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 2vir_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFLLI SNGVHWVRQP PGKGLEWLGV DATA SEQUENCE IWAGGNTNYN SALMSRVSIS KDNSKSQVFL KMKSLQTDDT AMYYcARDFY DATA SEQUENCE DYDVFYYAMD YWGQGTSVTV SSAKTTPPSV YPLAPGSAAQ TNSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.933 176.000 -0.111 0.000 1.003 1 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 1 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 2 V N 1.057 120.800 119.914 -0.284 0.000 3.051 2 V HA 0.530 4.651 4.120 0.000 0.000 0.306 2 V C 0.067 176.078 176.094 -0.137 0.000 1.083 2 V CA 0.210 62.328 62.300 -0.304 0.000 1.104 2 V CB 0.895 32.138 31.823 -0.967 0.000 1.027 2 V HN 0.774 nan 8.190 nan 0.000 0.483 3 Q N 1.730 121.548 119.800 0.031 0.000 2.518 3 Q HA 0.536 4.877 4.340 0.000 0.000 0.254 3 Q C -2.418 173.662 176.000 0.134 0.000 0.962 3 Q CA -0.605 55.249 55.803 0.084 0.000 0.982 3 Q CB 1.671 30.442 28.738 0.055 0.000 1.516 3 Q HN 0.599 nan 8.270 nan 0.000 0.426 4 L N 2.821 124.128 121.223 0.141 0.000 2.410 4 L HA 0.634 4.974 4.340 0.000 0.000 0.270 4 L C -1.173 175.763 176.870 0.110 0.000 0.983 4 L CA -0.427 54.484 54.840 0.119 0.000 0.822 4 L CB 2.107 44.233 42.059 0.112 0.000 1.285 4 L HN 0.462 nan 8.230 nan 0.000 0.409 5 K N 1.841 122.295 120.400 0.091 0.000 2.371 5 K HA 0.766 5.086 4.320 0.000 0.000 0.251 5 K C -1.195 175.478 176.600 0.122 0.000 0.934 5 K CA -0.928 55.423 56.287 0.107 0.000 0.798 5 K CB 2.401 34.955 32.500 0.090 0.000 1.204 5 K HN 0.300 nan 8.250 nan 0.000 0.427 6 E N 0.870 121.161 120.200 0.151 0.000 2.183 6 E HA 0.347 4.697 4.350 0.000 0.000 0.271 6 E C -1.276 175.420 176.600 0.160 0.000 0.919 6 E CA -0.693 55.832 56.400 0.207 0.000 0.781 6 E CB 1.901 31.760 29.700 0.265 0.000 1.140 6 E HN 0.561 nan 8.360 nan 0.000 0.402 7 S N 0.727 116.523 115.700 0.160 0.000 2.594 7 S HA 0.893 5.363 4.470 0.000 0.000 0.296 7 S C -0.063 174.592 174.600 0.091 0.000 1.124 7 S CA -0.827 57.438 58.200 0.108 0.000 1.011 7 S CB 1.736 64.993 63.200 0.096 0.000 1.016 7 S HN 0.579 nan 8.310 nan 0.000 0.485 8 G N 1.632 110.463 108.800 0.053 0.000 3.021 8 G HA2 0.735 4.695 3.960 0.000 0.000 0.290 8 G HA3 0.735 4.695 3.960 0.000 0.000 0.290 8 G C -1.989 172.909 174.900 -0.003 0.000 1.291 8 G CA -1.063 44.042 45.100 0.008 0.000 0.834 8 G HN 0.540 nan 8.290 nan 0.000 0.564 9 P HA 0.128 nan 4.420 nan 0.000 0.214 9 P C 1.459 178.762 177.300 0.005 0.000 1.162 9 P CA 2.116 65.205 63.100 -0.018 0.000 0.871 9 P CB 0.269 31.945 31.700 -0.041 0.000 0.783 10 G N -0.146 108.657 108.800 0.005 0.000 2.399 10 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 10 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 10 G C -0.305 174.628 174.900 0.054 0.000 1.096 10 G CA 0.102 45.222 45.100 0.033 0.000 0.650 10 G HN 0.621 nan 8.290 nan 0.000 0.512 11 L N 0.894 122.149 121.223 0.053 0.000 2.528 11 L HA 0.761 5.101 4.340 0.000 0.000 0.267 11 L C -0.431 176.467 176.870 0.047 0.000 0.961 11 L CA -0.857 54.035 54.840 0.086 0.000 0.866 11 L CB 2.066 44.215 42.059 0.149 0.000 1.248 11 L HN 1.284 nan 8.230 nan 0.000 0.404 12 V N 2.379 122.311 119.914 0.030 0.000 2.760 12 V HA 1.017 5.137 4.120 0.000 0.000 0.309 12 V C 0.084 176.175 176.094 -0.005 0.000 1.077 12 V CA -0.313 61.985 62.300 -0.003 0.000 0.910 12 V CB 1.287 33.088 31.823 -0.037 0.000 1.008 12 V HN 1.136 nan 8.190 nan 0.000 0.424 13 A N 4.947 127.755 122.820 -0.020 0.000 2.371 13 A HA 0.805 5.125 4.320 0.000 0.000 0.257 13 A C -2.391 175.175 177.584 -0.031 0.000 1.089 13 A CA -1.549 50.469 52.037 -0.031 0.000 0.794 13 A CB -0.205 18.769 19.000 -0.044 0.000 1.029 13 A HN 0.828 nan 8.150 nan 0.000 0.488 14 P HA 0.107 nan 4.420 nan 0.000 0.264 14 P C -0.178 177.103 177.300 -0.032 0.000 1.183 14 P CA 1.020 64.104 63.100 -0.027 0.000 0.763 14 P CB 0.366 32.050 31.700 -0.026 0.000 0.807 15 S N 1.024 116.704 115.700 -0.032 0.000 3.734 15 S HA -0.103 4.367 4.470 0.000 0.000 0.531 15 S C -0.250 174.327 174.600 -0.039 0.000 0.757 15 S CA 0.418 58.597 58.200 -0.035 0.000 1.388 15 S CB -1.188 61.993 63.200 -0.031 0.000 0.878 15 S HN 0.591 nan 8.310 nan 0.000 0.735 16 Q N -0.463 119.310 119.800 -0.045 0.000 2.765 16 Q HA 0.557 4.897 4.340 0.000 0.000 0.343 16 Q C -1.207 174.755 176.000 -0.062 0.000 0.744 16 Q CA -0.737 55.035 55.803 -0.050 0.000 0.882 16 Q CB 1.441 30.150 28.738 -0.048 0.000 1.276 16 Q HN 0.433 nan 8.270 nan 0.000 0.508 17 S N 0.786 116.442 115.700 -0.073 0.000 2.672 17 S HA 0.473 4.943 4.470 0.000 0.000 0.291 17 S C -1.098 173.434 174.600 -0.114 0.000 1.145 17 S CA -0.520 57.625 58.200 -0.092 0.000 1.013 17 S CB 1.259 64.406 63.200 -0.088 0.000 1.017 17 S HN 0.382 nan 8.310 nan 0.000 0.487 18 L N 3.276 124.411 121.223 -0.146 0.000 2.380 18 L HA 0.556 4.896 4.340 0.000 0.000 0.273 18 L C -0.328 176.415 176.870 -0.213 0.000 1.138 18 L CA 0.766 55.489 54.840 -0.195 0.000 0.832 18 L CB 0.964 42.862 42.059 -0.268 0.000 1.124 18 L HN 0.634 nan 8.230 nan 0.000 0.454 19 S N 6.085 121.665 115.700 -0.199 0.000 2.496 19 S HA 0.501 4.971 4.470 0.000 0.000 0.221 19 S C -0.497 174.012 174.600 -0.152 0.000 1.260 19 S CA -0.626 57.467 58.200 -0.179 0.000 1.181 19 S CB 0.308 63.425 63.200 -0.139 0.000 1.136 19 S HN 0.361 nan 8.310 nan 0.000 0.467 20 I N 1.897 122.333 120.570 -0.222 0.000 2.713 20 I HA 0.520 4.690 4.170 0.000 0.000 0.300 20 I C 0.637 176.799 176.117 0.075 0.000 1.009 20 I CA -0.251 60.975 61.300 -0.124 0.000 1.305 20 I CB 0.937 38.777 38.000 -0.267 0.000 1.430 20 I HN 0.315 nan 8.210 nan 0.000 0.546 21 T N 3.125 117.836 114.554 0.262 0.000 2.921 21 T HA 0.245 4.595 4.350 0.000 0.000 0.297 21 T C -0.950 173.999 174.700 0.416 0.000 1.013 21 T CA -0.313 62.032 62.100 0.408 0.000 0.990 21 T CB 1.542 70.632 68.868 0.369 0.000 1.023 21 T HN 0.755 nan 8.240 nan 0.000 0.447 22 c N 4.373 123.205 118.600 0.386 0.000 2.258 22 c HA 0.596 5.166 4.570 0.000 0.000 0.321 22 c C 0.463 174.579 174.090 0.043 0.000 1.168 22 c CA -0.284 56.142 56.329 0.162 0.000 1.531 22 c CB -1.329 41.124 42.510 -0.095 0.000 2.095 22 c HN 0.904 nan 8.230 nan 0.000 0.449 23 T N 6.183 120.770 114.554 0.054 0.000 2.794 23 T HA 0.345 4.695 4.350 0.000 0.000 0.304 23 T C 0.289 174.977 174.700 -0.020 0.000 0.973 23 T CA -0.098 62.007 62.100 0.008 0.000 0.972 23 T CB 0.208 69.101 68.868 0.042 0.000 0.952 23 T HN 0.862 nan 8.240 nan 0.000 0.509 24 V N 2.184 122.041 119.914 -0.095 0.000 2.686 24 V HA 0.832 4.952 4.120 0.000 0.000 0.295 24 V C 0.021 176.006 176.094 -0.183 0.000 1.057 24 V CA -0.451 61.775 62.300 -0.123 0.000 1.012 24 V CB 1.612 33.261 31.823 -0.290 0.000 1.006 24 V HN 0.686 nan 8.190 nan 0.000 0.477 25 S N 1.904 117.553 115.700 -0.084 0.000 2.549 25 S HA 0.812 5.282 4.470 0.000 0.000 0.280 25 S C 0.647 175.259 174.600 0.020 0.000 1.109 25 S CA 0.141 58.302 58.200 -0.065 0.000 0.905 25 S CB 1.443 64.634 63.200 -0.014 0.000 1.081 25 S HN 2.291 nan 8.310 nan 0.000 0.477 26 G N 1.177 109.978 108.800 0.001 0.000 2.143 26 G HA2 -0.190 3.770 3.960 0.000 0.000 0.249 26 G HA3 -0.190 3.770 3.960 0.000 0.000 0.249 26 G C -0.205 174.811 174.900 0.193 0.000 0.981 26 G CA 0.784 45.925 45.100 0.067 0.000 0.665 26 G HN 1.446 nan 8.290 nan 0.000 0.528 27 F N -2.401 117.526 119.950 -0.038 0.000 2.770 27 F HA 0.739 5.266 4.527 0.000 0.000 0.313 27 F C -1.162 174.635 175.800 -0.005 0.000 1.154 27 F CA -1.952 56.038 58.000 -0.016 0.000 0.923 27 F CB 0.721 39.712 39.000 -0.015 0.000 1.301 27 F HN 0.078 nan 8.300 nan 0.000 0.449 28 L N 2.889 124.154 121.223 0.071 0.000 2.331 28 L HA 0.460 4.800 4.340 0.000 0.000 0.275 28 L C 0.737 177.585 176.870 -0.037 