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 2wju_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYSN IRGRMESIRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKEKAL IDMYIEGIAD DATA SEQUENCE LGEMILLLPF TQPEEQDAKL ALIQEKTKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPMDEK SLEESRKIFR F 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.055 52.037 0.031 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 E N 2.284 122.505 120.200 0.033 0.000 2.608 3 E HA 0.106 4.457 4.350 0.001 0.000 0.259 3 E C -0.146 176.484 176.600 0.050 0.000 0.951 3 E CA 0.197 56.616 56.400 0.033 0.000 0.945 3 E CB 0.541 30.256 29.700 0.026 0.000 0.916 3 E HN 0.468 nan 8.360 nan 0.000 0.477 4 K N 3.935 124.362 120.400 0.045 0.000 2.440 4 K HA 0.075 4.396 4.320 0.001 0.000 0.270 4 K C -2.121 174.527 176.600 0.080 0.000 0.980 4 K CA -1.326 55.001 56.287 0.066 0.000 0.953 4 K CB -0.019 32.510 32.500 0.048 0.000 0.925 4 K HN 0.475 nan 8.250 nan 0.000 0.497 5 P HA -0.046 nan 4.420 nan 0.000 0.264 5 P C -0.930 176.413 177.300 0.072 0.000 1.193 5 P CA 0.395 63.553 63.100 0.097 0.000 0.763 5 P CB 0.445 32.207 31.700 0.104 0.000 0.810 6 K N 3.754 124.162 120.400 0.012 0.000 2.293 6 K HA 0.346 4.666 4.320 0.001 0.000 0.267 6 K C -1.162 175.354 176.600 -0.140 0.000 1.010 6 K CA -0.790 55.451 56.287 -0.077 0.000 0.875 6 K CB 0.515 32.950 32.500 -0.109 0.000 1.106 6 K HN 0.288 nan 8.250 nan 0.000 0.450 7 L N 5.435 126.547 121.223 -0.184 0.000 2.265 7 L HA 0.242 4.582 4.340 0.001 0.000 0.289 7 L C -0.136 176.619 176.870 -0.193 0.000 1.033 7 L CA -0.233 54.526 54.840 -0.134 0.000 0.814 7 L CB 0.847 42.839 42.059 -0.112 0.000 1.203 7 L HN 0.476 nan 8.230 nan 0.000 0.423 8 H N 4.642 123.760 119.070 0.081 0.000 2.640 8 H HA 0.426 4.983 4.556 0.001 0.000 0.297 8 H C -1.172 174.342 175.328 0.310 0.000 1.073 8 H CA -0.177 55.955 56.048 0.140 0.000 1.305 8 H CB 1.121 30.945 29.762 0.103 0.000 1.404 8 H HN 0.498 nan 8.280 nan 0.000 0.459 9 Y N 0.499 120.943 120.300 0.240 0.000 2.774 9 Y HA 0.066 4.617 4.550 0.001 0.000 0.346 9 Y C -0.365 175.744 175.900 0.347 0.000 1.222 9 Y CA -0.874 57.401 58.100 0.292 0.000 1.088 9 Y CB 1.067 39.679 38.460 0.253 0.000 1.354 9 Y HN 0.593 nan 8.280 nan 0.000 0.455 10 S N 0.816 116.554 115.700 0.063 0.000 2.617 10 S HA 0.179 4.650 4.470 0.001 0.000 0.259 10 S C 0.041 174.853 174.600 0.353 0.000 1.301 10 S CA -0.410 57.888 58.200 0.164 0.000 0.984 10 S CB 0.481 63.689 63.200 0.013 0.000 0.954 10 S HN 0.609 nan 8.310 nan 0.000 0.572 11 N N 1.051 119.817 118.700 0.110 0.000 3.303 11 N HA 0.303 5.044 4.740 0.001 0.000 0.304 11 N C -0.407 175.134 175.510 0.052 0.000 1.302 11 N CA -0.537 52.444 53.050 -0.115 0.000 1.213 11 N CB -1.275 36.908 38.487 -0.507 0.000 1.481 11 N HN 0.687 nan 8.380 nan 0.000 0.546 12 I N -3.317 117.402 120.570 0.248 0.000 3.279 12 I HA 0.531 4.702 4.170 0.001 0.000 0.315 12 I C 0.908 177.206 176.117 0.301 0.000 1.187 12 I CA -1.138 60.313 61.300 0.252 0.000 0.953 12 I CB 1.720 39.899 38.000 0.299 0.000 1.279 12 I HN -0.202 nan 8.210 nan 0.000 0.465 13 R N 1.342 121.974 120.500 0.219 0.000 2.089 13 R HA 0.202 4.543 4.340 0.001 0.000 0.222 13 R C 1.309 177.706 176.300 0.162 0.000 1.151 13 R CA 1.755 57.957 56.100 0.170 0.000 0.908 13 R CB -0.975 29.371 30.300 0.076 0.000 0.813 13 R HN 1.043 nan 8.270 nan 0.000 0.440 14 G N 0.392 109.309 108.800 0.195 0.000 2.582 14 G HA2 -0.383 3.578 3.960 0.001 0.000 0.288 14 G HA3 -0.383 3.578 3.960 0.001 0.000 0.288 14 G C 0.277 175.175 174.900 -0.004 0.000 1.247 14 G CA 0.648 45.882 45.100 0.223 0.000 0.972 14 G HN 0.446 nan 8.290 nan 0.000 0.557 15 R N -0.537 119.904 120.500 -0.098 0.000 2.310 15 R HA 0.255 4.596 4.340 0.001 0.000 0.202 15 R C 2.226 178.313 176.300 -0.356 0.000 0.933 15 R CA 0.963 56.947 56.100 -0.193 0.000 1.054 15 R CB -0.009 30.228 30.300 -0.105 0.000 0.985 15 R HN 0.411 nan 8.270 nan 0.000 0.489 16 M N 0.035 119.267 119.600 -0.614 0.000 2.461 16 M HA 0.075 4.555 4.480 0.001 0.000 0.255 16 M C 1.636 177.841 176.300 -0.158 0.000 1.137 16 M CA 1.132 56.143 55.300 -0.482 0.000 1.086 16 M CB 0.544 32.691 32.600 -0.755 0.000 1.356 16 M HN -0.186 nan 8.290 nan 0.000 0.487 17 E N -0.136 120.043 120.200 -0.036 0.000 2.153 17 E HA -0.156 4.195 4.350 0.001 0.000 0.194 17 E C 1.867 178.658 176.600 0.320 0.000 0.988 17 E CA 1.777 58.303 56.400 0.209 0.000 0.811 17 E CB -0.143 29.727 29.700 0.283 0.000 0.746 17 E HN 0.622 nan 8.360 nan 0.000 0.466 18 S N -0.552 115.230 115.700 0.137 0.000 2.402 18 S HA -0.110 4.361 4.470 0.001 0.000 0.229 18 S C 2.035 176.698 174.600 0.104 0.000 1.021 18 S CA 0.970 59.229 58.200 0.099 0.000 0.974 18 S CB -0.447 62.700 63.200 -0.088 0.000 0.800 18 S HN 0.323 nan 8.310 nan 0.000 0.484 19 I N 1.666 122.240 120.570 0.007 0.000 2.202 19 I HA -0.123 4.048 4.170 0.001 0.000 0.242 19 I C 3.049 179.090 176.117 -0.127 0.000 1.091 19 I CA 1.176 62.439 61.300 -0.062 0.000 1.368 19 I CB -0.335 37.590 38.000 -0.124 0.000 1.058 19 I HN 0.213 nan 8.210 nan 0.000 0.410 20 R N -0.113 120.314 120.500 -0.121 0.000 2.112 20 R HA -0.250 4.090 4.340 0.001 0.000 0.242 20 R C 2.144 178.305 176.300 -0.232 0.000 1.137 20 R CA 2.329 58.344 56.100 -0.142 0.000 0.944 20 R CB -0.679 29.750 30.300 0.214 0.000 0.857 20 R HN 0.329 nan 8.270 nan 0.000 0.435 21 W N 0.686 121.848 121.300 -0.230 0.000 2.317 21 W HA -0.221 4.439 4.660 0.001 0.000 0.318 21 W C 2.173 178.463 176.519 -0.383 0.000 1.227 21 W CA 1.024 58.121 57.345 -0.413 0.000 1.269 21 W CB -0.747 28.687 29.460 -0.044 0.000 1.155 21 W HN 0.110 nan 8.180 nan 0.000 0.484 22 L N -0.284 120.968 121.223 0.047 0.000 2.093 22 L HA -0.114 4.227 4.340 0.001 0.000 0.208 22 L C 2.097 178.891 176.870 -0.128 0.000 1.085 22 L CA 1.771 56.602 54.840 -0.015 0.000 0.755 22 L CB -0.928 41.171 42.059 0.067 0.000 0.904 22 L HN -0.012 nan 8.230 nan 0.000 0.435 23 L N -1.252 119.868 121.223 -0.172 0.000 2.109 23 L HA -0.105 4.236 4.340 0.001 0.000 0.207 23 L C 2.590 179.361 176.870 -0.165 0.000 1.086 23 L CA 0.953 55.687 54.840 -0.177 0.000 0.760 23 L CB -0.779 41.183 42.059 -0.161 0.000 0.910 23 L HN 0.315 nan 8.230 nan 0.000 0.437 24 A N 0.153 122.811 122.820 -0.270 0.000 1.855 24 A HA -0.154 4.167 4.320 0.001 0.000 0.215 24 A C 2.531 179.933 177.584 -0.303 0.000 1.191 24 A CA 1.632 53.440 52.037 -0.381 0.000 0.613 24 A CB -0.834 17.486 19.000 -1.134 0.000 0.829 24 A HN 0.360 nan 8.150 nan 0.000 0.442 25 A N -0.343 122.296 122.820 -0.301 0.000 1.978 25 A HA 0.146 4.467 4.320 0.001 0.000 0.220 25 A C 2.251 179.753 177.584 -0.136 0.000 1.170 25 A CA 2.019 53.961 52.037 -0.158 0.000 0.636 25 A CB -0.761 18.191 19.000 -0.079 0.000 0.810 25 A HN 1.149 nan 8.150 nan 0.000 0.448 26 A N -1.933 120.776 122.820 -0.185 0.000 2.251 26 A HA 0.425 4.745 4.320 0.001 0.000 0.209 26 A C 1.715 179.146 177.584 -0.256 0.000 1.187 26 A CA 1.114 53.017 52.037 -0.225 0.000 0.823 26 A CB -0.906 17.885 19.000 -0.347 0.000 0.846 26 A HN 1.906 nan 8.150 nan 0.000 0.486 27 G N -1.138 107.543 108.800 -0.198 0.000 2.147 27 G HA2 -0.188 3.772 3.960 0.001 0.000 0.244 27 G HA3 -0.188 3.772 3.960 0.001 0.000 0.244 27 G C 0.057 174.860 174.900 -0.160 0.000 1.005 27 G CA 0.163 45.174 45.100 -0.148 0.000 0.713 27 G HN 0.846 nan 8.290 nan 0.000 0.515 28 V N 0.974 120.765 119.914 -0.206 0.000 2.432 28 V HA 0.418 4.539 4.120 0.001 0.000 0.275 28 V C 0.420 176.507 176.094 -0.012 0.000 1.043 28 V CA -1.002 61.210 62.300 -0.147 0.000 0.925 28 V CB 1.644 33.319 31.823 -0.246 0.000 0.985 28 V HN 0.282 nan 8.190 nan 0.000 0.466 29 E N 4.872 125.055 120.200 -0.028 0.000 2.259 29 E HA 0.385 4.736 4.350 0.001 0.000 0.281 29 E C -0.587 176.026 176.600 