0.698 5.168 4.470 -0.000 0.000 0.301 25 S C 0.517 175.041 174.600 -0.127 0.000 1.083 25 S CA 0.165 58.262 58.200 -0.171 0.000 1.025 25 S CB 1.320 64.467 63.200 -0.088 0.000 1.056 25 S HN 2.558 nan 8.310 nan 0.000 0.494 26 G N 1.821 110.551 108.800 -0.118 0.000 2.353 26 G HA2 0.034 3.994 3.960 -0.000 0.000 0.294 26 G HA3 0.034 3.994 3.960 -0.000 0.000 0.294 26 G C -0.404 174.569 174.900 0.121 0.000 1.077 26 G CA 0.589 45.684 45.100 -0.009 0.000 1.098 26 G HN 2.320 nan 8.290 nan 0.000 0.511 27 Y N -4.363 115.917 120.300 -0.034 0.000 2.916 27 Y HA 0.463 5.013 4.550 -0.000 0.000 0.397 27 Y C -0.011 175.910 175.900 0.034 0.000 1.135 27 Y CA -0.977 57.107 58.100 -0.025 0.000 1.299 27 Y CB -0.156 38.233 38.460 -0.119 0.000 1.515 27 Y HN 0.543 nan 8.280 nan 0.000 0.502 28 T N 3.414 118.121 114.554 0.256 0.000 2.759 28 T HA 0.037 4.387 4.350 -0.000 0.000 0.273 28 T C 0.635 175.488 174.700 0.255 0.000 0.938 28 T CA 0.354 62.581 62.100 0.211 0.000 1.197 28 T CB -0.349 68.668 68.868 0.249 0.000 0.887 28 T HN 0.619 nan 8.240 nan 0.000 0.540 29 F N 3.817 123.684 119.950 -0.137 0.000 2.161 29 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 29 F C 2.233 178.058 175.800 0.041 0.000 1.089 29 F CA 1.584 59.492 58.000 -0.154 0.000 1.282 29 F CB -0.486 38.372 39.000 -0.237 0.000 1.010 29 F HN 0.551 nan 8.300 nan 0.000 0.485 30 T N -3.033 111.495 114.554 -0.043 0.000 3.235 30 T HA 0.149 4.499 4.350 -0.000 0.000 0.251 30 T C 1.587 176.272 174.700 -0.024 0.000 1.060 30 T CA 0.566 62.591 62.100 -0.124 0.000 0.949 30 T CB -0.159 68.767 68.868 0.098 0.000 1.020 30 T HN 0.176 nan 8.240 nan 0.000 0.564 31 S N -0.029 115.698 115.700 0.045 0.000 2.475 31 S HA 0.269 4.739 4.470 -0.000 0.000 0.224 31 S C -0.334 174.099 174.600 -0.278 0.000 1.042 31 S CA -0.133 58.069 58.200 0.003 0.000 0.935 31 S CB -0.050 63.239 63.200 0.148 0.000 0.801 31 S HN 0.598 nan 8.310 nan 0.000 0.509 32 Y N 0.040 120.124 120.300 -0.359 0.000 2.360 32 Y HA 0.409 4.958 4.550 -0.000 0.000 0.337 32 Y C -0.114 175.385 175.900 -0.668 0.000 1.039 32 Y CA -2.040 55.814 58.100 -0.410 0.000 1.109 32 Y CB 0.328 38.676 38.460 -0.187 0.000 1.201 32 Y HN 0.153 nan 8.280 nan 0.000 0.458 33 W N 3.271 124.178 121.300 -0.654 0.000 2.124 33 W HA 0.221 4.881 4.660 -0.000 0.000 0.356 33 W C 0.022 176.254 176.519 -0.478 0.000 1.302 33 W CA -0.076 56.870 57.345 -0.665 0.000 1.293 33 W CB 0.275 29.307 29.460 -0.713 0.000 1.199 33 W HN 0.298 nan 8.180 nan 0.000 0.606 34 M N 2.876 122.355 119.600 -0.202 0.000 2.142 34 M HA 0.271 4.751 4.480 -0.000 0.000 0.299 34 M C -1.108 174.984 176.300 -0.345 0.000 0.960 34 M CA -0.277 54.872 55.300 -0.250 0.000 0.920 34 M CB 0.708 33.176 32.600 -0.220 0.000 1.541 34 M HN 0.301 nan 8.290 nan 0.000 0.429 35 H N 2.737 121.684 119.070 -0.205 0.000 2.463 35 H HA 0.380 4.936 4.556 -0.000 0.000 0.332 35 H C -1.421 173.654 175.328 -0.422 0.000 1.127 35 H CA -0.152 55.786 56.048 -0.183 0.000 1.238 35 H CB 1.055 30.804 29.762 -0.022 0.000 1.478 35 H HN 0.698 nan 8.280 nan 0.000 0.499 36 W N 1.363 122.564 121.300 -0.164 0.000 2.606 36 W HA 0.480 5.139 4.660 -0.000 0.000 0.332 36 W C -0.727 175.657 176.519 -0.226 0.000 1.052 36 W CA -0.561 56.686 57.345 -0.164 0.000 1.223 36 W CB 1.596 30.977 29.460 -0.132 0.000 1.383 36 W HN 0.158 nan 8.180 nan 0.000 0.524 37 V N 2.974 122.959 119.914 0.118 0.000 2.623 37 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 37 V C -0.466 175.731 176.094 0.172 0.000 1.054 37 V CA -1.614 60.728 62.300 0.069 0.000 0.882 37 V CB 1.679 33.486 31.823 -0.027 0.000 1.002 37 V HN 0.441 nan 8.190 nan 0.000 0.424 38 K N 4.066 124.516 120.400 0.083 0.000 2.234 38 K HA 0.598 4.918 4.320 -0.000 0.000 0.277 38 K C -0.574 176.024 176.600 -0.003 0.000 1.038 38 K CA -0.451 55.791 56.287 -0.075 0.000 0.888 38 K CB 1.288 33.811 32.500 0.037 0.000 1.091 38 K HN 0.776 nan 8.250 nan 0.000 0.467 39 Q N 4.972 124.724 119.800 -0.079 0.000 2.327 39 Q HA 0.262 4.602 4.340 -0.000 0.000 0.270 39 Q C -0.660 175.310 176.000 -0.051 0.000 1.022 39 Q CA -0.868 54.971 55.803 0.060 0.000 0.773 39 Q CB 1.102 30.020 28.738 0.300 0.000 1.251 39 Q HN 0.527 nan 8.270 nan 0.000 0.457 40 R N 3.140 123.638 120.500 -0.003 0.000 2.896 40 R HA 0.292 4.632 4.340 -0.000 0.000 0.258 40 R C -1.591 174.717 176.300 0.013 0.000 1.240 40 R CA -1.325 54.770 56.100 -0.008 0.000 1.109 40 R CB -0.748 29.568 30.300 0.028 0.000 1.081 40 R HN 0.631 nan 8.270 nan 0.000 0.562 41 P HA -0.042 nan 4.420 nan 0.000 0.198 41 P C 0.350 177.674 177.300 0.041 0.000 1.020 41 P CA 0.976 64.094 63.100 0.030 0.000 0.835 41 P CB -0.333 31.389 31.700 0.036 0.000 0.659 42 G N -0.453 108.372 108.800 0.041 0.000 4.178 42 G HA2 0.397 4.357 3.960 -0.000 0.000 0.287 42 G HA3 0.397 4.357 3.960 -0.000 0.000 0.287 42 G C -0.271 174.654 174.900 0.042 0.000 1.293 42 G CA 0.037 45.162 45.100 0.042 0.000 1.393 42 G HN 0.529 nan 8.290 nan 0.000 0.623 43 Q N -0.598 119.231 119.800 0.049 0.000 2.594 43 Q HA 0.533 4.873 4.340 -0.000 0.000 0.278 43 Q C 0.163 176.202 176.000 0.066 0.000 0.961 43 Q CA -0.642 55.192 55.803 0.051 0.000 0.844 43 Q CB 0.272 29.038 28.738 0.048 0.000 1.475 43 Q HN 0.374 nan 8.270 nan 0.000 0.389 44 G N 1.493 110.333 108.800 0.067 0.000 2.669 44 G HA2 0.203 4.163 3.960 -0.000 0.000 0.227 44 G HA3 0.203 4.163 3.960 -0.000 0.000 0.227 44 G C -0.277 174.690 174.900 0.111 0.000 1.210 44 G CA 0.242 45.392 45.100 0.083 0.000 0.855 44 G HN 0.549 nan 8.290 nan 0.000 0.551 45 L N 0.194 121.501 121.223 0.141 0.000 2.469 45 L HA 0.709 5.049 4.340 -0.000 0.000 0.253 45 L C 0.622 177.599 176.870 0.177 0.000 1.143 45 L CA -0.502 54.449 54.840 0.186 0.000 0.804 45 L CB 0.717 42.941 42.059 0.275 0.000 1.214 45 L HN 0.782 nan 8.230 nan 0.000 0.476 46 E N -0.788 119.522 120.200 0.184 0.000 2.388 46 E HA 0.132 4.482 4.350 -0.000 0.000 0.289 46 E C -1.863 174.817 176.600 0.135 0.000 0.944 46 E CA -0.752 55.757 56.400 0.182 0.000 0.792 46 E CB 0.660 30.482 29.700 0.204 0.000 1.239 46 E HN 0.526 nan 8.360 nan 0.000 0.412 47 W N 4.750 126.036 121.300 -0.023 0.000 2.223 47 W HA 0.176 4.836 4.660 -0.000 0.000 0.334 47 W C 0.068 176.455 176.519 -0.219 0.000 1.334 47 W CA 0.320 57.626 57.345 -0.065 0.000 1.246 47 W CB 0.512 29.962 29.460 -0.017 0.000 1.184 47 W HN 0.703 nan 8.180 nan 0.000 0.563 48 I N 4.137 124.236 120.570 -0.786 0.000 3.300 48 I HA 0.440 4.609 4.170 -0.000 0.000 0.279 48 I C 1.309 176.852 176.117 -0.957 0.000 1.172 48 I CA 0.474 61.213 61.300 -0.935 0.000 1.431 48 I CB -0.320 37.289 38.000 -0.652 0.000 1.240 48 I HN 0.542 nan 8.210 nan 0.000 0.453 49 G N 1.543 109.498 108.800 -1.408 0.000 2.322 49 G HA2 0.533 4.493 3.960 -0.000 0.000 0.295 