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 2ak3_1_B DATA FIRST_RESID 0 DATA SEQUENCE GASARLLRAA IMGAPGSGKG TVSSRITKHF ELKHLSSGDL LRDNMLRGTE DATA SEQUENCE IGVLAKTFID QGKLIPDDVM TRLVLHELKN LTQYNWLLDG FPRTLPQAEA DATA SEQUENCE LDRAYQIDTV INLNVPFEVI KQRLTARWIH PGSGRVYNIE FNPPKTMGID DATA SEQUENCE DLTGEPLVQR EDDRPETVVK RLKAYEAQTE PVLEYYRKKG VLETFSGTET DATA SEQUENCE NKIWPHVYAF LQTKLPQRSQ E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 1 A N 0.419 123.236 122.820 -0.005 0.000 2.900 1 A HA 0.630 4.950 4.320 -0.001 0.000 0.246 1 A C 0.613 178.193 177.584 -0.007 0.000 1.725 1 A CA 0.844 52.877 52.037 -0.006 0.000 1.400 1 A CB -0.930 18.067 19.000 -0.005 0.000 0.973 1 A HN 1.388 nan 8.150 nan 0.000 0.635 2 S N -1.489 114.206 115.700 -0.009 0.000 2.558 2 S HA 0.706 5.176 4.470 -0.001 0.000 0.277 2 S C -0.761 173.831 174.600 -0.012 0.000 1.143 2 S CA 0.014 58.208 58.200 -0.010 0.000 0.865 2 S CB 1.643 64.837 63.200 -0.010 0.000 1.102 2 S HN 1.532 nan 8.310 nan 0.000 0.454 3 A N 2.114 124.925 122.820 -0.015 0.000 2.612 3 A HA 0.834 5.154 4.320 -0.001 0.000 0.293 3 A C -1.443 176.127 177.584 -0.023 0.000 1.075 3 A CA -1.071 50.956 52.037 -0.018 0.000 0.680 3 A CB 1.356 20.346 19.000 -0.017 0.000 1.279 3 A HN 0.836 nan 8.150 nan 0.000 0.411 4 R N 1.989 122.471 120.500 -0.029 0.000 2.312 4 R HA 0.618 4.957 4.340 -0.001 0.000 0.310 4 R C -1.444 174.824 176.300 -0.054 0.000 1.064 4 R CA -0.464 55.613 56.100 -0.039 0.000 0.983 4 R CB 0.244 30.519 30.300 -0.041 0.000 1.139 4 R HN 0.507 nan 8.270 nan 0.000 0.536 5 L N 3.101 124.287 121.223 -0.063 0.000 2.395 5 L HA 0.285 4.625 4.340 -0.001 0.000 0.269 5 L C 0.192 176.969 176.870 -0.155 0.000 1.133 5 L CA -1.096 53.691 54.840 -0.089 0.000 0.812 5 L CB 0.715 42.726 42.059 -0.080 0.000 1.125 5 L HN 0.464 nan 8.230 nan 0.000 0.452 6 L N 2.926 124.042 121.223 -0.178 0.000 2.331 6 L HA 0.310 4.650 4.340 -0.001 0.000 0.278 6 L C -0.359 176.233 176.870 -0.463 0.000 1.106 6 L CA 0.223 54.923 54.840 -0.234 0.000 0.824 6 L CB 0.617 42.577 42.059 -0.164 0.000 1.142 6 L HN 0.435 nan 8.230 nan 0.000 0.443 7 R N 4.123 124.296 120.500 -0.545 0.000 2.388 7 R HA 0.823 5.162 4.340 -0.001 0.000 0.314 7 R C -0.995 175.028 176.300 -0.461 0.000 0.959 7 R CA -0.087 55.392 56.100 -1.035 0.000 0.851 7 R CB 1.733 31.505 30.300 -0.881 0.000 1.168 7 R HN 0.776 nan 8.270 nan 0.000 0.472 8 A N 1.221 123.901 122.820 -0.235 0.000 2.569 8 A HA 0.940 5.259 4.320 -0.001 0.000 0.290 8 A C -1.432 176.257 177.584 0.176 0.000 1.136 8 A CA -0.577 51.462 52.037 0.003 0.000 0.710 8 A CB 1.876 20.889 19.000 0.021 0.000 1.303 8 A HN 0.653 nan 8.150 nan 0.000 0.413 9 A N 0.027 122.921 122.820 0.124 0.000 2.498 9 A HA 0.791 5.110 4.320 -0.001 0.000 0.298 9 A C -1.116 176.548 177.584 0.134 0.000 1.075 9 A CA -0.362 51.770 52.037 0.158 0.000 0.714 9 A CB 1.073 20.146 19.000 0.122 0.000 1.299 9 A HN 1.534 nan 8.150 nan 0.000 0.407 10 I N 1.403 122.072 120.570 0.165 0.000 2.509 10 I HA 0.696 4.865 4.170 -0.001 0.000 0.293 10 I C -0.947 175.270 176.117 0.166 0.000 1.020 10 I CA -1.002 60.395 61.300 0.162 0.000 1.088 10 I CB 1.451 39.558 38.000 0.178 0.000 1.267 10 I HN 0.748 nan 8.210 nan 0.000 0.430 11 M N 6.014 125.715 119.600 0.168 0.000 2.530 11 M HA 0.745 5.224 4.480 -0.001 0.000 0.307 11 M C -0.539 175.877 176.300 0.193 0.000 1.161 11 M CA -0.671 54.747 55.300 0.196 0.000 0.903 11 M CB 2.336 35.061 32.600 0.208 0.000 1.711 11 M HN 0.722 nan 8.290 nan 0.000 0.451 12 G N 0.893 109.815 108.800 0.203 0.000 2.473 12 G HA2 0.582 4.541 3.960 -0.001 0.000 0.298 12 G HA3 0.582 4.541 3.960 -0.001 0.000 0.298 12 G C -1.625 173.191 174.900 -0.139 0.000 1.575 12 G CA -0.642 44.520 45.100 0.102 0.000 0.846 12 G HN 0.932 nan 8.290 nan 0.000 0.585 13 A N 2.325 124.934 122.820 -0.352 0.000 2.448 13 A HA 0.716 5.036 4.320 -0.001 0.000 0.239 13 A C -1.631 175.667 177.584 -0.476 0.000 1.080 13 A CA -0.765 50.733 52.037 -0.897 0.000 0.779 13 A CB -0.232 18.491 19.000 -0.460 0.000 1.026 13 A HN 0.556 nan 8.150 nan 0.000 0.499 14 P HA 0.146 nan 4.420 nan 0.000 0.265 14 P C 0.841 178.051 177.300 -0.151 0.000 1.193 14 P CA 1.582 64.562 63.100 -0.201 0.000 0.765 14 P CB 0.570 32.181 31.700 -0.148 0.000 0.823 15 G N 2.628 111.372 108.800 -0.094 0.000 2.176 15 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.253 15 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.253 15 G C 0.887 175.753 174.900 -0.056 0.000 0.979 15 G CA 0.447 45.504 45.100 -0.073 0.000 0.641 15 G HN 0.664 nan 8.290 nan 0.000 0.530 16 S N -0.218 115.447 115.700 -0.057 0.000 2.593 16 S HA 0.423 4.893 4.470 -0.001 0.000 0.217 16 S C 2.150 176.760 174.600 0.016 0.000 0.966 16 S CA 1.282 59.472 58.200 -0.017 0.000 0.914 16 S CB 0.299 63.491 63.200 -0.014 0.000 0.776 16 S HN 2.349 nan 8.310 nan 0.000 0.523 17 G N 1.983 110.790 108.800 0.012 0.000 2.176 17 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.253 17 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.253 17 G C 0.698 175.614 174.900 0.028 0.000 0.979 17 G CA 0.480 45.595 45.100 0.025 0.000 0.641 17 G HN 0.586 nan 8.290 nan 0.000 0.530 18 K N 0.556 120.975 120.400 0.031 0.000 2.152 18 K HA 0.005 4.325 4.320 -0.001 0.000 0.206 18 K C 2.623 179.247 176.600 0.040 0.000 1.048 18 K CA 2.147 58.465 56.287 0.051 0.000 0.933 18 K CB -0.741 31.793 32.500 0.056 0.000 0.721 18 K HN 0.477 nan 8.250 nan 0.000 0.447 19 G N -0.106 108.707 108.800 0.022 0.000 2.404 19 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.215 19 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.215 19 G C 1.392 176.271 174.900 -0.035 0.000 1.174 19 G CA 1.256 46.361 45.100 0.008 0.000 0.780 19 G HN 0.342 nan 8.290 nan 0.000 0.537 20 T N 0.837 115.364 114.554 -0.045 0.000 2.746 20 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 20 T C 2.547 177.159 174.700 -0.146 0.000 1.039 20 T CA 1.231 63.271 62.100 -0.100 0.000 1.142 20 T CB -0.229 68.589 68.868 -0.083 0.000 0.866 20 T HN 0.056 nan 8.240 nan 0.000 0.444 21 V N 1.410 121.284 119.914 -0.066 0.000 2.427 21 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 21 V C 2.696 178.782 176.094 -0.014 0.000 1.051 21 V CA 1.611 63.897 62.300 -0.024 0.000 1.048 21 V CB -0.759 31.135 31.823 0.119 0.000 0.666 21 V HN 0.426 nan 8.190 nan 0.000 0.456 22 S N 0.250 115.945 115.700 -0.009 0.000 2.359 22 S HA -0.209 4.261 4.470 -0.001 0.000 0.224 22 S C 2.247 176.743 174.600 -0.174 0.000 1.035 22 S CA 1.874 60.042 58.200 -0.053 0.000 1.018 22 S CB -0.316 62.847 63.200 -0.062 0.000 0.876 22 S HN 0.637 nan 8.310 nan 0.000 0.448 23 S N 1.269 116.851 115.700 -0.196 0.000 2.356 23 S HA -0.040 4.429 4.470 -0.001 0.000 0.223 23 S C 1.904 176.398 174.600 -0.176 0.000 1.032 23 S CA 0.908 58.989 58.200 -0.200 0.000 1.005 23 S CB -0.218 62.878 63.200 -0.174 0.000 0.867 23 S HN 0.421 nan 8.310 nan 0.000 0.449 24 R N 0.469 120.799 120.500 -0.283 0.000 2.120 24 R HA 0.060 4.399 4.340 -0.001 0.000 0.234 24 R C 2.148 178.431 176.300 -0.028 0.000 1.123 24 R CA 1.075 56.926 56.100 -0.415 0.000 0.975 24 R CB -0.433 29.050 30.300 -1.362 0.000 0.866 24 R HN 0.405 nan 8.270 nan 0.000 0.446 25 I N -0.097 120.559 120.570 0.143 0.000 2.202 25 