0.022 0.000 1.037 29 E CA 0.040 56.393 56.400 -0.077 0.000 0.854 29 E CB 1.209 30.859 29.700 -0.084 0.000 1.051 29 E HN 0.572 nan 8.360 nan 0.000 0.409 30 F N -0.422 119.501 119.950 -0.045 0.000 2.611 30 F HA 0.605 5.133 4.527 0.001 0.000 0.324 30 F C -0.033 175.733 175.800 -0.056 0.000 1.061 30 F CA -1.208 56.766 58.000 -0.044 0.000 0.954 30 F CB 1.150 40.125 39.000 -0.043 0.000 1.301 30 F HN 0.087 nan 8.300 nan 0.000 0.482 31 E N 0.641 120.939 120.200 0.163 0.000 2.207 31 E HA 0.348 4.699 4.350 0.001 0.000 0.270 31 E C -1.315 175.306 176.600 0.036 0.000 0.927 31 E CA -0.964 55.448 56.400 0.020 0.000 0.799 31 E CB 2.242 31.917 29.700 -0.043 0.000 1.172 31 E HN 0.620 nan 8.360 nan 0.000 0.404 32 E N 1.994 122.111 120.200 -0.137 0.000 2.165 32 E HA 0.195 4.546 4.350 0.001 0.000 0.266 32 E C -0.824 175.395 176.600 -0.634 0.000 0.889 32 E CA -0.531 55.638 56.400 -0.385 0.000 0.756 32 E CB 1.948 31.318 29.700 -0.549 0.000 1.131 32 E HN 0.116 nan 8.360 nan 0.000 0.411 33 K N 4.206 124.294 120.400 -0.520 0.000 2.299 33 K HA 0.229 4.550 4.320 0.001 0.000 0.268 33 K C -1.021 175.450 176.600 -0.215 0.000 1.075 33 K CA -0.512 55.550 56.287 -0.376 0.000 0.936 33 K CB 0.297 32.624 32.500 -0.289 0.000 1.228 33 K HN 0.270 nan 8.250 nan 0.000 0.454 34 F N 4.192 124.177 119.950 0.059 0.000 2.456 34 F HA 0.238 4.765 4.527 0.001 0.000 0.358 34 F C 0.824 176.664 175.800 0.067 0.000 1.095 34 F CA -0.578 57.470 58.000 0.081 0.000 1.216 34 F CB 0.404 39.447 39.000 0.072 0.000 1.125 34 F HN 0.279 nan 8.300 nan 0.000 0.549 35 I N 4.586 125.312 120.570 0.260 0.000 2.337 35 I HA 0.125 4.296 4.170 0.001 0.000 0.291 35 I C 0.948 177.096 176.117 0.052 0.000 1.046 35 I CA 0.065 61.433 61.300 0.113 0.000 1.324 35 I CB 0.878 38.902 38.000 0.039 0.000 1.409 35 I HN 0.673 nan 8.210 nan 0.000 0.494 36 K N 3.365 123.788 120.400 0.038 0.000 2.334 36 K HA 0.114 4.435 4.320 0.001 0.000 0.195 36 K C 0.404 176.978 176.600 -0.043 0.000 1.045 36 K CA 0.292 56.582 56.287 0.006 0.000 1.004 36 K CB 0.404 32.923 32.500 0.031 0.000 0.837 36 K HN 0.757 nan 8.250 nan 0.000 0.510 37 S N -1.707 113.958 115.700 -0.058 0.000 2.685 37 S HA 0.539 5.010 4.470 0.001 0.000 0.282 37 S C 0.714 175.246 174.600 -0.112 0.000 1.159 37 S CA -0.528 57.623 58.200 -0.081 0.000 0.833 37 S CB 1.472 64.645 63.200 -0.045 0.000 1.151 37 S HN -0.027 nan 8.310 nan 0.000 0.485 38 A N 0.562 123.319 122.820 -0.106 0.000 1.940 38 A HA -0.046 4.275 4.320 0.001 0.000 0.219 38 A C 1.830 179.383 177.584 -0.052 0.000 1.176 38 A CA 2.036 54.017 52.037 -0.093 0.000 0.631 38 A CB -1.215 17.747 19.000 -0.064 0.000 0.814 38 A HN 0.840 nan 8.150 nan 0.000 0.446 39 E N 0.633 120.812 120.200 -0.035 0.000 2.051 39 E HA -0.153 4.197 4.350 0.001 0.000 0.192 39 E C 1.579 178.177 176.600 -0.005 0.000 0.991 39 E CA 1.492 57.883 56.400 -0.015 0.000 0.799 39 E CB -0.348 29.347 29.700 -0.009 0.000 0.748 39 E HN 0.620 nan 8.360 nan 0.000 0.449 40 D N -0.035 120.363 120.400 -0.005 0.000 2.133 40 D HA -0.175 4.466 4.640 0.001 0.000 0.195 40 D C 1.829 178.144 176.300 0.024 0.000 0.997 40 D CA 0.670 54.682 54.000 0.020 0.000 0.840 40 D CB -0.342 40.474 40.800 0.026 0.000 0.947 40 D HN 0.081 nan 8.370 nan 0.000 0.452 41 L N 1.065 122.284 121.223 -0.008 0.000 2.017 41 L HA -0.144 4.197 4.340 0.001 0.000 0.208 41 L C 1.344 178.227 176.870 0.022 0.000 1.073 41 L CA 1.886 56.731 54.840 0.008 0.000 0.745 41 L CB -0.685 41.353 42.059 -0.036 0.000 0.894 41 L HN -0.147 nan 8.230 nan 0.000 0.432 42 D N -0.176 120.228 120.400 0.008 0.000 2.104 42 D HA -0.264 4.377 4.640 0.001 0.000 0.194 42 D C 2.139 178.441 176.300 0.003 0.000 0.994 42 D CA 1.650 55.654 54.000 0.007 0.000 0.830 42 D CB -0.148 40.651 40.800 -0.000 0.000 0.959 42 D HN 0.398 nan 8.370 nan 0.000 0.452 43 K N 0.454 120.860 120.400 0.010 0.000 2.074 43 K HA -0.135 4.186 4.320 0.001 0.000 0.209 43 K C 2.240 178.847 176.600 0.012 0.000 1.048 43 K CA 0.885 57.179 56.287 0.012 0.000 0.926 43 K CB -0.207 32.312 32.500 0.033 0.000 0.713 43 K HN 0.096 nan 8.250 nan 0.000 0.444 44 L N 0.287 121.536 121.223 0.043 0.000 2.056 44 L HA -0.139 4.202 4.340 0.001 0.000 0.207 44 L C 2.654 179.526 176.870 0.003 0.000 1.078 44 L CA 1.283 56.165 54.840 0.069 0.000 0.749 44 L CB -0.289 41.812 42.059 0.069 0.000 0.901 44 L HN 0.170 nan 8.230 nan 0.000 0.433 45 R N -0.191 120.309 120.500 0.001 0.000 2.073 45 R HA -0.147 4.193 4.340 0.001 0.000 0.234 45 R C 2.151 178.412 176.300 -0.064 0.000 1.134 45 R CA 1.645 57.734 56.100 -0.018 0.000 0.952 45 R CB -0.445 29.858 30.300 0.006 0.000 0.850 45 R HN 0.392 nan 8.270 nan 0.000 0.433 46 N N 0.844 119.505 118.700 -0.065 0.000 2.069 46 N HA -0.145 4.596 4.740 0.001 0.000 0.191 46 N C 1.001 176.418 175.510 -0.154 0.000 1.031 46 N CA 1.325 54.325 53.050 -0.084 0.000 0.852 46 N CB -0.392 38.060 38.487 -0.058 0.000 1.018 46 N HN 0.190 nan 8.380 nan 0.000 0.423 47 D N -0.257 120.002 120.400 -0.235 0.000 2.378 47 D HA 0.076 4.717 4.640 0.001 0.000 0.227 47 D C 0.974 176.891 176.300 -0.637 0.000 1.012 47 D CA 0.633 54.365 54.000 -0.447 0.000 0.905 47 D CB -0.189 40.267 40.800 -0.573 0.000 0.895 47 D HN 0.405 nan 8.370 nan 0.000 0.532 48 G N 0.687 109.249 108.800 -0.397 0.000 2.136 48 G HA2 -0.340 3.620 3.960 0.001 0.000 0.242 48 G HA3 -0.340 3.620 3.960 0.001 0.000 0.242 48 G C 0.548 175.320 174.900 -0.213 0.000 0.989 48 G CA 0.028 44.962 45.100 -0.276 0.000 0.682 48 G HN 0.301 nan 8.290 nan 0.000 0.522 49 Y N -0.322 119.933 120.300 -0.076 0.000 2.544 49 Y HA 0.398 4.949 4.550 0.001 0.000 0.286 49 Y C 1.671 177.514 175.900 -0.096 0.000 1.141 49 Y CA 0.136 58.178 58.100 -0.098 0.000 1.299 49 Y CB 0.291 38.665 38.460 -0.142 0.000 1.030 49 Y HN 0.337 nan 8.280 nan 0.000 0.543 50 L N 0.099 121.346 121.223 0.040 0.000 2.316 50 L HA 0.278 4.619 4.340 0.001 0.000 0.280 50 L C 1.248 178.076 176.870 -0.069 0.000 1.006 50 L CA -0.229 54.618 54.840 0.011 0.000 0.836 50 L CB 1.549 43.637 42.059 0.048 0.000 1.221 50 L HN 0.090 nan 8.230 nan 0.000 0.418 51 M N 2.424 121.924 119.600 -0.167 0.000 2.149 51 M HA -0.123 4.358 4.480 0.001 0.000 0.261 51 M C 0.415 176.375 176.300 -0.567 0.000 1.064 51 M CA 2.320 57.360 55.300 -0.434 0.000 1.102 51 M CB 0.168 32.363 32.600 -0.676 0.000 1.369 51 M HN 0.508 nan 8.290 nan 0.000 0.408 52 F N 0.541 120.499 119.950 0.013 0.000 2.708 52 F HA 0.260 4.788 4.527 0.001 0.000 0.300 52 F C 0.333 176.142 175.800 0.015 0.000 1.118 52 F CA -0.579 57.427 58.000 0.009 0.000 1.307 52 F CB 0.121 39.123 39.000 0.004 0.000 0.986 52 F HN 0.178 nan 8.300 nan 0.000 0.522 53 Q N -0.164 119.701 119.800 0.110 0.000 2.481 53 Q HA -0.250 4.091 4.340 0.001 0.000 0.272 53 Q C -0.484 175.587 176.000 0.118 0.000 1.157 53 Q CA 0.804 56.660 55.803 0.087 0.000 0.935 53 Q CB -2.358 26.421 28.738 0.067 0.000 1.338 53 Q HN 0.587 nan 8.270 nan 0.000 0.494 54 Q N -0.695 119.192 119.800 0.144 0.000 2.451 54 Q HA 0.772 5.113 4.340 0.001 0.000 0.281 54 Q C -0.032 176.069 176.000 0.168 0.000 1.099 54 Q CA -0.700 55.191 55.803 0.148 0.000 0.806 54 Q CB 2.618 31.428 28.738 0.120 0.000 1.419 54 Q HN 0.156 nan 8.270 nan 0.000 0.427 55 V N -2.202 117.835 119.914 0.205 0.000 2.975 55 V HA 0.686 4.806 4.120 0.001 0.000 0.318 55 V C -2.548 173.725 176.094 0.297 0.000 1.077 55 V CA -2.611 59.854 62.300 0.276 0.000 1.000 55 V CB 0.699 32.744 31.823 0.369 0.000 1.066 55 V HN 0.586 nan 8.190 nan 0.000 0.452 56 P HA 0.237 nan 4.420 nan 0.000 0.267 56 P C -0.641 176.783 177.300 0.207 0.000 1.200 56 P CA 0.089 63.368 63.100 0.299 0.000 0.772 56 P CB 0.235 31.963 31.700 0.047 0.000 0.855 57 M N 2.856 122.592 119.600 0.227 0.000 2.326 57 M HA 0.380 4.861 4.480 0.001 0.000 0.292 57 M C -1.947 174.467 176.300 0.189 0.000 1.081 57 M CA -0.845 54.557 55.300 0.170 0.000 0.919 57 M CB 2.202 34.880 32.600 0.130 0.000 1.634 57 M HN -0.004 nan 8.290 nan 0.000 0.451 58 V N 4.179 124.161 119.914 0.113 0.000 2.540 58 V HA 0.405 4.525 4.120 0.001 0.000 0.302 58 V C -0.473 175.660 176.094 0.066 0.000 1.035 58 V CA -0.725 61.626 62.300 0.084 0.000 0.873 58 V CB 2.105 33.944 31.823 0.026 0.000 0.992 58 V HN 0.784 nan 8.190 nan 0.000 0.428 59 E N 4.747 124.992 120.200 0.074 0.000 2.001 59 E HA 0.548 4.899 4.350 0.001 0.000 0.279 59 E C -0.820 175.798 176.600 0.031 0.000 1.045 59 E CA -0.087 56.333 56.400 0.034 0.000 0.833 59 E CB 1.750 31.472 29.700 0.037 0.000 1.077 59 E HN 0.559 nan 8.360 nan 0.000 0.397 60 I N 2.409 122.988 120.570 0.016 0.000 2.607 60 I HA 0.123 4.294 4.170 0.001 0.000 0.290 60 I C -1.103 175.034 176.117 0.034 0.000 1.129 60 I CA -0.484 60.853 61.300 0.062 0.000 1.042 60 I CB 1.439 39.516 38.000 0.129 0.000 1.242 60 I HN 0.323 nan 8.210 nan 0.000 0.421 61 D N 5.908 126.358 120.400 0.085 0.000 2.692 61 D HA -0.197 4.443 4.640 0.001 0.000 0.233 61 D C 0.991 177.299 176.300 0.013 0.000 1.172 61 D CA 1.776 55.819 54.000 0.072 0.000 0.636 61 D CB -1.141 39.749 40.800 0.151 0.000 1.028 61 D HN 1.239 nan 8.370 nan 0.000 0.419 62 G N -1.335 107.467 108.800 0.004 0.000 2.155 62 G HA2 -0.353 3.608 3.960 0.001 0.000 0.257 62 G HA3 -0.353 3.608 3.960 0.001 0.000 0.257 62 G C 0.335 175.217 174.900 -0.031 0.000 0.983 62 G CA 0.703 45.797 45.100 -0.010 0.000 0.676 62 G HN 0.468 nan 8.290 nan 0.000 0.528 63 M N -0.158 119.408 119.600 -0.056 0.000 2.472 63 M HA 0.441 4.921 4.480 0.001 0.000 0.331 63 M C 0.276 176.542 176.300 -0.056 0.000 1.170 63 M CA -0.720 54.533 55.300 -0.077 0.000 1.009 63 M CB 1.640 34.147 32.600 -0.155 0.000 1.672 63 M HN -0.159 nan 8.290 nan 0.000 0.453 64 K N 3.646 124.021 120.400 -0.041 0.000 2.778 64 K HA 0.387 4.708 4.320 0.001 0.000 0.238 64 K C -0.784 175.804 176.600 -0.020 0.000 1.233 64 K CA -0.119 56.153 56.287 -0.025 0.000 1.195 64 K CB -0.393 32.107 32.500 0.000 0.000 1.743 64 K HN 0.684 nan 8.250 nan 0.000 0.418 65 L N 2.117 123.321 121.223 -0.031 0.000 2.455 65 L HA 0.065 4.405 4.340 0.001 0.000 0.272 65 L C 0.622 177.509 176.870 0.028 0.000 1.174 65 L CA -0.248 54.578 54.840 -0.023 0.000 0.869 65 L CB 0.483 42.506 42.059 -0.060 0.000 1.130 65 L HN 0.121 nan 8.230 nan 0.000 0.474 66 V N 1.102 121.048 119.914 0.053 0.000 3.113 66 V HA 0.629 4.749 4.120 0.001 0.000 0.316 66 V C -0.878 175.287 176.094 0.117 0.000 1.125 66 V CA -0.749 61.611 62.300 0.101 0.000 1.026 66 V CB 1.909 33.815 31.823 0.137 0.000 1.080 66 V HN 0.819 nan 8.190 nan 0.000 0.444 67 Q N 0.690 120.557 119.800 0.112 0.000 2.344 67 Q HA -0.121 4.220 4.340 0.001 0.000 0.269 67 Q C 0.867 176.886 176.000 0.032 0.000 1.142 67 Q CA 0.801 56.648 55.803 0.072 0.000 0.604 67 Q CB -1.711 27.082 28.738 0.092 0.000 0.724 67 Q HN 1.237 nan 8.270 nan 0.000 0.319 68 T N 1.627 116.180 114.554 -0.002 0.000 2.624 68 T HA -0.296 4.055 4.350 0.001 0.000 0.266 68 T C 1.678 176.364 174.700 -0.023 0.000 1.050 68 T CA 2.202 64.282 62.100 -0.033 0.000 1.163 68 T CB -0.023 68.804 68.868 -0.069 0.000 0.861 68 T HN 0.469 nan 8.240 nan 0.000 0.443 69 R N 0.680 121.171 120.500 -0.016 0.000 2.115 69 R HA 0.156 4.497 4.340 0.001 0.000 0.226 69 R C 2.875 179.200 176.300 0.043 0.000 1.100 69 R CA 1.007 57.106 56.100 -0.002 0.000 0.980 69 R CB -0.412 29.887 30.300 -0.002 0.000 0.875 69 R HN 0.416 nan 8.270 nan 0.000 0.445 70 A N 1.296 124.149 122.820 0.055 0.000 1.902 70 A HA -0.133 4.188 4.320 0.001 0.000 0.217 70 A C 2.103 179.747 177.584 0.100 0.000 1.181 70 A CA 1.161 53.246 52.037 0.081 0.000 0.623 70 A CB -0.396 18.648 19.000 0.072 0.000 0.818 70 A HN 0.150 nan 8.150 nan 0.000 0.443 71 I N -0.395 120.219 120.570 0.073 0.000 2.133 71 I HA -0.254 3.916 4.170 0.001 0.000 0.238 71 I C 2.450 178.639 176.117 0.120 0.000 1.074 71 I CA 1.162 62.514 61.300 0.087 0.000 1.342 71 I CB -0.457 37.567 38.000 0.040 0.000 1.053 71 I HN 0.281 nan 8.210 nan 0.000 0.404 72 L N 0.560 121.819 121.223 0.059 0.000 1.990 72 L HA -0.281 4.060 4.340 0.001 0.000 0.213 72 L C 2.418 179.322 176.870 0.057 0.000 1.072 72 L CA 1.596 56.461 54.840 0.041 0.000 0.755 72 L CB -0.940 41.102 42.059 -0.027 0.000 0.889 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 N N -0.601 118.148 118.700 0.082 0.000 2.061 73 N HA -0.277 4.464 4.740 0.001 0.000 0.193 73 N C 1.688 177.345 175.510 0.245 0.000 1.030 73 N CA 1.578 54.727 53.050 0.166 0.000 0.856 73 N CB -0.682 37.965 38.487 0.266 0.000 1.023 73 N HN 0.338 nan 8.380 nan 0.000 0.424 74 Y N 1.051 121.415 120.300 0.106 0.000 2.181 74 Y HA -0.076 4.475 4.550 0.002 0.000 0.288 74 Y C 2.113 178.068 175.900 0.091 0.000 1.146 74 Y CA 1.331 59.484 58.100 0.089 0.000 1.164 74 Y CB -0.352 38.144 38.460 0.061 0.000 0.982 74 Y HN 0.020 nan 8.280 nan 0.000 0.515 75 I N -0.229 120.423 120.570 0.138 0.000 2.315 75 I HA -0.283 3.888 4.170 0.001 0.000 0.248 75 I C 2.615 178.802 176.117 0.117 0.000 1.117 75 I CA 1.154 62.534 61.300 0.135 0.000 1.404 75 I CB -0.616 37.488 38.000 0.174 0.000 1.071 75 I HN 0.311 nan 8.210 nan 0.000 0.419 76 A N -0.229 122.624 122.820 0.055 0.000 1.898 76 A HA -0.169 4.152 4.320 0.001 0.000 0.216 76 A C 2.466 180.111 177.584 0.101 0.000 1.181 76 A CA 2.061 54.114 52.037 0.026 0.000 0.620 76 A CB -0.627 18.255 19.000 -0.198 0.000 0.819 76 A HN 0.364 nan 8.150 nan 0.000 0.442 77 S N -0.790 114.985 115.700 0.126 0.000 2.387 77 S HA -0.085 4.386 4.470 0.001 0.000 0.226 77 S C 1.979 176.492 174.600 -0.145 0.000 1.026 77 S CA 1.374 59.609 58.200 0.057 0.000 0.972 77 S CB -0.143 63.091 63.200 0.056 0.000 0.814 77 S HN 0.642 nan 8.310 nan 0.000 0.477 78 K N 0.055 120.254 120.400 -0.334 0.000 2.103 78 K HA -0.046 4.275 4.320 0.001 0.000 0.204 78 K C 0.457 176.702 176.600 -0.591 0.000 1.052 78 K CA 1.127 57.062 56.287 -0.587 0.000 0.945 78 K CB -0.048 31.894 32.500 -0.930 0.000 0.722 78 K HN 0.392 nan 8.250 nan 0.000 0.443 79 Y N 1.280 121.519 120.300 -0.102 0.000 2.658 79 Y HA 0.226 4.776 4.550 0.001 0.000 0.276 79 Y C -0.417 175.453 175.900 -0.050 0.000 1.167 79 Y CA -0.613 57.447 58.100 -0.067 0.000 1.230 79 Y CB 0.046 38.470 38.460 -0.061 0.000 1.144 79 Y HN 0.088 nan 8.280 nan 0.000 0.529 80 N N 0.905 119.625 118.700 0.034 0.000 2.696 80 N HA -0.212 4.529 4.740 0.001 0.000 0.256 80 N C -0.349 175.187 175.510 0.042 0.000 1.031 80 N CA 0.746 53.814 53.050 0.029 0.000 0.730 80 N CB -1.448 37.041 38.487 0.004 0.000 0.894 80 N HN 0.500 nan 8.380 nan 0.000 0.544 81 L N -0.963 120.296 121.223 0.061 0.000 3.168 81 L HA 0.193 4.534 4.340 0.001 0.000 0.277 81 L C 0.481 177.383 176.870 0.053 0.000 1.245 81 L CA -0.148 54.704 54.840 0.020 0.000 1.035 81 L CB 0.091 42.134 42.059 -0.027 0.000 1.399 81 L HN 0.145 nan 8.230 nan 0.000 0.580 82 Y N 1.060 121.350 120.300 -0.018 0.000 2.682 82 Y HA 0.521 5.071 4.550 0.001 0.000 0.251 82 Y C 0.961 176.852 175.900 -0.015 0.000 1.172 82 Y CA -0.539 57.556 58.100 -0.009 0.000 1.186 82 Y CB 0.426 38.883 38.460 -0.006 0.000 1.216 82 Y HN 0.172 nan 8.280 nan 0.000 0.540 83 G N 1.502 110.392 108.800 0.151 0.000 2.756 83 G HA2 -0.246 3.715 3.960 0.001 0.000 0.678 83 G HA3 -0.246 3.715 3.960 0.001 0.000 0.678 83 G C 0.683 175.592 174.900 0.015 0.000 1.349 83 G CA -0.079 45.060 45.100 0.065 0.000 0.847 83 G HN 0.323 nan 8.290 nan 0.000 0.548 84 K N -0.452 119.944 120.400 -0.006 0.000 2.335 84 K HA 0.264 4.585 4.320 0.001 0.000 0.195 84 K C 0.455 177.035 176.600 -0.034 0.000 1.058 84 K CA 1.486 57.761 56.287 -0.020 0.000 0.988 84 K CB 0.485 32.975 32.500 -0.016 0.000 0.880 84 K HN 0.800 nan 8.250 