49 G HA3 0.533 4.493 3.960 -0.000 0.000 0.295 49 G C -1.402 173.118 174.900 -0.634 0.000 1.369 49 G CA -0.646 43.758 45.100 -1.161 0.000 0.821 49 G HN 0.069 nan 8.290 nan 0.000 0.536 50 M N -0.979 118.480 119.600 -0.235 0.000 2.531 50 M HA 0.909 5.388 4.480 -0.000 0.000 0.286 50 M C -1.603 174.762 176.300 0.108 0.000 1.232 50 M CA -1.127 54.152 55.300 -0.035 0.000 0.877 50 M CB 2.745 35.302 32.600 -0.072 0.000 1.726 50 M HN 0.903 nan 8.290 nan 0.000 0.463 51 I N 1.286 121.989 120.570 0.223 0.000 2.571 51 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 51 I C -1.651 174.494 176.117 0.046 0.000 1.115 51 I CA -0.142 61.270 61.300 0.185 0.000 1.045 51 I CB 1.840 39.906 38.000 0.111 0.000 1.238 51 I HN 0.874 nan 8.210 nan 0.000 0.424 52 H N 8.975 127.837 119.070 -0.347 0.000 2.652 52 H HA 0.456 5.012 4.556 -0.000 0.000 0.298 52 H C -2.247 172.807 175.328 -0.456 0.000 1.076 52 H CA -2.288 53.252 56.048 -0.846 0.000 1.360 52 H CB 1.751 30.576 29.762 -1.561 0.000 1.421 52 H HN 0.435 nan 8.280 nan 0.000 0.464 53 P HA -0.134 nan 4.420 nan 0.000 0.225 53 P C 1.435 178.709 177.300 -0.044 0.000 1.148 53 P CA 0.937 63.891 63.100 -0.243 0.000 0.779 53 P CB 0.102 31.318 31.700 -0.807 0.000 0.780 54 H N 0.338 119.429 119.070 0.035 0.000 2.261 54 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 54 H C 1.669 176.944 175.328 -0.087 0.000 1.067 54 H CA 2.438 58.466 56.048 -0.034 0.000 1.297 54 H CB -0.064 29.634 29.762 -0.108 0.000 1.377 54 H HN 0.121 nan 8.280 nan 0.000 0.492 55 S N -1.284 114.390 115.700 -0.044 0.000 2.492 55 S HA 0.189 4.658 4.470 -0.000 0.000 0.218 55 S C 1.550 176.120 174.600 -0.051 0.000 1.016 55 S CA 0.552 58.711 58.200 -0.069 0.000 0.916 55 S CB 0.628 63.796 63.200 -0.053 0.000 0.791 55 S HN 0.742 nan 8.310 nan 0.000 0.513 56 G N 2.342 111.117 108.800 -0.041 0.000 2.160 56 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 56 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 56 G C 0.067 174.979 174.900 0.020 0.000 1.022 56 G CA 0.196 45.295 45.100 -0.001 0.000 0.741 56 G HN 1.323 nan 8.290 nan 0.000 0.508 57 S N -0.042 115.665 115.700 0.011 0.000 2.562 57 S HA 0.610 5.080 4.470 -0.000 0.000 0.281 57 S C 0.559 175.234 174.600 0.125 0.000 1.333 57 S CA 0.718 58.965 58.200 0.078 0.000 1.052 57 S CB 1.471 64.746 63.200 0.126 0.000 0.884 57 S HN 1.593 nan 8.310 nan 0.000 0.506 58 T N -0.268 114.319 114.554 0.055 0.000 2.940 58 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 58 T C -0.700 173.927 174.700 -0.122 0.000 1.033 58 T CA -0.976 61.055 62.100 -0.116 0.000 1.033 58 T CB 1.257 69.882 68.868 -0.405 0.000 1.079 58 T HN 0.705 nan 8.240 nan 0.000 0.496 59 N N 0.810 119.368 118.700 -0.236 0.000 2.621 59 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 59 N C -2.055 173.393 175.510 -0.102 0.000 1.181 59 N CA -0.611 52.383 53.050 -0.094 0.000 0.805 59 N CB 0.408 38.952 38.487 0.095 0.000 1.351 59 N HN 0.640 nan 8.380 nan 0.000 0.539 60 Y N 0.979 121.348 120.300 0.116 0.000 2.299 60 Y HA 0.349 4.899 4.550 -0.000 0.000 0.326 60 Y C 1.238 177.238 175.900 0.167 0.000 1.164 60 Y CA -0.772 57.336 58.100 0.014 0.000 1.234 60 Y CB 0.516 38.999 38.460 0.039 0.000 1.219 60 Y HN 0.452 nan 8.280 nan 0.000 0.497 61 N N 2.825 121.695 118.700 0.282 0.000 2.357 61 N HA -0.112 4.628 4.740 -0.000 0.000 0.257 61 N C 0.805 176.536 175.510 0.368 0.000 1.250 61 N CA 0.318 53.634 53.050 0.443 0.000 0.862 61 N CB 0.631 39.347 38.487 0.381 0.000 1.066 61 N HN 0.641 nan 8.380 nan 0.000 0.468 62 E N 3.100 123.485 120.200 0.309 0.000 2.331 62 E HA -0.230 4.119 4.350 -0.000 0.000 0.199 62 E C 1.094 177.818 176.600 0.207 0.000 1.008 62 E CA 0.814 57.351 56.400 0.228 0.000 0.843 62 E CB 0.070 29.873 29.700 0.173 0.000 0.761 62 E HN 0.688 nan 8.360 nan 0.000 0.507 63 K N -0.331 120.241 120.400 0.287 0.000 2.167 63 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 63 K C 1.323 177.995 176.600 0.120 0.000 1.052 63 K CA 0.731 57.153 56.287 0.224 0.000 0.956 63 K CB 0.082 32.781 32.500 0.331 0.000 0.735 63 K HN -0.017 nan 8.250 nan 0.000 0.451 64 F N 1.037 121.012 119.950 0.042 0.000 2.717 64 F HA 0.172 4.699 4.527 -0.000 0.000 0.295 64 F C 1.856 177.592 175.800 -0.106 0.000 1.117 64 F CA 0.073 58.062 58.000 -0.018 0.000 1.361 64 F CB -0.022 38.972 39.000 -0.010 0.000 1.112 64 F HN -0.064 nan 8.300 nan 0.000 0.594 65 K N 1.049 121.497 120.400 0.080 0.000 2.137 65 K HA -0.362 3.958 4.320 -0.000 0.000 0.216 65 K C 2.148 178.627 176.600 -0.203 0.000 1.052 65 K CA 2.506 58.732 56.287 -0.101 0.000 0.939 65 K CB -0.552 31.973 32.500 0.042 0.000 0.724 65 K HN 0.398 nan 8.250 nan 0.000 0.465 66 S N 0.295 115.928 115.700 -0.111 0.000 2.335 66 S HA -0.154 4.316 4.470 -0.000 0.000 0.217 66 S C 2.057 176.576 174.600 -0.135 0.000 1.032 66 S CA 1.365 59.498 58.200 -0.111 0.000 0.985 66 S CB -0.382 62.771 63.200 -0.078 0.000 0.896 66 S HN 0.424 nan 8.310 nan 0.000 0.445 67 K N 2.687 123.012 120.400 -0.125 0.000 2.063 67 K HA 0.151 4.471 4.320 -0.000 0.000 0.208 67 K C 0.692 177.214 176.600 -0.129 0.000 1.048 67 K CA 1.194 57.411 56.287 -0.117 0.000 0.928 67 K CB -0.838 31.588 32.500 -0.123 0.000 0.713 67 K HN 0.601 nan 8.250 nan 0.000 0.442 68 A N -0.679 122.044 122.820 -0.162 0.000 2.269 68 A HA 0.609 4.928 4.320 -0.000 0.000 0.319 68 A C -0.854 176.530 177.584 -0.334 0.000 1.110 68 A CA -0.411 51.499 52.037 -0.212 0.000 0.847 68 A CB 1.292 20.212 19.000 -0.133 0.000 1.161 68 A HN 0.211 nan 8.150 nan 0.000 0.497 69 T N 1.596 116.026 114.554 -0.206 0.000 3.293 69 T HA 0.404 4.754 4.350 -0.000 0.000 0.320 69 T C -0.725 174.019 174.700 0.074 0.000 0.995 69 T CA -0.244 61.812 62.100 -0.074 0.000 1.041 69 T CB 0.498 69.334 68.868 -0.054 0.000 1.058 69 T HN 0.497 nan 8.240 nan 0.000 0.453 70 L N 3.343 124.767 121.223 0.334 0.000 2.350 70 L HA 0.744 5.084 4.340 -0.000 0.000 0.275 70 L C 0.408 177.402 176.870 0.206 0.000 1.099 70 L CA -0.258 54.728 54.840 0.244 0.000 0.808 70 L CB 1.166 43.382 42.059 0.263 0.000 1.149 70 L HN 0.731 nan 8.230 nan 0.000 0.442 71 T N 0.546 115.227 114.554 0.211 0.000 2.821 71 T HA 0.564 4.914 4.350 -0.000 0.000 0.306 71 T C -1.174 173.669 174.700 0.239 0.000 1.313 71 T CA -0.643 61.582 62.100 0.208 0.000 1.012 71 T CB 2.213 71.208 68.868 0.212 0.000 1.298 71 T HN 0.339 nan 8.240 nan 0.000 0.502 72 V N 0.843 120.885 119.914 0.213 0.000 2.777 72 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 72 V C -1.914 174.288 176.094 0.180 0.000 1.112 72 V CA -0.660 61.762 62.300 0.204 0.000 0.917 72 V CB 2.046 33.991 31.823 0.202 0.000 1.018 72 V HN 1.016 nan 8.190 nan 0.000 0.426 73 D N 4.985 125.451 120.400 0.110 0.000 2.472 73 D HA 0.382 5.022 