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 25 I C 2.056 178.395 176.117 0.370 0.000 1.091 25 I CA 1.329 62.918 61.300 0.482 0.000 1.368 25 I CB -0.323 37.896 38.000 0.365 0.000 1.058 25 I HN 0.142 nan 8.210 nan 0.000 0.410 26 T N 0.491 115.130 114.554 0.141 0.000 2.746 26 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 26 T C 1.904 176.640 174.700 0.060 0.000 1.039 26 T CA 1.399 63.550 62.100 0.085 0.000 1.142 26 T CB -0.140 68.698 68.868 -0.049 0.000 0.866 26 T HN 0.196 nan 8.240 nan 0.000 0.444 27 K N 0.180 120.579 120.400 -0.001 0.000 2.147 27 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 27 K C 2.109 178.605 176.600 -0.173 0.000 1.049 27 K CA 1.089 57.308 56.287 -0.114 0.000 0.936 27 K CB -0.060 32.308 32.500 -0.220 0.000 0.722 27 K HN 0.515 nan 8.250 nan 0.000 0.446 28 H N -2.073 116.977 119.070 -0.032 0.000 2.654 28 H HA 0.171 4.727 4.556 -0.001 0.000 0.264 28 H C -0.242 174.792 175.328 -0.489 0.000 0.954 28 H CA 0.309 56.227 56.048 -0.217 0.000 1.199 28 H CB 0.576 30.222 29.762 -0.194 0.000 1.446 28 H HN -0.011 nan 8.280 nan 0.000 0.516 29 F N 0.853 120.944 119.950 0.236 0.000 2.593 29 F HA 0.246 4.773 4.527 -0.001 0.000 0.320 29 F C 0.321 176.187 175.800 0.110 0.000 1.060 29 F CA -1.066 57.031 58.000 0.163 0.000 0.940 29 F CB 1.603 40.695 39.000 0.153 0.000 1.268 29 F HN -0.213 nan 8.300 nan 0.000 0.475 30 E N 4.419 124.784 120.200 0.276 0.000 1.941 30 E HA 0.363 4.712 4.350 -0.001 0.000 0.275 30 E C -0.826 175.894 176.600 0.199 0.000 1.113 30 E CA -0.142 56.371 56.400 0.188 0.000 0.878 30 E CB 0.593 30.386 29.700 0.155 0.000 1.070 30 E HN 0.516 nan 8.360 nan 0.000 0.399 31 L N -0.606 120.727 121.223 0.183 0.000 2.671 31 L HA 0.594 4.934 4.340 -0.001 0.000 0.259 31 L C -1.396 175.557 176.870 0.138 0.000 1.021 31 L CA -1.289 53.661 54.840 0.183 0.000 0.871 31 L CB 1.974 44.149 42.059 0.193 0.000 1.472 31 L HN -0.054 nan 8.230 nan 0.000 0.410 32 K N 1.545 122.034 120.400 0.148 0.000 2.130 32 K HA 0.383 4.703 4.320 -0.001 0.000 0.268 32 K C -0.959 175.751 176.600 0.183 0.000 0.983 32 K CA -0.322 56.010 56.287 0.075 0.000 0.893 32 K CB 1.183 33.666 32.500 -0.029 0.000 1.066 32 K HN 0.720 nan 8.250 nan 0.000 0.450 33 H N 3.204 122.299 119.070 0.040 0.000 2.519 33 H HA 0.303 4.858 4.556 -0.000 0.000 0.316 33 H C -1.332 174.001 175.328 0.008 0.000 1.065 33 H CA -0.886 55.194 56.048 0.054 0.000 1.264 33 H CB 1.084 30.874 29.762 0.047 0.000 1.413 33 H HN 0.211 nan 8.280 nan 0.000 0.465 34 L N 5.019 126.059 121.223 -0.305 0.000 2.319 34 L HA 0.271 4.610 4.340 -0.001 0.000 0.281 34 L C -0.708 175.908 176.870 -0.424 0.000 1.005 34 L CA -0.265 54.375 54.840 -0.333 0.000 0.828 34 L CB 1.590 43.480 42.059 -0.281 0.000 1.227 34 L HN 0.529 nan 8.230 nan 0.000 0.415 35 S N 1.958 117.420 115.700 -0.395 0.000 2.442 35 S HA 0.382 4.851 4.470 -0.001 0.000 0.297 35 S C 1.176 175.707 174.600 -0.116 0.000 1.131 35 S CA 0.032 58.088 58.200 -0.239 0.000 1.092 35 S CB 1.002 64.096 63.200 -0.177 0.000 0.998 35 S HN 0.838 nan 8.310 nan 0.000 0.478 36 S N 4.273 119.946 115.700 -0.045 0.000 2.402 36 S HA 0.004 4.473 4.470 -0.001 0.000 0.229 36 S C 2.028 176.621 174.600 -0.011 0.000 1.021 36 S CA 0.925 59.110 58.200 -0.026 0.000 0.974 36 S CB -1.137 62.106 63.200 0.072 0.000 0.800 36 S HN 0.896 nan 8.310 nan 0.000 0.484 37 G N 2.094 110.900 108.800 0.010 0.000 2.446 37 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 37 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 37 G C 1.133 176.033 174.900 0.001 0.000 1.168 37 G CA 1.140 46.249 45.100 0.016 0.000 0.771 37 G HN 0.484 nan 8.290 nan 0.000 0.551 38 D N 0.388 120.780 120.400 -0.012 0.000 2.117 38 D HA -0.042 4.598 4.640 -0.001 0.000 0.198 38 D C 2.652 178.935 176.300 -0.028 0.000 0.982 38 D CA 0.336 54.326 54.000 -0.017 0.000 0.828 38 D CB -0.329 40.457 40.800 -0.023 0.000 0.967 38 D HN 0.277 nan 8.370 nan 0.000 0.464 39 L N 0.235 121.429 121.223 -0.048 0.000 2.042 39 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 39 L C 2.497 179.347 176.870 -0.034 0.000 1.076 39 L CA 0.790 55.599 54.840 -0.051 0.000 0.749 39 L CB -0.297 41.715 42.059 -0.078 0.000 0.893 39 L HN 0.072 nan 8.230 nan 0.000 0.432 40 L N -1.025 120.183 121.223 -0.025 0.000 2.056 40 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 40 L C 2.802 179.671 176.870 -0.003 0.000 1.078 40 L CA 1.162 55.996 54.840 -0.012 0.000 0.749 40 L CB -0.460 41.599 42.059 -0.000 0.000 0.901 40 L HN 0.178 nan 8.230 nan 0.000 0.433 41 R N -0.053 120.446 120.500 -0.001 0.000 2.096 41 R HA -0.202 4.138 4.340 -0.001 0.000 0.235 41 R C 1.936 178.235 176.300 -0.002 0.000 1.127 41 R CA 1.792 57.893 56.100 0.003 0.000 0.968 41 R CB -0.423 29.880 30.300 0.004 0.000 0.861 41 R HN 0.343 nan 8.270 nan 0.000 0.440 42 D N 0.502 120.897 120.400 -0.008 0.000 2.104 42 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 42 D C 1.367 177.662 176.300 -0.009 0.000 0.994 42 D CA 1.513 55.507 54.000 -0.009 0.000 0.830 42 D CB -0.106 40.685 40.800 -0.015 0.000 0.959 42 D HN 0.103 nan 8.370 nan 0.000 0.452 43 N N -1.013 117.680 118.700 -0.012 0.000 2.188 43 N HA -0.053 4.687 4.740 -0.001 0.000 0.184 43 N C 1.786 177.293 175.510 -0.005 0.000 1.018 43 N CA 0.976 54.019 53.050 -0.012 0.000 0.858 43 N CB -0.071 38.405 38.487 -0.018 0.000 0.989 43 N HN 0.276 nan 8.380 nan 0.000 0.426 44 M N -0.109 119.492 119.600 0.001 0.000 2.132 44 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 44 M C 2.035 178.338 176.300 0.004 0.000 1.065 44 M CA 1.106 56.411 55.300 0.007 0.000 1.122 44 M CB -0.312 32.296 32.600 0.013 0.000 1.365 44 M HN 0.223 nan 8.290 nan 0.000 0.411 45 L N 0.038 121.262 121.223 0.002 0.000 2.012 45 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 45 L C 2.411 179.280 176.870 -0.001 0.000 1.073 45 L CA 1.742 56.582 54.840 0.000 0.000 0.748 45 L CB -0.273 41.785 42.059 -0.001 0.000 0.891 45 L HN 0.289 nan 8.230 nan 0.000 0.431 46 R N -0.570 119.929 120.500 -0.003 0.000 2.276 46 R HA 0.033 4.372 4.340 -0.001 0.000 0.203 46 R C 1.031 177.328 176.300 -0.004 0.000 1.017 46 R CA 0.578 56.676 56.100 -0.004 0.000 1.010 46 R CB -0.107 30.189 30.300 -0.006 0.000 0.900 46 R HN 0.571 nan 8.270 nan 0.000 0.469 47 G N 2.075 110.874 108.800 -0.002 0.000 2.273 47 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.280 47 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.280 47 G C 0.323 175.220 174.900 -0.004 0.000 1.047 47 G CA 0.541 45.641 45.100 -0.001 0.000 0.869 47 G HN 0.469 nan 8.290 nan 0.000 0.502 48 T N -3.321 111.228 114.554 -0.009 0.000 2.698 48 T HA 0.421 4.770 4.350 -0.001 0.000 0.295 48 T C 1.297 175.990 174.700 -0.011 0.000 1.007 48 T CA 0.663 62.754 62.100 -0.016 0.000 0.980 48 T CB 1.056 69.907 68.868 -0.028 0.000 1.036 48 T HN 0.297 nan 8.240 nan 0.000 0.526 49 E N -0.214 119.977 120.200 -0.016 0.000 2.106 49 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 49 E C 2.071 178.670 176.600 -0.001 0.000 0.984 49 E CA 0.927 57.322 56.400 -0.007 0.000 0.806 49 E CB -0.194 29.498 29.700 -0.013 0.000 0.750 49 E HN 0.600 nan 8.360 nan 0.000 0.458 50 I N 0.703 121.263 120.570 -0.015 0.000 2.439 50 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 50 I C 2.464 