0.000 1.022 28 L CA -1.047 53.732 54.840 -0.102 0.000 0.812 28 L CB 1.887 43.949 42.059 0.006 0.000 1.257 28 L HN 0.852 nan 8.230 nan 0.000 0.435 29 L N 2.555 123.696 121.223 -0.136 0.000 2.362 29 L HA -0.131 4.209 4.340 0.000 0.000 0.219 29 L C 2.057 178.975 176.870 0.079 0.000 1.134 29 L CA 1.006 55.838 54.840 -0.013 0.000 0.807 29 L CB -0.184 41.825 42.059 -0.083 0.000 0.927 29 L HN 0.672 nan 8.230 nan 0.000 0.447 30 I N -5.016 115.592 120.570 0.064 0.000 3.578 30 I HA 0.010 4.180 4.170 0.000 0.000 0.295 30 I C 1.742 177.928 176.117 0.115 0.000 1.280 30 I CA 0.535 61.881 61.300 0.078 0.000 1.347 30 I CB -0.055 37.973 38.000 0.047 0.000 1.051 30 I HN 0.021 nan 8.210 nan 0.000 0.460 31 S N 0.702 116.499 115.700 0.163 0.000 2.483 31 S HA 0.230 4.700 4.470 0.000 0.000 0.221 31 S C 0.556 175.297 174.600 0.235 0.000 1.030 31 S CA -0.089 58.229 58.200 0.196 0.000 0.925 31 S CB -0.039 63.297 63.200 0.225 0.000 0.795 31 S HN 0.534 nan 8.310 nan 0.000 0.511 32 N N -0.229 118.643 118.700 0.287 0.000 2.774 32 N HA 0.463 5.203 4.740 0.000 0.000 0.264 32 N C -0.603 175.064 175.510 0.262 0.000 1.415 32 N CA -0.538 52.672 53.050 0.266 0.000 0.815 32 N CB 1.571 40.179 38.487 0.202 0.000 1.514 32 N HN 0.222 nan 8.380 nan 0.000 0.523 33 G N -0.398 108.532 108.800 0.217 0.000 2.491 33 G HA2 0.606 4.566 3.960 0.000 0.000 0.327 33 G HA3 0.606 4.566 3.960 0.000 0.000 0.327 33 G C -0.951 173.944 174.900 -0.009 0.000 1.189 33 G CA -0.335 44.821 45.100 0.094 0.000 0.956 33 G HN 0.247 nan 8.290 nan 0.000 0.491 34 V N 1.057 120.868 119.914 -0.172 0.000 2.638 34 V HA 0.404 4.524 4.120 0.000 0.000 0.306 34 V C -0.741 175.109 176.094 -0.407 0.000 1.052 34 V CA -0.836 61.343 62.300 -0.203 0.000 0.885 34 V CB 1.629 33.362 31.823 -0.150 0.000 0.999 34 V HN 0.751 nan 8.190 nan 0.000 0.424 35 H N 1.846 120.696 119.070 -0.367 0.000 2.567 35 H HA 0.430 4.986 4.556 0.000 0.000 0.345 35 H C -1.470 173.541 175.328 -0.529 0.000 1.169 35 H CA -0.445 55.389 56.048 -0.357 0.000 1.227 35 H CB 2.093 31.740 29.762 -0.192 0.000 1.607 35 H HN 0.621 nan 8.280 nan 0.000 0.534 36 W N 1.217 122.417 121.300 -0.167 0.000 2.600 36 W HA 0.447 5.107 4.660 0.000 0.000 0.325 36 W C -0.922 175.528 176.519 -0.115 0.000 1.034 36 W CA -0.474 56.811 57.345 -0.100 0.000 1.226 36 W CB 1.601 31.007 29.460 -0.091 0.000 1.379 36 W HN 0.119 nan 8.180 nan 0.000 0.466 37 V N 4.579 124.673 119.914 0.300 0.000 2.588 37 V HA 0.567 4.688 4.120 0.000 0.000 0.304 37 V C -0.437 175.848 176.094 0.319 0.000 1.042 37 V CA -1.210 61.283 62.300 0.321 0.000 0.877 37 V CB 1.830 33.952 31.823 0.498 0.000 0.996 37 V HN 0.553 nan 8.190 nan 0.000 0.425 38 R N 3.207 123.766 120.500 0.099 0.000 2.637 38 R HA 0.740 5.080 4.340 0.000 0.000 0.291 38 R C -0.693 175.591 176.300 -0.027 0.000 0.963 38 R CA -0.762 55.216 56.100 -0.205 0.000 0.901 38 R CB 1.873 31.732 30.300 -0.735 0.000 1.160 38 R HN 0.624 nan 8.270 nan 0.000 0.457 39 Q N 3.608 123.403 119.800 -0.008 0.000 2.523 39 Q HA 0.323 4.663 4.340 0.000 0.000 0.251 39 Q C -2.293 173.719 176.000 0.020 0.000 1.033 39 Q CA -2.431 53.415 55.803 0.072 0.000 0.746 39 Q CB 1.760 30.628 28.738 0.215 0.000 1.189 39 Q HN 0.537 nan 8.270 nan 0.000 0.508 40 P HA 0.102 nan 4.420 nan 0.000 0.271 40 P C -2.588 174.738 177.300 0.043 0.000 1.218 40 P CA -1.135 61.980 63.100 0.025 0.000 0.780 40 P CB 0.220 31.938 31.700 0.029 0.000 0.901 41 P HA -0.111 nan 4.420 nan 0.000 0.256 41 P C 0.818 178.145 177.300 0.045 0.000 1.173 41 P CA 1.254 64.385 63.100 0.053 0.000 0.768 41 P CB -0.583 31.155 31.700 0.063 0.000 0.758 42 G N 2.129 110.953 108.800 0.040 0.000 2.295 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 42 G C -0.066 174.852 174.900 0.029 0.000 1.055 42 G CA 0.516 45.635 45.100 0.032 0.000 0.922 42 G HN 0.612 nan 8.290 nan 0.000 0.503 43 K N -1.341 119.077 120.400 0.031 0.000 2.213 43 K HA 0.778 5.098 4.320 0.000 0.000 0.254 43 K C 1.050 177.667 176.600 0.028 0.000 1.062 43 K CA -0.024 56.281 56.287 0.030 0.000 0.884 43 K CB 0.774 33.295 32.500 0.034 0.000 1.437 43 K HN 0.433 nan 8.250 nan 0.000 0.464 44 G N 0.033 108.851 108.800 0.030 0.000 2.525 44 G HA2 0.455 4.415 3.960 0.000 0.000 0.287 44 G HA3 0.455 4.415 3.960 0.000 0.000 0.287 44 G C -0.723 174.205 174.900 0.046 0.000 1.350 44 G CA -0.677 44.441 45.100 0.029 0.000 1.039 44 G HN 0.314 nan 8.290 nan 0.000 0.513 45 L N -0.402 120.854 121.223 0.056 0.000 2.399 45 L HA 0.440 4.780 4.340 0.000 0.000 0.266 45 L C 0.349 177.295 176.870 0.127 0.000 1.114 45 L CA -0.238 54.662 54.840 0.100 0.000 0.804 45 L CB 1.333 43.461 42.059 0.114 0.000 1.146 45 L HN 0.474 nan 8.230 nan 0.000 0.451 46 E N 0.818 121.109 120.200 0.151 0.000 2.234 46 E HA 0.160 4.510 4.350 0.000 0.000 0.266 46 E C -1.838 174.913 176.600 0.253 0.000 0.877 46 E CA -0.744 55.759 56.400 0.172 0.000 0.758 46 E CB 1.857 31.619 29.700 0.103 0.000 1.170 46 E HN 0.435 nan 8.360 nan 0.000 0.415 47 W N 6.516 127.883 121.300 0.112 0.000 2.332 47 W HA 0.251 4.911 4.660 0.000 0.000 0.306 47 W C -0.121 176.491 176.519 0.155 0.000 1.149 47 W CA -0.269 57.159 57.345 0.138 0.000 1.271 47 W CB 0.447 29.972 29.460 0.107 0.000 1.243 47 W HN 0.650 nan 8.180 nan 0.000 0.459 48 L N 5.313 126.408 121.223 -0.212 0.000 2.127 48 L HA 0.349 4.689 4.340 0.000 0.000 0.203 48 L C 1.426 178.073 176.870 -0.371 0.000 1.080 48 L CA 1.030 55.767 54.840 -0.171 0.000 0.768 48 L CB -0.785 41.258 42.059 -0.027 0.000 0.924 48 L HN 0.629 nan 8.230 nan 0.000 0.444 49 G N -1.349 106.906 108.800 -0.909 0.000 2.317 49 G HA2 0.370 4.330 3.960 0.000 0.000 0.293 49 G HA3 0.370 4.330 3.960 0.000 0.000 0.293 49 G C -2.152 172.241 174.900 -0.844 0.000 1.287 49 G CA -0.037 44.551 45.100 -0.853 0.000 0.850 49 G HN -0.200 nan 8.290 nan 0.000 0.515 50 V N -0.137 119.461 119.914 -0.527 0.000 2.969 50 V HA 0.771 4.891 4.120 0.000 0.000 0.304 50 V C -1.396 174.314 176.094 -0.640 0.000 1.192 50 V CA -0.810 61.126 62.300 -0.607 0.000 0.962 50 V CB 1.783 33.065 31.823 -0.901 0.000 1.045 50 V HN 1.151 nan 8.190 nan 0.000 0.428 51 I N 5.891 126.155 120.570 -0.510 0.000 2.362 51 I HA 0.532 4.702 4.170 0.000 0.000 0.289 51 I C -0.580 175.330 176.117 -0.345 0.000 0.994 51 I CA -0.435 60.660 61.300 -0.342 0.000 1.158 51 I CB 0.944 38.884 38.000 -0.099 0.000 1.315 51 I HN 0.801 nan 8.210 nan 0.000 0.451 52 W N 5.041 126.301 121.300 -0.067 0.000 2.086 52 W HA 0.434 5.094 4.660 0.000 0.000 0.355 52 W C 1.551 178.064 176.519 -0.010 0.000 1.313 52 W CA -0.315 57.005 57.345 -0.041 0.000 1.358 52 W CB 0.597 30.038 29.460 -0.032 0.000 1.166 52 W HN 0.572 nan 8.180 nan 0.000 0.630 53 A N 0.904 123.922 122.820 0.330 0.000 1.972 53 A HA -0.060 4.260 4.320 0.000 0.000 0.219 53 A C 1.988 179.658 177.584 0.144 0.000 1.169 53 A CA 1.820 53.972 52.037 0.192 0.000 0.635 53 A CB -1.329 17.776 19.000 0.175 0.000 0.810 53 A HN 0.864 nan 8.150 nan 0.000 0.446 54 G N -2.232 106.661 108.800 0.154 0.000 2.956 54 G HA2 0.340 4.300 3.960 0.000 0.000 0.207 54 G HA3 0.340 4.300 3.960 0.000 0.000 0.207 54 G C 1.240 176.202 174.900 0.104 0.000 1.162 54 G CA 0.699 45.857 45.100 0.096 0.000 0.796 54 G HN 1.617 nan 8.290 nan 0.000 0.527 55 G N 0.464 109.343 108.800 0.132 0.000 2.320 55 G HA2 -0.333 3.627 3.960 0.000 0.000 0.242 55 G HA3 -0.333 3.627 3.960 0.000 0.000 0.242 55 G C 0.605 175.573 174.900 0.113 0.000 1.033 55 G CA 0.195 45.355 45.100 0.101 0.000 0.620 55 G HN 0.912 nan 8.290 nan 0.000 0.517 56 N N 1.627 120.425 118.700 0.164 0.000 2.453 56 N HA 0.468 5.208 4.740 0.000 0.000 0.253 56 N C 0.208 175.842 175.510 0.206 0.000 1.252 56 N CA 1.017 54.169 53.050 0.169 0.000 0.917 56 N