4.640 -0.000 0.000 0.234 73 D C 0.749 177.036 176.300 -0.022 0.000 1.088 73 D CA -0.266 53.778 54.000 0.073 0.000 0.882 73 D CB 1.739 42.613 40.800 0.124 0.000 1.037 73 D HN 0.588 nan 8.370 nan 0.000 0.520 74 K N 0.901 121.334 120.400 0.055 0.000 2.002 74 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 74 K C 2.116 178.681 176.600 -0.058 0.000 1.048 74 K CA 1.668 57.995 56.287 0.067 0.000 0.930 74 K CB -0.047 32.507 32.500 0.090 0.000 0.714 74 K HN 0.473 nan 8.250 nan 0.000 0.438 75 S N 0.975 116.651 115.700 -0.040 0.000 2.380 75 S HA -0.262 4.208 4.470 -0.000 0.000 0.229 75 S C 2.092 176.623 174.600 -0.114 0.000 1.050 75 S CA 2.243 60.409 58.200 -0.057 0.000 1.100 75 S CB -0.881 62.301 63.200 -0.030 0.000 0.984 75 S HN 0.376 nan 8.310 nan 0.000 0.434 76 S N 0.365 115.986 115.700 -0.132 0.000 2.522 76 S HA 0.180 4.650 4.470 -0.000 0.000 0.227 76 S C 0.925 175.326 174.600 -0.332 0.000 0.986 76 S CA 0.660 58.758 58.200 -0.171 0.000 0.929 76 S CB -0.779 62.361 63.200 -0.100 0.000 0.769 76 S HN 0.893 nan 8.310 nan 0.000 0.529 77 S N 1.376 116.758 115.700 -0.530 0.000 3.587 77 S HA -0.166 4.304 4.470 -0.000 0.000 0.337 77 S C 0.553 174.511 174.600 -1.069 0.000 1.119 77 S CA 1.001 58.512 58.200 -1.148 0.000 0.976 77 S CB -2.729 59.968 63.200 -0.839 0.000 0.922 77 S HN 1.125 nan 8.310 nan 0.000 0.503 78 T N -1.723 112.423 114.554 -0.680 0.000 2.880 78 T HA 0.864 5.214 4.350 -0.000 0.000 0.279 78 T C -0.158 174.274 174.700 -0.446 0.000 0.990 78 T CA -0.241 61.543 62.100 -0.526 0.000 0.938 78 T CB 2.035 70.592 68.868 -0.518 0.000 1.206 78 T HN 1.342 nan 8.240 nan 0.000 0.573 79 A N 0.309 122.867 122.820 -0.437 0.000 2.532 79 A HA 0.642 4.962 4.320 -0.000 0.000 0.296 79 A C -1.705 175.826 177.584 -0.088 0.000 1.058 79 A CA -1.017 50.937 52.037 -0.140 0.000 0.729 79 A CB 0.651 19.764 19.000 0.188 0.000 1.285 79 A HN 0.797 nan 8.150 nan 0.000 0.396 80 Y N 0.649 121.132 120.300 0.305 0.000 2.621 80 Y HA 0.841 5.391 4.550 -0.000 0.000 0.334 80 Y C 0.287 176.158 175.900 -0.048 0.000 1.074 80 Y CA -1.002 57.191 58.100 0.156 0.000 1.149 80 Y CB 2.190 40.676 38.460 0.044 0.000 1.302 80 Y HN 0.694 nan 8.280 nan 0.000 0.501 81 M N 1.876 121.363 119.600 -0.188 0.000 2.221 81 M HA 0.274 4.754 4.480 -0.000 0.000 0.259 81 M C -2.084 174.002 176.300 -0.357 0.000 1.001 81 M CA -0.396 54.600 55.300 -0.506 0.000 1.009 81 M CB 1.527 33.295 32.600 -1.386 0.000 1.939 81 M HN 0.713 nan 8.290 nan 0.000 0.477 82 Q N 4.994 124.657 119.800 -0.228 0.000 2.267 82 Q HA 0.511 4.851 4.340 -0.000 0.000 0.255 82 Q C -1.223 174.650 176.000 -0.211 0.000 0.923 82 Q CA -0.139 55.550 55.803 -0.189 0.000 0.925 82 Q CB 1.763 30.425 28.738 -0.128 0.000 1.195 82 Q HN 0.691 nan 8.270 nan 0.000 0.417 83 L N 2.512 123.612 121.223 -0.205 0.000 2.316 83 L HA 0.315 4.654 4.340 -0.000 0.000 0.280 83 L C -0.002 176.789 176.870 -0.131 0.000 1.006 83 L CA -0.635 54.095 54.840 -0.183 0.000 0.836 83 L CB 1.484 43.401 42.059 -0.236 0.000 1.221 83 L HN 0.609 nan 8.230 nan 0.000 0.418 84 S N 0.435 116.068 115.700 -0.111 0.000 2.585 84 S HA 0.404 4.874 4.470 -0.000 0.000 0.277 84 S C 0.488 175.045 174.600 -0.073 0.000 1.241 84 S CA -0.610 57.538 58.200 -0.087 0.000 1.041 84 S CB 1.501 64.651 63.200 -0.084 0.000 0.987 84 S HN 0.629 nan 8.310 nan 0.000 0.512 85 S N 0.525 116.190 115.700 -0.058 0.000 3.447 85 S HA -0.156 4.314 4.470 -0.000 0.000 0.371 85 S C 0.132 174.708 174.600 -0.041 0.000 0.951 85 S CA 0.148 58.321 58.200 -0.045 0.000 1.269 85 S CB -2.048 61.125 63.200 -0.045 0.000 0.919 85 S HN 0.699 nan 8.310 nan 0.000 0.516 86 L N 1.409 122.610 121.223 -0.037 0.000 2.483 86 L HA 0.438 4.778 4.340 -0.000 0.000 0.276 86 L C 1.127 177.993 176.870 -0.007 0.000 1.213 86 L CA 1.108 55.934 54.840 -0.024 0.000 0.843 86 L CB 0.660 42.706 42.059 -0.021 0.000 1.107 86 L HN 0.654 nan 8.230 nan 0.000 0.487 87 T N -2.467 112.090 114.554 0.005 0.000 2.865 87 T HA 0.281 4.631 4.350 -0.000 0.000 0.294 87 T C 0.833 175.553 174.700 0.033 0.000 1.119 87 T CA -0.176 61.932 62.100 0.013 0.000 1.007 87 T CB 1.413 70.281 68.868 -0.000 0.000 1.225 87 T HN 0.486 nan 8.240 nan 0.000 0.515 88 S N 0.407 116.129 115.700 0.037 0.000 2.420 88 S HA -0.130 4.340 4.470 -0.000 0.000 0.237 88 S C 1.578 176.209 174.600 0.052 0.000 1.023 88 S CA 1.347 59.578 58.200 0.052 0.000 0.991 88 S CB -0.659 62.570 63.200 0.048 0.000 0.792 88 S HN 0.821 nan 8.310 nan 0.000 0.488 89 E N 1.366 121.588 120.200 0.037 0.000 2.401 89 E HA -0.096 4.253 4.350 -0.000 0.000 0.199 89 E C 0.647 177.283 176.600 0.060 0.000 1.023 89 E CA 0.838 57.258 56.400 0.034 0.000 0.859 89 E CB -0.172 29.532 29.700 0.007 0.000 0.780 89 E HN 0.506 nan 8.360 nan 0.000 0.523 90 D N -1.268 119.184 120.400 0.087 0.000 2.398 90 D HA 0.068 4.708 4.640 -0.000 0.000 0.210 90 D C -0.224 176.214 176.300 0.230 0.000 1.094 90 D CA 0.087 54.192 54.000 0.175 0.000 0.839 90 D CB 0.233 41.117 40.800 0.139 0.000 0.963 90 D HN -0.142 nan 8.370 nan 0.000 0.506 91 S N 0.948 116.732 115.700 0.140 0.000 2.506 91 S HA 0.474 4.944 4.470 -0.000 0.000 0.291 91 S C 0.269 174.916 174.600 0.079 0.000 1.230 91 S CA -0.123 58.152 58.200 0.125 0.000 1.107 91 S CB 0.372 63.624 63.200 0.086 0.000 0.942 91 S HN 0.383 nan 8.310 nan 0.000 0.502 92 A N 3.382 126.240 122.820 0.063 0.000 2.456 92 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 92 A C -1.301 176.171 177.584 -0.187 0.000 1.057 92 A CA -0.780 51.184 52.037 -0.123 0.000 0.623 92 A CB 0.592 19.417 19.000 -0.291 0.000 1.338 92 A HN 0.480 nan 8.150 nan 0.000 0.464 93 V N 0.955 120.700 119.914 -0.281 0.000 2.406 93 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 93 V C -1.130 174.660 176.094 -0.507 0.000 1.043 93 V CA 0.068 62.185 62.300 -0.305 0.000 0.915 93 V CB 0.243 31.877 31.823 -0.315 0.000 0.988 93 V HN 0.622 nan 8.190 nan 0.000 0.466 94 Y N 4.438 124.612 120.300 -0.210 0.000 2.331 94 Y HA 0.594 5.143 4.550 -0.000 0.000 0.338 94 Y C -0.090 175.764 175.900 -0.077 0.000 0.976 94 Y CA -0.437 57.617 58.100 -0.077 0.000 1.137 94 Y CB 1.116 39.604 38.460 0.047 0.000 1.172 94 Y HN 0.533 nan 8.280 nan 0.000 0.478 95 Y N 0.897 121.359 120.300 0.269 0.000 2.496 95 Y HA 0.620 5.169 4.550 -0.000 0.000 0.325 95 Y C 0.143 176.011 175.900 -0.053 0.000 1.271 95 Y CA -1.115 57.057 58.100 0.120 0.000 1.368 95 Y CB 1.073 39.565 38.460 0.052 0.000 1.415 95 Y HN 0.529 nan 8.280 nan 0.000 0.527 96 c N 0.709 119.253 118.600 -0.094 0.000 2.898 96 c HA 0.962 5.532 4.570 -0.000 0.000 0.304 96 c C -0.741 173.047 174.090 -0.502 0.000 1.237 96 c CA -0.243 55.791 56.329 -0.492 0.000 1.529 96 c CB 0.563 42.807 42.510 -0.443 0.000 2.021 96 c HN 0.929 nan 8.230 nan 0.000 