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 1bye_1_A DATA FIRST_RESID 1 DATA SEQUENCE APMKLYGAVM SWNLTRCATA LEEAGSDYEI VPINFATAEH KSPEHLVRNP DATA SEQUENCE FGQVPALQDG DLYLFESRAI CKYAARKNKP ELLREGNLEE AAMVDVWIEV DATA SEQUENCE EANQYTAALN PILFQVLISP MLGGTTDQKV VDENLEKLKK VLEVYEARLT DATA SEQUENCE KCKYLAGDFL SLADLNHVSV TLCLFATPYA SVLDAYPHVK AWWSGLMERP DATA SEQUENCE SVQKVAALMK PSA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 P HA 0.688 nan 4.420 nan 0.000 0.292 2 P C -0.815 176.517 177.300 0.053 0.000 1.283 2 P CA -0.130 62.987 63.100 0.028 0.000 0.835 2 P CB 1.162 32.863 31.700 0.002 0.000 1.017 3 M N 1.933 121.583 119.600 0.082 0.000 2.180 3 M HA 0.227 4.839 4.480 0.221 0.000 0.358 3 M C 0.451 176.809 176.300 0.097 0.000 1.233 3 M CA 0.050 55.424 55.300 0.122 0.000 1.114 3 M CB 0.881 33.590 32.600 0.182 0.000 1.594 3 M HN 0.152 nan 8.290 nan 0.000 0.467 4 K N 3.243 123.681 120.400 0.064 0.000 2.268 4 K HA 0.338 4.790 4.320 0.221 0.000 0.276 4 K C -1.286 175.257 176.600 -0.095 0.000 1.080 4 K CA -0.498 55.746 56.287 -0.072 0.000 0.910 4 K CB 0.721 33.161 32.500 -0.100 0.000 1.163 4 K HN 0.416 nan 8.250 nan 0.000 0.465 5 L N 5.678 126.865 121.223 -0.061 0.000 2.302 5 L HA 0.263 4.736 4.340 0.221 0.000 0.285 5 L C -1.137 175.664 176.870 -0.115 0.000 1.090 5 L CA -0.174 54.664 54.840 -0.003 0.000 0.866 5 L CB -0.304 41.821 42.059 0.110 0.000 1.244 5 L HN 0.430 nan 8.230 nan 0.000 0.435 6 Y N 3.503 123.875 120.300 0.120 0.000 2.357 6 Y HA 0.579 5.257 4.550 0.214 0.000 0.340 6 Y C 1.256 177.225 175.900 0.116 0.000 1.260 6 Y CA 0.674 58.853 58.100 0.132 0.000 1.425 6 Y CB 0.893 39.472 38.460 0.198 0.000 1.326 6 Y HN 0.779 nan 8.280 nan 0.000 0.580 7 G N -0.190 108.723 108.800 0.188 0.000 2.525 7 G HA2 0.334 4.426 3.960 0.221 0.000 0.685 7 G HA3 0.334 4.426 3.960 0.221 0.000 0.685 7 G C -1.104 173.759 174.900 -0.061 0.000 1.285 7 G CA -0.877 44.239 45.100 0.026 0.000 0.849 7 G HN 0.892 nan 8.290 nan 0.000 0.653 8 A N 0.142 122.839 122.820 -0.205 0.000 2.425 8 A HA 0.643 5.096 4.320 0.221 0.000 0.242 8 A C 1.687 179.244 177.584 -0.045 0.000 1.077 8 A CA 0.676 52.619 52.037 -0.156 0.000 0.781 8 A CB 1.286 20.134 19.000 -0.254 0.000 1.020 8 A HN 2.193 nan 8.150 nan 0.000 0.494 9 V N 3.232 123.151 119.914 0.007 0.000 3.510 9 V HA -0.117 4.135 4.120 0.221 0.000 0.270 9 V C 1.784 177.938 176.094 0.100 0.000 1.201 9 V CA 2.094 64.432 62.300 0.063 0.000 1.166 9 V CB -1.067 30.796 31.823 0.067 0.000 0.825 9 V HN 0.893 nan 8.190 nan 0.000 0.484 10 M N -0.375 119.275 119.600 0.084 0.000 2.288 10 M HA 0.113 4.726 4.480 0.221 0.000 0.266 10 M C 1.339 177.765 176.300 0.210 0.000 1.072 10 M CA 1.247 56.638 55.300 0.151 0.000 1.132 10 M CB -0.408 32.269 32.600 0.128 0.000 1.386 10 M HN 0.312 nan 8.290 nan 0.000 0.432 11 S N 0.959 116.718 115.700 0.099 0.000 2.563 11 S HA -0.007 4.596 4.470 0.221 0.000 0.284 11 S C 0.156 174.806 174.600 0.083 0.000 1.331 11 S CA -0.101 58.087 58.200 -0.019 0.000 1.047 11 S CB 0.246 63.436 63.200 -0.016 0.000 0.859 11 S HN 0.681 nan 8.310 nan 0.000 0.514 12 W N 3.346 124.727 121.300 0.136 0.000 2.871 12 W HA 0.505 5.306 4.660 0.234 0.000 0.340 12 W C 1.225 177.822 176.519 0.129 0.000 1.058 12 W CA -0.579 56.842 57.345 0.127 0.000 1.633 12 W CB -0.428 29.109 29.460 0.128 0.000 1.067 12 W HN 0.468 nan 8.180 nan 0.000 0.554 13 N N 2.002 120.634 118.700 -0.113 0.000 2.106 13 N HA -0.141 4.731 4.740 0.221 0.000 0.188 13 N C 1.703 177.263 175.510 0.083 0.000 1.029 13 N CA 1.793 54.848 53.050 0.009 0.000 0.848 13 N CB -0.582 37.870 38.487 -0.059 0.000 1.007 13 N HN 0.354 nan 8.380 nan 0.000 0.423 14 L N 0.845 122.107 121.223 0.066 0.000 2.027 14 L HA -0.080 4.393 4.340 0.221 0.000 0.206 14 L C 1.922 178.849 176.870 0.095 0.000 1.074 14 L CA 1.671 56.560 54.840 0.082 0.000 0.745 14 L CB -0.965 41.135 42.059 0.068 0.000 0.898 14 L HN 0.212 nan 8.230 nan 0.000 0.433 15 T N -2.662 111.973 114.554 0.135 0.000 3.155 15 T HA -0.159 4.323 4.350 0.221 0.000 0.264 15 T C 1.769 176.553 174.700 0.139 0.000 1.160 15 T CA 1.098 63.283 62.100 0.142 0.000 1.075 15 T CB -0.529 68.454 68.868 0.192 0.000 0.921 15 T HN 0.586 nan 8.240 nan 0.000 0.533 16 R N -0.184 120.405 120.500 0.148 0.000 2.105 16 R HA 0.152 4.624 4.340 0.221 0.000 0.214 16 R C 2.180 178.529 176.300 0.082 0.000 1.091 16 R CA 0.665 56.851 56.100 0.142 0.000 1.007 16 R CB -1.007 29.407 30.300 0.189 0.000 0.912 16 R HN 0.308 nan 8.270 nan 0.000 0.450 17 C N 1.621 120.957 119.300 0.061 0.000 2.336 17 C HA -0.135 4.458 4.460 0.221 0.000 0.275 17 C C 2.240 177.172 174.990 -0.096 0.000 1.175 17 C CA 1.251 60.271 59.018 0.004 0.000 1.771 17 C CB -1.215 26.533 27.740 0.014 0.000 2.030 17 C HN 0.694 nan 8.230 nan 0.000 0.442 18 A N -0.643 122.094 122.820 -0.137 0.000 2.900 18 A HA 0.322 4.774 4.320 0.221 0.000 0.246 18 A C 1.266 178.773 177.584 -0.128 0.000 1.725 18 A CA 1.370 53.234 52.037 -0.288 0.000 1.400 18 A CB -0.620 18.302 19.000 -0.129 0.000 0.973 18 A HN 0.771 nan 8.150 nan 0.000 0.635 19 T N -4.355 110.142 114.554 -0.095 0.000 3.270 19 T HA 0.283 4.766 4.350 0.221 0.000 0.279 19 T C 1.369 176.053 174.700 -0.027 0.000 0.857 19 T CA 1.292 63.376 62.100 -0.027 0.000 0.849 19 T CB -0.636 68.252 68.868 0.034 0.000 1.241 19 T HN 0.565 nan 8.240 nan 0.000 0.663 20 A N 1.887 124.683 122.820 -0.039 0.000 1.887 20 A HA 0.386 4.839 4.320 0.221 0.000 0.212 20 A C 2.031 179.590 177.584 -0.042 0.000 1.198 20 A CA 0.930 52.955 52.037 -0.019 0.000 0.628 20 A CB -0.786 18.222 19.000 0.013 0.000 0.847 20 A HN 0.480 nan 8.150 nan 0.000 0.449 21 L N 0.072 121.233 121.223 -0.104 0.000 2.064 21 L HA -0.384 4.089 4.340 0.221 0.000 0.234 21 L C 2.674 179.510 176.870 -0.056 0.000 1.103 21 L CA 2.246 56.992 54.840 -0.157 0.000 0.824 21 L CB -1.186 40.544 42.059 -0.547 0.000 0.919 21 L HN 0.434 nan 8.230 nan 0.000 0.447 22 E N -0.117 120.061 120.200 -0.038 0.000 2.023 22 E HA -0.212 4.271 4.350 0.221 0.000 0.196 22 E C 2.092 178.706 176.600 0.023 0.000 1.003 22 E CA 1.198 57.631 56.400 0.054 0.000 0.809 22 E CB -0.418 29.317 29.700 0.059 0.000 0.755 22 E HN 0.493 nan 8.360 nan 0.000 0.449 23 E N 0.708 120.906 120.200 -0.004 0.000 2.070 23 E HA -0.176 4.306 4.350 0.221 0.000 0.197 23 E C 1.949 178.545 176.600 -0.007 0.000 1.004 23 E CA 1.211 57.603 56.400 -0.013 0.000 0.805 23 E CB -0.249 29.436 29.700 -0.026 0.000 0.744 23 E HN 0.235 nan 8.360 nan 0.000 0.451 24 A N 0.067 122.885 122.820 -0.003 0.000 2.172 24 A HA 0.047 4.500 4.320 0.221 0.000 0.216 24 A C 1.707 179.296 177.584 0.009 0.000 1.154 24 A CA 1.322 53.358 52.037 -0.003 0.000 0.701 24 A CB -0.567 18.430 19.000 -0.005 0.000 0.789 24 A HN 0.338 nan 8.150 nan 0.000 0.465 25 G N -0.411 108.405 108.800 0.027 0.000 2.249 25 G HA2 -0.246 3.847 3.960 0.221 0.000 0.273 25 G HA3 -0.246 3.847 3.960 0.221 0.000 0.273 25 G C 0.438 175.373 174.900 0.059 0.000 1.036 25 G CA 0.527 45.651 45.100 0.040 0.000 0.824 25 G HN 0.612 nan 8.290 nan 0.000 0.504 26 S N -1.008 114.746 115.700 0.089 0.000 2.625 26 S HA 0.408 5.010 4.470 0.221 0.000 0.258 26 S C 0.423 175.111 174.600 0.147 0.000 1.256 26 S CA 0.372 58.633 58.200 0.102 0.000 0.983 26 S CB 0.822 64.087 63.200 0.108 0.000 1.032 26 S HN 0.461 nan 8.310 nan 0.000 0.572 27 D N 0.559 121.039 120.400 0.135 0.000 2.460 27 D HA 0.389 5.161 4.640 0.221 0.000 0.268 27 D C -1.388 174.979 