CB 0.768 39.358 38.487 0.171 0.000 1.117 56 N HN 0.813 nan 8.380 nan 0.000 0.442 57 T N -2.124 112.435 114.554 0.008 0.000 2.926 57 T HA 0.563 4.913 4.350 0.000 0.000 0.289 57 T C -0.674 173.837 174.700 -0.315 0.000 1.054 57 T CA -1.047 60.878 62.100 -0.291 0.000 1.015 57 T CB 1.089 69.624 68.868 -0.555 0.000 1.167 57 T HN 0.610 nan 8.240 nan 0.000 0.526 58 N N 0.189 118.609 118.700 -0.468 0.000 2.500 58 N HA 0.486 5.226 4.740 0.000 0.000 0.291 58 N C -1.825 173.570 175.510 -0.192 0.000 1.092 58 N CA -0.621 52.340 53.050 -0.149 0.000 0.890 58 N CB 1.488 40.112 38.487 0.229 0.000 1.466 58 N HN 0.507 nan 8.380 nan 0.000 0.507 59 Y N 0.365 120.742 120.300 0.129 0.000 2.534 59 Y HA 0.363 4.913 4.550 0.000 0.000 0.329 59 Y C 0.563 176.595 175.900 0.220 0.000 1.154 59 Y CA -1.262 56.870 58.100 0.053 0.000 1.192 59 Y CB 0.638 39.107 38.460 0.016 0.000 1.275 59 Y HN 0.461 nan 8.280 nan 0.000 0.491 60 N N 0.442 119.358 118.700 0.360 0.000 2.431 60 N HA -0.023 4.718 4.740 0.000 0.000 0.265 60 N C 0.840 176.502 175.510 0.254 0.000 1.184 60 N CA 0.683 53.968 53.050 0.392 0.000 0.943 60 N CB 0.890 39.574 38.487 0.328 0.000 1.080 60 N HN 0.696 nan 8.380 nan 0.000 0.477 61 S N 3.791 119.631 115.700 0.233 0.000 2.393 61 S HA -0.347 4.123 4.470 0.000 0.000 0.234 61 S C 1.813 176.484 174.600 0.119 0.000 1.064 61 S CA 1.500 59.797 58.200 0.161 0.000 1.088 61 S CB -1.058 62.221 63.200 0.132 0.000 0.939 61 S HN 0.727 nan 8.310 nan 0.000 0.448 62 A N 2.336 125.224 122.820 0.113 0.000 1.829 62 A HA 0.071 4.391 4.320 0.000 0.000 0.216 62 A C 2.170 179.789 177.584 0.059 0.000 1.207 62 A CA 1.792 53.877 52.037 0.081 0.000 0.622 62 A CB -1.100 17.950 19.000 0.083 0.000 0.846 62 A HN 0.461 nan 8.150 nan 0.000 0.447 63 L N 0.769 122.026 121.223 0.056 0.000 2.549 63 L HA -0.112 4.228 4.340 0.000 0.000 0.229 63 L C 2.536 179.387 176.870 -0.031 0.000 1.158 63 L CA 1.637 56.485 54.840 0.014 0.000 0.842 63 L CB -1.136 40.931 42.059 0.013 0.000 0.952 63 L HN 0.701 nan 8.230 nan 0.000 0.452 64 M N -1.022 118.582 119.600 0.007 0.000 2.143 64 M HA -0.260 4.220 4.480 0.000 0.000 0.258 64 M C 2.221 178.471 176.300 -0.082 0.000 1.071 64 M CA 2.380 57.663 55.300 -0.029 0.000 1.088 64 M CB -0.984 31.686 32.600 0.116 0.000 1.360 64 M HN 0.295 nan 8.290 nan 0.000 0.404 65 S N 0.177 115.858 115.700 -0.033 0.000 2.500 65 S HA -0.060 4.410 4.470 0.000 0.000 0.239 65 S C 1.710 176.268 174.600 -0.070 0.000 0.989 65 S CA 1.122 59.301 58.200 -0.036 0.000 0.951 65 S CB -0.444 62.750 63.200 -0.011 0.000 0.759 65 S HN 0.756 nan 8.310 nan 0.000 0.523 66 R N 0.377 120.816 120.500 -0.102 0.000 2.453 66 R HA 0.316 4.656 4.340 0.000 0.000 0.233 66 R C 0.314 176.506 176.300 -0.181 0.000 0.895 66 R CA 0.311 56.343 56.100 -0.113 0.000 1.028 66 R CB 0.708 30.961 30.300 -0.079 0.000 1.255 66 R HN 0.449 nan 8.270 nan 0.000 0.571 67 V N -1.141 118.607 119.914 -0.276 0.000 3.036 67 V HA 0.636 4.756 4.120 0.000 0.000 0.308 67 V C 0.048 175.793 176.094 -0.580 0.000 1.070 67 V CA -0.679 61.370 62.300 -0.417 0.000 1.056 67 V CB 1.778 33.302 31.823 -0.499 0.000 1.084 67 V HN 0.046 nan 8.190 nan 0.000 0.471 68 S N 2.249 117.642 115.700 -0.511 0.000 2.392 68 S HA 0.466 4.936 4.470 0.000 0.000 0.246 68 S C -1.132 173.421 174.600 -0.078 0.000 0.999 68 S CA -0.671 57.337 58.200 -0.319 0.000 1.059 68 S CB 0.059 63.167 63.200 -0.153 0.000 1.194 68 S HN 0.763 nan 8.310 nan 0.000 0.421 69 I N 4.617 125.308 120.570 0.201 0.000 2.353 69 I HA 0.526 4.696 4.170 0.000 0.000 0.293 69 I C 0.705 176.947 176.117 0.208 0.000 0.992 69 I CA -0.254 61.176 61.300 0.217 0.000 1.268 69 I CB 1.747 39.941 38.000 0.322 0.000 1.387 69 I HN 0.759 nan 8.210 nan 0.000 0.478 70 S N 5.708 121.522 115.700 0.190 0.000 2.851 70 S HA 0.876 5.346 4.470 0.000 0.000 0.317 70 S C -0.871 173.788 174.600 0.099 0.000 1.144 70 S CA -0.836 57.477 58.200 0.188 0.000 0.862 70 S CB 2.525 65.887 63.200 0.269 0.000 1.259 70 S HN 0.746 nan 8.310 nan 0.000 0.564 71 K N -0.501 119.945 120.400 0.077 0.000 2.639 71 K HA 0.370 4.690 4.320 0.000 0.000 0.279 71 K C -2.530 174.073 176.600 0.005 0.000 0.976 71 K CA -0.618 55.574 56.287 -0.157 0.000 0.861 71 K CB 1.418 33.835 32.500 -0.138 0.000 1.436 71 K HN 0.542 nan 8.250 nan 0.000 0.400 72 D N 2.437 122.811 120.400 -0.044 0.000 2.458 72 D HA 0.169 4.809 4.640 0.000 0.000 0.258 72 D C -0.231 176.066 176.300 -0.005 0.000 1.134 72 D CA -0.370 53.682 54.000 0.086 0.000 0.915 72 D CB 0.758 41.703 40.800 0.242 0.000 1.028 72 D HN 0.597 nan 8.370 nan 0.000 0.508 73 N N 0.963 119.657 118.700 -0.011 0.000 2.132 73 N HA -0.196 4.544 4.740 0.000 0.000 0.191 73 N C 1.655 177.147 175.510 -0.030 0.000 1.015 73 N CA 1.504 54.535 53.050 -0.031 0.000 0.864 73 N CB 0.134 38.616 38.487 -0.009 0.000 1.006 73 N HN 0.455 nan 8.380 nan 0.000 0.430 74 S N -0.268 115.430 115.700 -0.003 0.000 2.489 74 S HA 0.096 4.566 4.470 0.000 0.000 0.228 74 S C 1.499 176.097 174.600 -0.003 0.000 0.995 74 S CA 0.484 58.682 58.200 -0.002 0.000 0.934 74 S CB 0.174 63.381 63.200 0.012 0.000 0.771 74 S HN 0.262 nan 8.310 nan 0.000 0.522 75 K N 0.629 121.032 120.400 0.005 0.000 2.360 75 K HA 0.311 4.631 4.320 0.000 0.000 0.196 75 K C -0.152 176.432 176.600 -0.027 0.000 1.049 75 K CA 0.304 56.600 56.287 0.016 0.000 1.049 75 K CB 0.368 32.917 32.500 0.081 0.000 0.881 75 K HN 0.201 nan 8.250 nan 0.000 0.542 76 S N 1.600 117.252 115.700 -0.079 0.000 3.929 76 S HA -0.135 4.335 4.470 0.000 0.000 0.351 76 S C -0.825 173.679 174.600 -0.160 0.000 1.021 76 S CA 0.540 58.648 58.200 -0.152 0.000 1.049 76 S CB -1.065 62.038 63.200 -0.162 0.000 0.872 76 S HN 0.405 nan 8.310 nan 0.000 0.479 77 Q N -0.032 119.642 119.800 -0.210 0.000 2.323 77 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 77 Q C -0.617 174.923 176.000 -0.766 0.000 1.048 77 Q CA -0.761 54.823 55.803 -0.365 0.000 0.792 77 Q CB 2.391 31.017 28.738 -0.186 0.000 1.280 77 Q HN 0.236 nan 8.270 nan 0.000 0.441 78 V N 2.609 122.167 119.914 -0.593 0.000 2.547 78 V HA 0.549 4.669 4.120 0.000 0.000 0.299 78 V C -0.993 174.840 176.094 -0.435 0.000 1.040 78 V CA -0.599 61.427 62.300 -0.457 0.000 0.913 78 V CB 1.041 32.832 31.823 -0.053 0.000 0.992 78 V HN 0.549 nan 8.190 nan 0.000 0.449 79 F N 4.356 124.437 119.950 0.219 0.000 2.477 79 F HA 0.605 5.132 4.527 0.000 0.000 0.335 79 F C -0.391 175.358 175.800 -0.084 0.000 1.130 79 F CA -1.039 57.012 58.000 0.085 0.000 0.948 79 F CB 1.571 40.584 39.000 0.021 0.000 1.154 79 F HN 0.260 nan 8.300 nan 0.000 0.439 80 L N 5.121 126.197 121.223 -0.244 0.000 2.265 80 L HA 0.572 4.912 4.340 0.000 0.000 0.289 80 L C -0.777 175.858 176.870 -0.391 0.000 1.033 80 L CA -0.329 54.118 54.840 -0.654 0.000 0.814 80 L CB 0.597 41.670 42.059 -1.644 0.000 1.203 80 L HN 0.376 nan 8.230 nan 0.000 0.423 81 K N 6.366 126.603 120.400 -0.271 0.000 2.358 81 K HA 0.537 4.857 4.320 0.000 0.000 0.260 81 K C -1.380 175.084 176.600 -0.225 0.000 0.956 81 K CA -0.347 55.813 56.287 -0.212 0.000 0.834 81 K CB 1.587 34.007 32.500 -0.134 0.000 1.102 81 K HN 0.751 nan 8.250 nan 0.000 0.431 82 M N 3.426 122.897 119.600 -0.216 0.000 2.393 82 M HA 0.362 4.842 4.480 0.000 0.000 0.316 82 M C -0.640 175.576 176.300 -0.139 0.000 1.087 82 M CA -0.981 54.210 55.300 -0.182 0.000 0.937 82 M CB 2.106 34.597 32.600 -0.182 0.000 1.668 82 M HN 0.353 nan 8.290 nan 0.000 0.438 83 K N -0.161 120.172 120.400 -0.112 0.000 2.352 83 K HA 0.742 5.062 4.320 0.000 0.000 0.240 83 K C -0.164 176.395 176.600 -0.068 0.000 1.017 83 K CA -0.903 55.332 56.287 -0.086 0.000 0.851 83 K CB 1.191 33.644 32.500 -0.077 0.000 1.261 83 K HN 0.532 nan 8.250 nan 0.000 0.451 84 