178.584 176.117 0.005 0.000 1.139 50 I CA 0.844 62.137 61.300 -0.011 0.000 1.438 50 I CB -0.411 37.566 38.000 -0.038 0.000 1.085 50 I HN 0.146 nan 8.210 nan 0.000 0.427 51 G N 0.604 109.405 108.800 0.001 0.000 2.418 51 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 51 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 51 G C 1.695 176.611 174.900 0.027 0.000 1.158 51 G CA 0.680 45.786 45.100 0.011 0.000 0.771 51 G HN 0.231 nan 8.290 nan 0.000 0.545 52 V N 0.660 120.589 119.914 0.025 0.000 2.358 52 V HA -0.109 4.010 4.120 -0.001 0.000 0.246 52 V C 2.655 178.785 176.094 0.059 0.000 1.047 52 V CA 1.557 63.876 62.300 0.031 0.000 1.035 52 V CB -0.420 31.415 31.823 0.020 0.000 0.658 52 V HN 0.351 nan 8.190 nan 0.000 0.452 53 L N 0.903 122.173 121.223 0.078 0.000 2.046 53 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 53 L C 2.457 179.478 176.870 0.252 0.000 1.077 53 L CA 2.312 57.242 54.840 0.151 0.000 0.747 53 L CB -0.889 41.249 42.059 0.131 0.000 0.896 53 L HN 0.213 nan 8.230 nan 0.000 0.432 54 A N -0.477 122.437 122.820 0.155 0.000 1.883 54 A HA -0.289 4.030 4.320 -0.001 0.000 0.217 54 A C 2.465 180.152 177.584 0.172 0.000 1.186 54 A CA 2.080 54.203 52.037 0.143 0.000 0.624 54 A CB -0.692 18.341 19.000 0.055 0.000 0.822 54 A HN 0.509 nan 8.150 nan 0.000 0.444 55 K N -0.911 119.554 120.400 0.109 0.000 2.063 55 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 55 K C 1.995 178.640 176.600 0.075 0.000 1.048 55 K CA 1.855 58.187 56.287 0.076 0.000 0.928 55 K CB -0.358 32.168 32.500 0.043 0.000 0.713 55 K HN 0.460 nan 8.250 nan 0.000 0.442 56 T N 0.517 115.114 114.554 0.072 0.000 2.720 56 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 56 T C 1.456 176.107 174.700 -0.081 0.000 1.037 56 T CA 1.647 63.728 62.100 -0.032 0.000 1.144 56 T CB -0.276 68.543 68.868 -0.080 0.000 0.864 56 T HN 0.171 nan 8.240 nan 0.000 0.444 57 F N 0.488 120.442 119.950 0.006 0.000 2.149 57 F HA 0.242 4.769 4.527 -0.001 0.000 0.294 57 F C 2.181 177.987 175.800 0.010 0.000 1.095 57 F CA 0.348 58.354 58.000 0.009 0.000 1.276 57 F CB -0.500 38.507 39.000 0.012 0.000 1.023 57 F HN 0.062 nan 8.300 nan 0.000 0.480 58 I N 0.163 120.858 120.570 0.208 0.000 2.264 58 I HA -0.297 3.873 4.170 -0.001 0.000 0.248 58 I C 1.703 177.862 176.117 0.071 0.000 1.111 58 I CA 1.301 62.672 61.300 0.118 0.000 1.382 58 I CB -0.463 37.591 38.000 0.090 0.000 1.060 58 I HN 0.060 nan 8.210 nan 0.000 0.418 59 D N 0.445 120.875 120.400 0.050 0.000 2.265 59 D HA -0.162 4.478 4.640 -0.001 0.000 0.208 59 D C 1.742 178.048 176.300 0.011 0.000 0.977 59 D CA 0.995 55.007 54.000 0.020 0.000 0.871 59 D CB -0.096 40.705 40.800 0.002 0.000 0.925 59 D HN 0.385 nan 8.370 nan 0.000 0.485 60 Q N -0.883 118.926 119.800 0.014 0.000 2.198 60 Q HA 0.275 4.615 4.340 -0.001 0.000 0.209 60 Q C 0.987 177.006 176.000 0.030 0.000 0.848 60 Q CA 0.191 55.997 55.803 0.004 0.000 0.974 60 Q CB 0.820 29.539 28.738 -0.030 0.000 1.115 60 Q HN 0.205 nan 8.270 nan 0.000 0.494 61 G N 2.015 110.844 108.800 0.048 0.000 2.273 61 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.280 61 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.280 61 G C -0.238 174.712 174.900 0.083 0.000 1.047 61 G CA 0.503 45.638 45.100 0.058 0.000 0.869 61 G HN 0.249 nan 8.290 nan 0.000 0.502 62 K N -0.706 119.771 120.400 0.129 0.000 2.156 62 K HA 0.683 5.003 4.320 -0.001 0.000 0.250 62 K C 0.827 177.529 176.600 0.170 0.000 0.955 62 K CA -1.038 55.353 56.287 0.174 0.000 0.855 62 K CB 1.669 34.332 32.500 0.272 0.000 1.101 62 K HN 0.141 nan 8.250 nan 0.000 0.434 63 L N 2.688 123.977 121.223 0.109 0.000 2.461 63 L HA 0.095 4.435 4.340 -0.001 0.000 0.272 63 L C 0.354 177.171 176.870 -0.089 0.000 1.197 63 L CA -0.587 54.271 54.840 0.031 0.000 0.836 63 L CB 0.158 42.219 42.059 0.004 0.000 1.105 63 L HN 0.380 nan 8.230 nan 0.000 0.477 64 I N 2.771 123.236 120.570 -0.175 0.000 2.752 64 I HA 0.063 4.233 4.170 -0.001 0.000 0.287 64 I C -1.792 174.095 176.117 -0.383 0.000 1.188 64 I CA -1.973 59.074 61.300 -0.421 0.000 1.427 64 I CB -0.384 37.495 38.000 -0.203 0.000 1.365 64 I HN 0.319 nan 8.210 nan 0.000 0.585 65 P HA -0.012 nan 4.420 nan 0.000 0.263 65 P C 0.461 177.683 177.300 -0.129 0.000 1.175 65 P CA 0.085 63.031 63.100 -0.257 0.000 0.761 65 P CB 0.584 32.140 31.700 -0.239 0.000 0.794 66 D N 2.033 122.392 120.400 -0.069 0.000 2.123 66 D HA -0.188 4.451 4.640 -0.001 0.000 0.196 66 D C 1.383 177.695 176.300 0.020 0.000 0.992 66 D CA 1.560 55.551 54.000 -0.014 0.000 0.833 66 D CB -0.335 40.449 40.800 -0.026 0.000 0.954 66 D HN 0.568 nan 8.370 nan 0.000 0.455 67 D N 0.675 121.072 120.400 -0.004 0.000 2.183 67 D HA -0.101 4.538 4.640 -0.001 0.000 0.203 67 D C 2.157 178.456 176.300 -0.002 0.000 0.969 67 D CA 0.467 54.472 54.000 0.009 0.000 0.842 67 D CB -0.602 40.198 40.800 0.000 0.000 0.957 67 D HN 0.125 nan 8.370 nan 0.000 0.484 68 V N 0.683 120.577 119.914 -0.034 0.000 2.307 68 V HA -0.226 3.894 4.120 -0.001 0.000 0.245 68 V C 2.716 178.785 176.094 -0.042 0.000 1.045 68 V CA 1.777 64.048 62.300 -0.049 0.000 1.024 68 V CB -0.578 31.188 31.823 -0.094 0.000 0.651 68 V HN 0.115 nan 8.190 nan 0.000 0.449 69 M N 0.312 119.899 119.600 -0.022 0.000 2.080 69 M HA -0.175 4.305 4.480 -0.001 0.000 0.260 69 M C 2.162 178.452 176.300 -0.018 0.000 1.068 69 M CA 2.293 57.601 55.300 0.013 0.000 1.109 69 M CB -0.923 31.745 32.600 0.114 0.000 1.342 69 M HN 0.364 nan 8.290 nan 0.000 0.405 70 T N 0.127 114.739 114.554 0.096 0.000 2.720 70 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 70 T C 1.940 176.604 174.700 -0.061 0.000 1.037 70 T CA 1.597 63.732 62.100 0.058 0.000 1.144 70 T CB -0.274 68.715 68.868 0.202 0.000 0.864 70 T HN 0.415 nan 8.240 nan 0.000 0.444 71 R N 0.066 120.552 120.500 -0.024 0.000 2.081 71 R HA 0.015 4.355 4.340 -0.001 0.000 0.235 71 R C 2.398 178.675 176.300 -0.039 0.000 1.131 71 R CA 0.934 57.023 56.100 -0.018 0.000 0.960 71 R CB -0.518 29.772 30.300 -0.016 0.000 0.856 71 R HN 0.243 nan 8.270 nan 0.000 0.436 72 L N 0.451 121.626 121.223 -0.080 0.000 2.027 72 L HA -0.142 4.197 4.340 -0.001 0.000 0.206 72 L C 2.096 178.887 176.870 -0.133 0.000 1.074 72 L CA 1.476 56.264 54.840 -0.086 0.000 0.745 72 L CB -0.211 41.788 42.059 -0.100 0.000 0.898 72 L HN -0.089 nan 8.230 nan 0.000 0.433 73 V N -0.443 119.290 119.914 -0.300 0.000 2.358 73 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 73 V C 2.430 178.335 176.094 -0.314 0.000 1.047 73 V CA 1.834 63.867 62.300 -0.444 0.000 1.035 73 V CB -0.492 30.748 31.823 -0.971 0.000 0.658 73 V HN 0.404 nan 8.190 nan 0.000 0.452 74 L N -0.506 120.608 121.223 -0.182 0.000 2.201 74 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 74 L C 2.559 179.416 176.870 -0.022 0.000 1.105 74 L CA 1.594 56.406 54.840 -0.047 0.000 0.775 74 L CB -0.887 41.213 42.059 0.068 0.000 0.913 74 L HN 0.515 nan 8.230 nan 0.000 0.440 75 H N 0.469 119.487 119.070 -0.087 0.000 2.353 75 H HA -0.208 4.348 4.556 -0.001 0.000 0.300 75 H C 2.051 177.326 175.328 -0.089 0.000 1.090 75 H CA 1.943 57.952 56.048 -0.065 0.000 1.327 75 H CB 0.460 30.181 29.762 -0.067 0.000 1.383 75 H HN 0.242 nan 8.280 nan 0.000 0.508 76 E N 0.797 120.852 120.200 -0.242 0.000 2.107 76 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 76 E C 2.647 179.047 176.600 -0.332 0.000 0.982 76 E CA 0.535 56.766 56.400 -0.282 0.000 0.809 76 E CB -0.276 29.302 29.700 -0.202 0.000 0.756 76 E HN 0.496 nan 8.360 nan 0.000 0.459 77 L N 0.200 121.194 121.223 -0.383 0.000 2.275 77 L HA -0.113 4.227 4.340 -0.001 0.000 0.215 77 L C 2.172 178.892 176.870 -0.250 0.000 1.119 77 L CA 0.867 55.397 54.840 -0.515 0.000 0.790 77 L CB -0.275 41.302 42.059 -0.805 0.000 0.919 77 L HN 0.087 nan 8.230 nan 0.000 0.443 78 K N 0.302 120.629 120.400 -0.123 0.000 2.089 78 K HA -0.190 4.130 4.320 -0.001 0.000 0.210 78 K C 1.514 178.093 176.600 -0.034 0.000 1.048 78 K CA 1.604 57.878 56.287 -0.021 0.000 0.926 78 K CB -0.244 32.202 32.500 -0.090 0.000 0.714 78 K HN 0.359 nan 8.250 nan 0.000 0.448 79 N N 0.458 119.097 118.700 -0.103 0.000 2.521 79 N HA -0.034 4.706 4.740 -0.001 0.000 0.188 79 N C 0.762 176.304 175.510 0.053 0.000 1.146 79 N CA 0.769 53.795 53.050 -0.040 0.000 0.893 79 N CB 0.261 38.704 38.487 -0.074 0.000 0.975 79 N HN 0.201 nan 8.380 nan 0.000 0.451 80 L N 0.188 121.444 121.223 0.055 0.000 3.168 80 L HA 0.177 4.517 4.340 -0.001 0.000 0.277 80 L C 1.384 178.458 176.870 0.339 0.000 1.245 80 L CA 0.012 54.991 54.840 0.231 0.000 1.035 80 L CB 0.236 42.307 42.059 0.021 0.000 1.399 80 L HN 0.024 nan 8.230 nan 0.000 0.580 81 T N -4.321 110.361 114.554 0.212 0.000 3.118 81 T HA -0.089 4.261 4.350 -0.001 0.000 0.260 81 T C 1.380 176.130 174.700 0.083 0.000 1.139 81 T CA 0.657 62.888 62.100 0.220 0.000 1.085 81 T CB 0.008 68.994 68.868 0.197 0.000 0.934 81 T HN 0.346 nan 8.240 nan 0.000 0.518 82 Q N -0.305 119.445 119.800 -0.083 0.000 2.425 82 Q HA 0.238 4.578 4.340 -0.001 0.000 0.204 82 Q C -0.682 175.059 176.000 -0.431 0.000 0.933 82 Q CA 0.283 55.896 55.803 -0.317 0.000 0.939 82 Q CB 0.177 28.600 28.738 -0.525 0.000 1.044 82 Q HN 0.643 nan 8.270 nan 0.000 0.513 83 Y N -0.052 120.321 120.300 0.121 0.000 2.549 83 Y HA 0.294 4.844 4.550 -0.000 0.000 0.339 83 Y C 0.254 176.212 175.900 0.097 0.000 1.053 83 Y CA -1.692 56.480 58.100 0.121 0.000 1.105 83 Y CB 0.883 39.440 38.460 0.161 0.000 1.258 83 Y HN -0.104 nan 8.280 nan 0.000 0.478 84 N N 2.710 121.552 118.700 0.237 0.000 2.518 84 N HA 0.117 4.856 4.740 -0.001 0.000 0.266 84 N C -0.944 174.693 175.510 0.210 0.000 1.196 84 N CA 0.086 53.179 53.050 0.073 0.000 0.947 84 N CB 0.662 39.190 38.487 0.069 0.000 1.098 84 N HN 0.714 nan 8.380 nan 0.000 0.450 85 W N 0.895 122.241 121.300 0.077 0.000 3.083 85 W HA 0.594 5.254 4.660 -0.001 0.000 0.333 85 W C -1.818 174.733 176.519 0.052 0.000 1.217 85 W CA -0.934 56.445 57.345 0.057 0.000 1.170 85 W CB 0.804 30.276 29.460 0.020 0.000 1.437 85 W HN 0.160 nan 8.180 nan 0.000 0.557 86 L N 2.647 124.169 121.223 0.498 0.000 2.404 86 L HA 0.524 4.864 4.340 -0.001 0.000 0.272 86 L C -1.167 175.886 176.870 0.305 0.000 0.980 86 L CA -0.729 54.337 54.840 0.377 0.000 0.836 86 L CB 1.545 43.783 42.059 0.298 0.000 1.238 86 L HN 0.502 nan 8.230 nan 0.000 0.408 87 L N 4.152 125.559 121.223 0.307 0.000 2.326 87 L HA 0.454 4.793 4.340 -0.001 0.000 0.278 87 L C -0.737 176.225 176.870 0.154 0.000 1.092 87 L CA -0.191 54.748 54.840 0.165 0.000 0.810 87 L CB 1.250 43.453 42.059 0.241 0.000 1.153 87 L HN 0.614 nan 8.230 nan 0.000 0.439 88 D N 1.849 122.289 120.400 0.068 0.000 2.686 88 D HA 0.456 5.096 4.640 -0.001 0.000 0.249 88 D C 0.497 176.858 176.300 0.101 0.000 1.260 88 D CA 0.450 54.513 54.000 0.105 0.000 0.910 88 D CB 1.700 42.563 40.800 0.106 0.000 1.323 88 D HN 0.663 nan 8.370 nan 0.000 0.561 89 G N 2.902 111.791 108.800 0.149 0.000 2.194 89 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.236 89 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.236 89 G C -0.057 174.967 174.900 0.207 0.000 0.987 89 G CA 0.131 45.323 45.100 0.153 0.000 0.635 89 G HN 0.502 nan 8.290 nan 0.000 0.520 90 F N 2.739 122.721 119.950 0.054 0.000 2.569 90 F HA 0.678 5.205 4.527 -0.001 0.000 0.312 90 F C -2.380 173.477 175.800 0.095 0.000 1.109 90 F CA -2.231 55.799 58.000 0.050 0.000 0.919 90 F CB 2.475 41.480 39.000 0.007 0.000 1.211 90 F HN -0.045 nan 8.300 nan 0.000 0.446 91 P HA 0.248 nan 4.420 nan 0.000 0.279 91 P C -0.677 176.445 177.300 -0.296 0.000 1.239 91 P CA -0.199 62.450 63.100 -0.751 0.000 0.789 91 P CB 2.002 33.380 31.700 -0.537 0.000 0.933 92 R N 1.634 121.959 120.500 -0.291 0.000 2.307 92 R HA 0.141 4.480 4.340 -0.001 0.000 0.200 92 R C 0.447 176.647 176.300 -0.166 0.000 0.893 92 R CA 0.751 56.777 56.100 -0.124 0.000 1.042 92 R CB -0.002 30.274 30.300 -0.039 0.000 1.059 92 R HN 0.619 nan 8.270 nan 0.000 0.530 93 T N -3.106 111.315 114.554 -0.220 0.000 2.906 93 T HA 0.243 4.592 4.350 -0.001 0.000 0.295 93 T C 0.616 175.166 174.700 -0.249 0.000 1.075 93 T CA -0.807 61.175 62.100 -0.196 0.000 1.005 93 T CB 1.347 70.126 68.868 -0.149 0.000 1.136 93 T HN -0.013 nan 8.240 nan 0.000 0.498 94 L N 1.686 122.765 121.223 -0.238 0.000 2.042 94 L HA 0.172 4.512 4.340 -0.001 0.000 0.210 94 L C -0.980 175.701 176.870 -0.314 0.000 1.076 94 L CA 1.796 56.444 54.840 -0.319 0.000 0.749 94 L CB -1.442 40.464 42.059 -0.255 0.000 0.893 94 L HN 0.551 nan 8.230 nan 0.000 0.432 95 P HA -0.193 nan 4.420 nan 0.000 0.216 95 P C 1.487 178.691 177.300 -0.161 0.000 1.150 95 P CA 1.480 64.484 63.100 -0.159 0.000 0.837 95 P CB -0.041 31.599 31.700 -0.100 0.000 0.786 96 Q N -0.694 118.981 119.800 -0.208 0.000 2.084 96 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 96 Q C 2.266 178.086 176.000 -0.301 0.000 0.978 96 Q CA 1.713 57.353 55.803 -0.272 0.000 0.844 96 Q CB -0.747 27.637 28.738 -0.591 0.000 0.898 96 Q HN 0.175 nan 8.270 nan 0.000 0.426 97 A N 1.199 123.798 122.820 -0.368 0.000 1.902 97 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 97 A C 1.816 179.216 177.584 -0.308 0.000 1.181 97 A CA 1.516 53.351 52.037 -0.337 0.000 0.623 97 A CB -0.377 18.246 19.000 -0.627 0.000 0.818 97 A HN 0.339 nan 8.150 nan 0.000 0.443 98 E N -0.244 119.721 120.200 -0.391 0.000 2.072 98 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 98 E C 2.330 178.924 176.600 -0.010 0.000 0.985 98 E CA 0.932 57.215 56.400 -0.196 0.000 0.801 98 E CB -0.289 29.302 29.700 -0.183 0.000 0.750 98 E HN 0.611 nan 8.360 nan 0.000 0.452 99 A N 1.294 124.116 122.820 0.002 0.000 1.933 99 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 99 A C 2.176 179.860 177.584 0.166 0.000 1.175 99 A CA 0.986 53.073 52.037 0.083 0.000 0.628 99 A CB -0.498 18.561 19.000 0.098 0.000 0.814 99 A HN 0.226 nan 8.150 nan 0.000 0.444 100 L N 0.383 121.743 121.223 0.227 0.000 2.083 100 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 100 L C 1.835 178.896 176.870 0.317 0.000 1.083 100 L CA 2.740 57.788 54.840 0.347 0.000 0.752 100 L CB -0.672 41.652 42.059 0.441 0.000 0.899 100 L HN 0.492 nan 8.230 nan 0.000 0.433 101 D N -0.929 119.631 120.400 0.266 0.000 2.219 101 D HA -0.183 4.456 4.640 -0.001 0.000 0.205 101 D C 2.143 178.552 176.300 0.182 0.000 0.970 101 D CA 1.009 55.166 54.000 0.263 0.000 0.851 101 D CB 0.041 41.028 40.800 0.311 0.000 0.943 101 D HN 0.310 nan 8.370 nan 0.000 0.488 102 R N -0.768 119.818 120.500 0.144 0.000 2.276 