nan 0.000 0.513 85 D N -0.654 119.723 120.400 -0.038 0.000 2.636 85 D HA 0.119 4.759 4.640 0.001 0.000 0.275 85 D C 0.717 176.977 176.300 -0.067 0.000 1.130 85 D CA -0.879 53.092 54.000 -0.048 0.000 1.031 85 D CB 0.624 41.405 40.800 -0.032 0.000 1.451 85 D HN -0.074 nan 8.370 nan 0.000 0.505 86 I N -0.398 120.131 120.570 -0.067 0.000 2.439 86 I HA -0.118 4.052 4.170 0.001 0.000 0.251 86 I C 1.515 177.593 176.117 -0.064 0.000 1.139 86 I CA 0.932 62.184 61.300 -0.081 0.000 1.438 86 I CB 0.032 37.992 38.000 -0.067 0.000 1.085 86 I HN 0.332 nan 8.210 nan 0.000 0.427 87 K N 0.533 120.907 120.400 -0.043 0.000 2.103 87 K HA -0.123 4.198 4.320 0.001 0.000 0.204 87 K C 1.888 178.468 176.600 -0.033 0.000 1.052 87 K CA 1.171 57.438 56.287 -0.033 0.000 0.945 87 K CB 0.011 32.499 32.500 -0.019 0.000 0.722 87 K HN 0.403 nan 8.250 nan 0.000 0.443 88 E N 0.639 120.823 120.200 -0.028 0.000 2.150 88 E HA -0.133 4.217 4.350 0.001 0.000 0.193 88 E C 1.728 178.318 176.600 -0.015 0.000 0.985 88 E CA 0.770 57.161 56.400 -0.015 0.000 0.814 88 E CB 0.170 29.872 29.700 0.003 0.000 0.752 88 E HN 0.192 nan 8.360 nan 0.000 0.466 89 K N 0.472 120.848 120.400 -0.040 0.000 2.147 89 K HA -0.107 4.214 4.320 0.001 0.000 0.205 89 K C 2.147 178.743 176.600 -0.007 0.000 1.049 89 K CA 0.930 57.193 56.287 -0.040 0.000 0.936 89 K CB -0.061 32.306 32.500 -0.222 0.000 0.722 89 K HN 0.028 nan 8.250 nan 0.000 0.446 90 A N 1.506 124.299 122.820 -0.046 0.000 1.898 90 A HA -0.118 4.203 4.320 0.001 0.000 0.216 90 A C 2.115 179.628 177.584 -0.118 0.000 1.181 90 A CA 1.132 53.137 52.037 -0.052 0.000 0.620 90 A CB -0.517 18.455 19.000 -0.046 0.000 0.819 90 A HN 0.140 nan 8.150 nan 0.000 0.442 91 L N -0.677 120.432 121.223 -0.191 0.000 2.056 91 L HA -0.137 4.204 4.340 0.001 0.000 0.207 91 L C 2.516 178.968 176.870 -0.698 0.000 1.078 91 L CA 1.100 55.645 54.840 -0.492 0.000 0.749 91 L CB -0.653 41.189 42.059 -0.362 0.000 0.901 91 L HN 0.354 nan 8.230 nan 0.000 0.433 92 I N 0.111 120.535 120.570 -0.242 0.000 2.127 92 I HA -0.314 3.857 4.170 0.001 0.000 0.241 92 I C 2.254 178.400 176.117 0.049 0.000 1.075 92 I CA 1.405 62.690 61.300 -0.024 0.000 1.334 92 I CB -0.383 37.714 38.000 0.162 0.000 1.040 92 I HN 0.291 nan 8.210 nan 0.000 0.405 93 D N 0.414 120.868 120.400 0.089 0.000 2.117 93 D HA -0.228 4.413 4.640 0.001 0.000 0.197 93 D C 2.087 178.437 176.300 0.083 0.000 0.987 93 D CA 1.361 55.433 54.000 0.119 0.000 0.829 93 D CB -0.209 40.664 40.800 0.123 0.000 0.961 93 D HN 0.331 nan 8.370 nan 0.000 0.460 94 M N -0.311 119.294 119.600 0.009 0.000 2.117 94 M HA -0.234 4.247 4.480 0.001 0.000 0.262 94 M C 1.827 178.263 176.300 0.226 0.000 1.065 94 M CA 1.398 56.731 55.300 0.056 0.000 1.114 94 M CB -0.072 32.513 32.600 -0.024 0.000 1.361 94 M HN -0.063 nan 8.290 nan 0.000 0.408 95 Y N 1.039 121.465 120.300 0.209 0.000 2.133 95 Y HA -0.175 4.375 4.550 0.001 0.000 0.287 95 Y C 2.426 178.529 175.900 0.339 0.000 1.134 95 Y CA 1.441 59.758 58.100 0.362 0.000 1.133 95 Y CB -1.542 37.169 38.460 0.419 0.000 0.987 95 Y HN 0.460 nan 8.280 nan 0.000 0.502 96 I N -1.899 118.890 120.570 0.364 0.000 2.493 96 I HA -0.125 4.046 4.170 0.001 0.000 0.254 96 I C 1.743 177.949 176.117 0.148 0.000 1.160 96 I CA 1.640 63.077 61.300 0.227 0.000 1.445 96 I CB -0.302 37.823 38.000 0.208 0.000 1.086 96 I HN 0.013 nan 8.210 nan 0.000 0.433 97 E N 1.834 122.127 120.200 0.156 0.000 2.152 97 E HA -0.043 4.308 4.350 0.001 0.000 0.192 97 E C 2.319 179.001 176.600 0.137 0.000 0.983 97 E CA 1.226 57.690 56.400 0.107 0.000 0.818 97 E CB -0.307 29.449 29.700 0.094 0.000 0.758 97 E HN 0.700 nan 8.360 nan 0.000 0.467 98 G N 1.280 110.225 108.800 0.242 0.000 2.402 98 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 98 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 98 G C 1.755 176.759 174.900 0.174 0.000 1.162 98 G CA 0.381 45.674 45.100 0.322 0.000 0.777 98 G HN 0.177 nan 8.290 nan 0.000 0.539 99 I N 1.455 122.160 120.570 0.225 0.000 2.208 99 I HA -0.190 3.981 4.170 0.001 0.000 0.245 99 I C 3.219 179.286 176.117 -0.084 0.000 1.097 99 I CA 1.104 62.415 61.300 0.019 0.000 1.363 99 I CB -0.069 37.923 38.000 -0.014 0.000 1.051 99 I HN 0.238 nan 8.210 nan 0.000 0.413 100 A N -0.027 122.764 122.820 -0.049 0.000 1.969 100 A HA -0.208 4.113 4.320 0.001 0.000 0.218 100 A C 1.919 179.450 177.584 -0.088 0.000 1.169 100 A CA 1.808 53.798 52.037 -0.078 0.000 0.635 100 A CB -0.482 18.481 19.000 -0.061 0.000 0.810 100 A HN 0.323 nan 8.150 nan 0.000 0.445 101 D N -0.417 119.931 120.400 -0.088 0.000 2.084 101 D HA -0.119 4.522 4.640 0.001 0.000 0.194 101 D C 1.834 178.019 176.300 -0.192 0.000 0.990 101 D CA 1.205 55.154 54.000 -0.085 0.000 0.826 101 D CB -0.369 40.453 40.800 0.037 0.000 0.971 101 D HN 0.330 nan 8.370 nan 0.000 0.453 102 L N 0.698 121.646 121.223 -0.459 0.000 2.093 102 L HA 0.069 4.409 4.340 0.001 0.000 0.208 102 L C 2.166 178.917 176.870 -0.198 0.000 1.085 102 L CA 1.813 56.388 54.840 -0.442 0.000 0.755 102 L CB -0.905 40.703 42.059 -0.753 0.000 0.904 102 L HN 0.064 nan 8.230 nan 0.000 0.435 103 G N -1.329 107.378 108.800 -0.156 0.000 2.432 103 G HA2 -0.318 3.642 3.960 0.001 0.000 0.219 103 G HA3 -0.318 3.642 3.960 0.001 0.000 0.219 103 G C 1.472 176.334 174.900 -0.064 0.000 1.135 103 G CA 0.888 45.946 45.100 -0.070 0.000 0.767 103 G HN 0.436 nan 8.290 nan 0.000 0.550 104 E N 0.434 120.590 120.200 -0.074 0.000 2.031 104 E HA -0.079 4.272 4.350 0.001 0.000 0.193 104 E C 2.662 179.240 176.600 -0.038 0.000 0.994 104 E CA 1.140 57.505 56.400 -0.057 0.000 0.800 104 E CB -0.290 29.377 29.700 -0.055 0.000 0.752 104 E HN 0.487 nan 8.360 nan 0.000 0.447 105 M N -0.301 119.277 119.600 -0.036 0.000 2.108 105 M HA -0.155 4.326 4.480 0.001 0.000 0.261 105 M C 2.220 178.516 176.300 -0.007 0.000 1.066 105 M CA 1.410 56.702 55.300 -0.014 0.000 1.107 105 M CB -0.401 32.192 32.600 -0.011 0.000 1.356 105 M HN 0.134 nan 8.290 nan 0.000 0.406 106 I N 0.251 120.809 120.570 -0.021 0.000 2.252 106 I HA -0.255 3.916 4.170 0.001 0.000 0.245 106 I C 2.482 178.585 176.117 -0.024 0.000 1.102 106 I CA 0.961 62.250 61.300 -0.019 0.000 1.385 106 I CB -0.434 37.559 38.000 -0.012 0.000 1.064 106 I HN 0.299 nan 8.210 nan 0.000 0.414 107 L N 0.740 121.949 121.223 -0.024 0.000 2.083 107 L HA -0.153 4.188 4.340 0.001 0.000 0.209 107 L C 2.200 179.153 176.870 0.138 0.000 1.083 107 L CA 1.822 56.671 54.840 0.015 0.000 0.752 107 L CB -0.282 41.767 42.059 -0.015 0.000 0.899 107 L HN 0.125 nan 8.230 nan 0.000 0.433 108 L N -1.060 120.221 121.223 0.098 0.000 2.240 108 L HA -0.095 4.245 4.340 0.001 0.000 0.211 108 L C 2.433 179.421 176.870 0.196 0.000 1.106 108 L CA 0.368 55.304 54.840 0.161 0.000 0.793 108 L CB -0.552 41.538 42.059 0.052 0.000 0.927 108 L HN 0.347 nan 8.230 nan 0.000 0.446 109 L N 1.749 123.030 121.223 0.096 0.000 1.997 109 L HA -0.159 4.182 4.340 0.001 0.000 0.216 109 L C -0.418 176.465 176.870 0.021 0.000 1.074 109 L CA 2.259 57.128 54.840 0.050 0.000 0.763 109 L CB -1.397 40.670 42.059 0.014 0.000 0.890 109 L HN 0.136 nan 8.230 nan 0.000 0.434 110 P HA -0.140 nan 4.420 nan 0.000 0.230 110 P C 1.098 178.210 177.300 -0.313 0.000 1.158 110 P CA 1.373 64.343 63.100 -0.216 0.000 0.769 110 P CB -0.196 31.291 31.700 -0.356 0.000 0.807 111 F N -0.421 119.562 119.950 0.055 0.000 2.727 111 F HA 0.120 4.648 4.527 0.001 0.000 0.302 111 F C 1.335 177.184 175.800 0.081 0.000 1.097 111 F CA 0.032 58.092 58.000 0.099 0.000 1.330 111 F CB -0.850 38.228 39.000 0.130 0.000 1.084 111 F HN -0.260 nan 8.300 nan 0.000 0.578 112 T N 1.031 115.688 114.554 0.172 0.000 2.855 112 T HA -0.004 4.347 4.350 0.001 0.000 0.314 112 T C 0.328 175.078 174.700 