S N -0.501 115.167 115.700 -0.054 0.000 3.682 84 S HA -0.139 4.331 4.470 0.000 0.000 0.354 84 S C -0.226 174.352 174.600 -0.036 0.000 1.034 84 S CA 0.206 58.381 58.200 -0.041 0.000 1.084 84 S CB -1.751 61.428 63.200 -0.035 0.000 0.903 84 S HN 0.490 nan 8.310 nan 0.000 0.470 85 L N 0.863 122.061 121.223 -0.042 0.000 2.485 85 L HA 0.291 4.631 4.340 0.000 0.000 0.275 85 L C 0.393 177.252 176.870 -0.018 0.000 1.207 85 L CA 0.660 55.480 54.840 -0.034 0.000 0.855 85 L CB 0.444 42.476 42.059 -0.046 0.000 1.114 85 L HN 0.400 nan 8.230 nan 0.000 0.485 86 Q N 0.347 120.145 119.800 -0.002 0.000 2.359 86 Q HA 0.216 4.556 4.340 0.000 0.000 0.274 86 Q C 0.723 176.735 176.000 0.020 0.000 1.074 86 Q CA -0.011 55.795 55.803 0.004 0.000 0.810 86 Q CB 1.890 30.630 28.738 0.004 0.000 1.342 86 Q HN 0.690 nan 8.270 nan 0.000 0.427 87 T N -0.031 114.534 114.554 0.018 0.000 2.777 87 T HA -0.357 3.994 4.350 0.000 0.000 0.259 87 T C 0.904 175.634 174.700 0.049 0.000 1.034 87 T CA 2.280 64.399 62.100 0.032 0.000 1.161 87 T CB -0.612 68.268 68.868 0.021 0.000 0.843 87 T HN 0.769 nan 8.240 nan 0.000 0.477 88 D N 1.763 122.190 120.400 0.044 0.000 2.203 88 D HA -0.139 4.501 4.640 0.000 0.000 0.199 88 D C 1.541 177.888 176.300 0.078 0.000 0.997 88 D CA 1.620 55.653 54.000 0.053 0.000 0.863 88 D CB -0.467 40.359 40.800 0.044 0.000 0.928 88 D HN 0.490 nan 8.370 nan 0.000 0.458 89 D N 0.382 120.836 120.400 0.091 0.000 2.389 89 D HA -0.082 4.558 4.640 0.000 0.000 0.221 89 D C 0.813 177.237 176.300 0.207 0.000 0.974 89 D CA 0.490 54.584 54.000 0.155 0.000 0.923 89 D CB -0.504 40.367 40.800 0.118 0.000 0.892 89 D HN 0.068 nan 8.370 nan 0.000 0.518 90 T N -0.006 114.634 114.554 0.145 0.000 2.784 90 T HA 0.428 4.778 4.350 0.000 0.000 0.291 90 T C -0.274 174.520 174.700 0.157 0.000 0.942 90 T CA -0.054 62.139 62.100 0.156 0.000 1.161 90 T CB 0.021 68.965 68.868 0.127 0.000 0.885 90 T HN 0.146 nan 8.240 nan 0.000 0.534 91 A N 5.912 128.857 122.820 0.208 0.000 2.515 91 A HA 0.605 4.925 4.320 0.000 0.000 0.292 91 A C -1.018 176.622 177.584 0.093 0.000 1.065 91 A CA -0.892 51.199 52.037 0.089 0.000 0.641 91 A CB 1.060 20.022 19.000 -0.062 0.000 1.306 91 A HN 0.653 nan 8.150 nan 0.000 0.441 92 M N 1.113 120.685 119.600 -0.046 0.000 2.146 92 M HA 0.365 4.845 4.480 0.000 0.000 0.357 92 M C -1.564 174.553 176.300 -0.305 0.000 1.261 92 M CA 0.160 55.380 55.300 -0.135 0.000 1.106 92 M CB 0.081 32.558 32.600 -0.205 0.000 1.612 92 M HN 0.605 nan 8.290 nan 0.000 0.470 93 Y N 3.338 123.516 120.300 -0.204 0.000 2.335 93 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 93 Y C -0.780 175.095 175.900 -0.041 0.000 0.987 93 Y CA -0.229 57.866 58.100 -0.008 0.000 1.140 93 Y CB 0.881 39.384 38.460 0.072 0.000 1.173 93 Y HN 0.446 nan 8.280 nan 0.000 0.486 94 Y N 1.647 122.192 120.300 0.408 0.000 2.485 94 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 94 Y C -0.176 175.782 175.900 0.097 0.000 0.998 94 Y CA -1.550 56.731 58.100 0.303 0.000 1.059 94 Y CB 1.627 40.304 38.460 0.363 0.000 1.234 94 Y HN 0.664 nan 8.280 nan 0.000 0.461 95 c N 0.796 119.363 118.600 -0.055 0.000 2.396 95 c HA 1.009 5.579 4.570 0.000 0.000 0.321 95 c C -0.377 173.502 174.090 -0.351 0.000 1.233 95 c CA -0.786 55.154 56.329 -0.650 0.000 1.440 95 c CB 0.003 41.715 42.510 -1.331 0.000 2.110 95 c HN 1.023 nan 8.230 nan 0.000 0.473 96 A N 3.869 126.397 122.820 -0.487 0.000 2.386 96 A HA 0.834 5.154 4.320 0.000 0.000 0.311 96 A C -0.366 176.999 177.584 -0.364 0.000 1.068 96 A CA -0.680 50.993 52.037 -0.605 0.000 0.743 96 A CB 1.015 19.061 19.000 -1.590 0.000 1.258 96 A HN 1.023 nan 8.150 nan 0.000 0.429 97 R N 0.972 121.332 120.500 -0.234 0.000 2.442 97 R HA 0.197 4.537 4.340 0.000 0.000 0.291 97 R C -0.898 175.403 176.300 0.001 0.000 1.069 97 R CA -0.113 55.919 56.100 -0.114 0.000 1.022 97 R CB 0.401 30.577 30.300 -0.207 0.000 0.976 97 R HN 0.810 nan 8.270 nan 0.000 0.443 98 D N 3.274 123.750 120.400 0.127 0.000 2.277 98 D HA 0.114 4.754 4.640 0.000 0.000 0.249 98 D C -1.350 175.119 176.300 0.283 0.000 1.134 98 D CA -0.142 54.039 54.000 0.302 0.000 0.863 98 D CB 0.454 41.431 40.800 0.294 0.000 1.143 98 D HN 0.273 nan 8.370 nan 0.000 0.458 99 F N 4.618 124.660 119.950 0.153 0.000 2.546 99 F HA 0.553 5.080 4.527 0.000 0.000 0.320 99 F C -2.099 173.736 175.800 0.060 0.000 1.076 99 F CA -1.019 57.016 58.000 0.060 0.000 0.928 99 F CB 1.352 40.348 39.000 -0.007 0.000 1.189 99 F HN 0.359 nan 8.300 nan 0.000 0.465 100 Y N 4.225 123.673 120.300 -1.420 0.000 2.433 100 Y HA 0.352 4.902 4.550 0.000 0.000 0.337 100 Y C -1.551 173.103 175.900 -2.077 0.000 1.026 100 Y CA -0.982 56.203 58.100 -1.525 0.000 1.037 100 Y CB 1.344 39.168 38.460 -1.061 0.000 1.245 100 Y HN 0.747 nan 8.280 nan 0.000 0.443 101 D N 3.499 122.515 120.400 -2.307 0.000 2.232 101 D HA 0.166 4.806 4.640 0.000 0.000 0.242 101 D C -0.243 175.195 176.300 -1.437 0.000 1.093 101 D CA -0.087 52.967 54.000 -1.577 0.000 0.845 101 D CB 0.796 40.815 40.800 -1.301 0.000 1.124 101 D HN 0.555 nan 8.370 nan 0.000 0.467 102 Y N 1.500 121.412 120.300 -0.648 0.000 2.516 102 Y HA 0.042 4.592 4.550 0.000 0.000 0.291 102 Y C 1.438 176.779 175.900 -0.932 0.000 1.131 102 Y CA 0.424 58.173 58.100 -0.584 0.000 1.281 102 Y CB 0.179 38.493 38.460 -0.243 0.000 1.013 102 Y HN 0.507 nan 8.280 nan 0.000 0.554 103 D N -1.346 118.697 120.400 -0.596 0.000 2.338 103 D HA 0.032 4.672 4.640 0.000 0.000 0.208 103 D C 1.582 177.621 176.300 -0.436 0.000 0.997 103 D CA 0.833 54.563 54.000 -0.450 0.000 0.880 103 D CB 0.593 41.296 40.800 -0.161 0.000 0.980 103 D HN 0.225 nan 8.370 nan 0.000 0.509 104 V N -0.201 119.427 119.914 -0.477 0.000 3.612 104 V HA 0.089 4.209 4.120 0.000 0.000 0.268 104 V C -0.201 175.921 176.094 0.047 0.000 1.365 104 V CA -0.153 62.117 62.300 -0.051 0.000 1.044 104 V CB 0.061 31.972 31.823 0.146 0.000 0.820 104 V HN 0.034 nan 8.190 nan 0.000 0.444 105 F N 0.306 120.013 119.950 -0.406 0.000 2.781 105 F HA -0.179 4.348 4.527 0.000 0.000 0.350 105 F C -0.093 175.387 175.800 -0.534 0.000 1.048 105 F CA 0.302 57.955 58.000 -0.579 0.000 1.134 105 F CB -2.357 36.547 39.000 -0.160 0.000 1.440 105 F HN 0.482 nan 8.300 nan 0.000 0.799 106 Y N -2.148 117.695 120.300 -0.762 0.000 2.562 106 Y HA 0.829 5.379 4.550 0.000 0.000 0.345 106 Y C -0.933 174.643 175.900 -0.539 0.000 1.045 106 Y CA -2.544 55.306 58.100 -0.416 0.000 1.028 106 Y CB 1.020 39.376 38.460 -0.174 0.000 1.297 106 Y HN 0.016 nan 8.280 nan 0.000 0.463 107 Y N 1.437 121.811 120.300 0.123 0.000 2.403 107 Y HA 0.826 5.376 4.550 0.000 0.000 0.323 107 Y C 0.187 176.243 175.900 0.259 0.000 1.226 107 Y CA -0.104 58.082 58.100 0.143 0.000 1.235 107 Y CB 1.997 40.593 38.460 0.228 0.000 1.248 107 Y HN 1.008 nan 8.280 nan 0.000 0.489 108 A N 1.877 124.957 122.820 0.433 0.000 2.599 108 A HA 0.595 4.915 4.320 0.000 0.000 0.294 108 A C -1.576 176.163 177.584 0.258 0.000 1.055 108 A CA -0.876 51.380 52.037 0.364 0.000 0.683 108 A CB 0.979 20.282 19.000 0.505 0.000 1.278 108 A HN 0.698 nan 8.150 nan 0.000 0.412 109 M N 2.767 122.434 119.600 0.112 0.000 2.152 109 M HA 0.226 4.706 4.480 0.000 0.000 0.354 109 M C 0.221 176.502 176.300 -0.032 0.000 1.173 109 M CA -0.500 54.756 55.300 -0.074 0.000 1.110 109 M CB 0.826 33.257 32.600 -0.281 0.000 1.366 109 M HN 0.885 nan 8.290 nan 0.000 0.415 110 D N 1.819 122.165 120.400 -0.090 0.000 2.290 110 D HA -0.091 4.549 4.640 0.000 0.000 0.224 110 D C -0.176 175.801 176.300 -0.537 0.000 0.967 110 D CA 1.185 55.018 54.000 -0.278 0.000 0.893 110 D CB -0.128 40.444 40.800 -0.380 0.000 1.037 110 D HN 0.350 nan 8.370 nan 0.000 0.477 111 Y N -0.011 120.234 120.300 -0.093 0.000 2.454 111 Y HA 0.345 4.895 4.550 0.000 0.000 0.345 111 Y C -0.330 175.536 175.900 -0.057 0.000 0.970 111 Y CA -1.156 56.925 58.100 -0.032 0.000 1.204 111 Y CB 0.369 38.786 38.460 -0.071 0.000 1.122 111 Y HN -0.122 nan 8.280 nan 0.000 0.514 112 W N 1.884 123.173 121.300 -0.018 0.000 2.313 112 W HA 0.555 5.215 4.660 0.000 0.000 0.328 112 W C 0.850 177.411 176.519 0.071 0.000 1.197 112 W CA -0.340 57.000 57.345 -0.009 0.000 1.235 112 W CB 0.891 30.286 29.460 -0.108 0.000 1.158 112 W HN 0.630 nan 8.180 nan 0.000 0.578 113 G N 0.508 109.498 108.800 0.316 0.000 2.535 113 G HA2 0.201 4.161 3.960 0.000 0.000 0.282 113 G HA3 0.201 4.161 3.960 0.000 0.000 0.282 113 G C 0.468 175.577 174.900 0.349 0.000 1.350 113 G CA -0.364 44.901 45.100 0.276 0.000 1.039 113 G HN 0.650 nan 8.290 nan 0.000 0.509 114 Q N -1.555 118.417 119.800 0.287 0.000 2.302 114 Q HA 0.398 4.738 4.340 0.000 0.000 0.202 114 Q C 1.033 177.249 176.000 0.361 0.000 0.936 114 Q CA 0.502 56.472 55.803 0.278 0.000 0.886 114 Q CB 0.114 28.959 28.738 0.178 0.000 0.986 114 Q HN 1.424 nan 8.270 nan 0.000 0.487 115 G N -0.267 108.703 108.800 0.284 0.000 2.662 115 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 115 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 115 G C -0.916 173.980 174.900 -0.007 0.000 1.271 115 G CA -0.304 44.772 45.100 -0.040 0.000 0.816 115 G HN 0.218 nan 8.290 nan 0.000 0.608 116 T N -0.491 114.028 114.554 -0.057 0.000 3.237 116 T HA 0.606 4.956 4.350 0.000 0.000 0.319 116 T C 0.056 174.782 174.700 0.044 0.000 1.037 116 T CA 0.706 62.826 62.100 0.032 0.000 1.048 116 T CB 1.136 70.056 68.868 0.087 0.000 1.081 116 T HN 1.911 nan 8.240 nan 0.000 0.455 117 S N 3.567 119.292 115.700 0.042 0.000 2.528 117 S HA 0.581 5.051 4.470 0.000 0.000 0.277 117 S C -0.348 174.304 174.600 0.086 0.000 1.297 117 S CA -0.292 57.949 58.200 0.068 0.000 1.052 117 S CB 0.203 63.432 63.200 0.048 0.000 0.917 117 S HN 0.549 nan 8.310 nan 0.000 0.492 118 V N 5.449 125.442 119.914 0.132 0.000 2.443 118 V HA 0.430 4.550 4.120 0.000 0.000 0.293 118 V C 0.122 176.284 176.094 0.113 0.000 1.021 118 V CA -0.721 61.628 62.300 0.082 0.000 0.848 118 V CB 1.722 33.527 31.823 -0.030 0.000 0.998 118 V HN 1.042 nan 8.190 nan 0.000 0.424 119 T N 2.090 116.708 114.554 0.107 0.000 2.767 119 T HA 0.668 5.018 4.350 0.000 0.000 0.284 119 T C -0.499 174.274 174.700 0.121 0.000 0.973 119 T CA -0.669 61.515 62.100 0.140 0.000 0.996 119 T CB 1.440 70.421 68.868 0.188 0.000 0.927 119 T HN 0.257 nan 8.240 nan 0.000 0.456 120 V N 3.499 123.474 119.914 0.102 0.000 2.304 120 V HA 0.645 4.765 4.120 0.000 0.000 0.269 120 V C 0.305 176.435 176.094 0.061 0.000 1.036 120 V CA -0.516 61.821 62.300 0.062 0.000 0.840 120 V CB 0.233 32.079 31.823 0.039 0.000 1.036 120 V HN 1.085 nan 8.190 nan 0.000 0.466 121 S N 2.932 118.661 115.700 0.050 0.000 2.536 121 S HA 0.476 4.946 4.470 0.000 0.000 0.271 121 S C 0.528 175.067 174.600 -0.101 0.000 1.134 121 S CA 0.057 58.250 58.200 -0.010 0.000 0.897 121 S CB 2.244 65.487 63.200 0.071 0.000 1.094 121 S HN 0.810 nan 8.310 nan 0.000 0.473 122 S N 2.195 117.809 115.700 -0.143 0.000 2.582 122 S HA 0.540 5.010 4.470 0.000 0.000 0.234 122 S C 0.524 174.981 174.600 -0.238 0.000 0.961 122 S CA -0.101 58.008 58.200 -0.152 0.000 0.953 122 S CB 0.052 63.190 63.200 -0.103 0.000 0.800 122 S HN 1.009 nan 8.310 nan 0.000 0.471 123 A N 1.621 124.187 122.820 -0.424 0.000 2.310 123 A HA 0.667 4.987 4.320 0.000 0.000 0.299 123 A C 0.093 177.322 177.584 -0.592 0.000 1.147 123 A CA -0.661 51.046 52.037 -0.551 0.000 0.818 123 A CB 0.634 19.189 19.000 -0.741 0.000 1.096 123 A HN 0.423 nan 8.150 nan 0.000 0.495 124 K N 0.836 121.040 120.400 -0.326 0.000 2.098 124 K HA 0.372 4.692 4.320 0.000 0.000 0.257 124 K C -0.124 176.424 176.600 -0.088 0.000 0.999 124 K CA -0.137 56.046 56.287 -0.173 0.000 0.924 124 K CB 0.625 33.076 32.500 -0.082 0.000 1.028 124 K HN 0.587 nan 8.250 nan 0.000 0.466 125 T N 2.865 117.458 114.554 0.064 0.000 2.792 125 T HA 0.051 4.401 4.350 0.000 0.000 0.286 125 T C -0.476 174.344 174.700 0.200 0.000 0.970 125 T CA 0.373 62.614 62.100 0.234 0.000 1.187 125 T CB -0.515 68.456 68.868 0.171 0.000 0.915 125 T HN 0.657 nan 8.240 nan 0.000 0.529 126 T N 2.840 117.572 114.554 0.297 0.000 2.881 126 T HA 0.517 4.867 4.350 0.000 0.000 0.291 126 T C -2.898 171.999 174.700 0.328 0.000 0.990 126 T CA -2.264 59.973 62.100 0.229 0.000 0.976 126 T CB 1.961 70.909 68.868 0.133 0.000 0.970 126 T HN 0.185 nan 8.240 nan 0.000 0.438 127 P HA 0.201 nan 4.420 nan 0.000 0.269 127 P C -2.588 174.834 177.300 0.202 0.000 1.217 127 P CA -1.112 62.190 63.100 0.335 0.000 0.783 127 P CB -0.280 31.538 31.700 0.197 0.000 0.898 128 P HA 0.076 nan 4.420 nan 0.000 0.285 128 P C -0.204 177.099 177.300 0.006 0.000 1.259 128 P CA -0.134 63.039 63.100 0.123 0.000 0.794 128 P CB 0.601 32.341 31.700 0.067 0.000 0.940 129 S N 1.958 117.634 115.700 -0.041 0.000 2.537 129 S HA 0.399 4.869 4.470 0.000 0.000 0.275 129 S C 0.021 174.398 174.600 -0.371 0.000 1.272 129 S CA -0.654 57.400 58.200 -0.245 0.000 1.050 129 S CB 0.654 63.679 63.200 -0.292 0.000 0.961 129 S HN 0.256 nan 8.310 nan 0.000 0.496 130 V N 4.113 123.762 119.914 -0.441 0.000 2.325 130 V HA 0.304 4.424 4.120 0.000 0.000 0.280 130 V C -1.414 174.487 176.094 -0.322 0.000 1.016 130 V CA -0.723 61.395 62.300 -0.303 0.000 0.818 130 V CB -0.055 31.669 31.823 -0.165 0.000 1.019 130 V HN 0.885 nan 8.190 nan 0.000 0.434 131 Y N 6.864 127.177 120.300 0.022 0.000 2.350 131 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 131 Y C -1.781 174.136 175.900 0.029 0.000 1.006 131 Y CA -3.002 55.114 58.100 0.026 0.000 1.166 131 Y CB 0.826 39.307 38.460 0.034 0.000 1.168 131 Y HN 0.408 nan 8.280 nan 0.000 0.502 132 P HA 0.174 nan 4.420 nan 0.000 0.274 132 P C -0.934 176.452 177.300 0.142 0.000 1.231 132 P CA -0.110 63.062 63.100 0.121 0.000 0.790 132 P CB 1.584 33.347 31.700 0.106 0.000 0.951 133 L N 1.508 122.813 121.223 0.137 0.000 2.372 133 L HA 0.635 4.976 4.340 0.000 0.000 0.273 133 L C 0.162 177.070 176.870 0.065 0.000 0.989 133 L CA -0.742 54.162 54.840 0.107 0.000 0.841 133 L CB 1.773 43.898 42.059 0.110 0.000 1.225 133 L HN 0.412 nan 8.230 nan 0.000 0.414 134 A N 3.845 126.703 122.820 0.064 0.000 2.354 134 A HA 0.811 5.131 4.320 0.000 0.000 0.321 134 A C -1.791 175.818 177.584 0.041 0.000 1.125 134 A CA -1.283 50.771 52.037 0.028 0.000 0.799 134 A CB 1.036 20.160 19.000 0.206 0.000 1.293 134 A HN 0.624 nan 8.150 nan 0.000 0.452 135 P HA -0.111 nan 4.420 nan 0.000 0.216 135 P C 1.391 178.739 177.300 0.080 0.000 1.167 135 P CA 2.817 65.945 63.100 0.047 0.000 0.914 135 P CB 0.126 31.879 31.700 0.088 0.000 0.793 136 G N -1.987 106.889 108.800 0.127 0.000 4.148 136 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 136 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 136 G C 0.500 175.445 174.900 0.076 0.000 1.373 136 G CA 0.481 45.639 45.100 0.097 0.000 0.940 136 G HN 0.437 nan 8.290 nan 0.000 0.610 137 S N 2.194 117.930 115.700 0.059 0.000 3.363 137 S HA 0.627 5.097 4.470 0.000 0.000 0.267 137 S C 0.508 175.139 174.600 0.053 0.000 1.288 137 S CA 0.449 58.676 58.200 0.046 0.000 0.948 137 S CB 1.142 64.361 63.200 0.030 0.000 1.397 137 S HN 1.525 nan 8.310 nan 0.000 0.493 138 A N 2.375 125.233 122.820 0.063 0.000 2.785 138 A HA 0.489 4.809 4.320 0.000 0.000 0.294 138 A C 1.463 179.076 177.584 0.047 0.000 1.597 138 A CA -0.181 51.897 52.037 0.068 0.000 1.283 138 A CB -0.583 18.462 19.000 0.075 0.000 1.088 138 A HN 0.851 nan 8.150 nan 0.000 0.568 139 A N 1.685 