102 R HA 0.195 4.535 4.340 -0.001 0.000 0.203 102 R C 1.570 177.908 176.300 0.063 0.000 1.017 102 R CA 0.844 56.999 56.100 0.091 0.000 1.010 102 R CB 0.259 30.602 30.300 0.072 0.000 0.900 102 R HN 0.167 nan 8.270 nan 0.000 0.469 103 A N -0.867 122.011 122.820 0.096 0.000 2.026 103 A HA 0.219 4.539 4.320 -0.001 0.000 0.201 103 A C -0.084 177.375 177.584 -0.209 0.000 1.318 103 A CA 0.350 52.380 52.037 -0.013 0.000 0.857 103 A CB 0.533 19.605 19.000 0.120 0.000 0.939 103 A HN 0.127 nan 8.150 nan 0.000 0.476 104 Y N -0.891 119.515 120.300 0.177 0.000 2.524 104 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 104 Y C -0.185 175.826 175.900 0.186 0.000 1.005 104 Y CA -0.954 57.269 58.100 0.205 0.000 1.025 104 Y CB 1.687 40.345 38.460 0.331 0.000 1.275 104 Y HN 0.204 nan 8.280 nan 0.000 0.460 105 Q N 3.049 123.016 119.800 0.278 0.000 2.307 105 Q HA 0.331 4.671 4.340 -0.001 0.000 0.261 105 Q C -1.342 174.757 176.000 0.165 0.000 1.051 105 Q CA 0.062 55.974 55.803 0.182 0.000 0.911 105 Q CB 0.187 28.989 28.738 0.106 0.000 1.227 105 Q HN 0.403 nan 8.270 nan 0.000 0.418 106 I N 4.715 125.384 120.570 0.166 0.000 2.315 106 I HA 0.093 4.262 4.170 -0.001 0.000 0.291 106 I C 0.338 176.471 176.117 0.026 0.000 1.006 106 I CA -0.141 61.216 61.300 0.094 0.000 1.265 106 I CB 1.404 39.501 38.000 0.162 0.000 1.387 106 I HN 0.802 nan 8.210 nan 0.000 0.475 107 D N 3.297 123.673 120.400 -0.040 0.000 2.162 107 D HA -0.035 4.605 4.640 -0.001 0.000 0.203 107 D C 0.860 177.150 176.300 -0.016 0.000 0.967 107 D CA 1.290 55.270 54.000 -0.034 0.000 0.840 107 D CB 0.644 41.402 40.800 -0.070 0.000 0.972 107 D HN 0.501 nan 8.370 nan 0.000 0.482 108 T N -0.214 114.322 114.554 -0.030 0.000 3.097 108 T HA 0.390 4.739 4.350 -0.001 0.000 0.332 108 T C -1.887 172.789 174.700 -0.040 0.000 1.269 108 T CA -0.619 61.489 62.100 0.012 0.000 1.076 108 T CB 1.561 70.511 68.868 0.136 0.000 1.209 108 T HN -0.288 nan 8.240 nan 0.000 0.474 109 V N 6.139 125.999 119.914 -0.090 0.000 2.407 109 V HA 0.525 4.644 4.120 -0.001 0.000 0.291 109 V C 0.030 176.125 176.094 0.001 0.000 1.018 109 V CA -0.780 61.445 62.300 -0.124 0.000 0.842 109 V CB 1.338 32.913 31.823 -0.413 0.000 0.996 109 V HN 0.826 nan 8.190 nan 0.000 0.426 110 I N 4.572 125.196 120.570 0.091 0.000 2.371 110 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 110 I C 0.122 176.340 176.117 0.168 0.000 1.028 110 I CA 0.155 61.560 61.300 0.174 0.000 1.345 110 I CB 1.001 39.130 38.000 0.215 0.000 1.407 110 I HN 0.630 nan 8.210 nan 0.000 0.501 111 N N 7.026 125.834 118.700 0.180 0.000 2.314 111 N HA 0.482 5.222 4.740 -0.001 0.000 0.294 111 N C -1.393 174.240 175.510 0.204 0.000 1.029 111 N CA -0.530 52.620 53.050 0.167 0.000 0.845 111 N CB 1.336 39.896 38.487 0.121 0.000 1.321 111 N HN 0.436 nan 8.380 nan 0.000 0.481 112 L N 2.503 123.838 121.223 0.187 0.000 2.275 112 L HA 0.428 4.768 4.340 -0.001 0.000 0.288 112 L C -0.189 176.766 176.870 0.142 0.000 1.046 112 L CA -0.773 54.175 54.840 0.181 0.000 0.805 112 L CB 0.973 43.120 42.059 0.147 0.000 1.193 112 L HN 0.619 nan 8.230 nan 0.000 0.426 113 N N 3.275 122.053 118.700 0.129 0.000 2.569 113 N HA 0.448 5.187 4.740 -0.001 0.000 0.254 113 N C -1.515 174.051 175.510 0.094 0.000 1.004 113 N CA -0.324 52.788 53.050 0.103 0.000 0.904 113 N CB 1.474 40.006 38.487 0.075 0.000 1.165 113 N HN 0.230 nan 8.380 nan 0.000 0.513 114 V N 4.498 124.466 119.914 0.089 0.000 2.540 114 V HA 0.567 4.687 4.120 -0.001 0.000 0.302 114 V C -1.992 174.150 176.094 0.080 0.000 1.035 114 V CA -1.747 60.598 62.300 0.075 0.000 0.873 114 V CB 1.820 33.677 31.823 0.057 0.000 0.992 114 V HN 0.627 nan 8.190 nan 0.000 0.428 115 P HA 0.054 nan 4.420 nan 0.000 0.265 115 P C 0.599 177.975 177.300 0.127 0.000 1.187 115 P CA 0.033 63.198 63.100 0.108 0.000 0.766 115 P CB 0.395 32.149 31.700 0.090 0.000 0.820 116 F N 2.843 122.812 119.950 0.031 0.000 2.087 116 F HA -0.288 4.239 4.527 -0.000 0.000 0.299 116 F C 2.157 177.969 175.800 0.021 0.000 1.100 116 F CA 2.026 60.043 58.000 0.029 0.000 1.226 116 F CB -0.219 38.800 39.000 0.031 0.000 0.983 116 F HN 0.312 nan 8.300 nan 0.000 0.479 117 E N 0.118 120.416 120.200 0.164 0.000 2.085 117 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 117 E C 2.217 178.791 176.600 -0.044 0.000 0.994 117 E CA 1.590 58.026 56.400 0.059 0.000 0.801 117 E CB -0.625 29.146 29.700 0.118 0.000 0.743 117 E HN 0.316 nan 8.360 nan 0.000 0.453 118 V N 0.379 120.282 119.914 -0.018 0.000 2.307 118 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 118 V C 2.361 178.406 176.094 -0.081 0.000 1.045 118 V CA 1.737 64.018 62.300 -0.031 0.000 1.024 118 V CB -0.395 31.431 31.823 0.006 0.000 0.651 118 V HN 0.286 nan 8.190 nan 0.000 0.449 119 I N -0.177 120.320 120.570 -0.122 0.000 2.226 119 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 119 I C 2.597 178.588 176.117 -0.210 0.000 1.100 119 I CA 1.837 63.045 61.300 -0.153 0.000 1.374 119 I CB -0.364 37.533 38.000 -0.171 0.000 1.057 119 I HN 0.281 nan 8.210 nan 0.000 0.413 120 K N 0.842 121.040 120.400 -0.336 0.000 2.032 120 K HA -0.259 4.060 4.320 -0.001 0.000 0.209 120 K C 2.126 178.626 176.600 -0.166 0.000 1.048 120 K CA 1.690 57.780 56.287 -0.329 0.000 0.927 120 K CB -0.050 32.167 32.500 -0.470 0.000 0.712 120 K HN 0.347 nan 8.250 nan 0.000 0.441 121 Q N -0.079 119.650 119.800 -0.117 0.000 2.084 121 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 121 Q C 2.215 178.171 176.000 -0.073 0.000 0.978 121 Q CA 1.592 57.356 55.803 -0.066 0.000 0.844 121 Q CB -0.027 28.683 28.738 -0.047 0.000 0.898 121 Q HN 0.284 nan 8.270 nan 0.000 0.426 122 R N 0.213 120.661 120.500 -0.086 0.000 2.075 122 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 122 R C 2.166 178.421 176.300 -0.075 0.000 1.126 122 R CA 0.976 57.028 56.100 -0.080 0.000 0.963 122 R CB -0.215 30.048 30.300 -0.062 0.000 0.858 122 R HN 0.245 nan 8.270 nan 0.000 0.435 123 L N 0.524 121.693 121.223 -0.091 0.000 2.376 123 L HA -0.045 4.295 4.340 -0.001 0.000 0.219 123 L C 1.719 178.535 176.870 -0.091 0.000 1.133 123 L CA 1.090 55.877 54.840 -0.087 0.000 0.816 123 L CB -0.277 41.719 42.059 -0.105 0.000 0.933 123 L HN 0.332 nan 8.230 nan 0.000 0.449 124 T N -4.745 109.757 114.554 -0.087 0.000 3.176 124 T HA 0.309 4.659 4.350 -0.001 0.000 0.263 124 T C 1.434 176.095 174.700 -0.064 0.000 1.021 124 T CA 0.344 62.385 62.100 -0.100 0.000 0.905 124 T CB 0.594 69.419 68.868 -0.071 0.000 1.057 124 T HN 0.162 nan 8.240 nan 0.000 0.558 125 A N 1.468 124.270 122.820 -0.030 0.000 2.119 125 A HA 0.220 4.539 4.320 -0.001 0.000 0.216 125 A C 1.447 179.105 177.584 0.123 0.000 1.152 125 A CA 0.082 52.147 52.037 0.046 0.000 0.708 125 A CB -0.285 18.691 19.000 -0.041 0.000 0.805 125 A HN 0.539 nan 8.150 nan 0.000 0.460 126 R N -0.952 119.548 120.500 -0.001 0.000 2.297 126 R HA 0.401 4.741 4.340 -0.001 0.000 0.308 126 R C -1.832 174.400 176.300 -0.113 0.000 1.029 126 R CA -0.372 55.751 56.100 0.038 0.000 0.929 126 R CB 0.452 30.751 30.300 -0.001 0.000 1.046 126 R HN 0.367 nan 8.270 nan 0.000 0.461 127 W N 4.491 125.848 121.300 0.094 0.000 3.032 127 W HA 0.479 5.139 4.660 0.000 0.000 0.335 127 W C -0.844 175.782 176.519 0.179 0.000 1.154 