176.300 0.112 0.000 1.153 27 D CA -0.448 53.605 54.000 0.088 0.000 0.929 27 D CB 0.014 40.836 40.800 0.036 0.000 1.015 27 D HN 0.437 nan 8.370 nan 0.000 0.502 28 Y N 0.350 120.652 120.300 0.005 0.000 2.446 28 Y HA 0.588 5.268 4.550 0.218 0.000 0.345 28 Y C -0.843 175.046 175.900 -0.018 0.000 0.984 28 Y CA -1.394 56.706 58.100 -0.000 0.000 1.058 28 Y CB 1.149 39.618 38.460 0.014 0.000 1.220 28 Y HN 0.042 nan 8.280 nan 0.000 0.455 29 E N 5.001 125.107 120.200 -0.157 0.000 2.151 29 E HA 0.413 4.896 4.350 0.221 0.000 0.275 29 E C -1.139 175.438 176.600 -0.037 0.000 0.936 29 E CA -0.912 55.370 56.400 -0.196 0.000 0.777 29 E CB 1.002 30.620 29.700 -0.138 0.000 1.108 29 E HN 0.849 nan 8.360 nan 0.000 0.401 30 I N 4.777 125.339 120.570 -0.013 0.000 2.329 30 I HA 0.111 4.413 4.170 0.221 0.000 0.295 30 I C -0.181 175.893 176.117 -0.072 0.000 1.109 30 I CA -0.719 60.596 61.300 0.025 0.000 1.297 30 I CB 0.420 38.485 38.000 0.108 0.000 1.433 30 I HN 0.217 nan 8.210 nan 0.000 0.509 31 V N 8.271 128.078 119.914 -0.178 0.000 2.470 31 V HA 0.145 4.397 4.120 0.221 0.000 0.276 31 V C -1.988 174.089 176.094 -0.028 0.000 1.040 31 V CA -1.328 60.886 62.300 -0.142 0.000 1.008 31 V CB 0.305 31.933 31.823 -0.324 0.000 0.990 31 V HN 0.535 nan 8.190 nan 0.000 0.477 32 P HA 0.231 nan 4.420 nan 0.000 0.276 32 P C -0.383 176.943 177.300 0.044 0.000 1.230 32 P CA -0.019 63.083 63.100 0.003 0.000 0.776 32 P CB 0.549 32.236 31.700 -0.022 0.000 0.888 33 I N 3.091 123.659 120.570 -0.003 0.000 2.664 33 I HA 0.319 4.621 4.170 0.221 0.000 0.308 33 I C 0.486 176.440 176.117 -0.272 0.000 0.984 33 I CA -0.367 60.883 61.300 -0.082 0.000 1.213 33 I CB 1.233 39.177 38.000 -0.092 0.000 1.379 33 I HN 0.336 nan 8.210 nan 0.000 0.501 34 N N 2.670 121.215 118.700 -0.257 0.000 2.399 34 N HA 0.334 5.206 4.740 0.221 0.000 0.284 34 N C 0.232 175.562 175.510 -0.299 0.000 1.025 34 N CA -0.409 52.466 53.050 -0.291 0.000 0.885 34 N CB 0.917 39.328 38.487 -0.126 0.000 1.339 34 N HN 0.213 nan 8.380 nan 0.000 0.487 35 F N 2.047 121.817 119.950 -0.301 0.000 2.171 35 F HA 0.009 4.475 4.527 -0.102 0.000 0.300 35 F C 2.324 178.008 175.800 -0.192 0.000 1.090 35 F CA 1.245 58.978 58.000 -0.445 0.000 1.293 35 F CB -0.982 37.805 39.000 -0.355 0.000 1.013 35 F HN 0.678 nan 8.300 nan 0.000 0.486 36 A N -0.298 122.553 122.820 0.052 0.000 2.019 36 A HA -0.156 4.296 4.320 0.221 0.000 0.219 36 A C 2.142 179.760 177.584 0.057 0.000 1.164 36 A CA 2.124 54.195 52.037 0.057 0.000 0.644 36 A CB -1.231 17.791 19.000 0.037 0.000 0.805 36 A HN 0.432 nan 8.150 nan 0.000 0.449 37 T N -5.220 109.364 114.554 0.050 0.000 3.040 37 T HA 0.491 4.973 4.350 0.221 0.000 0.250 37 T C 0.784 175.541 174.700 0.093 0.000 1.058 37 T CA 1.014 63.147 62.100 0.055 0.000 0.988 37 T CB 0.009 68.897 68.868 0.034 0.000 0.993 37 T HN 1.803 nan 8.240 nan 0.000 0.519 38 A N 1.356 124.266 122.820 0.149 0.000 2.876 38 A HA -0.205 4.248 4.320 0.221 0.000 0.287 38 A C 1.060 178.828 177.584 0.306 0.000 1.455 38 A CA 1.126 53.365 52.037 0.337 0.000 0.744 38 A CB -2.720 16.424 19.000 0.241 0.000 1.041 38 A HN 0.712 nan 8.150 nan 0.000 0.500 39 E N 0.151 120.450 120.200 0.164 0.000 2.077 39 E HA -0.281 4.202 4.350 0.221 0.000 0.193 39 E C 1.820 178.481 176.600 0.101 0.000 0.989 39 E CA 1.374 57.830 56.400 0.093 0.000 0.800 39 E CB -0.211 29.499 29.700 0.018 0.000 0.746 39 E HN 1.085 nan 8.360 nan 0.000 0.452 40 H N 0.505 119.470 119.070 -0.176 0.000 2.539 40 H HA -0.079 4.664 4.556 0.312 0.000 0.292 40 H C 0.900 176.136 175.328 -0.155 0.000 1.069 40 H CA 1.250 57.082 56.048 -0.360 0.000 1.244 40 H CB -0.092 29.582 29.762 -0.146 0.000 1.365 40 H HN 0.170 nan 8.280 nan 0.000 0.575 41 K N 0.713 121.075 120.400 -0.064 0.000 2.450 41 K HA 0.097 4.549 4.320 0.221 0.000 0.206 41 K C 0.595 177.175 176.600 -0.033 0.000 1.148 41 K CA 0.531 56.736 56.287 -0.137 0.000 1.014 41 K CB 0.747 33.107 32.500 -0.232 0.000 0.966 41 K HN 0.319 nan 8.250 nan 0.000 0.566 42 S N 2.838 118.549 115.700 0.019 0.000 2.574 42 S HA -0.056 4.547 4.470 0.221 0.000 0.302 42 S C -1.617 172.991 174.600 0.014 0.000 1.270 42 S CA -0.418 57.799 58.200 0.029 0.000 1.040 42 S CB 0.170 63.402 63.200 0.054 0.000 0.767 42 S HN -0.009 nan 8.310 nan 0.000 0.494 43 P HA 0.080 nan 4.420 nan 0.000 0.235 43 P C 1.033 178.308 177.300 -0.042 0.000 1.177 43 P CA 0.559 63.644 63.100 -0.027 0.000 0.785 43 P CB 0.068 31.753 31.700 -0.025 0.000 0.885 44 E N -0.064 120.119 120.200 -0.029 0.000 2.012 44 E HA -0.275 4.208 4.350 0.221 0.000 0.211 44 E C 2.169 178.714 176.600 -0.093 0.000 1.029 44 E CA 1.286 57.655 56.400 -0.052 0.000 0.867 44 E CB -0.961 28.728 29.700 -0.019 0.000 0.790 44 E HN 0.303 nan 8.360 nan 0.000 0.482 45 H N 0.639 119.623 119.070 -0.143 0.000 2.426 45 H HA -0.125 4.578 4.556 0.245 0.000 0.298 45 H C 1.910 177.131 175.328 -0.178 0.000 1.107 45 H CA 1.240 57.180 56.048 -0.180 0.000 1.298 45 H CB -0.146 29.558 29.762 -0.096 0.000 1.377 45 H HN 0.107 nan 8.280 nan 0.000 0.519 46 L N 1.352 122.560 121.223 -0.025 0.000 2.721 46 L HA -0.100 4.372 4.340 0.221 0.000 0.241 46 L C 2.346 179.087 176.870 -0.214 0.000 1.168 46 L CA 0.449 55.230 54.840 -0.098 0.000 0.866 46 L CB -0.216 41.793 42.059 -0.084 0.000 0.996 46 L HN 0.184 nan 8.230 nan 0.000 0.451 47 V N -3.888 115.832 119.914 -0.324 0.000 3.212 47 V HA 0.069 4.322 4.120 0.221 0.000 0.244 47 V C 2.165 177.716 176.094 -0.904 0.000 1.151 47 V CA 0.178 62.182 62.300 -0.494 0.000 1.119 47 V CB -0.014 31.589 31.823 -0.366 0.000 0.838 47 V HN 0.311 nan 8.190 nan 0.000 0.470 48 R N 1.664 121.761 120.500 -0.672 0.000 2.240 48 R HA 0.311 4.783 4.340 0.221 0.000 0.203 48 R C 0.388 176.643 176.300 -0.074 0.000 1.011 48 R CA 0.728 56.499 56.100 -0.549 0.000 1.007 48 R CB -0.014 29.884 30.300 -0.671 0.000 0.911 48 R HN 0.560 nan 8.270 nan 0.000 0.468 49 N N -0.601 118.047 118.700 -0.088 0.000 2.839 49 N HA 0.059 4.931 4.740 0.221 0.000 0.258 49 N C -2.577 172.814 175.510 -0.199 0.000 1.150 49 N CA -1.361 51.691 53.050 0.004 0.000 0.957 49 N CB 1.748 40.274 38.487 0.066 0.000 1.560 49 N HN -0.266 nan 8.380 nan 0.000 0.588 50 P HA 0.047 nan 4.420 nan 0.000 0.225 50 P C 1.358 178.399 177.300 -0.431 0.000 1.156 50 P CA 0.628 63.484 63.100 -0.407 0.000 0.787 50 P CB 0.160 31.590 31.700 -0.450 0.000 0.802 51 F N 0.972 120.794 119.950 -0.213 0.000 2.102 51 F HA 0.145 4.801 4.527 0.215 0.000 0.298 51 F C 1.961 177.680 175.800 -0.135 0.000 1.105 51 F CA 1.735 59.626 58.000 -0.182 0.000 1.239 51 F CB -1.456 37.393 39.000 -0.252 0.000 0.991 51 F HN 0.107 nan 8.300 nan 0.000 0.474 52 G N 0.205 109.043 108.800 0.063 0.000 2.245 52 G HA2 -0.017 4.075 3.960 0.221 0.000 0.130 52 G HA3 -0.017 4.075 3.960 0.221 0.000 0.130 52 G C -0.516 174.407 174.900 0.038 0.000 1.040 52 G CA -0.206 44.893 45.100 -0.002 0.000 0.713 52 G HN 0.506 nan 8.290 nan 0.000 0.488 53 Q N -1.101 118.779 119.800 0.134 0.000 2.501 53 Q HA 0.760 5.232 4.340 0.221 0.000 0.288 53 Q C -0.124 176.041 176.000 0.275 0.000 1.051 53 Q CA -1.023 54.900 55.803 0.200 0.000 0.788 53 Q CB 2.564 31.394 28.738 0.153 0.000 1.469 53 Q HN 1.113 nan 8.270 nan 0.000 0.416 54 V N -0.774 119.301 119.914 0.269 0.000 2.607 54 V HA 0.674 4.926 4.120 0.221 0.000 0.289 54 V C -2.373 173.852 176.094 0.218 0.000 1.053 54 V CA -1.534 60.922 62.300 0.260 0.000 0.996 54 V CB 0.750 32.660 31.823 0.145 0.000 