0.083 0.000 1.077 112 T CA -0.368 61.798 62.100 0.110 0.000 1.095 112 T CB 0.537 69.444 68.868 0.066 0.000 0.987 112 T HN 0.089 nan 8.240 nan 0.000 0.546 113 Q N 2.246 122.087 119.800 0.069 0.000 2.352 113 Q HA 0.082 4.423 4.340 0.001 0.000 0.260 113 Q C -1.246 174.772 176.000 0.031 0.000 0.976 113 Q CA -1.859 53.973 55.803 0.049 0.000 0.881 113 Q CB 0.770 29.534 28.738 0.044 0.000 1.235 113 Q HN 0.419 nan 8.270 nan 0.000 0.419 114 P HA -0.201 nan 4.420 nan 0.000 0.220 114 P C 0.023 177.330 177.300 0.011 0.000 1.144 114 P CA 1.451 64.557 63.100 0.010 0.000 0.800 114 P CB 0.427 32.130 31.700 0.005 0.000 0.772 115 E N 0.538 120.747 120.200 0.015 0.000 2.086 115 E HA -0.096 4.255 4.350 0.001 0.000 0.190 115 E C 1.887 178.497 176.600 0.015 0.000 0.975 115 E CA 0.783 57.191 56.400 0.013 0.000 0.813 115 E CB -0.869 28.839 29.700 0.014 0.000 0.768 115 E HN 0.377 nan 8.360 nan 0.000 0.457 116 E N 1.165 121.377 120.200 0.020 0.000 2.338 116 E HA -0.156 4.195 4.350 0.001 0.000 0.197 116 E C 1.894 178.506 176.600 0.020 0.000 1.007 116 E CA 0.578 56.991 56.400 0.022 0.000 0.849 116 E CB -0.093 29.624 29.700 0.029 0.000 0.774 116 E HN 0.327 nan 8.360 nan 0.000 0.506 117 Q N 0.669 120.480 119.800 0.018 0.000 2.119 117 Q HA -0.164 4.177 4.340 0.001 0.000 0.201 117 Q C 1.469 177.476 176.000 0.012 0.000 0.972 117 Q CA 1.146 56.958 55.803 0.015 0.000 0.847 117 Q CB 0.090 28.833 28.738 0.009 0.000 0.903 117 Q HN 0.356 nan 8.270 nan 0.000 0.433 118 D N 0.415 120.821 120.400 0.010 0.000 2.144 118 D HA -0.117 4.524 4.640 0.001 0.000 0.200 118 D C 1.693 177.999 176.300 0.010 0.000 0.978 118 D CA 1.268 55.273 54.000 0.009 0.000 0.833 118 D CB -0.030 40.775 40.800 0.008 0.000 0.961 118 D HN 0.228 nan 8.370 nan 0.000 0.470 119 A N 1.247 124.073 122.820 0.011 0.000 1.930 119 A HA -0.116 4.205 4.320 0.001 0.000 0.215 119 A C 2.096 179.687 177.584 0.013 0.000 1.176 119 A CA 0.895 52.939 52.037 0.012 0.000 0.632 119 A CB -0.101 18.906 19.000 0.012 0.000 0.819 119 A HN -0.058 nan 8.150 nan 0.000 0.445 120 K N -0.384 120.025 120.400 0.015 0.000 2.063 120 K HA -0.134 4.187 4.320 0.001 0.000 0.208 120 K C 1.897 178.505 176.600 0.013 0.000 1.048 120 K CA 1.335 57.632 56.287 0.017 0.000 0.928 120 K CB -0.820 31.693 32.500 0.021 0.000 0.713 120 K HN 0.458 nan 8.250 nan 0.000 0.442 121 L N 1.115 122.344 121.223 0.011 0.000 2.017 121 L HA -0.089 4.251 4.340 0.001 0.000 0.208 121 L C 2.176 179.050 176.870 0.007 0.000 1.073 121 L CA 2.080 56.925 54.840 0.008 0.000 0.745 121 L CB -0.926 41.138 42.059 0.008 0.000 0.894 121 L HN 0.146 nan 8.230 nan 0.000 0.432 122 A N -0.499 122.326 122.820 0.009 0.000 1.940 122 A HA -0.181 4.140 4.320 0.001 0.000 0.219 122 A C 2.259 179.848 177.584 0.009 0.000 1.176 122 A CA 2.064 54.106 52.037 0.009 0.000 0.631 122 A CB -0.920 18.085 19.000 0.009 0.000 0.814 122 A HN 0.544 nan 8.150 nan 0.000 0.446 123 L N -0.888 120.342 121.223 0.011 0.000 2.156 123 L HA -0.113 4.228 4.340 0.001 0.000 0.208 123 L C 2.397 179.278 176.870 0.018 0.000 1.095 123 L CA 0.879 55.728 54.840 0.015 0.000 0.770 123 L CB -0.464 41.606 42.059 0.019 0.000 0.914 123 L HN 0.362 nan 8.230 nan 0.000 0.439 124 I N -0.423 120.152 120.570 0.010 0.000 2.252 124 I HA -0.294 3.876 4.170 0.001 0.000 0.245 124 I C 2.578 178.681 176.117 -0.023 0.000 1.102 124 I CA 1.301 62.599 61.300 -0.003 0.000 1.385 124 I CB -0.228 37.765 38.000 -0.012 0.000 1.064 124 I HN 0.313 nan 8.210 nan 0.000 0.414 125 Q N 0.382 120.172 119.800 -0.017 0.000 2.170 125 Q HA -0.269 4.071 4.340 0.001 0.000 0.203 125 Q C 1.980 177.970 176.000 -0.017 0.000 0.976 125 Q CA 1.901 57.691 55.803 -0.022 0.000 0.858 125 Q CB -0.101 28.636 28.738 -0.002 0.000 0.907 125 Q HN 0.586 nan 8.270 nan 0.000 0.433 126 E N 0.381 120.580 120.200 -0.003 0.000 2.250 126 E HA -0.063 4.288 4.350 0.001 0.000 0.192 126 E C 1.568 178.169 176.600 0.001 0.000 0.986 126 E CA 0.659 57.061 56.400 0.004 0.000 0.849 126 E CB 0.155 29.859 29.700 0.007 0.000 0.797 126 E HN -0.019 nan 8.360 nan 0.000 0.482 127 K N 0.412 120.822 120.400 0.017 0.000 2.116 127 K HA 0.036 4.357 4.320 0.001 0.000 0.203 127 K C 2.067 178.712 176.600 0.075 0.000 1.052 127 K CA 1.438 57.753 56.287 0.047 0.000 0.952 127 K CB -0.363 32.237 32.500 0.168 0.000 0.729 127 K HN 0.203 nan 8.250 nan 0.000 0.446 128 T N 1.753 116.301 114.554 -0.009 0.000 2.622 128 T HA -0.171 4.179 4.350 0.001 0.000 0.266 128 T C 2.007 176.543 174.700 -0.274 0.000 1.047 128 T CA 1.634 63.572 62.100 -0.269 0.000 1.159 128 T CB -0.064 68.517 68.868 -0.479 0.000 0.863 128 T HN 0.249 nan 8.240 nan 0.000 0.422 129 K N 0.413 120.758 120.400 -0.092 0.000 2.103 129 K HA -0.010 4.310 4.320 0.001 0.000 0.204 129 K C 1.866 178.581 176.600 0.192 0.000 1.052 129 K CA 1.006 57.374 56.287 0.136 0.000 0.945 129 K CB 0.087 32.681 32.500 0.156 0.000 0.722 129 K HN 0.144 nan 8.250 nan 0.000 0.443 130 N N -0.249 118.493 118.700 0.070 0.000 2.405 130 N HA -0.028 4.713 4.740 0.001 0.000 0.175 130 N C 1.442 176.939 175.510 -0.022 0.000 1.051 130 N CA 0.604 53.681 53.050 0.046 0.000 0.899 130 N CB 0.416 38.909 38.487 0.010 0.000 1.000 130 N HN 0.193 nan 8.380 nan 0.000 0.451 131 R N -1.092 119.347 120.500 -0.102 0.000 2.196 131 R HA 0.161 4.502 4.340 0.001 0.000 0.186 131 R C 1.340 177.448 176.300 -0.321 0.000 1.163 131 R CA 0.159 56.089 56.100 -0.283 0.000 1.146 131 R CB -0.130 29.873 30.300 -0.494 0.000 1.113 131 R HN -0.066 nan 8.270 nan 0.000 0.513 132 Y N -0.087 120.180 120.300 -0.054 0.000 2.176 132 Y HA -0.005 4.546 4.550 0.001 0.000 0.291 132 Y C 2.067 178.043 175.900 0.127 0.000 1.122 132 Y CA 1.062 59.165 58.100 0.006 0.000 1.128 132 Y CB -0.430 38.088 38.460 0.097 0.000 1.005 132 Y HN 0.020 nan 8.280 nan 0.000 0.509 133 F N 0.148 120.057 119.950 -0.068 0.000 2.091 133 F HA -0.133 4.395 4.527 0.002 0.000 0.299 133 F C -0.492 174.996 175.800 -0.520 0.000 1.103 133 F CA 0.822 58.518 58.000 -0.507 0.000 1.228 133 F CB -2.402 35.844 39.000 -1.258 0.000 0.984 133 F HN 0.077 nan 8.300 nan 0.000 0.477 134 P HA -0.125 nan 4.420 nan 0.000 0.218 134 P C 1.606 178.892 177.300 -0.024 0.000 1.149 134 P CA 2.136 65.321 63.100 0.143 0.000 0.817 134 P CB -0.206 31.601 31.700 0.177 0.000 0.785 135 A N -1.063 121.660 122.820 -0.162 0.000 1.883 135 A HA -0.204 4.117 4.320 0.001 0.000 0.217 135 A C 1.863 179.185 177.584 -0.437 0.000 1.186 135 A CA 1.715 53.536 52.037 -0.359 0.000 0.624 135 A CB -1.774 16.882 19.000 -0.573 0.000 0.822 135 A HN 0.107 nan 8.150 nan 0.000 0.444 136 F N -0.647 119.240 119.950 -0.104 0.000 2.335 136 F HA 0.069 4.596 4.527 0.001 0.000 0.296 136 F C 2.250 177.944 175.800 -0.176 0.000 1.091 136 F CA 1.178 59.065 58.000 -0.189 0.000 1.399 136 F CB -0.513 38.381 39.000 -0.177 0.000 1.067 136 F HN 0.273 nan 8.300 nan 0.000 0.520 137 E N 1.114 121.331 120.200 0.029 0.000 2.077 137 E HA -0.234 4.117 4.350 0.001 0.000 0.193 137 E C 2.158 178.755 176.600 -0.004 0.000 0.989 137 E CA 1.442 57.874 56.400 0.053 0.000 0.800 137 E CB -0.131 29.721 29.700 0.254 0.000 0.746 137 E HN 0.274 nan 8.360 nan 0.000 0.452 138 K N -0.458 119.925 120.400 -0.028 0.000 2.057 138 K HA -0.128 4.193 4.320 0.001 0.000 0.207 138 K C 1.893 178.422 176.600 -0.118 0.000 1.049 138 K CA 1.468 57.719 56.287 -0.061 0.000 0.931 138 K CB -0.119 32.343 32.500 -0.063 0.000 0.714 138 K HN 0.050 nan 8.250 nan 0.000 0.440 139 V N 1.555 121.368 119.914 -0.168 0.000 2.233 139 V HA -0.277 3.843 4.120 0.001 0.000 0.247 139 V C 2.337 178.165 176.094 -0.443 0.000 1.050 139 V CA 1.903 64.058 62.300 -0.242 0.000 1.010 139 V CB -0.428 31.222 31.823 -0.289 0.000 0.637 139 V HN 0.340 nan 8.190 nan 0.000 0.444 140 L N -0.404 120.608 121.223 -0.352 