0.474 97 A N 3.174 125.711 122.820 -0.472 0.000 2.599 97 A HA 0.884 5.204 4.320 -0.000 0.000 0.290 97 A C -1.544 176.002 177.584 -0.064 0.000 1.101 97 A CA -0.625 51.204 52.037 -0.346 0.000 0.674 97 A CB 1.205 19.839 19.000 -0.611 0.000 1.277 97 A HN 0.805 nan 8.150 nan 0.000 0.419 98 R N 0.257 120.781 120.500 0.040 0.000 2.409 98 R HA 0.550 4.890 4.340 -0.000 0.000 0.313 98 R C 0.539 176.984 176.300 0.242 0.000 0.953 98 R CA 0.574 56.740 56.100 0.110 0.000 0.849 98 R CB 1.597 31.886 30.300 -0.018 0.000 1.171 98 R HN 2.185 nan 8.270 nan 0.000 0.458 99 G N 2.050 111.023 108.800 0.289 0.000 2.740 99 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.250 99 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.250 99 G C 0.570 175.609 174.900 0.231 0.000 1.358 99 G CA 0.266 45.474 45.100 0.181 0.000 0.897 99 G HN 0.869 nan 8.290 nan 0.000 0.567 100 W N -0.757 120.671 121.300 0.213 0.000 2.308 100 W HA -0.114 4.545 4.660 -0.000 0.000 0.301 100 W C 2.529 179.045 176.519 -0.005 0.000 1.220 100 W CA 1.039 58.427 57.345 0.070 0.000 1.240 100 W CB -0.172 29.306 29.460 0.030 0.000 1.142 100 W HN 0.582 nan 8.180 nan 0.000 0.521 101 D N -0.613 119.920 120.400 0.221 0.000 2.178 101 D HA -0.098 4.541 4.640 -0.000 0.000 0.202 101 D C 0.834 177.138 176.300 0.006 0.000 0.974 101 D CA 1.660 55.707 54.000 0.078 0.000 0.841 101 D CB -0.096 40.721 40.800 0.027 0.000 0.953 101 D HN -0.106 nan 8.370 nan 0.000 0.478 102 V N 0.250 120.156 119.914 -0.013 0.000 5.979 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.296 102 V C -0.097 176.084 176.094 0.146 0.000 0.582 102 V CA 0.453 62.709 62.300 -0.074 0.000 0.932 102 V CB -1.971 29.745 31.823 -0.179 0.000 1.005 102 V HN 0.411 nan 8.190 nan 0.000 0.511 103 A N 2.493 125.357 122.820 0.072 0.000 2.593 103 A HA 0.877 5.197 4.320 -0.000 0.000 0.290 103 A C -0.297 177.298 177.584 0.019 0.000 1.126 103 A CA -0.250 51.754 52.037 -0.055 0.000 0.695 103 A CB 1.089 19.772 19.000 -0.528 0.000 1.290 103 A HN 1.564 nan 8.150 nan 0.000 0.414 104 Y N -1.880 118.544 120.300 0.206 0.000 3.001 104 Y HA -0.189 4.360 4.550 -0.000 0.000 0.187 104 Y C -0.470 175.565 175.900 0.225 0.000 1.462 104 Y CA 0.193 58.369 58.100 0.128 0.000 0.936 104 Y CB -1.611 36.846 38.460 -0.004 0.000 1.337 104 Y HN 0.602 nan 8.280 nan 0.000 0.428 105 W N 1.373 122.696 121.300 0.039 0.000 2.190 105 W HA 0.453 5.113 4.660 -0.001 0.000 0.330 105 W C 1.115 177.669 176.519 0.059 0.000 1.299 105 W CA -0.010 57.339 57.345 0.006 0.000 1.215 105 W CB 0.384 29.784 29.460 -0.100 0.000 1.147 105 W HN 0.385 nan 8.180 nan 0.000 0.563 106 G N 1.239 110.196 108.800 0.263 0.000 2.631 106 G HA2 0.080 4.040 3.960 -0.000 0.000 0.271 106 G HA3 0.080 4.040 3.960 -0.000 0.000 0.271 106 G C -0.005 175.117 174.900 0.371 0.000 1.302 106 G CA -0.417 44.822 45.100 0.233 0.000 1.002 106 G HN 0.580 nan 8.290 nan 0.000 0.519 107 Q N -0.561 119.422 119.800 0.304 0.000 2.220 107 Q HA 0.355 4.695 4.340 -0.000 0.000 0.205 107 Q C 0.946 177.124 176.000 0.297 0.000 0.865 107 Q CA 0.374 56.386 55.803 0.348 0.000 0.960 107 Q CB 0.708 29.570 28.738 0.208 0.000 1.097 107 Q HN 1.045 nan 8.270 nan 0.000 0.493 108 G N 1.590 110.538 108.800 0.247 0.000 3.347 108 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.597 108 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.597 108 G C -0.178 174.722 174.900 -0.000 0.000 0.831 108 G CA -0.119 44.970 45.100 -0.018 0.000 0.778 108 G HN 0.179 nan 8.290 nan 0.000 0.459 109 T N 2.880 117.489 114.554 0.091 0.000 2.916 109 T HA 0.336 4.686 4.350 -0.000 0.000 0.303 109 T C 1.049 175.793 174.700 0.073 0.000 1.025 109 T CA -0.132 62.022 62.100 0.089 0.000 1.142 109 T CB 1.471 70.410 68.868 0.119 0.000 0.947 109 T HN 0.739 nan 8.240 nan 0.000 0.544 110 L N 4.322 125.571 121.223 0.042 0.000 2.260 110 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 110 L C -0.619 176.293 176.870 0.070 0.000 1.057 110 L CA -0.674 54.185 54.840 0.032 0.000 0.811 110 L CB 0.534 42.590 42.059 -0.005 0.000 1.184 110 L HN 0.419 nan 8.230 nan 0.000 0.429 111 V N 4.014 124.011 119.914 0.138 0.000 2.481 111 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 111 V C 0.135 176.286 176.094 0.094 0.000 1.042 111 V CA -0.254 62.130 62.300 0.139 0.000 0.928 111 V CB 1.860 33.825 31.823 0.238 0.000 0.986 111 V HN 0.797 nan 8.190 nan 0.000 0.462 112 T N 4.167 118.759 114.554 0.064 0.000 2.812 112 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 112 T C -0.547 174.207 174.700 0.089 0.000 0.990 112 T CA -0.446 61.689 62.100 0.058 0.000 0.960 112 T CB 1.543 70.404 68.868 -0.011 0.000 0.948 112 T HN 0.337 nan 8.240 nan 0.000 0.438 113 V N 2.653 122.627 119.914 0.100 0.000 2.328 113 V HA 0.820 4.940 4.120 -0.000 0.000 0.278 113 V C 0.103 176.273 176.094 0.128 0.000 1.021 113 V CA -0.495 61.863 62.300 0.096 0.000 0.838 113 V CB 0.904 32.770 31.823 0.072 0.000 0.999 113 V HN 0.957 nan 8.190 nan 0.000 0.447 114 S N 2.682 118.472 115.700 0.149 0.000 2.580 114 S HA 0.646 5.116 4.470 -0.000 0.000 0.281 114 S C 0.641 175.305 174.600 0.107 0.000 1.129 114 S CA 0.291 58.592 58.200 0.168 0.000 0.862 114 S CB 1.833 65.249 63.200 0.358 0.000 1.090 114 S HN 0.987 nan 8.310 nan 0.000 0.451 115 A N 3.366 126.205 122.820 0.033 0.000 1.841 115 A HA 0.510 4.830 4.320 -0.000 0.000 0.214 115 A C 1.438 178.982 177.584 -0.067 0.000 1.195 115 A CA 1.274 53.303 52.037 -0.013 0.000 0.611 115 A CB -1.511 17.469 19.000 -0.034 0.000 0.835 115 A HN 2.038 nan 8.150 nan 0.000 0.443 116 A N 1.255 123.964 122.820 -0.184 0.000 2.602 116 A HA 0.095 4.415 4.320 -0.000 0.000 0.257 116 A C 0.442 177.840 177.584 -0.311 0.000 0.973 116 A CA 0.399 52.192 52.037 -0.407 0.000 0.862 116 A CB -0.258 18.176 19.000 -0.942 0.000 0.855 116 A HN 0.447 nan 8.150 nan 0.000 0.492 117 K N 1.727 122.012 120.400 -0.192 0.000 2.230 117 K HA 0.194 4.514 4.320 -0.000 0.000 0.253 117 K C 1.125 177.728 176.600 0.005 0.000 1.008 117 K CA 0.524 56.778 56.287 -0.056 0.000 0.910 117 K CB 0.310 32.789 32.500 -0.035 0.000 0.994 117 K HN 0.913 nan 8.250 nan 0.000 0.495 118 T N -1.086 113.544 114.554 0.126 0.000 2.860 118 T HA 0.193 4.543 4.350 -0.000 0.000 0.299 118 T C -0.132 174.687 174.700 0.199 0.000 1.045 118 T CA -0.171 62.077 62.100 0.246 0.000 1.071 118 T CB 0.544 69.558 68.868 0.243 0.000 0.985 118 T HN 0.424 nan 8.240 nan 0.000 0.537 119 T N 4.377 119.101 114.554 0.284 0.000 2.971 119 T HA 0.526 4.875 4.350 -0.000 0.000 0.304 119 T C -2.845 171.991 174.700 0.227 0.000 1.038 119 T CA -0.943 61.278 62.100 0.202 0.000 1.007 119 T CB 1.971 70.924 68.868 0.141 0.000 1.055 119 T HN 0.622 nan 8.240 nan 0.000 0.451 120 P HA 0.319 nan 4.420 nan 0.000 