0.995 54 V HN 0.776 nan 8.190 nan 0.000 0.476 55 P HA 0.568 nan 4.420 nan 0.000 0.279 55 P C -0.931 176.573 177.300 0.339 0.000 1.252 55 P CA -0.480 62.774 63.100 0.257 0.000 0.811 55 P CB 1.910 33.724 31.700 0.190 0.000 1.035 56 A N 2.341 125.386 122.820 0.374 0.000 2.343 56 A HA 0.475 4.927 4.320 0.221 0.000 0.316 56 A C -0.636 177.146 177.584 0.331 0.000 1.104 56 A CA -0.710 51.528 52.037 0.335 0.000 0.768 56 A CB 0.577 19.719 19.000 0.237 0.000 1.213 56 A HN 0.472 nan 8.150 nan 0.000 0.456 57 L N 1.291 122.642 121.223 0.214 0.000 2.416 57 L HA 0.242 4.714 4.340 0.221 0.000 0.272 57 L C 0.606 177.601 176.870 0.208 0.000 1.161 57 L CA 0.845 55.794 54.840 0.181 0.000 0.845 57 L CB 0.845 42.950 42.059 0.077 0.000 1.119 57 L HN 0.786 nan 8.230 nan 0.000 0.464 58 Q N 3.602 123.559 119.800 0.261 0.000 2.347 58 Q HA 0.266 4.739 4.340 0.221 0.000 0.262 58 Q C -1.454 174.645 176.000 0.164 0.000 0.980 58 Q CA -0.469 55.468 55.803 0.224 0.000 0.867 58 Q CB 0.991 29.902 28.738 0.288 0.000 1.242 58 Q HN 0.569 nan 8.270 nan 0.000 0.453 59 D N 3.336 123.821 120.400 0.142 0.000 2.620 59 D HA 0.460 5.233 4.640 0.221 0.000 0.252 59 D C 0.367 176.751 176.300 0.140 0.000 1.207 59 D CA 0.718 54.821 54.000 0.172 0.000 0.884 59 D CB 1.259 42.247 40.800 0.312 0.000 1.262 59 D HN 0.811 nan 8.370 nan 0.000 0.552 60 G N 4.870 113.738 108.800 0.115 0.000 2.514 60 G HA2 -0.266 3.827 3.960 0.221 0.000 0.265 60 G HA3 -0.266 3.827 3.960 0.221 0.000 0.265 60 G C 0.406 175.358 174.900 0.086 0.000 1.150 60 G CA 0.513 45.668 45.100 0.091 0.000 0.959 60 G HN 0.633 nan 8.290 nan 0.000 0.556 61 D N 0.066 120.514 120.400 0.080 0.000 2.440 61 D HA 0.340 5.113 4.640 0.221 0.000 0.216 61 D C 0.784 177.151 176.300 0.112 0.000 1.150 61 D CA -0.236 53.817 54.000 0.087 0.000 0.832 61 D CB 0.332 41.172 40.800 0.067 0.000 0.992 61 D HN 0.469 nan 8.370 nan 0.000 0.502 62 L N 2.602 123.875 121.223 0.083 0.000 2.315 62 L HA 0.222 4.694 4.340 0.221 0.000 0.283 62 L C -0.978 175.910 176.870 0.031 0.000 1.089 62 L CA -0.758 54.090 54.840 0.014 0.000 0.833 62 L CB -0.055 41.999 42.059 -0.008 0.000 1.170 62 L HN 0.041 nan 8.230 nan 0.000 0.442 63 Y N 4.755 125.004 120.300 -0.084 0.000 2.330 63 Y HA 0.716 5.399 4.550 0.221 0.000 0.336 63 Y C -0.956 174.814 175.900 -0.216 0.000 1.036 63 Y CA -1.648 56.389 58.100 -0.105 0.000 1.125 63 Y CB 0.397 38.825 38.460 -0.053 0.000 1.194 63 Y HN 0.408 nan 8.280 nan 0.000 0.469 64 L N 5.269 126.333 121.223 -0.265 0.000 2.352 64 L HA 0.656 5.129 4.340 0.221 0.000 0.269 64 L C -0.496 176.282 176.870 -0.154 0.000 1.034 64 L CA -0.952 53.648 54.840 -0.400 0.000 0.806 64 L CB 1.180 42.981 42.059 -0.429 0.000 1.244 64 L HN 0.844 nan 8.230 nan 0.000 0.447 65 F N -1.740 118.235 119.950 0.041 0.000 2.950 65 F HA 0.691 5.354 4.527 0.226 0.000 0.327 65 F C -1.133 174.719 175.800 0.087 0.000 1.197 65 F CA -1.381 56.680 58.000 0.102 0.000 0.954 65 F CB 0.509 39.614 39.000 0.174 0.000 1.442 65 F HN 0.395 nan 8.300 nan 0.000 0.509 66 E N 0.227 120.739 120.200 0.520 0.000 7.387 66 E HA -0.181 4.301 4.350 0.221 0.000 0.318 66 E C 0.789 177.495 176.600 0.175 0.000 0.824 66 E CA 0.621 57.204 56.400 0.306 0.000 1.347 66 E CB -1.107 28.761 29.700 0.280 0.000 0.927 66 E HN 0.905 nan 8.360 nan 0.000 0.269 67 S N 2.879 118.671 115.700 0.153 0.000 2.407 67 S HA -0.328 4.275 4.470 0.221 0.000 0.244 67 S C 1.644 176.308 174.600 0.108 0.000 1.077 67 S CA 2.121 60.395 58.200 0.123 0.000 1.159 67 S CB 0.077 63.349 63.200 0.119 0.000 1.045 67 S HN 0.531 nan 8.310 nan 0.000 0.438 68 R N 0.348 120.914 120.500 0.110 0.000 2.148 68 R HA 0.084 4.557 4.340 0.221 0.000 0.223 68 R C 2.663 179.014 176.300 0.084 0.000 1.088 68 R CA 0.934 57.096 56.100 0.103 0.000 0.985 68 R CB -0.584 29.780 30.300 0.107 0.000 0.880 68 R HN 0.550 nan 8.270 nan 0.000 0.451 69 A N 1.522 124.382 122.820 0.066 0.000 1.865 69 A HA -0.164 4.289 4.320 0.221 0.000 0.217 69 A C 2.099 179.698 177.584 0.025 0.000 1.191 69 A CA 1.309 53.361 52.037 0.025 0.000 0.623 69 A CB -0.494 18.486 19.000 -0.033 0.000 0.826 69 A HN 0.170 nan 8.150 nan 0.000 0.444 70 I N -0.249 120.335 120.570 0.024 0.000 2.493 70 I HA -0.260 4.043 4.170 0.221 0.000 0.254 70 I C 1.757 177.928 176.117 0.090 0.000 1.160 70 I CA 0.739 62.066 61.300 0.045 0.000 1.445 70 I CB -0.222 37.803 38.000 0.042 0.000 1.086 70 I HN 0.384 nan 8.210 nan 0.000 0.433 71 C N 0.081 119.431 119.300 0.084 0.000 2.522 71 C HA 0.013 4.605 4.460 0.221 0.000 0.271 71 C C 2.491 177.535 174.990 0.091 0.000 1.425 71 C CA -0.013 59.054 59.018 0.081 0.000 1.751 71 C CB -1.047 26.742 27.740 0.081 0.000 1.775 71 C HN 0.345 nan 8.230 nan 0.000 0.557 72 K N 0.690 121.152 120.400 0.103 0.000 1.995 72 K HA -0.012 4.441 4.320 0.221 0.000 0.207 72 K C 1.703 178.392 176.600 0.147 0.000 1.041 72 K CA 1.109 57.460 56.287 0.107 0.000 0.942 72 K CB -0.870 31.686 32.500 0.093 0.000 0.731 72 K HN 0.373 nan 8.250 nan 0.000 0.439 73 Y N 1.153 121.452 120.300 -0.002 0.000 2.038 73 Y HA -0.399 4.284 4.550 0.222 0.000 0.266 73 Y C 2.122 178.021 175.900 -0.000 0.000 1.220 73 Y CA 2.158 60.255 58.100 -0.005 0.000 1.107 73 Y CB -1.041 37.414 38.460 -0.009 0.000 0.932 73 Y HN 0.176 nan 8.280 nan 0.000 0.500 74 A N -0.447 122.460 122.820 0.145 0.000 1.892 74 A HA -0.216 4.237 4.320 0.221 0.000 0.218 74 A C 2.419 180.000 177.584 -0.005 0.000 1.188 74 A CA 2.691 54.750 52.037 0.036 0.000 0.631 74 A CB -1.517 17.501 19.000 0.029 0.000 0.822 74 A HN 0.595 nan 8.150 nan 0.000 0.447 75 A N -1.254 121.576 122.820 0.018 0.000 2.066 75 A HA 0.018 4.471 4.320 0.221 0.000 0.218 75 A C 2.011 179.582 177.584 -0.021 0.000 1.157 75 A CA 1.493 53.532 52.037 0.003 0.000 0.670 75 A CB -0.235 18.780 19.000 0.024 0.000 0.804 75 A HN 0.431 nan 8.150 nan 0.000 0.453 76 R N -0.918 119.562 120.500 -0.034 0.000 2.586 76 R HA 0.241 4.714 4.340 0.221 0.000 0.306 76 R C 1.116 177.330 176.300 -0.143 0.000 1.079 76 R CA 0.311 56.377 56.100 -0.057 0.000 1.083 76 R CB -0.136 30.158 30.300 -0.010 0.000 1.306 76 R HN 0.316 nan 8.270 nan 0.000 0.567 77 K N -1.318 118.989 120.400 -0.156 0.000 3.003 77 K HA 0.195 4.648 4.320 0.221 0.000 0.213 77 K C -0.182 176.345 176.600 -0.123 0.000 1.785 77 K CA 0.073 56.234 56.287 -0.211 0.000 1.275 77 K CB 0.723 33.011 32.500 -0.354 0.000 2.112 77 K HN 0.119 nan 8.250 nan 0.000 0.542 78 N N 1.484 120.129 118.700 -0.092 0.000 2.291 78 N HA 0.062 4.934 4.740 0.221 0.000 0.244 78 N C -1.000 174.488 175.510 -0.037 0.000 1.216 78 N CA 0.080 53.098 53.050 -0.054 0.000 0.879 78 N CB 1.365 39.830 38.487 -0.036 0.000 1.167 78 N HN 0.138 nan 8.380 nan 0.000 0.515 79 K N 0.751 121.128 120.400 -0.038 0.000 2.633 79 K HA 0.220 4.673 4.320 0.221 0.000 0.320 79 K C -2.989 173.596 176.600 -0.026 0.000 1.312 79 K CA -0.609 55.660 56.287 -0.029 0.000 1.081 79 K CB 1.484 33.971 32.500 -0.023 0.000 1.406 79 K HN -0.285 nan 8.250 nan 0.000 0.519 80 P HA 0.066 nan 4.420 nan 0.000 0.253 80 P C -0.390 176.895 177.300 -0.026 0.000 1.260 80 P CA 0.297 63.382 63.100 -0.026 0.000 0.800 80 P CB 0.420 32.101 31.700 -0.031 0.000 1.162 81 E N -1.018 119.165 120.200 -0.028 0.000 2.516 81 E HA -0.021 4.462 4.350 0.221 0.000 0.199 81 E C 1.429 178.025 176.600 -0.005 0.000 1.069 81 E CA 0.601 56.982 56.400 -0.032 0.000 0.876 81 E CB -0.512 29.167 29.700 -0.035 0.000 0.843 81 E HN 0.314 nan 8.360 nan 0.000 0.530 82 L N -0.461 120.768 121.223 0.009 0.000 2.316 82 L HA 0.125 4.598 4.340 0.221 0.000 0.207 82 L C 1.560 178.472 176.870 0.069 0.000 1.070 82 L CA 0.353 55.209 54.840 0.027 0.000 0.820 82 L CB 0.135 42.202 42.059 0.013 0.000 0.992 82 L HN 0.187 nan 8.230 nan 0.000 0.466 83 L N -0.813 120.442 121.223 0.054 0.000 2.558 83 L HA 0.069 4.541 4.340 0.221 0.000 0.225 83 L C 0.543 177.447 176.870 0.057 0.000 1.128 83 L CA -0.210 54.673 54.840 0.071 0.000 0.868 83 L CB -0.229 41.859 42.059 0.049 0.000 1.006 83 L HN 0.224 nan 8.230 nan 0.000 0.454 84 R N 0.935 121.434 120.500 -0.001 0.000 3.460 84 R HA -0.182 4.290 4.340 0.221 0.000 0.254 84 R C 0.121 176.386 176.300 -0.060 0.000 1.028 84 R CA 0.605 56.650 56.100 -0.091 0.000 0.688 84 R CB -2.418 27.727 30.300 -0.260 0.000 1.062 84 R HN 0.601 nan 8.270 nan 0.000 0.463 85 E N 0.052 120.238 120.200 -0.024 0.000 2.455 85 E HA 0.179 4.661 4.350 0.221 0.000 0.259 85 E C 1.357 177.936 176.600 -0.034 0.000 1.245 85 E CA 0.474 56.864 56.400 -0.016 0.000 1.013 85 E CB 0.174 29.872 29.700 -0.004 0.000 0.978 85 E HN 0.357 nan 8.360 nan 0.000 0.479 86 G N 1.128 109.914 108.800 -0.023 0.000 2.175 86 G HA2 -0.353 3.740 3.960 0.221 0.000 0.265 86 G HA3 -0.353 3.740 3.960 0.221 0.000 0.265 86 G C 0.103 174.981 174.900 -0.037 0.000 0.979 86 G CA 0.658 45.741 45.100 -0.027 0.000 0.663 86 G HN 0.615 nan 8.290 nan 0.000 0.533 87 N N 0.097 118.772 118.700 -0.042 0.000 2.675 87 N HA 0.291 5.164 4.740 0.221 0.000 0.254 87 N C 1.437 176.934 175.510 -0.022 0.000 1.224 87 N CA -0.809 52.212 53.050 -0.048 0.000 0.777 87 N CB 0.127 38.556 38.487 -0.096 0.000 1.256 87 N HN -0.029 nan 8.380 nan 0.000 0.531 88 L N 1.505 122.726 121.223 -0.003 0.000 2.081 88 L HA -0.167 4.305 4.340 0.221 0.000 0.212 88 L C 1.678 178.568 176.870 0.034 0.000 1.080 88 L CA 1.825 56.675 54.840 0.018 0.000 0.754 88 L CB -0.418 41.651 42.059 0.017 0.000 0.893 88 L HN 0.556 nan 8.230 nan 0.000 0.433 89 E N -0.163 120.054 120.200 0.029 0.000 2.072 89 E HA -0.159 4.324 4.350 0.221 0.000 0.191 89 E C 2.145 178.799 176.600 0.091 0.000 0.985 89 E CA 0.924 57.358 56.400 0.056 0.000 0.801 89 E CB -0.012 29.716 29.700 0.047 0.000 0.750 89 E HN 0.453 nan 8.360 nan 0.000 0.452 90 E N -0.377 119.853 120.200 0.051 0.000 2.170 90 E HA 0.030 4.512 4.350 0.221 0.000 0.191 90 E C 1.848 178.537 176.600 0.148 0.000 0.981 90 E CA 0.645 57.099 56.400 0.091 0.000 0.830 90 E CB 0.027 29.561 29.700 -0.277 0.000 0.775 90 E HN 0.207 nan 8.360 nan 0.000 0.470 91 A N 1.055 123.912 122.820 0.062 0.000 2.014 91 A HA 0.010 4.462 4.320 0.221 0.000 0.218 91 A C 2.218 179.873 177.584 0.120 0.000 1.163 91 A CA 1.371 53.459 52.037 0.085 0.000 0.652 91 A CB -0.221 18.802 19.000 0.039 0.000 0.808 91 A HN 0.266 nan 8.150 nan 0.000 0.449 92 A N -1.523 121.367 122.820 0.117 0.000 1.975 92 A HA 0.127 4.580 4.320 0.221 0.000 0.215 92 A C 1.901 179.586 177.584 0.168 0.000 1.170 92 A CA 1.449 53.557 52.037 0.119 0.000 0.656 92 A CB -0.377 18.677 19.000 0.090 0.000 0.821 92 A HN 0.368 nan 8.150 nan 0.000 0.449 93 M N -0.516 119.213 119.600 0.216 0.000 2.426 93 M HA -0.086 4.526 4.480 0.221 0.000 0.261 93 M C 1.529 178.030 176.300 0.334 0.000 1.068 93 M CA 1.208 56.676 55.300 0.281 0.000 1.066 93 M CB -0.387 32.377 32.600 0.274 0.000 1.399 93 M HN 0.200 nan 8.290 nan 0.000 0.449 94 V N -1.871 118.203 119.914 0.266 0.000 2.911 94 V HA -0.058 4.194 4.120 0.221 0.000 0.237 94 V C 1.679 177.905 176.094 0.220 0.000 1.156 94 V CA 0.721 63.160 62.300 0.233 0.000 1.180 94 V CB -0.057 31.909 31.823 0.239 0.000 0.932 94 V HN 0.202 nan 8.190 nan 0.000 0.483 95 D N 0.525 121.030 120.400 0.175 0.000 2.087 95 D HA -0.164 4.608 4.640 0.221 0.000 0.192 95 D C 2.162 178.536 176.300 0.123 0.000 0.993 95 D CA 1.848 55.928 54.000 0.133 0.000 0.828 95 D CB -0.332 40.528 40.800 0.100 0.000 0.968 95 D HN 0.194 nan 8.370 nan 0.000 0.448 96 V N 0.636 120.615 119.914 0.108 0.000 2.262 96 V HA -0.306 3.947 4.120 0.221 0.000 0.254 96 V C 2.170 178.249 176.094 -0.025 0.000 1.050 96 V CA 2.413 64.720 62.300 0.013 0.000 1.080 96 V CB -0.930 30.908 31.823 0.024 0.000 0.711 96 V HN 0.351 nan 8.190 nan 0.000 0.479 97 W N -0.812 120.518 121.300 0.051 0.000 2.611 97 W HA 0.080 4.871 4.660 0.220 0.000 0.251 97 W C 2.185 178.782 176.519 0.129 0.000 1.265 97 W CA 0.626 58.010 57.345 0.065 0.000 1.295 97 W CB -0.500 28.947 29.460 -0.022 0.000 1.129 97 W HN 0.264 nan 8.180 nan 0.000 0.630 98 I N 0.065 120.797 120.570 0.270 0.000 2.439 98 I HA -0.217 4.086 4.170 0.221 0.000 0.251 98 I C 2.220 178.432 176.117 0.158 0.000 1.139 98 I CA 1.050 62.480 61.300 0.218 0.000 1.438 98 I CB -0.139 37.962 38.000 0.169 0.000 1.085 98 I HN -0.112 nan 8.210 nan 0.000 0.427 99 E N 0.278 120.536 120.200 0.097 0.000 2.072 99 E HA -0.109 4.373 4.350 0.221 0.000 0.190 99 E C 2.460 179.085 176.600 0.042 0.000 0.982 99 E CA 0.923 57.352 56.400 0.048 0.000 0.803 99 E CB -0.458 29.244 29.700 0.003 0.000 0.755 99 E HN 0.268 nan 8.360 nan 0.000 0.453 100 V N 2.590 122.508 119.914 0.007 0.000 2.220 100 V HA -0.292 3.960 4.120 0.221 0.000 0.250 100 V C 2.616 178.828 176.094 0.198 0.000 1.056 100 V CA 2.328 64.648 62.300 0.032 0.000 1.016 100 V CB -0.575 31.186 31.823 -0.103 0.000 0.639 100 V HN 0.299 nan 8.190 nan 0.000 0.446 101 E N 0.597 120.968 120.200 0.285 0.000 2.070 101 E HA -0.279 4.204 4.350 0.221 0.000 0.197 101 E C 2.228 178.902 176.600 0.123 0.000 1.004 101 E CA 1.983 58.462 56.400 0.132 0.000 0.805 101 E CB -0.373 29.309 29.700 -0.029 0.000 0.744 101 E HN 0.520 nan 8.360 nan 0.000 0.451 102 A N 0.727 123.620 122.820 0.121 0.000 2.032 102 A HA -0.199 4.253 4.320 0.221 0.000 0.221 102 A C 1.751 179.379 177.584 0.072 0.000 1.165 102 A CA 2.002 54.099 52.037 0.100 0.000 0.645 102 A CB -0.209 18.846 19.000 0.091 0.000 0.807 102 A HN 0.329 nan 8.150 nan 0.000 0.453 103 N N -3.235 115.498 118.700 0.056 0.000 2.272 103 N HA 0.085 4.958 4.740 0.221 0.000 0.228 103 N C 1.284 176.794 175.510 0.001 0.000 1.206 103 N CA 0.538 53.600 53.050 0.020 0.000 0.855 103 N CB 0.269 38.756 38.487 0.001 0.000 1.248 103 N HN 0.416 nan 8.380 nan 0.000 0.476 104 Q N -1.246 118.565 119.800 0.018 0.000 2.280 104 Q HA 0.295 4.767 4.340 0.221 0.000 0.244 104 Q C 0.809 176.793 176.000 -0.027 0.000 0.847 104 Q CA 0.119 55.908 55.803 -0.023 0.000 0.945 104 Q CB 0.846 29.564 28.738 -0.034 0.000 1.115 104 Q HN 0.339 nan 8.270 nan 0.000 0.513 105 Y N -0.934 119.304 120.300 -0.103 0.000 2.472 105 Y HA 0.098 4.779 4.550 0.220 0.000 0.288 105 Y C 1.775 177.615 175.900 -0.100 0.000 1.154 105 Y CA 1.320 59.328 58.100 -0.153 0.000 1.238 105 Y CB 0.411 38.797 38.460 -0.125 0.000 1.287 105 Y HN -0.028 nan 8.280 nan 0.000 0.524 106 T N 0.439 115.042 114.554 0.081 0.000 3.014 106 T HA 0.098 4.581 4.350 0.221 0.000 0.263 106 T C 1.961 176.678 174.700 0.028 0.000 1.078 106 T CA 0.845 62.987 62.100 0.069 0.000 1.135 106 T CB -0.355 68.617 68.868 0.174 0.000 0.895 106 T HN 0.384 nan 8.240 nan 0.000 0.480 107 A N 1.514 124.340 122.820 0.011 0.000 1.968 107 A HA 0.370 4.822 4.320 0.221 0.000 0.217 107 A C 2.552 180.107 177.584 -0.049 0.000 1.169 107 A CA 1.352 53.386 52.037 -0.005 0.000 0.638 107 A CB -0.836 18.157 19.000 -0.011 0.000 0.812 107 A HN 0.490 nan 8.150 nan 0.000 0.446 108 A N -1.017 121.743 122.820 -0.099 0.000 2.016 108 A HA 0.160 4.613 4.320 0.221 0.000 0.217 108 A C 1.896 