124.529 122.820 0.040 0.000 2.119 139 A HA 0.053 4.373 4.320 0.000 0.000 0.217 139 A C 1.260 178.861 177.584 0.029 0.000 1.153 139 A CA 0.988 53.042 52.037 0.029 0.000 0.692 139 A CB -0.438 18.575 19.000 0.022 0.000 0.799 139 A HN 0.943 nan 8.150 nan 0.000 0.458 140 Q N -1.802 118.021 119.800 0.038 0.000 2.468 140 Q HA -0.223 4.117 4.340 0.000 0.000 0.256 140 Q C 1.019 177.036 176.000 0.029 0.000 0.984 140 Q CA 0.703 56.528 55.803 0.037 0.000 1.110 140 Q CB -2.507 26.250 28.738 0.030 0.000 1.527 140 Q HN 0.705 nan 8.270 nan 0.000 0.535 141 T N -0.196 114.373 114.554 0.026 0.000 2.516 141 T HA -0.179 4.171 4.350 0.000 0.000 0.261 141 T C 0.804 175.515 174.700 0.018 0.000 1.130 141 T CA 1.926 64.037 62.100 0.018 0.000 1.193 141 T CB -0.082 68.795 68.868 0.014 0.000 0.864 141 T HN 0.455 nan 8.240 nan 0.000 0.410 142 N N -1.302 117.410 118.700 0.020 0.000 2.697 142 N HA 0.317 5.057 4.740 0.000 0.000 0.272 142 N C 0.786 176.311 175.510 0.025 0.000 1.381 142 N CA 0.130 53.192 53.050 0.019 0.000 0.797 142 N CB 1.441 39.935 38.487 0.012 0.000 1.523 142 N HN 0.081 nan 8.380 nan 0.000 0.518 143 S N -0.191 115.523 115.700 0.023 0.000 2.571 143 S HA -0.033 4.437 4.470 0.000 0.000 0.245 143 S C 0.355 174.972 174.600 0.030 0.000 0.976 143 S CA 0.835 59.052 58.200 0.029 0.000 0.954 143 S CB -0.240 62.973 63.200 0.023 0.000 0.756 143 S HN 0.393 nan 8.310 nan 0.000 0.535 144 M N 2.672 122.283 119.600 0.020 0.000 2.208 144 M HA 0.444 4.924 4.480 0.000 0.000 0.352 144 M C -0.443 175.857 176.300 0.000 0.000 1.137 144 M CA -1.422 53.882 55.300 0.007 0.000 1.091 144 M CB 0.423 33.019 32.600 -0.006 0.000 1.309 144 M HN 0.098 nan 8.290 nan 0.000 0.408 145 V N 3.823 123.745 119.914 0.012 0.000 2.649 145 V HA 0.457 4.577 4.120 0.000 0.000 0.292 145 V C -0.071 175.956 176.094 -0.112 0.000 1.055 145 V CA 0.363 62.656 62.300 -0.011 0.000 1.023 145 V CB 1.399 33.273 31.823 0.085 0.000 0.992 145 V HN 0.856 nan 8.190 nan 0.000 0.480 146 T N 8.310 122.774 114.554 -0.150 0.000 2.791 146 T HA 0.512 4.862 4.350 0.000 0.000 0.288 146 T C -0.681 173.862 174.700 -0.261 0.000 0.999 146 T CA -0.422 61.564 62.100 -0.191 0.000 0.952 146 T CB 0.834 69.634 68.868 -0.113 0.000 0.938 146 T HN 0.388 nan 8.240 nan 0.000 0.444 147 L N 2.526 123.538 121.223 -0.351 0.000 2.375 147 L HA 0.868 5.208 4.340 0.000 0.000 0.268 147 L C 0.936 177.746 176.870 -0.100 0.000 1.058 147 L CA -0.292 54.371 54.840 -0.295 0.000 0.803 147 L CB 0.858 42.717 42.059 -0.334 0.000 1.212 147 L HN 0.788 nan 8.230 nan 0.000 0.451 148 G N -0.796 108.084 108.800 0.134 0.000 2.818 148 G HA2 0.570 4.530 3.960 0.000 0.000 0.286 148 G HA3 0.570 4.530 3.960 0.000 0.000 0.286 148 G C -1.776 173.386 174.900 0.438 0.000 1.364 148 G CA -0.353 44.928 45.100 0.301 0.000 0.938 148 G HN 0.631 nan 8.290 nan 0.000 0.490 149 c N 0.439 119.251 118.600 0.353 0.000 2.968 149 c HA 0.464 5.034 4.570 0.000 0.000 0.389 149 c C -0.834 173.354 174.090 0.163 0.000 1.068 149 c CA -0.790 55.645 56.329 0.178 0.000 1.272 149 c CB -0.294 42.191 42.510 -0.041 0.000 1.711 149 c HN 0.822 nan 8.230 nan 0.000 0.501 150 L N 6.128 127.452 121.223 0.168 0.000 2.319 150 L HA 0.638 4.978 4.340 0.000 0.000 0.280 150 L C -0.233 176.737 176.870 0.167 0.000 1.099 150 L CA 0.408 55.362 54.840 0.191 0.000 0.828 150 L CB 1.308 43.505 42.059 0.231 0.000 1.150 150 L HN 0.496 nan 8.230 nan 0.000 0.442 151 V N 6.313 126.326 119.914 0.165 0.000 2.240 151 V HA 0.311 4.431 4.120 0.000 0.000 0.265 151 V C 0.456 176.693 176.094 0.238 0.000 1.073 151 V CA -0.696 61.697 62.300 0.155 0.000 0.857 151 V CB 0.307 32.211 31.823 0.135 0.000 1.114 151 V HN 0.695 nan 8.190 nan 0.000 0.469 152 K N 2.392 122.913 120.400 0.201 0.000 2.154 152 K HA 0.413 4.733 4.320 0.000 0.000 0.264 152 K C 1.126 177.816 176.600 0.149 0.000 1.008 152 K CA 0.255 56.660 56.287 0.197 0.000 0.937 152 K CB 0.959 33.650 32.500 0.318 0.000 1.002 152 K HN 0.855 nan 8.250 nan 0.000 0.469 153 G N 3.455 112.287 108.800 0.053 0.000 2.046 153 G HA2 -0.243 3.717 3.960 0.000 0.000 0.245 153 G HA3 -0.243 3.717 3.960 0.000 0.000 0.245 153 G C -0.409 174.498 174.900 0.012 0.000 0.738 153 G CA 1.073 46.158 45.100 -0.024 0.000 1.089 153 G HN 0.579 nan 8.290 nan 0.000 0.355 154 Y N -0.792 119.529 120.300 0.035 0.000 2.675 154 Y HA 0.903 5.453 4.550 0.000 0.000 0.328 154 Y C -0.449 175.540 175.900 0.149 0.000 1.092 154 Y CA -3.140 54.970 58.100 0.016 0.000 1.190 154 Y CB 1.371 39.686 38.460 -0.242 0.000 1.350 154 Y HN 0.470 nan 8.280 nan 0.000 0.525 155 F N 1.540 121.668 119.950 0.298 0.000 2.686 155 F HA 0.522 5.049 4.527 0.000 0.000 0.315 155 F C -3.233 172.836 175.800 0.449 0.000 1.088 155 F CA -1.991 56.181 58.000 0.288 0.000 1.034 155 F CB 1.736 40.755 39.000 0.032 0.000 1.280 155 F HN 0.467 nan 8.300 nan 0.000 0.463 156 P HA 0.293 nan 4.420 nan 0.000 0.321 156 P C -0.949 176.486 177.300 0.225 0.000 1.304 156 P CA -0.223 62.688 63.100 -0.315 0.000 0.759 156 P CB 1.399 32.925 31.700 -0.290 0.000 1.385 157 E N 0.117 120.345 120.200 0.046 0.000 2.349 157 E HA 0.315 4.665 4.350 0.000 0.000 0.262 157 E C -1.716 174.918 176.600 0.056 0.000 1.088 157 E CA -1.093 55.339 56.400 0.052 0.000 0.899 157 E CB 0.102 29.667 29.700 -0.226 0.000 1.044 157 E HN 0.439 nan 8.360 nan 0.000 0.420 158 P HA 0.318 nan 4.420 nan 0.000 0.289 158 P C -0.715 176.547 177.300 -0.062 0.000 1.302 158 P CA -0.571 62.517 63.100 -0.019 0.000 0.923 158 P CB 1.525 33.206 31.700 -0.032 0.000 1.238 159 V N -2.756 117.023 119.914 -0.225 0.000 3.177 159 V HA 0.784 4.904 4.120 0.000 0.000 0.319 159 V C -0.183 175.823 176.094 -0.146 0.000 1.125 159 V CA -0.581 61.533 62.300 -0.310 0.000 1.029 159 V CB 1.269 32.669 31.823 -0.706 0.000 1.119 159 V HN 0.558 nan 8.190 nan 0.000 0.452 160 T N 1.383 115.865 114.554 -0.119 0.000 3.038 160 T HA 0.491 4.841 4.350 0.000 0.000 0.344 160 T C -0.484 174.168 174.700 -0.080 0.000 1.054 160 T CA -0.236 61.820 62.100 -0.074 0.000 1.092 160 T CB 0.797 69.634 68.868 -0.053 0.000 1.031 160 T HN 0.697 nan 8.240 nan 0.000 0.482 161 V N 3.318 123.195 119.914 -0.061 0.000 2.649 161 V HA 0.687 4.807 4.120 0.000 0.000 0.292 161 V C 0.549 176.616 176.094 -0.044 0.000 1.055 161 V CA -0.324 61.928 62.300 -0.080 0.000 1.023 161 V CB 1.285 33.097 31.823 -0.018 0.000 0.992 161 V HN 0.854 nan 8.190 nan 0.000 0.480 162 T N 2.365 116.829 114.554 -0.150 0.000 2.932 162 T HA 0.466 4.816 4.350 0.000 0.000 0.318 162 T C -1.625 172.938 174.700 -0.229 0.000 1.265 162 T CA -0.463 61.610 62.100 -0.044 0.000 1.036 162 T CB 1.335 70.181 68.868 -0.037 0.000 1.209 162 T HN 0.595 nan 8.240 nan 0.000 0.484 163 W N 1.610 122.898 121.300 -0.021 0.000 2.587 163 W HA 0.477 5.138 4.660 0.000 0.000 0.324 163 W C 0.343 176.858 176.519 -0.007 0.000 1.040 163 W CA -0.625 56.713 57.345 -0.013 0.000 1.222 163 W CB 0.336 29.784 29.460 -0.019 0.000 1.381 163 W HN 0.783 nan 8.180 nan 0.000 0.483 164 N N 1.584 120.372 118.700 0.146 0.000 2.716 164 N HA -0.272 4.468 4.740 0.000 0.000 0.250 164 N C 0.299 175.847 175.510 0.063 0.000 1.033 164 N CA 1.499 54.608 53.050 0.099 0.000 0.727 164 N CB -1.457 37.106 38.487 0.127 0.000 0.950 164 N HN 0.487 nan 8.380 nan 0.000 0.541 165 S N -3.541 112.177 115.700 0.030 0.000 3.402 165 S HA -0.161 4.309 4.470 0.000 0.000 0.329 165 S C 1.520 176.137 174.600 0.030 0.000 1.194 165 S CA 1.670 59.878 58.200 0.014 0.000 0.951 165 S CB -1.622 61.581 63.200 0.006 0.000 0.975 165 S HN 1.643 nan 8.310 nan 0.000 0.574 166 G N -0.927 107.908 108.800 0.058 0.000 2.253 166 G HA2 -0.273 3.687 3.960 0.000 0.000 0.209 166 G HA3 -0.273 3.687 3.960 0.000 0.000 0.209 166 G C 0.855 175.787 