0.274 120 P C -2.716 174.589 177.300 0.009 0.000 1.231 120 P CA -1.608 61.557 63.100 0.108 0.000 0.790 120 P CB -0.258 31.502 31.700 0.101 0.000 0.951 121 P HA 0.118 nan 4.420 nan 0.000 0.276 121 P C -0.417 176.843 177.300 -0.068 0.000 1.244 121 P CA -0.155 62.893 63.100 -0.087 0.000 0.801 121 P CB 0.613 32.152 31.700 -0.268 0.000 1.006 122 S N 0.794 116.470 115.700 -0.040 0.000 2.474 122 S HA 0.348 4.818 4.470 -0.000 0.000 0.321 122 S C -0.389 174.032 174.600 -0.298 0.000 1.080 122 S CA -0.612 57.478 58.200 -0.183 0.000 1.106 122 S CB 0.036 63.201 63.200 -0.059 0.000 0.984 122 S HN 0.146 nan 8.310 nan 0.000 0.464 123 V N 6.455 126.129 119.914 -0.399 0.000 2.406 123 V HA 0.406 4.526 4.120 -0.000 0.000 0.272 123 V C -1.113 174.703 176.094 -0.463 0.000 1.043 123 V CA -0.354 61.767 62.300 -0.298 0.000 0.915 123 V CB 0.289 31.983 31.823 -0.215 0.000 0.988 123 V HN 0.796 nan 8.190 nan 0.000 0.466 124 Y N 6.232 126.530 120.300 -0.003 0.000 2.350 124 Y HA 0.498 5.048 4.550 -0.000 0.000 0.338 124 Y C -2.254 173.659 175.900 0.021 0.000 0.961 124 Y CA -2.957 55.151 58.100 0.013 0.000 1.100 124 Y CB 2.167 40.642 38.460 0.025 0.000 1.179 124 Y HN 0.443 nan 8.280 nan 0.000 0.454 125 P HA 0.241 nan 4.420 nan 0.000 0.287 125 P C -0.959 176.426 177.300 0.140 0.000 1.281 125 P CA -0.141 63.033 63.100 0.124 0.000 0.781 125 P CB 1.184 32.945 31.700 0.102 0.000 0.903 126 L N 3.187 124.492 121.223 0.137 0.000 2.265 126 L HA 0.666 5.006 4.340 -0.000 0.000 0.289 126 L C 0.500 177.412 176.870 0.069 0.000 1.033 126 L CA -0.571 54.333 54.840 0.106 0.000 0.814 126 L CB 1.277 43.398 42.059 0.104 0.000 1.203 126 L HN 0.375 nan 8.230 nan 0.000 0.423 127 A N 4.511 127.375 122.820 0.073 0.000 2.365 127 A HA 0.792 5.112 4.320 -0.000 0.000 0.318 127 A C -1.860 175.770 177.584 0.077 0.000 1.091 127 A CA -1.238 50.838 52.037 0.064 0.000 0.763 127 A CB 1.148 20.257 19.000 0.182 0.000 1.248 127 A HN 0.569 nan 8.150 nan 0.000 0.442 128 P HA 0.143 nan 4.420 nan 0.000 0.216 128 P C 0.672 178.027 177.300 0.093 0.000 1.153 128 P CA 1.621 64.764 63.100 0.073 0.000 0.848 128 P CB 0.102 31.849 31.700 0.077 0.000 0.787 129 G N 0.221 109.104 108.800 0.138 0.000 2.949 129 G HA2 0.058 4.018 3.960 -0.000 0.000 0.658 129 G HA3 0.058 4.018 3.960 -0.000 0.000 0.658 129 G C -0.258 174.720 174.900 0.131 0.000 1.194 129 G CA -0.411 44.762 45.100 0.121 0.000 1.204 129 G HN 0.364 nan 8.290 nan 0.000 0.524 130 S N 0.791 116.585 115.700 0.158 0.000 3.298 130 S HA 0.381 4.851 4.470 -0.000 0.000 0.389 130 S C 1.585 176.231 174.600 0.076 0.000 1.186 130 S CA 1.246 59.518 58.200 0.121 0.000 1.034 130 S CB 0.866 64.079 63.200 0.022 0.000 0.735 130 S HN 2.575 nan 8.310 nan 0.000 0.510 131 A N 0.962 123.832 122.820 0.083 0.000 3.335 131 A HA 0.019 4.339 4.320 -0.000 0.000 0.228 131 A C 1.326 178.943 177.584 0.054 0.000 1.322 131 A CA 0.908 52.979 52.037 0.056 0.000 1.050 131 A CB -2.270 16.750 19.000 0.034 0.000 1.126 131 A HN 2.069 nan 8.150 nan 0.000 0.793 132 A N -1.016 121.846 122.820 0.069 0.000 1.881 132 A HA 0.429 4.749 4.320 -0.000 0.000 0.210 132 A C 1.062 178.674 177.584 0.047 0.000 1.239 132 A CA 1.628 53.698 52.037 0.056 0.000 0.629 132 A CB -0.044 18.994 19.000 0.064 0.000 0.906 132 A HN 0.758 nan 8.150 nan 0.000 0.460 133 Q N 0.425 120.258 119.800 0.054 0.000 2.256 133 Q HA 0.481 4.821 4.340 -0.000 0.000 0.257 133 Q C -0.768 175.259 176.000 0.045 0.000 0.936 133 Q CA -0.146 55.682 55.803 0.042 0.000 0.903 133 Q CB 1.543 30.302 28.738 0.035 0.000 1.263 133 Q HN 0.527 nan 8.270 nan 0.000 0.440 134 T N 0.630 115.205 114.554 0.034 0.000 2.859 134 T HA 0.685 5.035 4.350 -0.000 0.000 0.281 134 T C -0.373 174.342 174.700 0.026 0.000 1.005 134 T CA -0.772 61.347 62.100 0.032 0.000 1.025 134 T CB 0.969 69.852 68.868 0.026 0.000 0.977 134 T HN 0.596 nan 8.240 nan 0.000 0.458 135 N N 0.325 119.041 118.700 0.027 0.000 4.059 135 N HA 0.045 4.785 4.740 -0.000 0.000 0.212 135 N C 0.771 176.293 175.510 0.020 0.000 1.159 135 N CA -0.228 52.834 53.050 0.019 0.000 0.967 135 N CB 2.063 40.558 38.487 0.012 0.000 1.589 135 N HN 0.603 nan 8.380 nan 0.000 0.549 136 S N 1.043 116.752 115.700 0.013 0.000 2.399 136 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 136 S C 0.736 175.343 174.600 0.012 0.000 1.063 136 S CA 1.320 59.527 58.200 0.012 0.000 1.070 136 S CB -0.013 63.190 63.200 0.006 0.000 0.904 136 S HN 0.439 nan 8.310 nan 0.000 0.456 137 M N 1.860 121.463 119.600 0.004 0.000 2.311 137 M HA 0.387 4.867 4.480 -0.000 0.000 0.325 137 M C -0.980 175.313 176.300 -0.012 0.000 1.061 137 M CA -0.480 54.815 55.300 -0.008 0.000 0.957 137 M CB 1.852 34.435 32.600 -0.029 0.000 1.646 137 M HN -0.131 nan 8.290 nan 0.000 0.434 138 V N 3.210 123.119 119.914 -0.008 0.000 2.508 138 V HA 0.236 4.356 4.120 -0.000 0.000 0.281 138 V C 0.554 176.573 176.094 -0.124 0.000 1.041 138 V CA -0.129 62.154 62.300 -0.028 0.000 1.016 138 V CB 0.671 32.511 31.823 0.029 0.000 0.984 138 V HN 0.828 nan 8.190 nan 0.000 0.478 139 T N 6.910 121.388 114.554 -0.126 0.000 2.867 139 T HA 0.731 5.081 4.350 -0.000 0.000 0.282 139 T C -0.352 174.206 174.700 -0.236 0.000 1.000 139 T CA -0.356 61.635 62.100 -0.180 0.000 1.042 139 T CB 1.102 69.906 68.868 -0.107 0.000 0.973 139 T HN 0.400 nan 8.240 nan 0.000 0.465 140 L N 1.327 122.359 121.223 -0.319 0.000 2.409 140 L HA 0.763 5.103 4.340 -0.000 0.000 0.262 140 L C 0.301 177.056 176.870 -0.191 0.000 0.992 140 L CA -1.049 53.589 54.840 -0.336 0.000 0.817 140 L CB 2.418 44.146 42.059 -0.551 0.000 1.350 140 L HN 0.801 nan 8.230 nan 0.000 0.411 141 G N 0.053 108.862 108.800 0.014 0.000 2.453 141 G HA2 0.600 4.560 3.960 -0.000 0.000 0.323 141 G HA3 0.600 4.560 3.960 -0.000 0.000 0.323 141 G C -1.790 173.358 174.900 0.412 0.000 1.198 141 G CA -0.352 44.875 45.100 0.211 0.000 0.959 141 G HN 0.583 nan 8.290 nan 0.000 0.482 142 c N 1.593 120.453 118.600 0.432 0.000 2.608 142 c HA 0.741 5.311 4.570 -0.000 0.000 0.325 142 c C -0.918 173.269 174.090 0.161 0.000 1.147 142 c CA -0.771 55.679 56.329 0.202 0.000 1.359 142 c CB 0.493 42.941 42.510 -0.103 0.000 1.912 142 c HN 0.866 nan 8.230 nan 0.000 0.466 143 L N 7.172 128.470 121.223 0.125 0.000 2.356 143 L HA 0.882 5.222 4.340 -0.000 0.000 0.277 143 L C -0.867 176.078 176.870 0.126 0.000 0.996 143 L CA -0.099 54.830 54.840 0.148 0.000 0.822 143 L CB 1.878 44.047 42.059 0.182 0.000 1.256 143 L HN 0.532 nan 8.230 nan 0.000 0.413 144 V N 2.661 122.634 119.914 0.099 0.000 2.334 144 V HA 0.713 4.833 4.120 -0.000 0.000 0.281 144 V C -0.324 175.879 176.094 0.182 0.000 1.016 144 V CA -0.594 61.738 62.300 0.053 0.000 0.832 144 V CB 0.694 32.448 31.823 -0.114 0.000 0.999 144 V HN 0.877 