127 W CA -0.647 56.765 57.345 0.111 0.000 1.204 127 W CB 1.585 31.101 29.460 0.093 0.000 1.416 127 W HN 0.224 nan 8.180 nan 0.000 0.521 128 I N 2.136 122.934 120.570 0.381 0.000 2.608 128 I HA 0.161 4.331 4.170 -0.001 0.000 0.295 128 I C -0.354 175.967 176.117 0.339 0.000 1.049 128 I CA -1.020 60.454 61.300 0.291 0.000 1.063 128 I CB 1.718 39.799 38.000 0.135 0.000 1.248 128 I HN 0.483 nan 8.210 nan 0.000 0.424 129 H N 6.905 126.123 119.070 0.247 0.000 2.640 129 H HA 0.275 4.831 4.556 0.000 0.000 0.297 129 H C -2.036 173.366 175.328 0.123 0.000 1.073 129 H CA -1.668 54.496 56.048 0.194 0.000 1.305 129 H CB 1.992 31.893 29.762 0.231 0.000 1.404 129 H HN 0.237 nan 8.280 nan 0.000 0.459 130 P HA -0.123 nan 4.420 nan 0.000 0.215 130 P C 1.599 178.711 177.300 -0.314 0.000 1.157 130 P CA 1.807 64.771 63.100 -0.226 0.000 0.868 130 P CB -0.015 31.610 31.700 -0.126 0.000 0.788 131 G N -0.264 108.190 108.800 -0.576 0.000 2.440 131 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 131 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 131 G C 1.625 176.462 174.900 -0.106 0.000 1.154 131 G CA 1.508 46.443 45.100 -0.275 0.000 0.767 131 G HN 0.454 nan 8.290 nan 0.000 0.552 132 S N -1.450 114.223 115.700 -0.045 0.000 2.502 132 S HA 0.393 4.863 4.470 -0.001 0.000 0.215 132 S C 1.837 176.478 174.600 0.069 0.000 1.009 132 S CA 1.012 59.282 58.200 0.117 0.000 0.908 132 S CB 0.336 63.700 63.200 0.274 0.000 0.801 132 S HN 1.597 nan 8.310 nan 0.000 0.505 133 G N 1.613 110.436 108.800 0.039 0.000 2.159 133 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.256 133 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.256 133 G C 0.097 175.037 174.900 0.066 0.000 0.977 133 G CA -0.055 45.068 45.100 0.038 0.000 0.652 133 G HN 0.572 nan 8.290 nan 0.000 0.531 134 R N -0.266 120.307 120.500 0.123 0.000 2.570 134 R HA 0.382 4.722 4.340 -0.001 0.000 0.277 134 R C 0.362 176.667 176.300 0.008 0.000 1.039 134 R CA 0.005 56.122 56.100 0.028 0.000 1.065 134 R CB 0.847 31.148 30.300 0.001 0.000 0.964 134 R HN 0.098 nan 8.270 nan 0.000 0.428 135 V N 4.739 124.587 119.914 -0.110 0.000 2.472 135 V HA 0.278 4.398 4.120 -0.001 0.000 0.290 135 V C -0.830 175.142 176.094 -0.203 0.000 1.037 135 V CA -0.432 61.846 62.300 -0.038 0.000 0.908 135 V CB 1.053 32.874 31.823 -0.003 0.000 0.985 135 V HN 0.573 nan 8.190 nan 0.000 0.454 136 Y N 3.000 123.388 120.300 0.147 0.000 2.391 136 Y HA 0.454 5.003 4.550 -0.001 0.000 0.341 136 Y C 0.249 176.251 175.900 0.170 0.000 0.965 136 Y CA -0.678 57.504 58.100 0.136 0.000 1.067 136 Y CB 1.775 40.304 38.460 0.115 0.000 1.199 136 Y HN 0.555 nan 8.280 nan 0.000 0.450 137 N N 3.511 122.373 118.700 0.270 0.000 2.443 137 N HA 0.169 4.909 4.740 -0.001 0.000 0.269 137 N C 0.363 175.928 175.510 0.093 0.000 0.985 137 N CA -0.236 52.917 53.050 0.173 0.000 0.921 137 N CB 1.185 39.761 38.487 0.149 0.000 1.195 137 N HN 0.690 nan 8.380 nan 0.000 0.492 138 I N 3.212 123.834 120.570 0.086 0.000 2.315 138 I HA -0.241 3.929 4.170 -0.001 0.000 0.251 138 I C 2.028 178.085 176.117 -0.100 0.000 1.125 138 I CA 1.443 62.753 61.300 0.016 0.000 1.392 138 I CB -0.088 37.955 38.000 0.072 0.000 1.065 138 I HN 0.645 nan 8.210 nan 0.000 0.424 139 E N -1.280 118.747 120.200 -0.288 0.000 2.216 139 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 139 E C 1.703 177.981 176.600 -0.535 0.000 0.988 139 E CA 1.047 57.135 56.400 -0.521 0.000 0.834 139 E CB -0.005 29.120 29.700 -0.958 0.000 0.772 139 E HN 0.417 nan 8.360 nan 0.000 0.479 140 F N 0.470 120.452 119.950 0.053 0.000 2.549 140 F HA 0.116 4.643 4.527 -0.001 0.000 0.275 140 F C 0.828 176.656 175.800 0.047 0.000 0.990 140 F CA -0.106 57.918 58.000 0.040 0.000 1.274 140 F CB 0.139 39.156 39.000 0.028 0.000 1.064 140 F HN -0.100 nan 8.300 nan 0.000 0.715 141 N N 0.584 119.417 118.700 0.222 0.000 2.750 141 N HA 0.214 4.953 4.740 -0.001 0.000 0.253 141 N C -3.371 172.269 175.510 0.215 0.000 1.408 141 N CA -1.629 51.527 53.050 0.177 0.000 0.780 141 N CB 0.468 39.034 38.487 0.133 0.000 1.191 141 N HN -0.007 nan 8.380 nan 0.000 0.511 142 P HA 0.155 nan 4.420 nan 0.000 0.267 142 P C -2.262 175.090 177.300 0.087 0.000 1.200 142 P CA -0.457 62.695 63.100 0.087 0.000 0.772 142 P CB 0.287 31.993 31.700 0.010 0.000 0.855 143 P HA 0.038 nan 4.420 nan 0.000 0.271 143 P C 0.861 178.070 177.300 -0.152 0.000 1.233 143 P CA -0.183 62.750 63.100 -0.279 0.000 0.789 143 P CB 1.054 32.333 31.700 -0.701 0.000 0.951 144 K N -0.120 120.206 120.400 -0.123 0.000 2.097 144 K HA -0.020 4.300 4.320 -0.001 0.000 0.205 144 K C 0.049 176.579 176.600 -0.117 0.000 1.050 144 K CA 1.175 57.410 56.287 -0.085 0.000 0.938 144 K CB -0.062 32.401 32.500 -0.062 0.000 0.718 144 K HN 0.458 nan 8.250 nan 0.000 0.442 145 T N 1.120 115.575 114.554 -0.166 0.000 2.848 145 T HA 0.247 4.597 4.350 -0.001 0.000 0.285 145 T C -0.763 173.789 174.700 -0.246 0.000 0.995 145 T CA -0.755 61.245 62.100 -0.167 0.000 0.970 145 T CB 1.588 70.371 68.868 -0.140 0.000 0.976 145 T HN 0.014 nan 8.240 nan 0.000 0.441 146 M N 2.612 122.065 119.600 -0.246 0.000 2.250 146 M HA 0.392 4.871 4.480 -0.001 0.000 0.337 146 M C 1.365 177.401 176.300 -0.439 0.000 1.161 146 M CA 0.903 55.987 55.300 -0.359 0.000 1.088 146 M CB -0.702 31.729 32.600 -0.281 0.000 1.639 146 M HN 1.032 nan 8.290 nan 0.000 0.447 147 G N 4.008 112.383 108.800 -0.708 0.000 2.175 147 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.265 147 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.265 147 G C -0.032 174.639 174.900 -0.381 0.000 0.979 147 G CA 0.337 45.024 45.100 -0.688 0.000 0.663 147 G HN 0.637 nan 8.290 nan 0.000 0.533 148 I N 0.667 121.021 120.570 -0.360 0.000 2.465 148 I HA 0.341 4.511 4.170 -0.001 0.000 0.291 148 I C -0.151 175.766 176.117 -0.332 0.000 1.014 148 I CA -1.634 59.516 61.300 -0.251 0.000 1.093 148 I CB 1.627 39.514 38.000 -0.189 0.000 1.267 148 I HN 0.119 nan 8.210 nan 0.000 0.431 149 D N 4.041 124.296 120.400 -0.242 0.000 2.417 149 D HA 0.016 4.655 4.640 -0.001 0.000 0.250 149 D C 0.878 177.068 176.300 -0.183 0.000 1.166 149 D CA 0.305 54.153 54.000 -0.254 0.000 0.881 149 D CB 1.015 41.575 40.800 -0.401 0.000 1.164 149 D HN 0.325 nan 8.370 nan 0.000 0.467 150 D N 2.928 123.272 120.400 -0.092 0.000 2.149 150 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 150 D C 1.764 178.045 176.300 -0.032 0.000 0.990 150 D CA 1.031 55.010 54.000 -0.034 0.000 0.839 150 D CB 0.084 40.923 40.800 0.066 0.000 0.948 150 D HN 0.479 nan 8.370 nan 0.000 0.460 151 L N -0.080 121.122 121.223 -0.035 0.000 2.202 151 L HA -0.002 4.337 4.340 -0.001 0.000 0.205 151 L C 2.227 179.062 176.870 -0.058 0.000 1.083 151 L CA 1.402 56.219 54.840 -0.038 0.000 0.790 151 L CB -0.206 41.837 42.059 -0.025 0.000 0.942 151 L HN 0.134 nan 8.230 nan 0.000 0.452 152 T N -5.048 109.441 114.554 -0.108 0.000 2.985 152 T HA 0.246 4.596 4.350 -0.001 0.000 0.254 152 T C 1.433 176.100 174.700 -0.056 0.000 1.021 152 T CA 0.502 62.559 62.100 -0.072 0.000 0.957 152 T CB 0.887 69.709 68.868 -0.078 0.000 1.047 152 T HN 0.363 nan 8.240 nan 0.000 0.511 153 G N 1.351 110.103 108.800 -0.080 0.000 2.162 153 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 