174.900 0.052 0.000 0.997 166 G CA 0.572 45.704 45.100 0.053 0.000 0.640 166 G HN 0.718 nan 8.290 nan 0.000 0.496 167 S N -0.162 115.574 115.700 0.059 0.000 2.370 167 S HA 0.074 4.544 4.470 0.000 0.000 0.226 167 S C 0.952 175.583 174.600 0.052 0.000 1.033 167 S CA 1.034 59.264 58.200 0.050 0.000 1.011 167 S CB -0.090 63.143 63.200 0.055 0.000 0.852 167 S HN 0.370 nan 8.310 nan 0.000 0.457 168 L N 1.580 122.852 121.223 0.083 0.000 2.290 168 L HA 0.308 4.648 4.340 0.000 0.000 0.284 168 L C 1.030 177.919 176.870 0.032 0.000 1.078 168 L CA 0.099 54.971 54.840 0.053 0.000 0.815 168 L CB 1.405 43.510 42.059 0.076 0.000 1.162 168 L HN 0.193 nan 8.230 nan 0.000 0.435 169 S N -1.140 114.545 115.700 -0.024 0.000 3.019 169 S HA 0.080 4.550 4.470 0.000 0.000 0.258 169 S C 0.461 174.998 174.600 -0.104 0.000 1.082 169 S CA 0.201 58.373 58.200 -0.047 0.000 0.836 169 S CB -0.124 63.057 63.200 -0.031 0.000 0.834 169 S HN 0.497 nan 8.310 nan 0.000 0.457 170 S N 2.368 118.010 115.700 -0.097 0.000 2.670 170 S HA 0.453 4.923 4.470 0.000 0.000 0.308 170 S C 1.050 175.543 174.600 -0.178 0.000 1.232 170 S CA 0.112 58.241 58.200 -0.118 0.000 1.126 170 S CB -0.788 62.363 63.200 -0.081 0.000 0.897 170 S HN 1.838 nan 8.310 nan 0.000 0.508 171 G N 2.052 110.704 108.800 -0.247 0.000 2.392 171 G HA2 -0.184 3.776 3.960 0.000 0.000 0.290 171 G HA3 -0.184 3.776 3.960 0.000 0.000 0.290 171 G C 0.162 174.837 174.900 -0.374 0.000 1.032 171 G CA -0.055 44.826 45.100 -0.365 0.000 1.269 171 G HN 1.031 nan 8.290 nan 0.000 0.511 172 V N 2.777 122.454 119.914 -0.395 0.000 3.647 172 V HA 0.090 4.210 4.120 0.000 0.000 0.279 172 V C 1.540 177.489 176.094 -0.241 0.000 1.314 172 V CA 0.117 62.213 62.300 -0.340 0.000 1.125 172 V CB -0.562 31.157 31.823 -0.173 0.000 0.907 172 V HN 0.749 nan 8.190 nan 0.000 0.434 173 H N 1.609 120.532 119.070 -0.244 0.000 1.603 173 H HA -0.143 4.413 4.556 0.000 0.000 0.300 173 H C 0.322 175.354 175.328 -0.494 0.000 0.707 173 H CA 1.173 56.991 56.048 -0.383 0.000 1.102 173 H CB -0.610 28.909 29.762 -0.404 0.000 1.381 173 H HN 0.277 nan 8.280 nan 0.000 0.234 174 T N 5.886 120.253 114.554 -0.312 0.000 2.821 174 T HA 0.314 4.664 4.350 0.000 0.000 0.307 174 T C 0.575 175.104 174.700 -0.286 0.000 1.034 174 T CA -0.655 61.318 62.100 -0.211 0.000 0.953 174 T CB 0.139 69.002 68.868 -0.009 0.000 0.968 174 T HN 0.172 nan 8.240 nan 0.000 0.462 175 F N 3.927 123.934 119.950 0.095 0.000 2.480 175 F HA 0.330 4.857 4.527 -0.000 0.000 0.319 175 F C -1.283 174.550 175.800 0.055 0.000 1.230 175 F CA -1.981 56.059 58.000 0.066 0.000 1.285 175 F CB -0.249 38.783 39.000 0.054 0.000 1.208 175 F HN 0.296 nan 8.300 nan 0.000 0.579 176 P HA 0.249 nan 4.420 nan 0.000 0.275 176 P C -0.985 176.388 177.300 0.122 0.000 1.228 176 P CA -0.393 62.779 63.100 0.120 0.000 0.786 176 P CB 0.890 32.643 31.700 0.088 0.000 0.927 177 A N 2.357 125.217 122.820 0.067 0.000 2.366 177 A HA 0.465 4.785 4.320 0.000 0.000 0.249 177 A C 0.553 178.184 177.584 0.078 0.000 1.084 177 A CA -0.184 51.900 52.037 0.078 0.000 0.794 177 A CB -0.084 18.916 19.000 -0.001 0.000 1.034 177 A HN 0.487 nan 8.150 nan 0.000 0.491 178 V N -1.395 118.591 119.914 0.120 0.000 3.182 178 V HA 0.792 4.912 4.120 0.000 0.000 0.311 178 V C -0.578 175.626 176.094 0.183 0.000 1.221 178 V CA -0.885 61.487 62.300 0.120 0.000 1.060 178 V CB 1.647 33.513 31.823 0.071 0.000 1.164 178 V HN 0.807 nan 8.190 nan 0.000 0.466 179 L N 1.960 123.254 121.223 0.118 0.000 2.556 179 L HA 0.536 4.876 4.340 0.000 0.000 0.243 179 L C -0.179 176.688 176.870 -0.004 0.000 1.331 179 L CA -0.228 54.646 54.840 0.056 0.000 0.927 179 L CB 0.339 42.450 42.059 0.087 0.000 1.219 179 L HN 1.022 nan 8.230 nan 0.000 0.490 180 Q N 1.483 121.274 119.800 -0.016 0.000 2.314 180 Q HA 0.514 4.854 4.340 0.000 0.000 0.258 180 Q C 1.086 177.061 176.000 -0.042 0.000 0.954 180 Q CA 1.386 57.178 55.803 -0.019 0.000 0.890 180 Q CB 1.124 29.856 28.738 -0.009 0.000 1.210 180 Q HN 0.667 nan 8.270 nan 0.000 0.410 181 S N 3.188 118.869 115.700 -0.032 0.000 4.155 181 S HA -0.293 4.177 4.470 0.000 0.000 0.552 181 S C 0.185 174.750 174.600 -0.058 0.000 1.869 181 S CA 1.692 59.868 58.200 -0.040 0.000 4.246 181 S CB -1.762 61.414 63.200 -0.039 0.000 0.245 181 S HN 0.928 nan 8.310 nan 0.000 0.461 182 D N 1.059 121.409 120.400 -0.083 0.000 2.563 182 D HA 0.391 5.031 4.640 0.000 0.000 0.256 182 D C -0.528 175.677 176.300 -0.159 0.000 1.400 182 D CA 0.166 54.101 54.000 -0.108 0.000 0.800 182 D CB 0.593 41.333 40.800 -0.100 0.000 1.145 182 D HN 0.318 nan 8.370 nan 0.000 0.501 183 L N -0.054 121.051 121.223 -0.197 0.000 2.283 183 L HA 0.413 4.753 4.340 0.000 0.000 0.259 183 L C -0.864 175.733 176.870 -0.455 0.000 1.027 183 L CA -1.064 53.602 54.840 -0.290 0.000 0.828 183 L CB 1.052 43.023 42.059 -0.148 0.000 1.380 183 L HN -0.193 nan 8.230 nan 0.000 0.425 184 Y N 0.182 120.218 120.300 -0.439 0.000 2.452 184 Y HA 0.403 4.953 4.550 0.000 0.000 0.348 184 Y C 0.731 176.233 175.900 -0.663 0.000 0.985 184 Y CA -0.796 56.941 58.100 -0.604 0.000 1.214 184 Y CB 0.870 38.822 38.460 -0.846 0.000 1.136 184 Y HN 0.501 nan 8.280 nan 0.000 0.523 185 T N 4.003 118.510 114.554 -0.078 0.000 2.929 185 T HA 0.794 5.144 4.350 0.000 0.000 0.284 185 T C -0.883 173.895 174.700 0.130 0.000 1.014 185 T CA -0.661 61.452 62.100 0.022 0.000 1.051 185 T CB 1.223 70.121 68.868 0.050 0.000 1.028 185 T HN 0.686 nan 8.240 nan 0.000 0.485 186 L N 1.714 123.065 121.223 0.213 0.000 2.671 186 L HA 0.769 5.109 4.340 0.000 0.000 0.259 186 L C -1.307 175.696 176.870 0.221 0.000 1.021 186 L CA -0.533 54.443 54.840 0.226 0.000 0.871 186 L CB 2.061 44.290 42.059 0.284 0.000 1.472 186 L HN 1.067 nan 8.230 nan 0.000 0.410 187 S N 0.819 116.675 115.700 0.260 0.000 2.618 187 S HA 0.851 5.321 4.470 0.000 0.000 0.277 187 S C -1.036 173.809 174.600 0.410 0.000 1.138 187 S CA -0.562 57.814 58.200 0.294 0.000 0.844 187 S CB 1.694 65.040 63.200 0.242 0.000 1.127 187 S HN 0.841 nan 8.310 nan 0.000 0.474 188 S N 0.496 116.445 115.700 0.415 0.000 2.533 188 S HA 0.794 5.264 4.470 0.000 0.000 0.271 188 S C -1.380 173.530 174.600 0.518 0.000 1.143 188 S CA -0.305 58.153 58.200 0.429 0.000 0.891 188 S CB 1.308 64.768 63.200 0.434 0.000 1.105 188 S HN 1.663 nan 8.310 nan 0.000 0.468 189 S N 2.279 118.122 115.700 0.239 0.000 2.538 189 S HA 0.777 5.247 4.470 0.000 0.000 0.288 189 S C -1.117 173.183 174.600 -0.501 0.000 1.108 189 S CA -0.729 57.430 58.200 -0.068 0.000 0.971 189 S CB 1.367 64.613 63.200 0.077 0.000 1.041 189 S HN 1.015 nan 8.310 nan 0.000 0.483 190 V N 2.402 121.681 119.914 -1.059 0.000 2.628 190 V HA 0.731 4.851 4.120 0.000 0.000 0.306 190 V C -0.604 175.173 176.094 -0.529 0.000 1.045 190 V CA -0.097 61.640 62.300 -0.938 0.000 0.905 190 V CB 2.169 33.149 31.823 -1.406 0.000 0.997 190 V HN 1.122 nan 8.190 nan 0.000 0.436 191 T N 6.018 120.384 114.554 -0.313 0.000 2.797 191 T HA 0.689 5.039 4.350 0.000 0.000 0.279 191 T C -0.417 174.193 174.700 -0.150 0.000 0.991 191 T CA -0.269 61.716 62.100 -0.192 0.000 0.979 191 T CB 1.354 70.162 68.868 -0.100 0.000 0.943 191 T HN 0.910 nan 8.240 nan 0.000 0.444 192 V N 1.460 121.308 119.914 -0.111 0.000 3.156 192 V HA 0.853 4.973 4.120 0.000 0.000 0.311 192 V C -3.161 172.936 176.094 0.004 0.000 1.208 192 V CA -3.267 59.008 62.300 -0.043 0.000 1.063 192 V CB 1.710 33.526 31.823 -0.012 0.000 1.098 192 V HN 0.492 nan 8.190 nan 0.000 0.452 193 P HA 0.442 nan 4.420 nan 0.000 0.286 193 P C 0.417 177.778 177.300 0.101 0.000 1.261 193 P CA -0.220 62.912 63.100 0.055 0.000 0.821 193 P CB 1.401 33.127 31.700 0.044 0.000 1.013 194 S N -0.125 115.632 115.700 0.096 0.000 2.442 194 S HA -0.087 4.383 4.470 0.000 0.000 0.236 194 S C 0.933 175.593 174.600 0.101 0.000 1.007 194 S CA 1.240 59.515 58.200 0.125 0.000 0.965 194 S CB -0.616 62.638 63.200 0.090 0.000 0.773 194 S HN 0.426 nan 8.310 nan 0.000 0.504 195 S N 1.230 116.974 115.700 0.074 0.000 3.149 195 S HA 0.315 4.785 4.470 0.000 0.000 0.228 195 S C 0.542 175.181 174.600 0.066 0.000 1.393 195 S CA -0.294 57.938 58.200 0.053 0.000 1.224 195 S CB 0.004 63.226 63.200 0.036 0.000 1.112 195 S HN 0.442 nan 8.310 nan 0.000 0.502 196 T N -1.051 113.565 114.554 0.104 0.000 3.245 196 T HA 0.098 4.448 4.350 0.000 0.000 0.261 196 T C -0.798 174.028 174.700 0.210 0.000 0.842 196 T CA -0.389 61.788 62.100 0.129 0.000 0.858 196 T CB 0.221 69.167 68.868 0.130 0.000 1.262 196 T HN 0.560 nan 8.240 nan 0.000 0.587 197 W N 2.854 124.167 121.300 0.021 0.000 2.957 197 W HA 0.558 5.218 4.660 0.000 0.000 0.336 197 W C -2.869 173.665 176.519 0.025 0.000 1.087 197 W CA -1.972 55.390 57.345 0.029 0.000 1.235 197 W CB 1.817 31.297 29.460 0.034 0.000 1.399 197 W HN -0.188 nan 8.180 nan 0.000 0.480 198 P HA -0.043 nan 4.420 nan 0.000 0.245 198 P C 1.350 178.453 177.300 -0.328 0.000 1.212 198 P CA 0.976 63.504 63.100 -0.953 0.000 0.774 198 P CB 0.476 31.642 31.700 -0.891 0.000 0.999 199 S N -0.404 115.200 115.700 -0.160 0.000 2.393 199 S HA -0.175 4.295 4.470 0.000 0.000 0.235 199 S C 0.982 175.572 174.600 -0.018 0.000 1.061 199 S CA 1.499 59.663 58.200 -0.060 0.000 1.129 199 S CB -0.541 62.653 63.200 -0.009 0.000 1.011 199 S HN 0.294 nan 8.310 nan 0.000 0.436 200 E N 0.618 120.842 120.200 0.040 0.000 2.232 200 E HA 0.478 4.828 4.350 0.000 0.000 0.264 200 E C -0.556 176.127 176.600 0.137 0.000 0.973 200 E CA -0.447 56.000 56.400 0.078 0.000 0.849 200 E CB 0.620 30.377 29.700 0.095 0.000 1.198 200 E HN 0.032 nan 8.360 nan 0.000 0.407 201 T N 0.567 115.200 114.554 0.132 0.000 2.806 201 T HA 0.371 4.721 4.350 0.000 0.000 0.290 201 T C -0.130 174.698 174.700 0.212 0.000 0.966 201 T CA -0.498 61.707 62.100 0.175 0.000 1.060 201 T CB 0.615 69.551 68.868 0.114 0.000 0.927 201 T HN 0.079 nan 8.240 nan 0.000 0.485 202 V N 4.706 124.792 119.914 0.288 0.000 2.326 202 V HA 0.371 4.491 4.120 0.000 0.000 0.281 202 V C 0.259 176.503 176.094 0.249 0.000 1.015 202 V CA -0.731 61.735 62.300 0.276 0.000 0.823 202 V CB 1.248 33.233 31.823 0.271 0.000 1.009 202 V HN 1.001 nan 8.190 nan 0.000 0.436 203 T N 3.165 117.822 114.554 0.171 0.000 2.895 203 T HA 0.388 4.738 4.350 0.000 0.000 0.283 203 T C -0.304 174.321 174.700 -0.124 0.000 1.014 203 T CA -0.386 61.740 62.100 0.043 0.000 1.037 203 T CB 1.757 70.635 68.868 0.016 0.000 1.006 203 T HN 0.704 nan 8.240 nan 0.000 0.468 204 c N 3.330 121.733 118.600 -0.329 0.000 2.341 204 c HA 0.628 5.198 4.570 0.000 0.000 0.338 204 c C -0.516 173.327 174.090 -0.412 0.000 1.257 204 c CA -0.695 55.219 56.329 -0.692 0.000 1.883 204 c CB -1.077 40.998 42.510 -0.725 0.000 2.334 204 c HN 0.986 nan 8.230 nan 0.000 0.524 205 N N 3.552 122.002 118.700 -0.416 0.000 2.399 205 N HA 0.548 5.288 4.740 0.000 0.000 0.284 205 N C -1.518 173.865 175.510 -0.211 0.000 1.025 205 N CA -0.627 52.282 53.050 -0.236 0.000 0.885 205 N CB 1.900 40.292 38.487 -0.158 0.000 1.339 205 N HN 0.381 nan 8.380 nan 0.000 0.487 206 V N 1.351 121.166 119.914 -0.164 0.000 2.289 206 V HA 0.596 4.716 4.120 0.000 0.000 0.272 206 V C -0.114 175.919 176.094 -0.100 0.000 1.026 206 V CA -0.806 61.408 62.300 -0.144 0.000 0.807 206 V CB 0.703 32.434 31.823 -0.153 0.000 1.044 206 V HN 0.830 nan 8.190 nan 0.000 0.443 207 A N 2.871 125.642 122.820 -0.082 0.000 2.320 207 A HA 0.551 4.871 4.320 0.000 0.000 0.287 207 A C -0.049 177.528 177.584 -0.013 0.000 1.181 207 A CA -0.261 51.749 52.037 -0.045 0.000 0.831 207 A CB 0.040 19.014 19.000 -0.044 0.000 1.102 207 A HN 0.961 nan 8.150 nan 0.000 0.513 208 H N 4.821 123.818 119.070 -0.123 0.000 2.541 208 H HA 0.279 4.835 4.556 0.000 0.000 0.246 208 H C -2.191 173.093 175.328 -0.074 0.000 1.341 208 H CA -2.039 53.925 56.048 -0.141 0.000 1.469 208 H CB 1.135 30.793 29.762 -0.173 0.000 1.472 208 H HN 0.432 nan 8.280 nan 0.000 0.503 209 P HA -0.309 nan 4.420 nan 0.000 0.221 209 P C 1.480 178.622 177.300 -0.263 0.000 1.160 209 P CA 2.624 65.628 63.100 -0.159 0.000 0.933 209 P CB 0.128 31.779 31.700 -0.082 0.000 0.793 210 A N -0.751 121.826 122.820 -0.406 0.000 1.986 210 A HA -0.179 4.141 4.320 0.000 0.000 0.220 210 A C 1.857 179.259 177.584 -0.302 0.000 1.171 210 A CA 2.311 54.157 52.037 -0.318 0.000 0.640 210 A CB -1.237 17.628 19.000 -0.226 0.000 0.811 210 A HN 0.399 nan 8.150 nan 0.000 0.451 211 S N -2.565 112.849 115.700 -0.476 0.000 2.711 211 S HA 0.370 4.840 4.470 0.000 0.000 0.247 211 S C 0.473 174.999 174.600 -0.124 0.000 1.079 211 S CA 0.561 58.644 58.200 -0.194 0.000 1.050 211 S CB -0.117 63.049 63.200 -0.058 0.000 0.885 211 S HN 0.504 nan 8.310 nan 0.000 0.498 212 S N 1.897 117.513 115.700 -0.139 0.000 3.097 212 S HA -0.185 4.285 4.470 0.000 0.000 0.371 212 S C 0.684 175.257 174.600 -0.045 0.000 1.153 212 S CA 1.480 59.632 58.200 -0.079 0.000 1.021 212 S CB -2.062 61.106 63.200 -0.053 0.000 0.917 212 S HN 1.049 nan 8.310 nan 0.000 0.584 213 T N -0.233 114.303 114.554 -0.030 0.000 2.875 213 T HA 0.616 4.966 4.350 0.000 0.000 0.284 213 T C -0.473 174.226 174.700 -0.003 0.000 0.995 213 T CA -0.802 61.297 62.100 -0.001 0.000 1.060 213 T CB 2.075 70.962 68.868 0.032 0.000 0.967 213 T HN 0.290 nan 8.240 nan 0.000 0.476 214 K N 2.541 122.931 120.400 -0.017 0.000 2.690 214 K HA 0.477 4.797 4.320 0.000 0.000 0.243 214 K C -1.622 174.953 176.600 -0.042 0.000 0.982 214 K CA -0.649 55.619 56.287 -0.031 0.000 0.955 214 K CB 1.281 33.761 32.500 -0.034 0.000 1.185 214 K HN 0.534 nan 8.250 nan 0.000 0.467 215 V N 3.294 123.175 119.914 -0.055 0.000 2.481 215 V HA 0.324 4.444 4.120 0.000 0.000 0.286 215 V C -0.264 175.777 176.094 -0.088 0.000 1.042 215 V CA -0.497 61.763 62.300 -0.067 0.000 0.928 215 V CB 1.545 33.321 31.823 -0.079 0.000 0.986 215 V HN 0.741 nan 8.190 nan 0.000 0.462 216 D N 3.293 123.645 120.400 -0.079 0.000 2.350 216 D HA 0.627 5.267 4.640 0.000 0.000 0.245 216 D C -0.568 175.682 176.300 -0.083 0.000 1.036 216 D CA -0.633 53.312 54.000 -0.092 0.000 0.848 216 D CB 2.442 43.204 40.800 -0.065 0.000 1.307 216 D HN 0.355 nan 8.370 nan 0.000 0.469 217 K N 0.933 121.272 120.400 -0.101 0.000 2.615 217 K HA 0.152 4.472 4.320 0.000 0.000 0.249 217 K C -0.899 175.675 176.600 -0.043 0.000 0.977 217 K CA -0.745 55.503 56.287 -0.066 0.000 0.833 217 K CB 1.553 34.005 32.500 -0.081 0.000 1.208 217 K HN 0.157 nan 8.250 nan 0.000 0.443 218 K N 5.192 125.598 120.400 0.010 0.000 2.312 218 K HA 0.172 4.492 4.320 0.000 0.000 0.287 218 K C -0.438 176.227 176.600 0.108 0.000 1.062 218 K CA -0.515 55.809 56.287 0.062 0.000 0.934 218 K CB 0.576 33.118 32.500 0.069 0.000 1.027 218 K HN 0.621 nan 8.250 nan 0.000 0.478 219 I N 6.738 127.405 120.570 0.161 0.000 2.347 219 I HA 0.017 4.187 4.170 0.000 0.000 0.294 219 I C -0.386 175.950 176.117 0.365 0.000 1.090 219 I CA -0.463 60.968 61.300 0.218 0.000 1.314 219 I CB 0.373 38.486 38.000 0.188 0.000 1.423 219 I HN 0.386 nan 8.210 nan 0.000 0.503 220 V N 7.501 127.589 119.914 0.291 0.000 2.904 220 V HA 0.722 4.842 4.120 0.000 0.000 0.305 220 V C -2.128 174.218 176.094 0.420 0.000 1.067 220 V CA -1.179 61.295 62.300 0.291 0.000 1.044 220 V CB 0.450 32.362 31.823 0.150 0.000 1.050 220 V HN 0.728 nan 8.190 nan 0.000 0.475 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.263 63.100 0.272 0.000 0.800 221 P CB 0.000 31.480 31.700 -0.367 0.000 0.726