0.000 2.093 140 L HA -0.181 4.160 4.340 0.001 0.000 0.208 140 L C 2.557 179.265 176.870 -0.271 0.000 1.085 140 L CA 1.697 56.308 54.840 -0.382 0.000 0.755 140 L CB -0.528 41.455 42.059 -0.127 0.000 0.904 140 L HN 0.307 nan 8.230 nan 0.000 0.435 141 K N 0.355 120.658 120.400 -0.160 0.000 2.057 141 K HA -0.172 4.148 4.320 0.001 0.000 0.206 141 K C 2.359 178.910 176.600 -0.082 0.000 1.050 141 K CA 1.606 57.843 56.287 -0.083 0.000 0.935 141 K CB -0.131 32.342 32.500 -0.045 0.000 0.715 141 K HN 0.280 nan 8.250 nan 0.000 0.439 142 S N 0.064 115.688 115.700 -0.126 0.000 2.368 142 S HA -0.181 4.290 4.470 0.001 0.000 0.224 142 S C 1.975 176.579 174.600 0.007 0.000 1.029 142 S CA 1.307 59.471 58.200 -0.060 0.000 0.988 142 S CB -0.662 62.506 63.200 -0.053 0.000 0.838 142 S HN 0.702 nan 8.310 nan 0.000 0.462 143 H N -0.595 118.495 119.070 0.034 0.000 2.595 143 H HA 0.470 5.026 4.556 0.001 0.000 0.265 143 H C 1.526 176.872 175.328 0.030 0.000 0.953 143 H CA -0.069 56.003 56.048 0.039 0.000 1.197 143 H CB -0.942 28.855 29.762 0.058 0.000 1.438 143 H HN 0.533 nan 8.280 nan 0.000 0.531 144 G N 0.477 109.446 108.800 0.282 0.000 2.225 144 G HA2 -0.336 3.625 3.960 0.001 0.000 0.267 144 G HA3 -0.336 3.625 3.960 0.001 0.000 0.267 144 G C -0.141 174.885 174.900 0.211 0.000 1.024 144 G CA 0.641 45.853 45.100 0.186 0.000 0.784 144 G HN 0.636 nan 8.290 nan 0.000 0.507 145 Q N -1.141 118.886 119.800 0.379 0.000 2.195 145 Q HA 0.503 4.844 4.340 0.001 0.000 0.250 145 Q C 0.422 176.479 176.000 0.094 0.000 0.988 145 Q CA -0.783 55.089 55.803 0.115 0.000 0.911 145 Q CB 0.828 29.482 28.738 -0.139 0.000 1.258 145 Q HN 0.092 nan 8.270 nan 0.000 0.475 146 D N -0.552 119.819 120.400 -0.047 0.000 2.355 146 D HA 0.046 4.687 4.640 0.001 0.000 0.218 146 D C -0.667 175.248 176.300 -0.641 0.000 1.004 146 D CA 0.960 54.764 54.000 -0.327 0.000 0.880 146 D CB 0.268 40.802 40.800 -0.444 0.000 0.911 146 D HN 0.262 nan 8.370 nan 0.000 0.528 147 Y N -1.056 119.284 120.300 0.067 0.000 2.581 147 Y HA 0.304 4.855 4.550 0.001 0.000 0.345 147 Y C 1.089 177.075 175.900 0.143 0.000 1.036 147 Y CA -0.907 57.232 58.100 0.065 0.000 1.042 147 Y CB 1.241 39.716 38.460 0.025 0.000 1.289 147 Y HN -0.379 nan 8.280 nan 0.000 0.471 148 L N 0.451 121.862 121.223 0.313 0.000 2.027 148 L HA 0.007 4.348 4.340 0.001 0.000 0.206 148 L C -0.296 176.833 176.870 0.432 0.000 1.074 148 L CA 1.082 56.128 54.840 0.344 0.000 0.745 148 L CB -0.046 42.166 42.059 0.255 0.000 0.898 148 L HN 0.316 nan 8.230 nan 0.000 0.433 149 V N -1.038 119.057 119.914 0.302 0.000 2.638 149 V HA 0.549 4.670 4.120 0.001 0.000 0.306 149 V C 0.619 176.773 176.094 0.100 0.000 1.052 149 V CA -0.235 62.200 62.300 0.225 0.000 0.885 149 V CB 1.201 33.149 31.823 0.208 0.000 0.999 149 V HN 0.415 nan 8.190 nan 0.000 0.424 150 G N 4.063 112.890 108.800 0.045 0.000 2.155 150 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 150 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 150 G C 0.697 175.588 174.900 -0.014 0.000 0.983 150 G CA 0.718 45.822 45.100 0.006 0.000 0.676 150 G HN 1.304 nan 8.290 nan 0.000 0.528 151 N N -1.427 117.263 118.700 -0.017 0.000 2.828 151 N HA -0.184 4.556 4.740 0.001 0.000 0.248 151 N C 0.244 175.789 175.510 0.058 0.000 1.044 151 N CA 2.458 55.525 53.050 0.028 0.000 0.851 151 N CB -0.822 37.659 38.487 -0.009 0.000 1.136 151 N HN 1.092 nan 8.380 nan 0.000 0.572 152 K N -0.133 120.233 120.400 -0.057 0.000 2.444 152 K HA 0.480 4.801 4.320 0.001 0.000 0.252 152 K C -0.665 175.654 176.600 -0.468 0.000 0.993 152 K CA -0.853 55.268 56.287 -0.276 0.000 0.847 152 K CB 1.341 33.754 32.500 -0.144 0.000 1.340 152 K HN 0.043 nan 8.250 nan 0.000 0.446 153 L N 2.277 123.091 121.223 -0.681 0.000 2.416 153 L HA 0.262 4.603 4.340 0.001 0.000 0.272 153 L C -0.657 176.100 176.870 -0.190 0.000 1.161 153 L CA 0.879 55.423 54.840 -0.493 0.000 0.845 153 L CB 0.813 42.627 42.059 -0.408 0.000 1.119 153 L HN 0.753 nan 8.230 nan 0.000 0.464 154 S N 3.676 119.319 115.700 -0.094 0.000 2.685 154 S HA 0.494 4.965 4.470 0.001 0.000 0.282 154 S C 0.736 175.268 174.600 -0.114 0.000 1.159 154 S CA -0.441 57.722 58.200 -0.062 0.000 0.833 154 S CB 1.271 64.472 63.200 0.001 0.000 1.151 154 S HN 0.827 nan 8.310 nan 0.000 0.485 155 R N 0.398 120.792 120.500 -0.177 0.000 2.117 155 R HA -0.083 4.258 4.340 0.001 0.000 0.243 155 R C 2.035 178.028 176.300 -0.512 0.000 1.143 155 R CA 1.664 57.516 56.100 -0.413 0.000 0.968 155 R CB -1.348 28.716 30.300 -0.394 0.000 0.863 155 R HN 0.686 nan 8.270 nan 0.000 0.444 156 A N 1.994 124.705 122.820 -0.182 0.000 1.917 156 A HA -0.221 4.099 4.320 0.001 0.000 0.219 156 A C 1.679 179.209 177.584 -0.091 0.000 1.182 156 A CA 1.944 53.959 52.037 -0.038 0.000 0.633 156 A CB -0.475 18.623 19.000 0.163 0.000 0.819 156 A HN 0.438 nan 8.150 nan 0.000 0.448 157 D N 0.076 120.438 120.400 -0.064 0.000 2.117 157 D HA -0.117 4.524 4.640 0.001 0.000 0.198 157 D C 2.008 178.257 176.300 -0.085 0.000 0.982 157 D CA 1.188 55.171 54.000 -0.028 0.000 0.828 157 D CB -0.312 40.546 40.800 0.096 0.000 0.967 157 D HN 0.363 nan 8.370 nan 0.000 0.464 158 I N 1.603 122.082 120.570 -0.151 0.000 2.099 158 I HA -0.248 3.923 4.170 0.001 0.000 0.239 158 I C 2.314 178.314 176.117 -0.194 0.000 1.066 158 I CA 1.524 62.740 61.300 -0.139 0.000 1.324 158 I CB -1.672 36.204 38.000 -0.205 0.000 1.037 158 I HN 0.132 nan 8.210 nan 0.000 0.401 159 H N 0.177 119.153 119.070 -0.157 0.000 2.389 159 H HA -0.058 4.499 4.556 0.002 0.000 0.299 159 H C 2.159 177.310 175.328 -0.294 0.000 1.081 159 H CA 0.885 56.793 56.048 -0.233 0.000 1.345 159 H CB -0.530 29.138 29.762 -0.157 0.000 1.393 159 H HN 0.186 nan 8.280 nan 0.000 0.520 160 L N 0.604 121.718 121.223 -0.182 0.000 2.017 160 L HA -0.103 4.238 4.340 0.001 0.000 0.208 160 L C 2.355 179.069 176.870 -0.260 0.000 1.073 160 L CA 1.167 55.830 54.840 -0.295 0.000 0.745 160 L CB -0.774 41.036 42.059 -0.415 0.000 0.894 160 L HN -0.016 nan 8.230 nan 0.000 0.432 161 V N -0.219 119.568 119.914 -0.210 0.000 2.427 161 V HA -0.263 3.858 4.120 0.001 0.000 0.248 161 V C 2.571 178.516 176.094 -0.249 0.000 1.051 161 V CA 1.726 63.948 62.300 -0.131 0.000 1.048 161 V CB -0.638 31.206 31.823 0.035 0.000 0.666 161 V HN 0.575 nan 8.190 nan 0.000 0.456 162 E N 0.142 119.937 120.200 -0.675 0.000 2.049 162 E HA -0.304 4.047 4.350 0.001 0.000 0.198 162 E C 2.201 178.226 176.600 -0.958 0.000 1.007 162 E CA 2.021 57.618 56.400 -1.339 0.000 0.809 162 E CB -0.169 28.716 29.700 -1.359 0.000 0.749 162 E HN 0.474 nan 8.360 nan 0.000 0.450 163 L N 0.952 121.863 121.223 -0.520 0.000 2.141 163 L HA -0.126 4.215 4.340 0.001 0.000 0.209 163 L C 2.176 178.966 176.870 -0.133 0.000 1.094 163 L CA 1.316 56.001 54.840 -0.258 0.000 0.763 163 L CB -0.287 41.702 42.059 -0.118 0.000 0.908 163 L HN 0.199 nan 8.230 nan 0.000 0.437 164 L N -1.738 119.404 121.223 -0.134 0.000 2.083 164 L HA -0.255 4.086 4.340 0.001 0.000 0.209 164 L C 2.463 179.266 176.870 -0.111 0.000 1.083 164 L CA 1.486 56.281 54.840 -0.075 0.000 0.752 164 L CB -0.880 41.066 42.059 -0.189 0.000 0.899 164 L HN 0.267 nan 8.230 nan 0.000 0.433 165 Y N -1.132 119.057 120.300 -0.185 0.000 2.224 165 Y HA -0.261 4.289 4.550 0.001 0.000 0.289 165 Y C 2.514 178.420 175.900 0.010 0.000 1.146 165 Y CA 1.536 59.576 58.100 -0.099 0.000 1.182 165 Y CB -0.424 37.976 38.460 -0.100 0.000 0.983 165 Y HN 0.068 nan 8.280 nan 0.000 0.524 166 Y N -1.673 118.725 120.300 0.164 0.000 2.263 166 Y HA -0.152 4.399 4.550 0.002 0.000 0.292 166 Y C 2.458 178.397 175.900 0.064 0.000 1.130 166 Y CA 0.309 58.468 58.100 0.098 0.000 1.179 166 Y CB -1.345 37.142 38.460 0.046 0.000 0.998 166 Y HN -0.113 nan 8.280 nan 