153 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 153 G C -0.212 174.662 174.900 -0.043 0.000 0.976 153 G CA 0.309 45.372 45.100 -0.061 0.000 0.655 153 G HN 0.675 nan 8.290 nan 0.000 0.533 154 E N 1.328 121.510 120.200 -0.029 0.000 2.318 154 E HA 0.435 4.785 4.350 -0.001 0.000 0.265 154 E C -2.118 174.521 176.600 0.065 0.000 1.069 154 E CA -1.854 54.582 56.400 0.061 0.000 0.893 154 E CB 1.273 31.098 29.700 0.209 0.000 1.076 154 E HN 0.200 nan 8.360 nan 0.000 0.414 155 P HA 0.050 nan 4.420 nan 0.000 0.275 155 P C -0.615 176.773 177.300 0.146 0.000 1.228 155 P CA 0.162 63.298 63.100 0.060 0.000 0.786 155 P CB 0.694 32.427 31.700 0.056 0.000 0.927 156 L N 1.960 123.257 121.223 0.123 0.000 2.431 156 L HA 0.599 4.938 4.340 -0.001 0.000 0.260 156 L C 0.698 177.802 176.870 0.391 0.000 1.098 156 L CA -0.921 54.078 54.840 0.265 0.000 0.800 156 L CB 1.177 43.355 42.059 0.197 0.000 1.210 156 L HN 0.161 nan 8.230 nan 0.000 0.465 157 V N 0.353 120.506 119.914 0.398 0.000 3.040 157 V HA 0.381 4.501 4.120 -0.001 0.000 0.312 157 V C -0.911 175.217 176.094 0.057 0.000 1.115 157 V CA -0.447 62.009 62.300 0.259 0.000 0.998 157 V CB 2.486 34.382 31.823 0.122 0.000 1.042 157 V HN 0.770 nan 8.190 nan 0.000 0.433 158 Q N 3.039 122.678 119.800 -0.268 0.000 2.266 158 Q HA 0.552 4.891 4.340 -0.001 0.000 0.261 158 Q C -0.696 175.175 176.000 -0.215 0.000 0.985 158 Q CA -0.735 54.804 55.803 -0.440 0.000 0.873 158 Q CB 2.231 30.527 28.738 -0.735 0.000 1.306 158 Q HN 0.600 nan 8.270 nan 0.000 0.447 159 R N 0.993 121.394 120.500 -0.166 0.000 2.694 159 R HA -0.059 4.280 4.340 -0.001 0.000 0.268 159 R C 1.055 177.289 176.300 -0.109 0.000 1.061 159 R CA -0.138 55.902 56.100 -0.101 0.000 1.133 159 R CB 0.396 30.651 30.300 -0.075 0.000 1.020 159 R HN 0.718 nan 8.270 nan 0.000 0.475 160 E N 1.543 121.699 120.200 -0.074 0.000 2.097 160 E HA -0.253 4.097 4.350 -0.001 0.000 0.196 160 E C 0.628 177.188 176.600 -0.067 0.000 1.000 160 E CA 1.992 58.354 56.400 -0.064 0.000 0.804 160 E CB 0.025 29.702 29.700 -0.038 0.000 0.740 160 E HN 0.524 nan 8.360 nan 0.000 0.454 161 D N 0.254 120.618 120.400 -0.061 0.000 2.219 161 D HA -0.113 4.526 4.640 -0.001 0.000 0.205 161 D C 0.712 176.965 176.300 -0.079 0.000 0.970 161 D CA 1.035 55.002 54.000 -0.055 0.000 0.851 161 D CB -0.208 40.567 40.800 -0.042 0.000 0.943 161 D HN 0.323 nan 8.370 nan 0.000 0.488 162 D N 0.216 120.545 120.400 -0.118 0.000 2.340 162 D HA 0.021 4.661 4.640 -0.001 0.000 0.220 162 D C 0.507 176.691 176.300 -0.194 0.000 1.039 162 D CA 0.000 53.905 54.000 -0.159 0.000 0.866 162 D CB 0.180 40.859 40.800 -0.203 0.000 0.913 162 D HN 0.017 nan 8.370 nan 0.000 0.523 163 R N 0.890 121.294 120.500 -0.160 0.000 2.491 163 R HA 0.148 4.488 4.340 -0.001 0.000 0.283 163 R C -1.425 174.823 176.300 -0.087 0.000 1.072 163 R CA -1.153 54.860 56.100 -0.145 0.000 1.048 163 R CB 0.645 30.883 30.300 -0.103 0.000 0.983 163 R HN -0.126 nan 8.270 nan 0.000 0.450 164 P HA -0.216 nan 4.420 nan 0.000 0.217 164 P C 0.148 177.451 177.300 0.004 0.000 1.151 164 P CA 1.354 64.442 63.100 -0.019 0.000 0.849 164 P CB 0.336 32.043 31.700 0.011 0.000 0.787 165 E N -1.252 118.950 120.200 0.004 0.000 2.047 165 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 165 E C 2.009 178.618 176.600 0.016 0.000 0.987 165 E CA 1.641 58.051 56.400 0.018 0.000 0.799 165 E CB -1.588 28.119 29.700 0.011 0.000 0.752 165 E HN 0.239 nan 8.360 nan 0.000 0.449 166 T N 0.334 114.886 114.554 -0.004 0.000 2.777 166 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 166 T C 2.043 176.744 174.700 0.002 0.000 1.040 166 T CA 1.067 63.164 62.100 -0.004 0.000 1.141 166 T CB -0.327 68.527 68.868 -0.023 0.000 0.868 166 T HN -0.045 nan 8.240 nan 0.000 0.444 167 V N 1.105 121.010 119.914 -0.015 0.000 2.358 167 V HA -0.117 4.002 4.120 -0.001 0.000 0.246 167 V C 2.649 178.750 176.094 0.011 0.000 1.047 167 V CA 1.193 63.477 62.300 -0.026 0.000 1.035 167 V CB -0.520 31.263 31.823 -0.067 0.000 0.658 167 V HN 0.302 nan 8.190 nan 0.000 0.452 168 V N -0.427 119.520 119.914 0.055 0.000 2.358 168 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 168 V C 2.442 178.625 176.094 0.148 0.000 1.047 168 V CA 1.842 64.239 62.300 0.161 0.000 1.035 168 V CB -0.607 31.335 31.823 0.198 0.000 0.658 168 V HN 0.525 nan 8.190 nan 0.000 0.452 169 K N -0.264 120.191 120.400 0.092 0.000 2.063 169 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 169 K C 2.401 179.054 176.600 0.088 0.000 1.048 169 K CA 1.682 58.017 56.287 0.079 0.000 0.928 169 K CB -0.274 32.257 32.500 0.052 0.000 0.713 169 K HN 0.288 nan 8.250 nan 0.000 0.442 170 R N 1.072 121.617 120.500 0.076 0.000 2.081 170 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 170 R C 2.302 178.680 176.300 0.131 0.000 1.131 170 R CA 1.189 57.339 56.100 0.082 0.000 0.960 170 R CB -0.181 30.145 30.300 0.043 0.000 0.856 170 R HN 0.156 nan 8.270 nan 0.000 0.436 171 L N 0.259 121.566 121.223 0.141 0.000 2.093 171 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 171 L C 2.267 179.307 176.870 0.282 0.000 1.085 171 L CA 1.048 56.018 54.840 0.216 0.000 0.755 171 L CB -0.225 41.965 42.059 0.218 0.000 0.904 171 L HN 0.037 nan 8.230 nan 0.000 0.435 172 K N 0.250 120.786 120.400 0.227 0.000 2.103 172 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 172 K C 2.110 178.779 176.600 0.115 0.000 1.052 172 K CA 1.278 57.657 56.287 0.153 0.000 0.945 172 K CB -0.557 32.004 32.500 0.103 0.000 0.722 172 K HN 0.220 nan 8.250 nan 0.000 0.443 173 A N -0.307 122.582 122.820 0.115 0.000 1.898 173 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 173 A C 2.178 179.809 177.584 0.077 0.000 1.181 173 A CA 1.443 53.529 52.037 0.082 0.000 0.620 173 A CB -0.895 18.154 19.000 0.081 0.000 0.819 173 A HN 0.401 nan 8.150 nan 0.000 0.442 174 Y N 0.719 121.047 120.300 0.047 0.000 2.128 174 Y HA -0.252 4.297 4.550 -0.000 0.000 0.284 174 Y C 2.269 178.197 175.900 0.046 0.000 1.154 174 Y CA 2.360 60.487 58.100 0.045 0.000 1.149 174 Y CB -0.374 38.118 38.460 0.054 0.000 0.976 174 Y HN 0.473 nan 8.280 nan 0.000 0.505 175 E N -0.168 120.079 120.200 0.079 0.000 2.070 175 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 175 E C 2.331 178.879 176.600 -0.086 0.000 1.004 175 E CA 1.229 57.637 56.400 0.015 0.000 0.805 175 E CB -0.381 29.388 29.700 0.115 0.000 0.744 175 E HN 0.612 nan 8.360 nan 0.000 0.451 176 A N 1.363 124.152 122.820 -0.052 0.000 1.930 176 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 176 A C 2.106 179.627 177.584 -0.104 0.000 1.175 176 A CA 1.671 53.673 52.037 -0.059 0.000 0.627 176 A CB -0.506 18.478 19.000 -0.027 0.000 0.815 176 A HN 0.389 nan 8.150 nan 0.000 0.443 177 Q N -0.510 119.199 119.800 -0.151 0.000 2.187 177 Q HA -0.098 4.242 4.340 -0.001 0.000 0.199 177 Q C 1.637 177.500 176.000 -0.228 0.000 0.957 177 Q CA 1.809 57.512 55.803 -0.167 0.000 0.857 177 Q CB -0.704 27.947 28.738 -0.145 0.000 0.929 177 Q HN 0.594 nan 8.270 nan 0.000 0.453 178 T N -3.020 111.319 114.554 -0.358 0.000 3.044 178 T HA 0.100 4.449 4.350 -0.001 0.000 0.250 178 T C 1.440 176.035 174.700 -0.175 0.000 1.081 178 T CA 0.449 62.352 62.100 -0.329 0.000 1.040 178 T CB 0.377 68.876 68.868 -0.614 0.000 