nan 8.190 nan 0.000 0.439 145 K N 3.721 124.260 120.400 0.232 0.000 2.378 145 K HA 0.761 5.081 4.320 -0.000 0.000 0.252 145 K C 0.220 176.986 176.600 0.276 0.000 0.931 145 K CA 0.384 56.840 56.287 0.283 0.000 0.794 145 K CB 1.848 34.513 32.500 0.275 0.000 1.181 145 K HN 1.692 nan 8.250 nan 0.000 0.425 146 G N 3.516 112.468 108.800 0.253 0.000 2.462 146 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.283 146 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.283 146 G C -1.012 174.021 174.900 0.221 0.000 1.043 146 G CA 0.736 45.941 45.100 0.174 0.000 1.300 146 G HN 0.825 nan 8.290 nan 0.000 0.518 147 Y N -1.104 119.239 120.300 0.071 0.000 2.638 147 Y HA 0.851 5.401 4.550 -0.000 0.000 0.339 147 Y C 0.216 176.270 175.900 0.257 0.000 1.084 147 Y CA -2.072 56.042 58.100 0.023 0.000 1.068 147 Y CB 0.932 39.241 38.460 -0.252 0.000 1.294 147 Y HN 0.259 nan 8.280 nan 0.000 0.480 148 F N 1.394 121.379 119.950 0.057 0.000 2.444 148 F HA 0.533 5.060 4.527 -0.000 0.000 0.263 148 F C -2.138 173.830 175.800 0.281 0.000 0.912 148 F CA -0.963 57.076 58.000 0.065 0.000 1.122 148 F CB -0.616 38.438 39.000 0.091 0.000 1.246 148 F HN 0.319 nan 8.300 nan 0.000 0.752 149 P HA -0.012 nan 4.420 nan 0.000 0.250 149 P C 0.743 178.116 177.300 0.122 0.000 1.198 149 P CA 0.625 63.729 63.100 0.007 0.000 1.118 149 P CB 0.049 31.846 31.700 0.162 0.000 1.208 150 E N 3.282 123.386 120.200 -0.159 0.000 2.335 150 E HA -0.210 4.139 4.350 -0.000 0.000 0.236 150 E C -1.156 175.437 176.600 -0.013 0.000 1.103 150 E CA 1.728 57.870 56.400 -0.430 0.000 1.010 150 E CB -1.948 27.478 29.700 -0.456 0.000 0.859 150 E HN 0.457 nan 8.360 nan 0.000 0.473 151 P HA 0.025 nan 4.420 nan 0.000 0.265 151 P C -0.802 176.597 177.300 0.165 0.000 1.193 151 P CA 0.489 63.628 63.100 0.066 0.000 0.765 151 P CB 0.898 32.611 31.700 0.023 0.000 0.823 152 V N 2.716 122.667 119.914 0.062 0.000 2.966 152 V HA 0.262 4.382 4.120 -0.000 0.000 0.288 152 V C -0.574 175.496 176.094 -0.039 0.000 1.380 152 V CA -0.442 61.847 62.300 -0.018 0.000 0.966 152 V CB 2.498 34.175 31.823 -0.245 0.000 1.115 152 V HN 0.449 nan 8.190 nan 0.000 0.436 153 T N 3.428 117.953 114.554 -0.048 0.000 2.864 153 T HA 0.536 4.885 4.350 -0.000 0.000 0.299 153 T C -0.904 173.755 174.700 -0.069 0.000 1.011 153 T CA -0.334 61.743 62.100 -0.039 0.000 0.975 153 T CB 1.498 70.353 68.868 -0.022 0.000 0.962 153 T HN 0.647 nan 8.240 nan 0.000 0.448 154 V N 5.273 125.147 119.914 -0.067 0.000 2.448 154 V HA 0.883 5.002 4.120 -0.000 0.000 0.295 154 V C -0.243 175.800 176.094 -0.085 0.000 1.025 154 V CA -0.097 62.130 62.300 -0.122 0.000 0.859 154 V CB 1.369 33.107 31.823 -0.141 0.000 0.988 154 V HN 1.046 nan 8.190 nan 0.000 0.431 155 T N 2.616 117.078 114.554 -0.153 0.000 2.887 155 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 155 T C -1.305 173.287 174.700 -0.179 0.000 1.087 155 T CA -0.711 61.370 62.100 -0.031 0.000 1.009 155 T CB 1.686 70.567 68.868 0.021 0.000 1.203 155 T HN 0.661 nan 8.240 nan 0.000 0.518 156 W N -0.318 120.964 121.300 -0.029 0.000 2.761 156 W HA 0.602 5.262 4.660 -0.001 0.000 0.340 156 W C 0.087 176.594 176.519 -0.020 0.000 1.072 156 W CA -0.795 56.533 57.345 -0.028 0.000 1.215 156 W CB 0.398 29.832 29.460 -0.043 0.000 1.420 156 W HN 0.811 nan 8.180 nan 0.000 0.519 157 N N 1.197 120.024 118.700 0.212 0.000 2.701 157 N HA -0.248 4.492 4.740 -0.000 0.000 0.252 157 N C -0.014 175.539 175.510 0.071 0.000 1.002 157 N CA 1.649 54.769 53.050 0.116 0.000 0.758 157 N CB -1.216 37.336 38.487 0.109 0.000 0.937 157 N HN 0.536 nan 8.380 nan 0.000 0.538 158 S N -2.169 113.558 115.700 0.045 0.000 3.631 158 S HA -0.076 4.394 4.470 -0.000 0.000 0.366 158 S C 0.869 175.488 174.600 0.032 0.000 0.993 158 S CA 1.177 59.388 58.200 0.020 0.000 1.167 158 S CB -1.820 61.387 63.200 0.012 0.000 0.909 158 S HN 1.610 nan 8.310 nan 0.000 0.478 159 G N -0.173 108.660 108.800 0.056 0.000 2.422 159 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.290 159 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.290 159 G C 0.202 175.134 174.900 0.052 0.000 1.059 159 G CA 0.482 45.617 45.100 0.059 0.000 1.242 159 G HN 1.565 nan 8.290 nan 0.000 0.520 160 S N -0.427 115.314 115.700 0.068 0.000 2.911 160 S HA 0.388 4.857 4.470 -0.000 0.000 0.261 160 S C 0.943 175.564 174.600 0.035 0.000 1.021 160 S CA 0.456 58.683 58.200 0.046 0.000 1.222 160 S CB 0.118 63.346 63.200 0.047 0.000 1.171 160 S HN 0.703 nan 8.310 nan 0.000 0.669 161 L N 1.850 123.097 121.223 0.039 0.000 3.358 161 L HA 0.387 4.727 4.340 -0.000 0.000 0.301 161 L C 1.801 178.642 176.870 -0.047 0.000 1.276 161 L CA 0.467 55.298 54.840 -0.015 0.000 1.028 161 L CB 0.764 42.796 42.059 -0.044 0.000 1.421 161 L HN 0.328 nan 8.230 nan 0.000 0.604 162 S N 0.140 115.831 115.700 -0.014 0.000 2.389 162 S HA -0.228 4.242 4.470 -0.000 0.000 0.231 162 S C 1.346 175.905 174.600 -0.067 0.000 1.052 162 S CA 1.557 59.741 58.200 -0.027 0.000 1.053 162 S CB -0.682 62.514 63.200 -0.007 0.000 0.886 162 S HN 0.544 nan 8.310 nan 0.000 0.456 163 S N 1.838 117.501 115.700 -0.061 0.000 2.870 163 S HA 0.444 4.914 4.470 -0.000 0.000 0.334 163 S C 0.756 175.280 174.600 -0.127 0.000 1.115 163 S CA -0.086 58.068 58.200 -0.076 0.000 1.570 163 S CB -1.183 61.985 63.200 -0.054 0.000 1.405 163 S HN 1.784 nan 8.310 nan 0.000 0.605 164 G N 0.446 109.143 108.800 -0.172 0.000 2.940 164 G HA2 0.096 4.056 3.960 -0.000 0.000 0.273 164 G HA3 0.096 4.056 3.960 -0.000 0.000 0.273 164 G C -0.609 174.063 174.900 -0.381 0.000 1.030 164 G CA -0.337 44.596 45.100 -0.279 0.000 1.066 164 G HN 1.858 nan 8.290 nan 0.000 0.466 165 V N 4.334 123.941 119.914 -0.512 0.000 2.915 165 V HA 0.642 4.762 4.120 -0.000 0.000 0.282 165 V C -1.523 174.299 176.094 -0.453 0.000 1.445 165 V CA -1.084 60.944 62.300 -0.453 0.000 0.953 165 V CB 2.043 33.725 31.823 -0.236 0.000 1.140 165 V HN 0.965 nan 8.190 nan 0.000 0.440 166 H N 3.716 122.669 119.070 -0.195 0.000 2.953 166 H HA 0.454 5.009 4.556 -0.000 0.000 0.290 166 H C -0.375 174.744 175.328 -0.349 0.000 1.113 166 H CA -0.382 55.462 56.048 -0.339 0.000 1.454 166 H CB 1.669 31.138 29.762 -0.488 0.000 1.525 166 H HN 0.596 nan 8.280 nan 0.000 0.505 167 T N 4.881 119.378 114.554 -0.096 0.000 2.727 167 T HA 0.241 4.591 4.350 -0.000 0.000 0.298 167 T C 0.583 175.229 174.700 -0.091 0.000 0.942 167 T CA -0.261 61.839 62.100 -0.002 0.000 0.997 167 T CB -0.200 68.704 68.868 0.060 0.000 0.917 167 T HN 0.150 nan 8.240 nan 0.000 0.487 168 F N 3.671 123.683 119.950 0.105 0.000 2.375 168 F HA 0.402 4.929 4.527 -0.000 0.000 0.313 168 F C -1.552 174.288 175.800 0.066 0.000 1.176 168 F CA -2.280 55.764 58.000 0.073 0.000 1.142 168 F