179.375 177.584 -0.175 0.000 1.162 108 A CA 1.125 53.075 52.037 -0.144 0.000 0.662 108 A CB -0.284 18.592 19.000 -0.208 0.000 0.812 108 A HN 0.363 nan 8.150 nan 0.000 0.450 109 L N 0.028 121.130 121.223 -0.203 0.000 2.131 109 L HA -0.034 4.439 4.340 0.221 0.000 0.206 109 L C 1.959 178.760 176.870 -0.115 0.000 1.087 109 L CA 1.318 56.025 54.840 -0.221 0.000 0.767 109 L CB -1.596 40.287 42.059 -0.293 0.000 0.917 109 L HN 0.325 nan 8.230 nan 0.000 0.441 110 N N 0.268 118.965 118.700 -0.004 0.000 2.027 110 N HA -0.187 4.686 4.740 0.221 0.000 0.200 110 N C -0.968 174.622 175.510 0.133 0.000 1.042 110 N CA 2.321 55.457 53.050 0.143 0.000 0.871 110 N CB -1.297 37.311 38.487 0.202 0.000 1.063 110 N HN 0.226 nan 8.380 nan 0.000 0.438 111 P HA 0.072 nan 4.420 nan 0.000 0.224 111 P C 1.363 178.698 177.300 0.058 0.000 1.157 111 P CA 0.694 63.836 63.100 0.070 0.000 0.799 111 P CB 0.071 31.762 31.700 -0.014 0.000 0.809 112 I N -0.714 119.838 120.570 -0.030 0.000 2.118 112 I HA -0.275 4.028 4.170 0.221 0.000 0.241 112 I C 2.370 178.486 176.117 -0.000 0.000 1.070 112 I CA 1.698 62.964 61.300 -0.057 0.000 1.327 112 I CB -1.035 36.887 38.000 -0.130 0.000 1.034 112 I HN -0.087 nan 8.210 nan 0.000 0.405 113 L N -0.269 120.920 121.223 -0.056 0.000 1.994 113 L HA -0.230 4.242 4.340 0.221 0.000 0.208 113 L C 2.684 179.557 176.870 0.006 0.000 1.071 113 L CA 1.427 56.174 54.840 -0.155 0.000 0.745 113 L CB -0.712 41.043 42.059 -0.507 0.000 0.892 113 L HN 0.130 nan 8.230 nan 0.000 0.431 114 F N 0.714 120.710 119.950 0.076 0.000 2.087 114 F HA -0.337 4.318 4.527 0.212 0.000 0.299 114 F C 2.823 178.666 175.800 0.072 0.000 1.100 114 F CA 1.776 59.863 58.000 0.146 0.000 1.226 114 F CB -0.190 38.899 39.000 0.148 0.000 0.983 114 F HN 0.105 nan 8.300 nan 0.000 0.479 115 Q N -0.164 119.824 119.800 0.313 0.000 2.020 115 Q HA -0.141 4.332 4.340 0.221 0.000 0.202 115 Q C 2.439 178.481 176.000 0.069 0.000 0.982 115 Q CA 2.056 57.991 55.803 0.221 0.000 0.838 115 Q CB -0.928 27.902 28.738 0.153 0.000 0.899 115 Q HN 0.396 nan 8.270 nan 0.000 0.423 116 V N 0.489 120.437 119.914 0.056 0.000 2.951 116 V HA -0.110 4.143 4.120 0.221 0.000 0.255 116 V C 2.065 178.145 176.094 -0.023 0.000 1.088 116 V CA 0.946 63.267 62.300 0.036 0.000 1.109 116 V CB -0.277 31.588 31.823 0.069 0.000 0.724 116 V HN 0.157 nan 8.190 nan 0.000 0.471 117 L N -1.213 119.976 121.223 -0.058 0.000 2.630 117 L HA 0.217 4.690 4.340 0.221 0.000 0.180 117 L C 2.180 178.976 176.870 -0.124 0.000 1.221 117 L CA 0.391 55.196 54.840 -0.059 0.000 0.853 117 L CB -0.612 41.435 42.059 -0.019 0.000 1.172 117 L HN 0.071 nan 8.230 nan 0.000 0.508 118 I N 0.471 120.906 120.570 -0.224 0.000 2.236 118 I HA -0.326 3.977 4.170 0.221 0.000 0.249 118 I C 2.833 178.695 176.117 -0.425 0.000 1.102 118 I CA 1.697 62.769 61.300 -0.380 0.000 1.365 118 I CB -0.505 37.042 38.000 -0.754 0.000 1.051 118 I HN 0.293 nan 8.210 nan 0.000 0.420 119 S N 0.377 115.796 115.700 -0.468 0.000 2.362 119 S HA 0.028 4.630 4.470 0.221 0.000 0.221 119 S C -0.329 174.202 174.600 -0.114 0.000 1.032 119 S CA 0.727 58.745 58.200 -0.304 0.000 0.973 119 S CB -1.139 62.023 63.200 -0.064 0.000 0.849 119 S HN 0.193 nan 8.310 nan 0.000 0.465 120 P HA -0.080 nan 4.420 nan 0.000 0.220 120 P C 1.310 178.588 177.300 -0.036 0.000 1.144 120 P CA 1.145 64.221 63.100 -0.040 0.000 0.800 120 P CB -0.175 31.507 31.700 -0.030 0.000 0.772 121 M N -1.752 117.816 119.600 -0.053 0.000 2.254 121 M HA -0.070 4.543 4.480 0.221 0.000 0.265 121 M C 1.449 177.738 176.300 -0.019 0.000 1.066 121 M CA 1.581 56.862 55.300 -0.032 0.000 1.123 121 M CB -0.458 32.120 32.600 -0.036 0.000 1.388 121 M HN -0.146 nan 8.290 nan 0.000 0.425 122 L N -2.725 118.483 121.223 -0.026 0.000 2.253 122 L HA 0.314 4.787 4.340 0.221 0.000 0.205 122 L C 2.098 178.975 176.870 0.012 0.000 1.078 122 L CA 1.212 56.054 54.840 0.003 0.000 0.805 122 L CB -0.997 41.075 42.059 0.021 0.000 0.963 122 L HN 0.252 nan 8.230 nan 0.000 0.459 123 G N -2.247 106.561 108.800 0.013 0.000 2.599 123 G HA2 0.446 4.539 3.960 0.221 0.000 0.196 123 G HA3 0.446 4.539 3.960 0.221 0.000 0.196 123 G C 1.050 175.960 174.900 0.016 0.000 1.148 123 G CA 0.591 45.703 45.100 0.021 0.000 0.809 123 G HN 0.447 nan 8.290 nan 0.000 0.764 124 G N -0.694 108.112 108.800 0.010 0.000 2.551 124 G HA2 0.108 4.201 3.960 0.221 0.000 0.186 124 G HA3 0.108 4.201 3.960 0.221 0.000 0.186 124 G C 0.279 175.184 174.900 0.008 0.000 1.002 124 G CA 0.767 45.871 45.100 0.008 0.000 0.723 124 G HN 1.374 nan 8.290 nan 0.000 0.481 125 T N -1.441 113.121 114.554 0.014 0.000 2.883 125 T HA 0.722 5.204 4.350 0.221 0.000 0.296 125 T C -0.927 173.793 174.700 0.033 0.000 1.117 125 T CA -0.054 62.060 62.100 0.023 0.000 1.006 125 T CB 2.621 71.507 68.868 0.029 0.000 1.191 125 T HN 0.364 nan 8.240 nan 0.000 0.508 126 T N 1.554 116.132 114.554 0.041 0.000 2.861 126 T HA 0.434 4.916 4.350 0.221 0.000 0.287 126 T C -1.181 173.553 174.700 0.056 0.000 1.003 126 T CA -0.608 61.527 62.100 0.059 0.000 0.977 126 T CB 1.555 70.457 68.868 0.058 0.000 0.996 126 T HN 0.740 nan 8.240 nan 0.000 0.448 127 D N 2.308 122.747 120.400 0.065 0.000 2.402 127 D HA 0.082 4.855 4.640 0.221 0.000 0.235 127 D C 0.953 177.266 176.300 0.021 0.000 1.226 127 D CA -0.115 53.908 54.000 0.038 0.000 0.918 127 D CB 1.333 42.152 40.800 0.033 0.000 1.043 127 D HN 0.447 nan 8.370 nan 0.000 0.506 128 Q N 2.816 122.627 119.800 0.018 0.000 2.561 128 Q HA -0.122 4.351 4.340 0.221 0.000 0.217 128 Q C 0.956 176.940 176.000 -0.028 0.000 0.980 128 Q CA 1.333 57.137 55.803 0.002 0.000 0.927 128 Q CB 0.224 28.973 28.738 0.018 0.000 0.980 128 Q HN 0.277 nan 8.270 nan 0.000 0.525 129 K N -2.141 118.245 120.400 -0.025 0.000 2.244 129 K HA 0.083 4.535 4.320 0.221 0.000 0.200 129 K C 1.654 178.223 176.600 -0.051 0.000 1.052 129 K CA 0.685 56.950 56.287 -0.037 0.000 0.980 129 K CB 0.310 32.795 32.500 -0.026 0.000 0.838 129 K HN -0.009 nan 8.250 nan 0.000 0.481 130 V N 0.939 120.830 119.914 -0.039 0.000 2.231 130 V HA -0.294 3.959 4.120 0.221 0.000 0.248 130 V C 2.129 178.174 176.094 -0.083 0.000 1.054 130 V CA 1.863 64.134 62.300 -0.049 0.000 1.015 130 V CB -0.668 31.141 31.823 -0.023 0.000 0.638 130 V HN 0.039 nan 8.190 nan 0.000 0.444 131 V N 0.267 120.127 119.914 -0.089 0.000 2.250 131 V HA -0.339 3.913 4.120 0.221 0.000 0.250 131 V C 2.351 178.281 176.094 -0.273 0.000 1.060 131 V CA 2.461 64.645 62.300 -0.193 0.000 1.030 131 V CB -0.861 30.850 31.823 -0.188 0.000 0.643 131 V HN 0.549 nan 8.190 nan 0.000 0.445 132 D N -0.068 120.210 120.400 -0.204 0.000 2.149 132 D HA -0.187 4.585 4.640 0.221 0.000 0.198 132 D C 2.211 178.426 176.300 -0.142 0.000 0.990 132 D CA 1.809 55.704 54.000 -0.174 0.000 0.839 132 D CB -0.096 40.641 40.800 -0.106 0.000 0.948 132 D HN 0.858 nan 8.370 nan 0.000 0.460 133 E N -0.092 120.039 120.200 -0.116 0.000 2.318 133 E HA -0.025 4.458 4.350 0.221 0.000 0.193 133 E C 1.255 177.792 176.600 -0.105 0.000 0.998 133 E CA 0.679 57.023 56.400 -0.093 0.000 0.859 133 E CB -0.104 29.553 29.700 -0.071 0.000 0.812 133 E HN 0.118 nan 8.360 nan 0.000 0.492 134 N N 0.088 118.713 118.700 -0.126 0.000 2.405 134 N HA 0.059 4.932 4.740 0.221 0.000 0.175 134 N C 1.208 176.616 175.510 -0.171 0.000 1.051 134 N CA 0.098 53.067 53.050 -0.135 0.000 0.899 134 N CB 0.053 38.467 38.487 -0.121 0.000 1.000 134 N HN -0.003 