0.000 0.532 167 V N 0.237 120.263 119.914 0.187 0.000 2.407 167 V HA -0.267 3.853 4.120 0.001 0.000 0.248 167 V C 2.360 178.520 176.094 0.110 0.000 1.055 167 V CA 2.066 64.437 62.300 0.119 0.000 1.049 167 V CB -0.523 31.373 31.823 0.121 0.000 0.662 167 V HN 0.392 nan 8.190 nan 0.000 0.455 168 E N 0.279 120.539 120.200 0.100 0.000 2.058 168 E HA -0.273 4.078 4.350 0.001 0.000 0.194 168 E C 2.197 178.852 176.600 0.092 0.000 0.997 168 E CA 1.690 58.132 56.400 0.070 0.000 0.801 168 E CB -0.069 29.632 29.700 0.002 0.000 0.746 168 E HN 0.720 nan 8.360 nan 0.000 0.450 169 E N -0.128 120.152 120.200 0.134 0.000 2.160 169 E HA -0.205 4.146 4.350 0.001 0.000 0.195 169 E C 1.999 178.653 176.600 0.090 0.000 0.991 169 E CA 0.711 57.188 56.400 0.128 0.000 0.810 169 E CB 0.069 29.874 29.700 0.175 0.000 0.742 169 E HN 0.196 nan 8.360 nan 0.000 0.466 170 L N 0.421 121.696 121.223 0.086 0.000 2.145 170 L HA 0.080 4.421 4.340 0.001 0.000 0.201 170 L C 0.395 177.292 176.870 0.046 0.000 1.075 170 L CA 1.251 56.125 54.840 0.057 0.000 0.773 170 L CB 0.245 42.333 42.059 0.049 0.000 0.936 170 L HN -0.035 nan 8.230 nan 0.000 0.451 171 D N -2.301 118.131 120.400 0.053 0.000 2.354 171 D HA 0.098 4.738 4.640 0.001 0.000 0.230 171 D C 0.583 176.923 176.300 0.066 0.000 1.361 171 D CA 0.326 54.356 54.000 0.050 0.000 0.992 171 D CB 1.069 41.892 40.800 0.038 0.000 1.409 171 D HN 0.040 nan 8.370 nan 0.000 0.573 172 S N 1.024 116.760 115.700 0.061 0.000 2.515 172 S HA -0.116 4.355 4.470 0.001 0.000 0.231 172 S C 1.722 176.366 174.600 0.075 0.000 0.987 172 S CA 0.839 59.077 58.200 0.063 0.000 0.936 172 S CB -0.163 63.063 63.200 0.044 0.000 0.766 172 S HN 0.402 nan 8.310 nan 0.000 0.528 173 S N 1.493 117.239 115.700 0.075 0.000 2.496 173 S HA 0.212 4.683 4.470 0.001 0.000 0.224 173 S C 1.625 176.302 174.600 0.129 0.000 0.996 173 S CA -0.060 58.188 58.200 0.080 0.000 0.927 173 S CB -0.684 62.550 63.200 0.057 0.000 0.774 173 S HN 0.484 nan 8.310 nan 0.000 0.524 174 L N 0.640 121.961 121.223 0.163 0.000 2.141 174 L HA 0.180 4.520 4.340 0.001 0.000 0.209 174 L C 2.387 179.559 176.870 0.502 0.000 1.094 174 L CA 1.081 56.069 54.840 0.247 0.000 0.763 174 L CB -0.325 41.811 42.059 0.129 0.000 0.908 174 L HN 0.369 nan 8.230 nan 0.000 0.437 175 I N -0.523 120.322 120.570 0.458 0.000 3.428 175 I HA -0.171 4.000 4.170 0.001 0.000 0.286 175 I C 2.424 178.727 176.117 0.310 0.000 1.287 175 I CA 0.502 62.073 61.300 0.450 0.000 1.396 175 I CB 0.104 38.200 38.000 0.161 0.000 1.062 175 I HN 0.319 nan 8.210 nan 0.000 0.471 176 S N 0.588 116.409 115.700 0.201 0.000 2.374 176 S HA -0.228 4.242 4.470 0.001 0.000 0.227 176 S C 1.885 176.476 174.600 -0.016 0.000 1.037 176 S CA 1.665 59.907 58.200 0.070 0.000 1.024 176 S CB -0.919 62.308 63.200 0.045 0.000 0.861 176 S HN 0.603 nan 8.310 nan 0.000 0.456 177 S N 0.025 115.650 115.700 -0.125 0.000 2.671 177 S HA 0.332 4.802 4.470 0.001 0.000 0.220 177 S C -0.217 174.004 174.600 -0.633 0.000 0.951 177 S CA -0.674 57.286 58.200 -0.399 0.000 0.932 177 S CB -0.738 62.155 63.200 -0.512 0.000 0.777 177 S HN 0.443 nan 8.310 nan 0.000 0.508 178 F N 2.185 122.130 119.950 -0.008 0.000 2.449 178 F HA 0.429 4.957 4.527 0.001 0.000 0.344 178 F C -1.849 173.895 175.800 -0.093 0.000 1.180 178 F CA -2.422 55.544 58.000 -0.057 0.000 1.209 178 F CB 1.495 40.429 39.000 -0.110 0.000 1.440 178 F HN -0.009 nan 8.300 nan 0.000 0.526 179 P HA -0.136 nan 4.420 nan 0.000 0.218 179 P C 1.582 178.873 177.300 -0.015 0.000 1.149 179 P CA 1.337 64.435 63.100 -0.005 0.000 0.817 179 P CB 0.601 32.288 31.700 -0.022 0.000 0.785 180 L N -1.241 119.979 121.223 -0.006 0.000 2.156 180 L HA -0.055 4.286 4.340 0.001 0.000 0.208 180 L C 2.801 179.628 176.870 -0.071 0.000 1.095 180 L CA 0.810 55.630 54.840 -0.034 0.000 0.770 180 L CB -0.782 41.262 42.059 -0.026 0.000 0.914 180 L HN -0.112 nan 8.230 nan 0.000 0.439 181 L N -0.221 120.949 121.223 -0.089 0.000 2.056 181 L HA -0.217 4.124 4.340 0.001 0.000 0.207 181 L C 2.583 179.350 176.870 -0.172 0.000 1.078 181 L CA 1.452 56.174 54.840 -0.197 0.000 0.749 181 L CB -0.444 41.382 42.059 -0.387 0.000 0.901 181 L HN 0.216 nan 8.230 nan 0.000 0.433 182 K N 0.068 120.398 120.400 -0.116 0.000 2.103 182 K HA -0.156 4.165 4.320 0.001 0.000 0.207 182 K C 2.203 178.755 176.600 -0.079 0.000 1.048 182 K CA 1.405 57.636 56.287 -0.093 0.000 0.930 182 K CB -0.249 32.219 32.500 -0.053 0.000 0.716 182 K HN 0.291 nan 8.250 nan 0.000 0.444 183 A N 1.122 123.899 122.820 -0.071 0.000 1.898 183 A HA -0.130 4.191 4.320 0.001 0.000 0.216 183 A C 2.084 179.619 177.584 -0.082 0.000 1.181 183 A CA 1.018 53.015 52.037 -0.067 0.000 0.620 183 A CB -0.487 18.475 19.000 -0.063 0.000 0.819 183 A HN 0.214 nan 8.150 nan 0.000 0.442 184 L N 0.078 121.240 121.223 -0.101 0.000 2.046 184 L HA -0.160 4.181 4.340 0.001 0.000 0.208 184 L C 2.326 179.158 176.870 -0.063 0.000 1.077 184 L CA 2.569 57.346 54.840 -0.106 0.000 0.747 184 L CB -0.521 41.467 42.059 -0.119 0.000 0.896 184 L HN 0.461 nan 8.230 nan 0.000 0.432 185 K N -1.355 118.997 120.400 -0.079 0.000 2.020 185 K HA -0.211 4.110 4.320 0.001 0.000 0.212 185 K C 1.885 178.498 176.600 0.022 0.000 1.050 185 K CA 2.217 58.477 56.287 -0.045 0.000 0.929 185 K CB -0.297 32.117 32.500 -0.143 0.000 0.714 185 K HN 0.427 nan 8.250 nan 0.000 0.443 186 T N 0.587 115.136 114.554 -0.008 0.000 2.684 186 T HA -0.178 4.172 4.350 0.001 0.000 0.267 186 T C 1.908 176.628 174.700 0.035 0.000 1.036 186 T CA 1.495 63.605 62.100 0.017 0.000 1.148 186 T CB -0.230 68.634 68.868 -0.007 0.000 0.863 186 T HN 0.316 nan 8.240 nan 0.000 0.436 187 R N 0.194 120.697 120.500 0.006 0.000 2.070 187 R HA -0.059 4.282 4.340 0.001 0.000 0.233 187 R C 2.348 178.696 176.300 0.079 0.000 1.137 187 R CA 1.259 57.365 56.100 0.010 0.000 0.945 187 R CB -0.276 29.974 30.300 -0.084 0.000 0.845 187 R HN 0.281 nan 8.270 nan 0.000 0.430 188 I N 0.510 121.139 120.570 0.099 0.000 2.252 188 I HA -0.179 3.992 4.170 0.001 0.000 0.245 188 I C 2.161 178.376 176.117 0.164 0.000 1.102 188 I CA 1.300 62.692 61.300 0.154 0.000 1.385 188 I CB -1.339 36.755 38.000 0.156 0.000 1.064 188 I HN 0.088 nan 8.210 nan 0.000 0.414 189 S N 1.487 117.295 115.700 0.181 0.000 2.399 189 S HA -0.118 4.352 4.470 0.001 0.000 0.231 189 S C 1.536 176.209 174.600 0.122 0.000 1.022 189 S CA 1.047 59.364 58.200 0.195 0.000 0.983 189 S CB -0.328 63.028 63.200 0.260 0.000 0.803 189 S HN 0.486 nan 8.310 nan 0.000 0.480 190 N N 1.151 119.910 118.700 0.098 0.000 2.461 190 N HA 0.158 4.899 4.740 0.001 0.000 0.188 190 N C -0.135 175.413 175.510 0.062 0.000 1.134 190 N CA 0.161 53.252 53.050 0.070 0.000 0.878 190 N CB -0.180 38.341 38.487 0.056 0.000 0.972 190 N HN 0.409 nan 8.380 nan 0.000 0.456 191 L N 1.737 123.005 121.223 0.074 0.000 2.410 191 L HA 0.111 4.452 4.340 0.001 0.000 0.273 191 L C -0.961 175.931 176.870 0.036 0.000 1.144 191 L CA -1.354 53.522 54.840 0.059 0.000 0.863 191 L CB 0.613 42.713 42.059 0.069 0.000 1.140 191 L HN -0.190 nan 8.230 nan 0.000 0.463 192 P HA -0.261 nan 4.420 nan 0.000 0.219 192 P C 1.608 178.909 177.300 0.002 0.000 1.161 192 P CA 2.115 65.220 63.100 0.010 0.000 0.909 192 P CB 0.001 31.703 31.700 0.003 0.000 0.793 193 T N -3.332 111.216 114.554 -0.009 0.000 2.701 193 T HA -0.109 4.241 4.350 0.001 0.000 0.263 193 T C 1.866 176.555 174.700 -0.018 0.000 1.040 193 T CA 1.502 63.585 62.100 -0.028 0.000 1.147 193 T CB -1.495 67.339 68.868 -0.057 0.000 0.865 193 T HN -0.129 nan 8.240 nan 0.000 0.426 194 V N 2.448 122.358 119.914 -0.006 0.000 2.255 194 V HA -0.203 3.918 4.120 0.001 0.000 0.247 194 V C 2.847 178.954 176.094 0.021 0.000 1.051 194 V CA 2.301 64.608 62.300 0.012 