CB -0.091 38.951 39.000 0.070 0.000 1.275 168 F HN 0.336 nan 8.300 nan 0.000 0.544 169 P HA 0.238 nan 4.420 nan 0.000 0.271 169 P C -1.031 176.371 177.300 0.170 0.000 1.218 169 P CA -0.422 62.778 63.100 0.167 0.000 0.780 169 P CB 0.501 32.280 31.700 0.133 0.000 0.901 170 A N 2.306 125.203 122.820 0.127 0.000 2.448 170 A HA 0.421 4.741 4.320 -0.000 0.000 0.239 170 A C -0.275 177.439 177.584 0.216 0.000 1.080 170 A CA 0.030 52.169 52.037 0.169 0.000 0.779 170 A CB -0.029 18.982 19.000 0.019 0.000 1.026 170 A HN 0.379 nan 8.150 nan 0.000 0.499 171 V N 1.859 121.949 119.914 0.293 0.000 2.638 171 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 171 V C -0.767 175.443 176.094 0.194 0.000 1.052 171 V CA -0.673 61.763 62.300 0.227 0.000 0.885 171 V CB 1.368 33.265 31.823 0.123 0.000 0.999 171 V HN 0.804 nan 8.190 nan 0.000 0.424 172 L N 5.142 126.420 121.223 0.092 0.000 2.282 172 L HA 0.721 5.061 4.340 -0.000 0.000 0.288 172 L C -0.211 176.597 176.870 -0.104 0.000 1.033 172 L CA 0.209 54.952 54.840 -0.162 0.000 0.807 172 L CB 1.225 43.163 42.059 -0.201 0.000 1.209 172 L HN 0.956 nan 8.230 nan 0.000 0.423 173 Q N 2.662 122.379 119.800 -0.139 0.000 2.313 173 Q HA 0.389 4.729 4.340 -0.000 0.000 0.260 173 Q C -0.764 175.180 176.000 -0.094 0.000 0.972 173 Q CA -0.483 55.272 55.803 -0.081 0.000 0.886 173 Q CB 1.093 29.805 28.738 -0.044 0.000 1.373 173 Q HN 0.570 nan 8.270 nan 0.000 0.416 174 S N 2.318 117.970 115.700 -0.079 0.000 3.524 174 S HA -0.179 4.291 4.470 -0.000 0.000 0.377 174 S C -0.555 173.976 174.600 -0.116 0.000 0.949 174 S CA 1.254 59.404 58.200 -0.082 0.000 1.264 174 S CB -1.662 61.499 63.200 -0.064 0.000 0.918 174 S HN 0.989 nan 8.310 nan 0.000 0.517 175 D N -0.502 119.821 120.400 -0.129 0.000 2.755 175 D HA -0.202 4.437 4.640 -0.000 0.000 0.227 175 D C -0.141 176.075 176.300 -0.139 0.000 1.211 175 D CA 1.184 55.097 54.000 -0.145 0.000 0.663 175 D CB -1.233 39.397 40.800 -0.282 0.000 0.983 175 D HN 0.707 nan 8.370 nan 0.000 0.407 176 L N 0.068 121.196 121.223 -0.158 0.000 2.588 176 L HA 0.287 4.627 4.340 -0.000 0.000 0.263 176 L C -0.719 175.975 176.870 -0.295 0.000 0.935 176 L CA -0.973 53.788 54.840 -0.133 0.000 0.891 176 L CB 1.426 43.447 42.059 -0.064 0.000 1.318 176 L HN -0.109 nan 8.230 nan 0.000 0.409 177 Y N 1.030 121.135 120.300 -0.326 0.000 2.352 177 Y HA 0.584 5.134 4.550 -0.000 0.000 0.326 177 Y C 0.433 176.250 175.900 -0.137 0.000 1.166 177 Y CA -0.258 57.583 58.100 -0.431 0.000 1.182 177 Y CB 2.128 39.977 38.460 -1.018 0.000 1.216 177 Y HN 0.349 nan 8.280 nan 0.000 0.474 178 T N 5.024 119.743 114.554 0.275 0.000 3.109 178 T HA 0.610 4.960 4.350 -0.000 0.000 0.311 178 T C -1.172 173.694 174.700 0.277 0.000 1.011 178 T CA -0.740 61.540 62.100 0.301 0.000 1.026 178 T CB 0.504 69.474 68.868 0.171 0.000 1.047 178 T HN 0.600 nan 8.240 nan 0.000 0.448 179 L N -0.104 121.292 121.223 0.289 0.000 2.403 179 L HA 1.062 5.402 4.340 -0.000 0.000 0.253 179 L C -0.824 176.162 176.870 0.193 0.000 1.045 179 L CA -0.799 54.175 54.840 0.224 0.000 0.845 179 L CB 2.313 44.515 42.059 0.239 0.000 1.447 179 L HN 0.551 nan 8.230 nan 0.000 0.411 180 S N -0.090 115.742 115.700 0.219 0.000 2.595 180 S HA 0.762 5.231 4.470 -0.000 0.000 0.281 180 S C -1.370 173.464 174.600 0.391 0.000 1.117 180 S CA -0.358 57.987 58.200 0.242 0.000 0.873 180 S CB 2.009 65.316 63.200 0.179 0.000 1.108 180 S HN 0.970 nan 8.310 nan 0.000 0.477 181 S N 1.724 117.644 115.700 0.367 0.000 2.557 181 S HA 0.764 5.234 4.470 -0.000 0.000 0.291 181 S C -0.564 174.318 174.600 0.469 0.000 1.116 181 S CA -0.424 58.032 58.200 0.426 0.000 0.992 181 S CB 1.056 64.506 63.200 0.417 0.000 1.028 181 S HN 0.934 nan 8.310 nan 0.000 0.484 182 S N 2.723 118.587 115.700 0.274 0.000 2.759 182 S HA 0.919 5.388 4.470 -0.000 0.000 0.310 182 S C -0.614 173.762 174.600 -0.373 0.000 1.123 182 S CA -0.817 57.388 58.200 0.008 0.000 0.959 182 S CB 1.518 64.771 63.200 0.089 0.000 1.172 182 S HN 1.480 nan 8.310 nan 0.000 0.539 183 V N 0.530 120.108 119.914 -0.560 0.000 2.903 183 V HA 0.538 4.658 4.120 -0.000 0.000 0.289 183 V C -1.614 174.174 176.094 -0.510 0.000 1.355 183 V CA -0.148 61.715 62.300 -0.728 0.000 0.953 183 V CB 1.786 32.792 31.823 -1.361 0.000 1.102 183 V HN 1.173 nan 8.190 nan 0.000 0.435 184 T N 6.085 120.409 114.554 -0.383 0.000 2.829 184 T HA 0.815 5.164 4.350 -0.000 0.000 0.280 184 T C -0.455 174.118 174.700 -0.211 0.000 0.999 184 T CA -0.207 61.737 62.100 -0.259 0.000 0.983 184 T CB 1.514 70.270 68.868 -0.187 0.000 0.968 184 T HN 1.428 nan 8.240 nan 0.000 0.446 185 V N 0.338 120.157 119.914 -0.159 0.000 3.181 185 V HA 0.818 4.938 4.120 -0.000 0.000 0.308 185 V C -3.078 172.996 176.094 -0.033 0.000 1.214 185 V CA -3.352 58.892 62.300 -0.093 0.000 1.053 185 V CB 1.760 33.535 31.823 -0.079 0.000 1.069 185 V HN 0.515 nan 8.190 nan 0.000 0.441 186 P HA 0.121 nan 4.420 nan 0.000 0.265 186 P C 1.019 178.354 177.300 0.057 0.000 1.193 186 P CA 0.741 63.852 63.100 0.019 0.000 0.765 186 P CB 1.145 32.856 31.700 0.018 0.000 0.823 187 S N 2.797 118.532 115.700 0.059 0.000 2.383 187 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 187 S C 1.727 176.389 174.600 0.104 0.000 1.030 187 S CA 2.007 60.264 58.200 0.096 0.000 1.002 187 S CB -1.029 62.212 63.200 0.069 0.000 0.829 187 S HN 0.525 nan 8.310 nan 0.000 0.467 188 S N -0.227 115.511 115.700 0.063 0.000 2.406 188 S HA -0.057 4.412 4.470 -0.000 0.000 0.228 188 S C 2.011 176.640 174.600 0.049 0.000 1.020 188 S CA 1.426 59.651 58.200 0.042 0.000 0.965 188 S CB -1.355 61.860 63.200 0.025 0.000 0.798 188 S HN 0.612 nan 8.310 nan 0.000 0.488 189 T N 0.700 115.299 114.554 0.073 0.000 2.812 189 T HA -0.065 4.284 4.350 -0.000 0.000 0.264 189 T C 1.279 176.071 174.700 0.153 0.000 1.042 189 T CA 1.252 63.403 62.100 0.085 0.000 1.140 189 T CB -0.497 68.416 68.868 0.075 0.000 0.870 189 T HN 0.633 nan 8.240 nan 0.000 0.445 190 W N 3.510 124.806 121.300 -0.006 0.000 2.248 190 W HA -0.088 4.572 4.660 -0.001 0.000 0.328 190 W C -1.478 175.047 176.519 0.010 0.000 1.251 190 W CA 1.771 59.116 57.345 -0.000 0.000 1.178 190 W CB -1.943 27.516 29.460 -0.002 0.000 1.167 190 W HN 0.223 nan 8.180 nan 0.000 0.460 191 P HA -0.173 nan 4.420 nan 0.000 0.218 191 P C 1.796 178.906 177.300 -0.316 0.000 1.146 191 P CA 3.024 65.663 63.100 -0.769 0.000 0.813 191 P CB -0.435 30.899 31.700 -0.609 0.000 0.778 192 S N -0.543 115.077 115.700 -0.134 0.000 2.329 192 S HA -0.082 4.388 4.470 -0.000 0.000 0.215 192 S C 1.020 175.609 174.600 -0.018 0.000 1.031 192 S CA 0.723 58.887 58.200 -0.060 0.000 0.985 192 S CB -0.963 62.226 63.200 -0.018 0.000 0.917 192 S HN 0.233 nan 8.310 nan 0.000 0.441 