nan 8.380 nan 0.000 0.451 135 L N 1.831 122.927 121.223 -0.210 0.000 2.010 135 L HA -0.268 4.204 4.340 0.221 0.000 0.219 135 L C 1.612 178.390 176.870 -0.154 0.000 1.077 135 L CA 1.915 56.623 54.840 -0.220 0.000 0.773 135 L CB -0.536 41.344 42.059 -0.297 0.000 0.892 135 L HN 0.283 nan 8.230 nan 0.000 0.436 136 E N -1.490 118.638 120.200 -0.120 0.000 2.208 136 E HA -0.209 4.274 4.350 0.221 0.000 0.193 136 E C 2.130 178.675 176.600 -0.090 0.000 0.988 136 E CA 0.806 57.156 56.400 -0.084 0.000 0.828 136 E CB -0.233 29.429 29.700 -0.062 0.000 0.763 136 E HN 0.419 nan 8.360 nan 0.000 0.478 137 K N 0.885 121.221 120.400 -0.107 0.000 2.097 137 K HA -0.097 4.356 4.320 0.221 0.000 0.206 137 K C 2.043 178.553 176.600 -0.149 0.000 1.049 137 K CA 0.709 56.929 56.287 -0.112 0.000 0.933 137 K CB 0.005 32.440 32.500 -0.109 0.000 0.717 137 K HN 0.139 nan 8.250 nan 0.000 0.442 138 L N 1.325 122.440 121.223 -0.180 0.000 2.156 138 L HA -0.120 4.352 4.340 0.221 0.000 0.208 138 L C 1.464 178.197 176.870 -0.227 0.000 1.095 138 L CA 1.715 56.407 54.840 -0.246 0.000 0.770 138 L CB -0.399 41.488 42.059 -0.288 0.000 0.914 138 L HN 0.169 nan 8.230 nan 0.000 0.439 139 K N -0.143 120.173 120.400 -0.140 0.000 2.209 139 K HA -0.217 4.235 4.320 0.221 0.000 0.204 139 K C 1.952 178.495 176.600 -0.095 0.000 1.048 139 K CA 1.019 57.264 56.287 -0.070 0.000 0.940 139 K CB 0.114 32.651 32.500 0.063 0.000 0.729 139 K HN 0.145 nan 8.250 nan 0.000 0.451 140 K N 1.006 121.345 120.400 -0.102 0.000 2.031 140 K HA -0.040 4.412 4.320 0.221 0.000 0.205 140 K C 1.949 178.470 176.600 -0.133 0.000 1.049 140 K CA 0.655 56.891 56.287 -0.084 0.000 0.939 140 K CB -0.042 32.412 32.500 -0.076 0.000 0.717 140 K HN -0.134 nan 8.250 nan 0.000 0.438 141 V N 1.305 121.099 119.914 -0.201 0.000 2.427 141 V HA -0.222 4.030 4.120 0.221 0.000 0.248 141 V C 2.109 177.973 176.094 -0.383 0.000 1.051 141 V CA 1.416 63.550 62.300 -0.276 0.000 1.048 141 V CB -0.410 31.223 31.823 -0.317 0.000 0.666 141 V HN 0.284 nan 8.190 nan 0.000 0.456 142 L N -0.223 120.734 121.223 -0.442 0.000 1.976 142 L HA -0.283 4.190 4.340 0.221 0.000 0.223 142 L C 2.775 179.438 176.870 -0.345 0.000 1.081 142 L CA 2.072 56.584 54.840 -0.548 0.000 0.784 142 L CB -1.006 40.417 42.059 -1.060 0.000 0.896 142 L HN 0.367 nan 8.230 nan 0.000 0.438 143 E N -0.082 119.968 120.200 -0.249 0.000 2.108 143 E HA -0.254 4.229 4.350 0.221 0.000 0.203 143 E C 2.226 178.859 176.600 0.056 0.000 1.022 143 E CA 1.759 58.170 56.400 0.019 0.000 0.823 143 E CB -0.770 28.983 29.700 0.088 0.000 0.744 143 E HN 0.382 nan 8.360 nan 0.000 0.456 144 V N 1.240 121.193 119.914 0.064 0.000 2.214 144 V HA -0.321 3.931 4.120 0.221 0.000 0.247 144 V C 2.181 178.449 176.094 0.290 0.000 1.051 144 V CA 2.273 64.680 62.300 0.178 0.000 1.003 144 V CB -0.939 31.009 31.823 0.208 0.000 0.635 144 V HN 0.131 nan 8.190 nan 0.000 0.447 145 Y N 0.590 120.922 120.300 0.053 0.000 2.024 145 Y HA -0.380 4.302 4.550 0.220 0.000 0.257 145 Y C 2.617 178.459 175.900 -0.096 0.000 1.233 145 Y CA 2.215 60.279 58.100 -0.060 0.000 1.087 145 Y CB -1.355 37.037 38.460 -0.115 0.000 0.905 145 Y HN 0.337 nan 8.280 nan 0.000 0.503 146 E N -0.296 119.967 120.200 0.106 0.000 2.097 146 E HA -0.231 4.251 4.350 0.221 0.000 0.196 146 E C 2.263 178.849 176.600 -0.023 0.000 1.000 146 E CA 1.496 57.938 56.400 0.070 0.000 0.804 146 E CB -0.438 29.364 29.700 0.169 0.000 0.740 146 E HN 0.417 nan 8.360 nan 0.000 0.454 147 A N 0.502 123.335 122.820 0.021 0.000 1.845 147 A HA -0.197 4.256 4.320 0.221 0.000 0.215 147 A C 2.237 179.797 177.584 -0.041 0.000 1.195 147 A CA 2.029 54.062 52.037 -0.006 0.000 0.616 147 A CB -0.638 18.388 19.000 0.042 0.000 0.832 147 A HN 0.212 nan 8.150 nan 0.000 0.443 148 R N 0.177 120.666 120.500 -0.019 0.000 2.115 148 R HA 0.027 4.500 4.340 0.221 0.000 0.230 148 R C 0.653 176.818 176.300 -0.224 0.000 1.111 148 R CA 1.187 57.217 56.100 -0.117 0.000 0.976 148 R CB -0.734 29.440 30.300 -0.210 0.000 0.870 148 R HN 0.460 nan 8.270 nan 0.000 0.445 149 L N 1.013 122.102 121.223 -0.223 0.000 2.990 149 L HA 0.312 4.784 4.340 0.221 0.000 0.231 149 L C -0.083 176.771 176.870 -0.027 0.000 1.341 149 L CA -0.079 54.654 54.840 -0.179 0.000 1.208 149 L CB 0.412 42.343 42.059 -0.214 0.000 1.571 149 L HN 0.149 nan 8.230 nan 0.000 0.453 150 T N -3.976 110.523 114.554 -0.091 0.000 2.993 150 T HA 0.045 4.527 4.350 0.221 0.000 0.260 150 T C 1.546 176.220 174.700 -0.042 0.000 0.939 150 T CA -0.325 61.728 62.100 -0.079 0.000 0.886 150 T CB 0.527 69.229 68.868 -0.277 0.000 1.209 150 T HN -0.045 nan 8.240 nan 0.000 0.518 151 K N 0.773 121.134 120.400 -0.065 0.000 2.314 151 K HA 0.325 4.778 4.320 0.221 0.000 0.198 151 K C -0.072 176.496 176.600 -0.054 0.000 1.045 151 K CA 0.185 56.443 56.287 -0.049 0.000 0.988 151 K CB 0.041 32.510 32.500 -0.052 0.000 0.783 151 K HN 0.387 nan 8.250 nan 0.000 0.484 152 C N -0.802 118.450 119.300 -0.081 0.000 3.170 152 C HA 0.355 4.947 4.460 0.221 0.000 0.319 152 C C 1.013 175.945 174.990 -0.096 0.000 1.260 152 C CA -1.257 57.700 59.018 -0.102 0.000 1.374 152 C CB 2.175 29.798 27.740 -0.194 0.000 1.739 152 C HN 0.237 nan 8.230 nan 0.000 0.479 153 K N 0.193 120.547 120.400 -0.076 0.000 1.973 153 K HA -0.007 4.446 4.320 0.221 0.000 0.210 153 K C 0.029 176.484 176.600 -0.242 0.000 1.045 153 K CA 1.791 57.989 56.287 -0.150 0.000 0.937 153 K CB -0.104 32.330 32.500 -0.110 0.000 0.721 153 K HN 0.613 nan 8.250 nan 0.000 0.438 154 Y N -0.501 119.732 120.300 -0.112 0.000 2.645 154 Y HA 0.020 4.702 4.550 0.220 0.000 0.341 154 Y C 1.471 177.147 175.900 -0.373 0.000 1.234 154 Y CA -0.843 57.197 58.100 -0.101 0.000 1.352 154 Y CB 0.130 38.501 38.460 -0.149 0.000 1.556 154 Y HN -0.224 nan 8.280 nan 0.000 0.607 155 L N 0.770 121.860 121.223 -0.221 0.000 1.950 155 L HA -0.031 4.442 4.340 0.221 0.000 0.210 155 L C 1.901 178.257 176.870 -0.857 0.000 1.079 155 L CA 2.244 56.639 54.840 -0.741 0.000 0.754 155 L CB -1.192 40.425 42.059 -0.736 0.000 0.889 155 L HN 0.743 nan 8.230 nan 0.000 0.433 156 A N -1.604 120.761 122.820 -0.758 0.000 2.359 156 A HA 0.563 5.015 4.320 0.221 0.000 0.240 156 A C 0.758 177.872 177.584 -0.783 0.000 1.306 156 A CA 0.630 52.213 52.037 -0.756 0.000 0.898 156 A CB -1.012 17.730 19.000 -0.429 0.000 0.956 156 A HN 0.542 nan 8.150 nan 0.000 0.497 157 G N -0.728 107.668 108.800 -0.674 0.000 2.351 157 G HA2 0.256 4.348 3.960 0.221 0.000 0.279 157 G HA3 0.256 4.348 3.960 0.221 0.000 0.279 157 G C -0.867 173.940 174.900 -0.154 0.000 1.297 157 G CA 0.069 44.924 45.100 -0.408 0.000 0.886 157 G HN 0.098 nan 8.290 nan 0.000 0.493 158 D N -0.265 120.217 120.400 0.136 0.000 2.398 158 D HA 0.245 5.017 4.640 0.221 0.000 0.210 158 D C 0.817 177.335 176.300 0.363 0.000 1.094 158 D CA -0.231 53.906 54.000 0.228 0.000 0.839 158 D CB 0.044 40.942 40.800 0.164 0.000 0.963 158 D HN 0.428 nan 8.370 nan 0.000 0.506 159 F N 1.251 121.227 119.950 0.043 0.000 2.572 159 F HA 0.239 4.898 4.527 0.221 0.000 0.370 159 F C 0.409 175.922 175.800 -0.478 0.000 1.103 159 F CA -1.951 55.974 58.000 -0.125 0.000 1.286 159 F CB 0.024 38.958 39.000 -0.110 0.000 1.105 159 F HN -0.155 nan 8.300 nan 0.000 0.583 160 L N 3.473 124.240 121.223 -0.762 0.000 2.464 160 L HA 0.571 5.043 4.340 0.221 0.000 0.264 160 L C -0.286 176.394 176.870 -0.317 0.000 1.199 160 L CA 0.154 54.392 54.840 -1.003 0.000 0.818 