0.000 1.018 194 V CB -0.832 31.040 31.823 0.080 0.000 0.641 194 V HN 0.591 nan 8.190 nan 0.000 0.445 195 K N 0.449 120.866 120.400 0.027 0.000 2.044 195 K HA -0.314 4.007 4.320 0.001 0.000 0.210 195 K C 2.280 178.875 176.600 -0.008 0.000 1.049 195 K CA 2.385 58.682 56.287 0.016 0.000 0.927 195 K CB -0.280 32.235 32.500 0.024 0.000 0.713 195 K HN 0.387 nan 8.250 nan 0.000 0.443 196 K N -0.471 119.929 120.400 -0.001 0.000 2.103 196 K HA -0.184 4.137 4.320 0.001 0.000 0.207 196 K C 1.936 178.530 176.600 -0.010 0.000 1.048 196 K CA 1.566 57.848 56.287 -0.009 0.000 0.930 196 K CB -0.237 32.261 32.500 -0.004 0.000 0.716 196 K HN 0.210 nan 8.250 nan 0.000 0.444 197 F N 0.859 120.697 119.950 -0.187 0.000 2.502 197 F HA 0.033 4.561 4.527 0.001 0.000 0.298 197 F C 1.260 176.867 175.800 -0.321 0.000 1.111 197 F CA 0.818 58.655 58.000 -0.272 0.000 1.445 197 F CB 0.248 39.021 39.000 -0.378 0.000 1.081 197 F HN -0.031 nan 8.300 nan 0.000 0.558 198 L N -0.644 120.420 121.223 -0.265 0.000 2.529 198 L HA 0.090 4.430 4.340 0.001 0.000 0.223 198 L C 0.900 177.645 176.870 -0.208 0.000 1.113 198 L CA 0.017 54.668 54.840 -0.315 0.000 0.861 198 L CB -0.347 41.589 42.059 -0.205 0.000 1.012 198 L HN 0.000 nan 8.230 nan 0.000 0.461 199 Q N 0.460 120.168 119.800 -0.154 0.000 2.443 199 Q HA 0.186 4.527 4.340 0.001 0.000 0.232 199 Q C -2.087 173.835 176.000 -0.130 0.000 1.026 199 Q CA -1.840 53.900 55.803 -0.105 0.000 0.924 199 Q CB 0.151 28.847 28.738 -0.069 0.000 1.256 199 Q HN -0.060 nan 8.270 nan 0.000 0.519 200 P HA 0.009 nan 4.420 nan 0.000 0.269 200 P C 0.182 177.429 177.300 -0.088 0.000 1.215 200 P CA 0.632 63.680 63.100 -0.087 0.000 0.780 200 P CB 0.387 32.054 31.700 -0.054 0.000 0.898 201 G N 0.435 109.183 108.800 -0.087 0.000 2.179 201 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 201 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 201 G C 0.396 175.243 174.900 -0.089 0.000 0.977 201 G CA 0.370 45.426 45.100 -0.073 0.000 0.641 201 G HN 0.839 nan 8.290 nan 0.000 0.533 202 S N -0.204 115.410 115.700 -0.143 0.000 2.655 202 S HA 0.653 5.123 4.470 0.001 0.000 0.265 202 S C -0.903 173.610 174.600 -0.144 0.000 1.240 202 S CA -0.465 57.633 58.200 -0.170 0.000 0.986 202 S CB 1.629 64.634 63.200 -0.326 0.000 0.985 202 S HN 0.004 nan 8.310 nan 0.000 0.562 203 P HA 0.137 nan 4.420 nan 0.000 0.242 203 P C 0.223 177.549 177.300 0.043 0.000 1.197 203 P CA 0.006 63.172 63.100 0.111 0.000 0.765 203 P CB -0.024 31.868 31.700 0.319 0.000 0.936 204 R N 1.719 121.931 120.500 -0.481 0.000 2.537 204 R HA 0.006 4.347 4.340 0.001 0.000 0.281 204 R C 0.114 176.333 176.300 -0.135 0.000 0.988 204 R CA 0.494 56.262 56.100 -0.554 0.000 1.077 204 R CB 0.233 29.883 30.300 -1.083 0.000 0.932 204 R HN -0.083 nan 8.270 nan 0.000 0.409 205 K N 5.779 126.209 120.400 0.051 0.000 2.098 205 K HA 0.388 4.708 4.320 0.001 0.000 0.258 205 K C -2.232 174.417 176.600 0.081 0.000 0.973 205 K CA -1.939 54.398 56.287 0.083 0.000 0.898 205 K CB 1.354 33.942 32.500 0.147 0.000 1.057 205 K HN 0.537 nan 8.250 nan 0.000 0.447 206 P HA 0.255 nan 4.420 nan 0.000 0.274 206 P C -2.504 174.827 177.300 0.052 0.000 1.246 206 P CA -1.412 61.717 63.100 0.048 0.000 0.795 206 P CB -0.446 31.265 31.700 0.018 0.000 1.006 207 P HA 0.104 nan 4.420 nan 0.000 0.271 207 P C 0.189 177.482 177.300 -0.013 0.000 1.238 207 P CA 0.186 63.292 63.100 0.009 0.000 0.794 207 P CB 0.094 31.805 31.700 0.019 0.000 0.959 208 M N 2.166 121.736 119.600 -0.050 0.000 2.219 208 M HA 0.117 4.597 4.480 0.001 0.000 0.353 208 M C 0.390 176.643 176.300 -0.078 0.000 1.304 208 M CA 0.253 55.503 55.300 -0.082 0.000 1.115 208 M CB -0.449 32.033 32.600 -0.197 0.000 1.664 208 M HN 0.434 nan 8.290 nan 0.000 0.459 209 D N 1.416 121.780 120.400 -0.060 0.000 2.525 209 D HA 0.253 4.894 4.640 0.001 0.000 0.249 209 D C 0.440 176.704 176.300 -0.061 0.000 1.072 209 D CA -0.518 53.451 54.000 -0.053 0.000 1.067 209 D CB 0.605 41.386 40.800 -0.032 0.000 1.282 209 D HN 0.380 nan 8.370 nan 0.000 0.587 210 E N -0.359 119.812 120.200 -0.048 0.000 2.150 210 E HA -0.139 4.211 4.350 0.001 0.000 0.193 210 E C 1.723 178.302 176.600 -0.034 0.000 0.985 210 E CA 1.339 57.712 56.400 -0.045 0.000 0.814 210 E CB -0.069 29.610 29.700 -0.035 0.000 0.752 210 E HN 0.534 nan 8.360 nan 0.000 0.466 211 K N -0.082 120.302 120.400 -0.028 0.000 2.026 211 K HA -0.142 4.179 4.320 0.001 0.000 0.208 211 K C 2.109 178.700 176.600 -0.014 0.000 1.048 211 K CA 1.807 58.080 56.287 -0.022 0.000 0.929 211 K CB -0.240 32.247 32.500 -0.022 0.000 0.713 211 K HN 0.217 nan 8.250 nan 0.000 0.439 212 S N 0.828 116.522 115.700 -0.009 0.000 2.406 212 S HA -0.088 4.382 4.470 0.001 0.000 0.228 212 S C 2.085 176.715 174.600 0.050 0.000 1.020 212 S CA 0.781 58.993 58.200 0.020 0.000 0.965 212 S CB -0.509 62.707 63.200 0.026 0.000 0.798 212 S HN 0.308 nan 8.310 nan 0.000 0.488 213 L N 0.884 122.106 121.223 -0.002 0.000 2.131 213 L HA -0.045 4.295 4.340 0.001 0.000 0.210 213 L C 2.983 179.879 176.870 0.042 0.000 1.092 213 L CA 1.684 56.522 54.840 -0.003 0.000 0.759 213 L CB -0.422 41.565 42.059 -0.120 0.000 0.903 213 L HN 0.351 nan 8.230 nan 0.000 0.435 214 E N 0.369 120.570 120.200 0.001 0.000 2.076 214 E HA -0.175 4.175 4.350 0.001 0.000 0.190 214 E C 2.005 178.592 176.600 -0.021 0.000 0.979 214 E CA 0.995 57.382 56.400 -0.022 0.000 0.807 214 E CB 0.096 29.778 29.700 -0.029 0.000 0.761 214 E HN 0.330 nan 8.360 nan 0.000 0.454 215 E N -0.296 119.901 120.200 -0.003 0.000 2.118 215 E HA -0.166 4.184 4.350 0.001 0.000 0.195 215 E C 2.061 178.658 176.600 -0.005 0.000 0.992 215 E CA 1.368 57.760 56.400 -0.014 0.000 0.804 215 E CB -0.035 29.660 29.700 -0.009 0.000 0.741 215 E HN 0.147 nan 8.360 nan 0.000 0.458 216 S N 0.300 116.062 115.700 0.103 0.000 2.368 216 S HA -0.087 4.384 4.470 0.001 0.000 0.224 216 S C 1.790 176.528 174.600 0.229 0.000 1.029 216 S CA 0.720 59.084 58.200 0.273 0.000 0.988 216 S CB -0.081 63.462 63.200 0.572 0.000 0.838 216 S HN 0.206 nan 8.310 nan 0.000 0.462 217 R N 1.425 121.903 120.500 -0.037 0.000 2.148 217 R HA -0.060 4.280 4.340 0.001 0.000 0.227 217 R C 2.214 178.348 176.300 -0.276 0.000 1.103 217 R CA 1.278 57.083 56.100 -0.491 0.000 0.983 217 R CB -0.146 29.829 30.300 -0.541 0.000 0.874 217 R HN 0.523 nan 8.270 nan 0.000 0.451 218 K N -0.204 120.109 120.400 -0.144 0.000 2.356 218 K HA 0.074 4.395 4.320 0.001 0.000 0.195 218 K C 1.749 178.280 176.600 -0.116 0.000 1.037 218 K CA 0.461 56.684 56.287 -0.107 0.000 1.014 218 K CB 0.156 32.605 32.500 -0.086 0.000 0.815 218 K HN 0.063 nan 8.250 nan 0.000 0.507 219 I N 0.725 121.177 120.570 -0.198 0.000 2.163 219 I HA -0.170 4.000 4.170 0.001 0.000 0.240 219 I C 1.154 177.040 176.117 -0.384 0.000 1.081 219 I CA 1.307 62.371 61.300 -0.394 0.000 1.353 219 I CB -0.045 37.529 38.000 -0.709 0.000 1.054 219 I HN 0.044 nan 8.210 nan 0.000 0.407 220 F N 0.441 120.461 119.950 0.116 0.000 2.732 220 F HA 0.258 4.786 4.527 0.001 0.000 0.303 220 F C 0.774 176.727 175.800 0.255 0.000 1.110 220 F CA -0.308 57.810 58.000 0.196 0.000 1.355 220 F CB -0.522 38.646 39.000 0.279 0.000 1.081 220 F HN -0.123 nan 8.300 nan 0.000 0.565 221 R N 0.598 121.239 120.500 0.235 0.000 3.251 221 R HA -0.231 4.110 4.340 0.001 0.000 0.249 221 R C -0.775 175.666 176.300 0.236 0.000 0.949 221 R CA 0.682 56.871 56.100 0.149 0.000 0.645 221 R CB -2.130 28.234 30.300 0.107 0.000 1.065 221 R HN 0.517 nan 8.270 nan 0.000 0.452 222 F N 0.000 119.995 119.950 0.076 0.000 2.286 222 F HA 0.000 4.528 4.527 0.001 0.000 0.279 222 F CA 0.000 58.033 58.000 0.055 0.000 1.383 222 F CB 0.000 39.022 39.000 0.037 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574