193 E N 0.656 120.878 120.200 0.037 0.000 2.312 193 E HA 0.387 4.737 4.350 -0.000 0.000 0.259 193 E C -0.120 176.556 176.600 0.127 0.000 1.122 193 E CA -0.337 56.107 56.400 0.073 0.000 0.922 193 E CB 0.505 30.256 29.700 0.085 0.000 1.109 193 E HN 0.172 nan 8.360 nan 0.000 0.442 194 T N -0.099 114.529 114.554 0.124 0.000 2.828 194 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 194 T C -0.997 173.831 174.700 0.214 0.000 1.019 194 T CA -0.485 61.710 62.100 0.159 0.000 1.031 194 T CB 0.713 69.646 68.868 0.108 0.000 1.001 194 T HN 0.156 nan 8.240 nan 0.000 0.531 195 V N 3.716 123.776 119.914 0.245 0.000 2.663 195 V HA 0.486 4.605 4.120 -0.000 0.000 0.286 195 V C -1.078 175.162 176.094 0.242 0.000 1.085 195 V CA -0.373 62.077 62.300 0.249 0.000 0.916 195 V CB 1.763 33.724 31.823 0.230 0.000 1.039 195 V HN 1.076 nan 8.190 nan 0.000 0.453 196 T N 5.372 120.047 114.554 0.201 0.000 2.809 196 T HA 0.326 4.676 4.350 -0.000 0.000 0.284 196 T C -0.352 174.338 174.700 -0.017 0.000 0.992 196 T CA -0.312 61.841 62.100 0.088 0.000 0.957 196 T CB 1.140 70.033 68.868 0.041 0.000 0.942 196 T HN 0.935 nan 8.240 nan 0.000 0.439 197 c N 5.714 124.128 118.600 -0.310 0.000 2.373 197 c HA 0.604 5.173 4.570 -0.000 0.000 0.354 197 c C -0.034 173.733 174.090 -0.538 0.000 1.249 197 c CA -0.925 54.844 56.329 -0.933 0.000 1.784 197 c CB -1.964 39.481 42.510 -1.775 0.000 2.408 197 c HN 0.931 nan 8.230 nan 0.000 0.542 198 N N 4.500 122.942 118.700 -0.429 0.000 2.408 198 N HA 0.628 5.368 4.740 -0.000 0.000 0.280 198 N C -1.194 174.168 175.510 -0.247 0.000 1.002 198 N CA -0.682 52.215 53.050 -0.256 0.000 0.907 198 N CB 1.620 40.019 38.487 -0.147 0.000 1.161 198 N HN 0.423 nan 8.380 nan 0.000 0.488 199 V N 0.418 120.212 119.914 -0.200 0.000 2.555 199 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 199 V C -0.340 175.688 176.094 -0.109 0.000 1.038 199 V CA -0.829 61.367 62.300 -0.174 0.000 0.887 199 V CB 1.273 32.978 31.823 -0.196 0.000 0.991 199 V HN 0.955 nan 8.190 nan 0.000 0.434 200 A N 3.156 125.927 122.820 -0.082 0.000 2.343 200 A HA 0.711 5.031 4.320 -0.000 0.000 0.308 200 A C -0.805 176.787 177.584 0.014 0.000 1.092 200 A CA -0.458 51.559 52.037 -0.034 0.000 0.751 200 A CB 0.929 19.908 19.000 -0.035 0.000 1.203 200 A HN 0.986 nan 8.150 nan 0.000 0.452 201 H N 4.888 123.912 119.070 -0.077 0.000 2.917 201 H HA 0.323 4.879 4.556 -0.000 0.000 0.279 201 H C -2.551 172.773 175.328 -0.006 0.000 1.211 201 H CA -1.702 54.312 56.048 -0.057 0.000 1.534 201 H CB 1.877 31.592 29.762 -0.078 0.000 1.581 201 H HN 0.387 nan 8.280 nan 0.000 0.510 202 P HA 0.042 nan 4.420 nan 0.000 0.229 202 P C 1.347 178.509 177.300 -0.230 0.000 1.160 202 P CA 0.832 63.828 63.100 -0.173 0.000 0.777 202 P CB 0.229 31.873 31.700 -0.093 0.000 0.814 203 A N 0.493 123.056 122.820 -0.428 0.000 2.019 203 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 203 A C 1.977 179.458 177.584 -0.171 0.000 1.164 203 A CA 2.038 53.905 52.037 -0.283 0.000 0.644 203 A CB -1.118 17.720 19.000 -0.270 0.000 0.805 203 A HN 0.345 nan 8.150 nan 0.000 0.449 204 S N -1.833 113.734 115.700 -0.221 0.000 2.663 204 S HA 0.281 4.751 4.470 -0.000 0.000 0.243 204 S C 0.386 174.985 174.600 -0.001 0.000 1.009 204 S CA 0.612 58.811 58.200 -0.002 0.000 0.988 204 S CB -0.486 62.820 63.200 0.176 0.000 0.896 204 S HN 0.795 nan 8.310 nan 0.000 0.502 205 S N 0.947 116.616 115.700 -0.052 0.000 3.427 205 S HA -0.143 4.327 4.470 -0.000 0.000 0.373 205 S C -0.032 174.568 174.600 -0.000 0.000 0.973 205 S CA 1.034 59.217 58.200 -0.027 0.000 1.218 205 S CB -2.339 60.852 63.200 -0.016 0.000 0.912 205 S HN 0.739 nan 8.310 nan 0.000 0.483 206 T N 1.964 116.529 114.554 0.019 0.000 2.833 206 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 206 T C -0.116 174.598 174.700 0.024 0.000 1.015 206 T CA -0.754 61.369 62.100 0.038 0.000 0.963 206 T CB 1.117 70.039 68.868 0.089 0.000 0.955 206 T HN 0.280 nan 8.240 nan 0.000 0.449 207 K N 2.252 122.651 120.400 -0.003 0.000 2.182 207 K HA 0.783 5.103 4.320 -0.000 0.000 0.262 207 K C -0.847 175.731 176.600 -0.037 0.000 0.957 207 K CA -0.819 55.454 56.287 -0.023 0.000 0.842 207 K CB 2.211 34.696 32.500 -0.026 0.000 1.099 207 K HN 0.243 nan 8.250 nan 0.000 0.438 208 V N 1.789 121.666 119.914 -0.062 0.000 2.914 208 V HA 0.368 4.488 4.120 -0.000 0.000 0.314 208 V C -1.134 174.903 176.094 -0.096 0.000 1.084 208 V CA -0.793 61.461 62.300 -0.078 0.000 0.963 208 V CB 2.290 34.055 31.823 -0.096 0.000 1.025 208 V HN 0.737 nan 8.190 nan 0.000 0.432 209 D N 2.522 122.869 120.400 -0.088 0.000 2.686 209 D HA 0.424 5.064 4.640 -0.000 0.000 0.249 209 D C -0.848 175.402 176.300 -0.082 0.000 1.260 209 D CA -0.368 53.579 54.000 -0.089 0.000 0.910 209 D CB 2.000 42.766 40.800 -0.057 0.000 1.323 209 D HN 0.480 nan 8.370 nan 0.000 0.561 210 K N 2.501 122.838 120.400 -0.105 0.000 2.616 210 K HA 0.228 4.548 4.320 -0.000 0.000 0.241 210 K C -0.308 176.265 176.600 -0.044 0.000 0.961 210 K CA -0.877 55.365 56.287 -0.075 0.000 0.942 210 K CB 0.995 33.437 32.500 -0.097 0.000 1.153 210 K HN 0.241 nan 8.250 nan 0.000 0.452 211 K N 4.884 125.292 120.400 0.014 0.000 2.237 211 K HA 0.207 4.527 4.320 -0.000 0.000 0.270 211 K C -0.238 176.437 176.600 0.124 0.000 1.015 211 K CA -0.538 55.795 56.287 0.077 0.000 0.949 211 K CB 0.645 33.200 32.500 0.091 0.000 0.976 211 K HN 0.318 nan 8.250 nan 0.000 0.472 212 I N 3.534 124.223 120.570 0.198 0.000 2.342 212 I HA 0.204 4.373 4.170 -0.000 0.000 0.291 212 I C -0.053 176.306 176.117 0.404 0.000 1.010 212 I CA -0.791 60.655 61.300 0.244 0.000 1.308 212 I CB 0.883 38.995 38.000 0.186 0.000 1.400 212 I HN 0.442 nan 8.210 nan 0.000 0.488 213 V N 7.705 127.826 119.914 0.345 0.000 2.864 213 V HA 0.457 4.577 4.120 -0.000 0.000 0.314 213 V C -2.152 174.154 176.094 0.352 0.000 1.073 213 V CA -1.696 60.799 62.300 0.326 0.000 0.956 213 V CB 2.270 34.193 31.823 0.166 0.000 1.023 213 V HN 0.617 nan 8.190 nan 0.000 0.435 214 P HA 0.144 nan 4.420 nan 0.000 0.267 214 P C -0.335 177.054 177.300 0.149 0.000 1.205 214 P CA -0.287 62.938 63.100 0.209 0.000 0.765 214 P CB 0.352 32.043 31.700 -0.014 0.000 0.828 215 R N 2.954 123.550 120.500 0.159 0.000 2.537 215 R HA 0.054 4.394 4.340 -0.000 0.000 0.281 215 R C -0.052 176.291 176.300 0.072 0.000 0.988 215 R CA 0.877 57.041 56.100 0.107 0.000 1.077 215 R CB 0.048 30.407 30.300 0.099 0.000 0.932 215 R HN 0.531 nan 8.270 nan 0.000 0.409 216 D N 0.000 120.435 120.400 0.058 0.000 6.856 216 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 216 D CA 0.000 54.024 54.000 0.039 0.000 0.868 216 D CB 0.000 40.820 40.800 0.033 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683