160 L CB 0.805 42.331 42.059 -0.888 0.000 1.102 160 L HN 1.043 nan 8.230 nan 0.000 0.473 161 S N 2.162 117.725 115.700 -0.228 0.000 2.587 161 S HA 0.282 4.884 4.470 0.221 0.000 0.269 161 S C 0.376 174.961 174.600 -0.025 0.000 1.154 161 S CA -0.878 57.298 58.200 -0.040 0.000 0.824 161 S CB 0.873 64.072 63.200 -0.003 0.000 1.118 161 S HN 0.742 nan 8.310 nan 0.000 0.462 162 L N 1.313 122.557 121.223 0.035 0.000 1.978 162 L HA -0.282 4.191 4.340 0.221 0.000 0.235 162 L C 2.693 179.620 176.870 0.095 0.000 1.094 162 L CA 2.548 57.428 54.840 0.066 0.000 0.814 162 L CB -1.226 40.888 42.059 0.091 0.000 0.911 162 L HN 1.155 nan 8.230 nan 0.000 0.442 163 A N 0.120 123.016 122.820 0.126 0.000 3.315 163 A HA -0.499 3.954 4.320 0.221 0.000 0.311 163 A C 1.513 179.151 177.584 0.089 0.000 2.852 163 A CA 3.020 55.130 52.037 0.122 0.000 0.940 163 A CB -1.928 17.079 19.000 0.012 0.000 0.861 163 A HN 0.674 nan 8.150 nan 0.000 0.392 164 D N -0.697 119.711 120.400 0.013 0.000 2.219 164 D HA 0.039 4.812 4.640 0.221 0.000 0.205 164 D C 1.669 178.020 176.300 0.085 0.000 0.970 164 D CA 1.071 55.092 54.000 0.035 0.000 0.851 164 D CB -0.162 40.709 40.800 0.120 0.000 0.943 164 D HN 0.293 nan 8.370 nan 0.000 0.488 165 L N 0.641 121.910 121.223 0.077 0.000 2.072 165 L HA -0.038 4.435 4.340 0.221 0.000 0.205 165 L C 1.564 178.543 176.870 0.183 0.000 1.079 165 L CA 1.356 56.247 54.840 0.085 0.000 0.752 165 L CB -1.366 40.719 42.059 0.043 0.000 0.906 165 L HN 0.084 nan 8.230 nan 0.000 0.436 166 N N -1.222 117.615 118.700 0.229 0.000 2.430 166 N HA -0.195 4.678 4.740 0.221 0.000 0.186 166 N C 1.481 177.201 175.510 0.349 0.000 1.032 166 N CA 0.578 53.791 53.050 0.272 0.000 0.893 166 N CB -0.074 38.572 38.487 0.266 0.000 0.957 166 N HN 0.522 nan 8.380 nan 0.000 0.442 167 H N -1.032 118.169 119.070 0.218 0.000 2.547 167 H HA 0.044 4.733 4.556 0.222 0.000 0.272 167 H C 1.645 177.157 175.328 0.306 0.000 0.989 167 H CA 0.276 56.468 56.048 0.240 0.000 1.214 167 H CB 0.535 30.451 29.762 0.256 0.000 1.389 167 H HN 0.123 nan 8.280 nan 0.000 0.577 168 V N -0.116 120.057 119.914 0.431 0.000 2.407 168 V HA -0.207 4.045 4.120 0.221 0.000 0.245 168 V C 2.551 178.945 176.094 0.501 0.000 1.041 168 V CA 1.280 63.909 62.300 0.548 0.000 1.040 168 V CB -0.263 31.712 31.823 0.253 0.000 0.671 168 V HN 0.328 nan 8.190 nan 0.000 0.455 169 S N 0.647 116.552 115.700 0.342 0.000 2.401 169 S HA -0.246 4.357 4.470 0.221 0.000 0.236 169 S C 1.991 176.750 174.600 0.265 0.000 1.058 169 S CA 2.683 61.064 58.200 0.303 0.000 1.151 169 S CB -0.353 63.031 63.200 0.308 0.000 1.049 169 S HN 0.548 nan 8.310 nan 0.000 0.432 170 V N -1.145 118.907 119.914 0.230 0.000 2.649 170 V HA 0.062 4.314 4.120 0.221 0.000 0.248 170 V C 2.179 178.292 176.094 0.030 0.000 1.054 170 V CA 1.747 64.078 62.300 0.051 0.000 1.073 170 V CB -1.621 30.249 31.823 0.079 0.000 0.699 170 V HN 0.488 nan 8.190 nan 0.000 0.463 171 T N 1.400 116.022 114.554 0.114 0.000 2.881 171 T HA -0.012 4.470 4.350 0.221 0.000 0.270 171 T C 1.807 176.510 174.700 0.005 0.000 1.068 171 T CA 1.943 63.974 62.100 -0.115 0.000 1.131 171 T CB -0.370 68.039 68.868 -0.765 0.000 0.871 171 T HN 0.425 nan 8.240 nan 0.000 0.479 172 L N 0.145 121.477 121.223 0.182 0.000 2.023 172 L HA -0.028 4.445 4.340 0.221 0.000 0.205 172 L C 2.920 179.942 176.870 0.254 0.000 1.073 172 L CA 0.864 55.893 54.840 0.316 0.000 0.745 172 L CB -0.679 41.564 42.059 0.306 0.000 0.900 172 L HN 0.287 nan 8.230 nan 0.000 0.435 173 C N -0.188 119.178 119.300 0.111 0.000 2.401 173 C HA -0.219 4.374 4.460 0.221 0.000 0.276 173 C C 2.770 177.729 174.990 -0.053 0.000 1.233 173 C CA 0.908 59.916 59.018 -0.016 0.000 1.753 173 C CB -0.871 26.739 27.740 -0.216 0.000 2.029 173 C HN 0.495 nan 8.230 nan 0.000 0.478 174 L N 0.137 121.317 121.223 -0.073 0.000 2.089 174 L HA -0.167 4.305 4.340 0.221 0.000 0.213 174 L C 1.798 178.553 176.870 -0.190 0.000 1.079 174 L CA 2.157 56.909 54.840 -0.147 0.000 0.758 174 L CB -0.880 41.054 42.059 -0.207 0.000 0.891 174 L HN 0.312 nan 8.230 nan 0.000 0.433 175 F N -0.582 119.331 119.950 -0.061 0.000 2.748 175 F HA 0.152 4.810 4.527 0.219 0.000 0.299 175 F C 2.316 178.103 175.800 -0.021 0.000 1.154 175 F CA 0.545 58.534 58.000 -0.019 0.000 1.446 175 F CB -1.116 37.913 39.000 0.049 0.000 1.112 175 F HN 0.180 nan 8.300 nan 0.000 0.584 176 A N -0.386 122.485 122.820 0.086 0.000 1.930 176 A HA -0.070 4.383 4.320 0.221 0.000 0.217 176 A C 1.546 179.099 177.584 -0.052 0.000 1.175 176 A CA 1.626 53.677 52.037 0.023 0.000 0.627 176 A CB -1.049 17.959 19.000 0.012 0.000 0.815 176 A HN 0.315 nan 8.150 nan 0.000 0.443 177 T N -4.393 110.096 114.554 -0.108 0.000 2.948 177 T HA 0.530 5.012 4.350 0.221 0.000 0.285 177 T C -2.336 172.182 174.700 -0.303 0.000 1.019 177 T CA -1.723 60.277 62.100 -0.166 0.000 1.013 177 T CB 1.667 70.482 68.868 -0.089 0.000 1.117 177 T HN 0.002 nan 8.240 nan 0.000 0.533 178 P HA 0.125 nan 4.420 nan 0.000 0.245 178 P C -0.278 176.611 177.300 -0.686 0.000 1.212 178 P CA 0.271 63.020 63.100 -0.585 0.000 0.774 178 P CB -0.344 31.021 31.700 -0.559 0.000 0.999 179 Y N -0.504 119.710 120.300 -0.143 0.000 2.746 179 Y HA 0.475 5.156 4.550 0.219 0.000 0.312 179 Y C 1.782 177.539 175.900 -0.238 0.000 1.117 179 Y CA -0.506 57.499 58.100 -0.158 0.000 1.324 179 Y CB -0.675 37.699 38.460 -0.145 0.000 1.173 179 Y HN -0.037 nan 8.280 nan 0.000 0.529 180 A N -0.907 121.755 122.820 -0.265 0.000 2.345 180 A HA 0.074 4.527 4.320 0.221 0.000 0.225 180 A C 1.998 179.357 177.584 -0.376 0.000 1.243 180 A CA 0.662 52.363 52.037 -0.561 0.000 0.875 180 A CB -0.100 18.282 19.000 -1.030 0.000 0.929 180 A HN 0.278 nan 8.150 nan 0.000 0.502 181 S N -0.088 115.519 115.700 -0.154 0.000 2.562 181 S HA -0.045 4.558 4.470 0.221 0.000 0.221 181 S C 1.750 176.359 174.600 0.016 0.000 0.975 181 S CA 1.115 59.290 58.200 -0.041 0.000 0.918 181 S CB -0.589 62.600 63.200 -0.018 0.000 0.772 181 S HN 0.865 nan 8.310 nan 0.000 0.531 182 V N 0.045 119.968 119.914 0.015 0.000 2.871 182 V HA 0.115 4.368 4.120 0.221 0.000 0.256 182 V C 1.771 178.011 176.094 0.244 0.000 1.082 182 V CA 1.241 63.605 62.300 0.108 0.000 1.105 182 V CB -0.960 30.909 31.823 0.078 0.000 0.713 182 V HN 0.493 nan 8.190 nan 0.000 0.473 183 L N 0.441 121.775 121.223 0.185 0.000 2.552 183 L HA 0.051 4.523 4.340 0.221 0.000 0.227 183 L C 2.036 179.081 176.870 0.293 0.000 1.146 183 L CA 0.858 55.880 54.840 0.304 0.000 0.858 183 L CB -0.877 41.337 42.059 0.258 0.000 0.969 183 L HN 0.225 nan 8.230 nan 0.000 0.451 184 D N 1.100 121.609 120.400 0.183 0.000 2.218 184 D HA -0.144 4.629 4.640 0.221 0.000 0.204 184 D C 2.197 178.524 176.300 0.045 0.000 0.976 184 D CA 1.374 55.447 54.000 0.121 0.000 0.853 184 D CB 0.079 40.924 40.800 0.074 0.000 0.939 184 D HN 0.364 nan 8.370 nan 0.000 0.481 185 A N -0.364 122.415 122.820 -0.068 0.000 2.208 185 A HA -0.037 4.415 4.320 0.221 0.000 0.209 185 A C -0.038 177.214 177.584 -0.553 0.000 1.161 185 A CA 0.269 52.062 52.037 -0.406 0.000 0.782 185 A CB -0.309 18.288 19.000 -0.672 0.000 0.816 185 A HN 0.205 nan 8.150 nan 0.000 0.477 186 Y N -1.605 118.751 120.300 0.094 0.000 2.787 186 Y HA 0.355 5.037 4.550 0.221 0.000 0.352 186 Y C -2.165 173.834 175.900 0.165 0.000 1.027 186 Y CA -2.587 55.585 58.100 0.121 0.000 1.219 186 Y CB 0.656 39.185 38.460 0.115 0.000 1.110 186 Y HN 0.066 nan 8.280 nan 0.000 0.614 187 P HA -0.228 nan 4.420 nan 0.000 0.216 187 P C 1.395 178.802 177.300 0.178 0.000 1.157 187 P CA 2.020 65.244 63.100 0.206 0.000 0.880 187 P CB 0.170 31.973 31.700 0.172 0.000 0.791 188 H N -1.631 117.513 119.070 0.124 0.000 2.456 188 H HA -0.043 4.645 4.556 0.221 0.000 0.296 188 H C 1.829 177.233 175.328 0.127 0.000 1.079 188 H CA 0.720 56.827 56.048 0.098 0.000 1.322 188 H CB -0.468 29.319 29.762 0.043 0.000 1.388 188 H HN 0.026 nan 8.280 nan 0.000 0.538 189 V N 0.867 120.958 119.914 0.294 0.000 2.488 189 V HA -0.168 4.084 4.120 0.221 0.000 0.246 189 V C 2.467 178.863 176.094 0.504 0.000 1.046 189 V CA 1.317 63.797 62.300 0.301 0.000 1.053 189 V CB -0.158 31.803 31.823 0.230 0.000 0.679 189 V HN 0.180 nan 8.190 nan 0.000 0.458 190 K N 0.748 121.386 120.400 0.395 0.000 2.063 190 K HA -0.174 4.278 4.320 0.221 0.000 0.208 190 K C 2.068 178.864 176.600 0.327 0.000 1.048 190 K CA 1.798 58.310 56.287 0.376 0.000 0.928 190 K CB -0.628 32.035 32.500 0.272 0.000 0.713 190 K HN 0.437 nan 8.250 nan 0.000 0.442 191 A N 0.247 123.202 122.820 0.224 0.000 1.834 191 A HA -0.221 4.231 4.320 0.221 0.000 0.216 191 A C 2.136 179.832 177.584 0.187 0.000 1.203 191 A CA 1.905 54.021 52.037 0.130 0.000 0.621 191 A CB -1.544 17.479 19.000 0.040 0.000 0.841 191 A HN 0.738 nan 8.150 nan 0.000 0.446 192 W N -0.449 120.855 121.300 0.007 0.000 2.325 192 W HA -0.235 4.557 4.660 0.220 0.000 0.299 192 W C 2.126 178.703 176.519 0.096 0.000 1.215 192 W CA 1.802 59.135 57.345 -0.019 0.000 1.244 192 W CB -0.311 29.130 29.460 -0.032 0.000 1.140 192 W HN 0.554 nan 8.180 nan 0.000 0.523 193 W N 1.809 123.202 121.300 0.156 0.000 2.378 193 W HA -0.227 4.565 4.660 0.220 0.000 0.313 193 W C 2.594 178.993 176.519 -0.201 0.000 1.197 193 W CA 2.567 59.775 57.345 -0.228 0.000 1.304 193 W CB -1.024 28.506 29.460 0.117 0.000 1.148 193 W HN 0.088 nan 8.180 nan 0.000 0.494 194 S N 0.739 116.406 115.700 -0.054 0.000 2.355 194 S HA -0.111 4.492 4.470 0.221 0.000 0.222 194 S C 2.164 176.610 174.600 -0.257 0.000 1.031 194 S CA 1.744 59.830 58.200 -0.191 0.000 0.993 194 S CB -1.537 61.667 63.200 0.006 0.000 0.859 194 S HN 0.310 nan 8.310 nan 0.000 0.453 195 G N 2.152 110.845 108.800 -0.178 0.000 2.663 195 G HA2 -0.284 3.809 3.960 0.221 0.000 0.222 195 G HA3 -0.284 3.809 3.960 0.221 0.000 0.222 195 G C 1.379 176.101 174.900 -0.298 0.000 1.146 195 G CA 1.482 46.461 45.100 -0.202 0.000 0.764 195 G HN 0.800 nan 8.290 nan 0.000 0.608 196 L N -1.251 119.689 121.223 -0.472 0.000 2.640 196 L HA 0.469 4.942 4.340 0.221 0.000 0.230 196 L C 1.937 178.419 176.870 -0.648 0.000 1.123 196 L CA 0.325 54.855 54.840 -0.515 0.000 0.900 196 L CB 0.275 41.943 42.059 -0.652 0.000 1.146 196 L HN 0.013 nan 8.230 nan 0.000 0.484 197 M N -0.733 118.447 119.600 -0.700 0.000 2.541 197 M HA 0.088 4.701 4.480 0.221 0.000 0.252 197 M C 1.506 177.597 176.300 -0.348 0.000 1.125 197 M CA 0.880 55.809 55.300 -0.619 0.000 1.091 197 M CB -0.200 32.012 32.600 -0.647 0.000 1.420 197 M HN 0.405 nan 8.290 nan 0.000 0.486 198 E N 0.128 120.159 120.200 -0.281 0.000 2.170 198 E HA 0.032 4.515 4.350 0.221 0.000 0.191 198 E C 0.340 176.852 176.600 -0.147 0.000 0.981 198 E CA -0.057 56.235 56.400 -0.179 0.000 0.830 198 E CB 0.276 29.890 29.700 -0.143 0.000 0.775 198 E HN 0.380 nan 8.360 nan 0.000 0.470 199 R N 2.299 122.702 120.500 -0.162 0.000 2.478 199 R HA -0.091 4.381 4.340 0.221 0.000 0.281 199 R C -1.601 174.636 176.300 -0.106 0.000 0.939 199 R CA -0.468 55.558 56.100 -0.124 0.000 1.120 199 R CB -0.085 30.129 30.300 -0.144 0.000 0.885 199 R HN 0.150 nan 8.270 nan 0.000 0.415 200 P HA -0.319 nan 4.420 nan 0.000 0.212 200 P C 1.211 178.481 177.300 -0.049 0.000 1.174 200 P CA 2.226 65.294 63.100 -0.053 0.000 0.934 200 P CB -0.221 31.459 31.700 -0.034 0.000 0.791 201 S N -0.735 114.941 115.700 -0.040 0.000 2.413 201 S HA -0.161 4.442 4.470 0.221 0.000 0.237 201 S C 2.115 176.685 174.600 -0.050 0.000 1.044 201 S CA 1.935 60.118 58.200 -0.028 0.000 1.024 201 S CB -1.880 61.306 63.200 -0.024 0.000 0.829 201 S HN 0.045 nan 8.310 nan 0.000 0.475 202 V N 1.659 121.510 119.914 -0.105 0.000 2.548 202 V HA -0.122 4.130 4.120 0.221 0.000 0.249 202 V C 2.727 178.759 176.094 -0.103 0.000 1.055 202 V CA 1.965 64.182 62.300 -0.138 0.000 1.065 202 V CB -0.743 30.907 31.823 -0.288 0.000 0.681 202 V HN 0.566 nan 8.190 nan 0.000 0.462 203 Q N -0.454 119.290 119.800 -0.094 0.000 2.212 203 Q HA -0.140 4.332 4.340 0.221 0.000 0.199 203 Q C 2.238 178.225 176.000 -0.022 0.000 0.950 203 Q CA 0.934 56.697 55.803 -0.066 0.000 0.863 203 Q CB -0.212 28.483 28.738 -0.070 0.000 0.944 203 Q HN 0.344 nan 8.270 nan 0.000 0.465 204 K N 0.969 121.363 120.400 -0.010 0.000 2.074 204 K HA -0.138 4.315 4.320 0.221 0.000 0.209 204 K C 1.676 178.302 176.600 0.042 0.000 1.048 204 K CA 1.395 57.695 56.287 0.022 0.000 0.926 204 K CB -0.530 31.993 32.500 0.039 0.000 0.713 204 K HN 0.077 nan 8.250 nan 0.000 0.444 205 V N 0.629 120.568 119.914 0.042 0.000 2.591 205 V HA -0.053 4.200 4.120 0.221 0.000 0.249 205 V C 2.266 178.398 176.094 0.064 0.000 1.053 205 V CA 1.354 63.693 62.300 0.065 0.000 1.068 205 V CB -0.618 31.248 31.823 0.071 0.000 0.689 205 V HN 0.443 nan 8.190 nan 0.000 0.462 206 A N 0.121 122.963 122.820 0.036 0.000 1.986 206 A HA -0.148 4.304 4.320 0.221 0.000 0.220 206 A C 2.111 179.722 177.584 0.044 0.000 1.171 206 A CA 2.353 54.413 52.037 0.038 0.000 0.640 206 A CB -0.381 18.617 19.000 -0.004 0.000 0.811 206 A HN 0.646 nan 8.150 nan 0.000 0.451 207 A N -2.094 120.748 122.820 0.036 0.000 2.431 207 A HA 0.466 4.919 4.320 0.221 0.000 0.239 207 A C 1.520 179.130 177.584 0.043 0.000 1.230 207 A CA 0.402 52.459 52.037 0.034 0.000 0.928 207 A CB -0.129 18.883 19.000 0.019 0.000 1.006 207 A HN 0.455 nan 8.150 nan 0.000 0.520 208 L N -0.712 120.545 121.223 0.056 0.000 2.275 208 L HA 0.078 4.550 4.340 0.221 0.000 0.215 208 L C 1.906 178.820 176.870 0.073 0.000 1.119 208 L CA 1.666 56.546 54.840 0.067 0.000 0.790 208 L CB -0.519 41.592 42.059 0.086 0.000 0.919 208 L HN 0.457 nan 8.230 nan 0.000 0.443 209 M N -0.661 118.987 119.600 0.080 0.000 2.198 209 M HA 0.043 4.656 4.480 0.221 0.000 0.218 209 M C 0.680 177.025 176.300 0.075 0.000 1.236 209 M CA 0.489 55.844 55.300 0.091 0.000 1.176 209 M CB -0.220 32.448 32.600 0.112 0.000 1.109 209 M HN -0.002 nan 8.290 nan 0.000 0.449 210 K N 2.120 122.563 120.400 0.071 0.000 2.518 210 K HA 0.009 4.461 4.320 0.221 0.000 0.276 210 K C -2.295 174.331 176.600 0.044 0.000 0.974 210 K CA -0.951 55.369 56.287 0.055 0.000 0.986 210 K CB -0.057 32.474 32.500 0.053 0.000 0.901 210 K HN -0.011 nan 8.250 nan 0.000 0.497 211 P HA -0.243 nan 4.420 nan 0.000 0.219 211 P C 0.186 177.500 177.300 0.024 0.000 0.910 211 P CA 0.654 63.770 63.100 0.027 0.000 1.033 211 P CB -0.015 31.699 31.700 0.022 0.000 0.630 212 S N -3.134 112.577 115.700 0.019 0.000 2.998 212 S HA 0.665 5.268 4.470 0.221 0.000 0.323 212 S C -0.620 173.989 174.600 0.016 0.000 1.141 212 S CA -0.276 57.934 58.200 0.017 0.000 0.873 212 S CB 0.580 63.786 63.200 0.011 0.000 1.315 212 S HN 0.412 nan 8.310 nan 0.000 0.637 213 A N 0.000 122.828 122.820 0.013 0.000 2.254 213 A HA 0.000 4.453 4.320 0.221 0.000 0.244 213 A CA 0.000 52.044 52.037 0.012 0.000 0.836 213 A CB 0.000 19.006 19.000 0.010 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486