0.962 178 T HN 0.138 nan 8.240 nan 0.000 0.506 179 E N 2.673 122.793 120.200 -0.134 0.000 2.058 179 E HA -0.004 4.346 4.350 -0.001 0.000 0.194 179 E C -0.702 175.872 176.600 -0.043 0.000 0.997 179 E CA 1.278 57.644 56.400 -0.056 0.000 0.801 179 E CB -1.230 28.445 29.700 -0.040 0.000 0.746 179 E HN 0.423 nan 8.360 nan 0.000 0.450 180 P HA -0.165 nan 4.420 nan 0.000 0.216 180 P C 1.292 178.553 177.300 -0.065 0.000 1.150 180 P CA 1.195 64.258 63.100 -0.061 0.000 0.843 180 P CB 0.066 31.714 31.700 -0.086 0.000 0.787 181 V N -0.710 119.146 119.914 -0.097 0.000 2.358 181 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 181 V C 2.404 178.510 176.094 0.020 0.000 1.047 181 V CA 1.547 63.779 62.300 -0.113 0.000 1.035 181 V CB -1.268 30.496 31.823 -0.099 0.000 0.658 181 V HN 0.071 nan 8.190 nan 0.000 0.452 182 L N -0.138 121.130 121.223 0.076 0.000 2.083 182 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 182 L C 2.590 179.523 176.870 0.105 0.000 1.083 182 L CA 1.858 56.781 54.840 0.138 0.000 0.752 182 L CB -0.573 41.543 42.059 0.095 0.000 0.899 182 L HN 0.418 nan 8.230 nan 0.000 0.433 183 E N -0.392 119.842 120.200 0.057 0.000 2.107 183 E HA -0.252 4.097 4.350 -0.001 0.000 0.191 183 E C 2.172 178.795 176.600 0.039 0.000 0.982 183 E CA 0.963 57.386 56.400 0.039 0.000 0.809 183 E CB -0.069 29.643 29.700 0.021 0.000 0.756 183 E HN 0.448 nan 8.360 nan 0.000 0.459 184 Y N -0.007 120.224 120.300 -0.116 0.000 2.097 184 Y HA -0.300 4.250 4.550 -0.001 0.000 0.282 184 Y C 1.747 177.558 175.900 -0.149 0.000 1.152 184 Y CA 1.974 59.961 58.100 -0.188 0.000 1.136 184 Y CB -0.378 37.874 38.460 -0.346 0.000 0.975 184 Y HN 0.103 nan 8.280 nan 0.000 0.498 185 Y N 0.138 120.497 120.300 0.098 0.000 2.373 185 Y HA -0.083 4.467 4.550 -0.001 0.000 0.293 185 Y C 2.731 178.601 175.900 -0.050 0.000 1.129 185 Y CA 1.359 59.457 58.100 -0.002 0.000 1.226 185 Y CB -0.695 37.818 38.460 0.088 0.000 1.000 185 Y HN 0.114 nan 8.280 nan 0.000 0.549 186 R N 0.835 121.402 120.500 0.111 0.000 2.081 186 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 186 R C 1.982 178.277 176.300 -0.008 0.000 1.131 186 R CA 1.607 57.730 56.100 0.038 0.000 0.960 186 R CB -0.068 30.247 30.300 0.024 0.000 0.856 186 R HN 0.218 nan 8.270 nan 0.000 0.436 187 K N 0.295 120.667 120.400 -0.046 0.000 2.147 187 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 187 K C 1.870 178.412 176.600 -0.098 0.000 1.049 187 K CA 1.336 57.576 56.287 -0.079 0.000 0.936 187 K CB 0.030 32.466 32.500 -0.107 0.000 0.722 187 K HN 0.183 nan 8.250 nan 0.000 0.446 188 K N -0.203 120.123 120.400 -0.124 0.000 2.504 188 K HA -0.025 4.295 4.320 -0.001 0.000 0.195 188 K C 0.848 177.435 176.600 -0.023 0.000 1.036 188 K CA 0.673 56.908 56.287 -0.087 0.000 0.984 188 K CB 0.187 32.644 32.500 -0.073 0.000 0.788 188 K HN 0.373 nan 8.250 nan 0.000 0.488 189 G N 1.601 110.393 108.800 -0.012 0.000 2.198 189 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 189 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 189 G C 0.600 175.504 174.900 0.006 0.000 1.025 189 G CA 0.526 45.622 45.100 -0.007 0.000 0.769 189 G HN 0.279 nan 8.290 nan 0.000 0.507 190 V N -3.249 116.681 119.914 0.026 0.000 3.528 190 V HA 0.629 4.749 4.120 -0.001 0.000 0.294 190 V C 1.021 177.099 176.094 -0.026 0.000 1.404 190 V CA 0.246 62.550 62.300 0.006 0.000 1.065 190 V CB 0.469 32.291 31.823 -0.001 0.000 0.904 190 V HN 0.445 nan 8.190 nan 0.000 0.435 191 L N 2.396 123.615 121.223 -0.006 0.000 2.361 191 L HA 0.602 4.942 4.340 -0.001 0.000 0.278 191 L C -0.114 176.692 176.870 -0.107 0.000 1.113 191 L CA 0.316 55.141 54.840 -0.026 0.000 0.849 191 L CB 0.798 42.884 42.059 0.045 0.000 1.155 191 L HN 0.372 nan 8.230 nan 0.000 0.452 192 E N 2.785 122.888 120.200 -0.161 0.000 2.145 192 E HA 0.406 4.755 4.350 -0.001 0.000 0.262 192 E C -1.214 175.152 176.600 -0.389 0.000 0.883 192 E CA -0.302 55.873 56.400 -0.375 0.000 0.748 192 E CB 1.072 30.460 29.700 -0.519 0.000 1.140 192 E HN 0.629 nan 8.360 nan 0.000 0.417 193 T N 4.464 118.728 114.554 -0.484 0.000 2.794 193 T HA 0.498 4.848 4.350 -0.001 0.000 0.280 193 T C -0.771 173.571 174.700 -0.597 0.000 0.987 193 T CA -0.305 61.599 62.100 -0.326 0.000 0.993 193 T CB 0.162 68.928 68.868 -0.170 0.000 0.939 193 T HN 0.246 nan 8.240 nan 0.000 0.449 194 F N 1.597 121.514 119.950 -0.055 0.000 2.467 194 F HA 0.516 5.043 4.527 -0.001 0.000 0.336 194 F C 0.686 176.484 175.800 -0.005 0.000 1.123 194 F CA -0.742 57.233 58.000 -0.042 0.000 0.964 194 F CB 1.782 40.785 39.000 0.005 0.000 1.136 194 F HN 0.417 nan 8.300 nan 0.000 0.447 195 S N 1.335 117.092 115.700 0.094 0.000 2.578 195 S HA 0.956 5.426 4.470 -0.001 0.000 0.301 195 S C -0.015 174.646 174.600 0.101 0.000 1.091 195 S CA -0.766 57.480 58.200 0.078 0.000 1.032 195 S CB 1.930 65.141 63.200 0.019 0.000 1.064 195 S HN 1.048 nan 8.310 nan 0.000 0.508 196 G N 0.103 108.963 108.800 0.100 0.000 2.328 196 G HA2 0.405 4.364 3.960 -0.001 0.000 0.295 196 G HA3 0.405 4.364 3.960 -0.001 0.000 0.295 196 G C -0.143 174.811 174.900 0.090 0.000 1.413 196 G CA -0.073 45.090 45.100 0.105 0.000 0.817 196 G HN 0.696 nan 8.290 nan 0.000 0.546 197 T N -2.711 111.892 114.554 0.083 0.000 3.003 197 T HA 0.450 4.800 4.350 -0.001 0.000 0.261 197 T C 0.327 175.068 174.700 0.068 0.000 1.003 197 T CA 0.336 62.477 62.100 0.067 0.000 0.917 197 T CB 0.634 69.535 68.868 0.055 0.000 1.084 197 T HN 0.433 nan 8.240 nan 0.000 0.522 198 E N 0.689 120.939 120.200 0.084 0.000 2.272 198 E HA 0.409 4.758 4.350 -0.001 0.000 0.269 198 E C 0.068 176.729 176.600 0.102 0.000 0.877 198 E CA -0.550 55.900 56.400 0.084 0.000 0.755 198 E CB 2.019 31.768 29.700 0.082 0.000 1.192 198 E HN -0.081 nan 8.360 nan 0.000 0.422 199 T N 1.450 116.061 114.554 0.095 0.000 2.720 199 T HA -0.151 4.199 4.350 -0.001 0.000 0.268 199 T C 1.216 176.001 174.700 0.141 0.000 1.037 199 T CA 1.279 63.444 62.100 0.108 0.000 1.144 199 T CB -0.141 68.769 68.868 0.069 0.000 0.864 199 T HN 0.325 nan 8.240 nan 0.000 0.444 200 N N 0.670 119.438 118.700 0.112 0.000 2.550 200 N HA 0.010 4.750 4.740 -0.001 0.000 0.186 200 N C 1.608 177.192 175.510 0.124 0.000 1.110 200 N CA 0.533 53.658 53.050 0.125 0.000 0.912 200 N CB 0.024 38.559 38.487 0.080 0.000 0.968 200 N HN 0.291 nan 8.380 nan 0.000 0.448 201 K N 0.036 120.510 120.400 0.123 0.000 2.284 201 K HA 0.241 4.561 4.320 -0.001 0.000 0.198 201 K C 1.761 178.469 176.600 0.181 0.000 1.048 201 K CA 0.181 56.542 56.287 0.124 0.000 0.987 201 K CB 0.361 32.943 32.500 0.137 0.000 0.800 201 K HN 0.235 nan 8.250 nan 0.000 0.486 202 I N 0.020 120.717 120.570 0.211 0.000 2.400 202 I HA -0.156 4.014 4.170 -0.001 0.000 0.248 202 I C 2.369 178.596 176.117 0.183 0.000 1.109 202 I CA 0.605 62.066 61.300 0.268 0.000 1.425 202 I CB -0.190 37.941 38.000 0.219 0.000 1.094 202 I HN 0.270 nan 8.210 nan 0.000 0.425 203 W N 3.612 124.909 121.300 -0.005 0.000 2.338 203 W HA -0.164 4.496 4.660 -0.001 0.000 0.304 203 W C -0.987 175.494 176.519 -0.063 0.000 1.212 203 W CA 1.572 58.884 57.345 -0.055 0.000 1.264 203 W CB -1.475 27.945 29.460 -0.066 0.000 1.142 203 W HN 0.053 nan 8.180 nan 0.000 0.512 204 P HA -0.211 nan 4.420 nan 0.000 0.216 204 P C 1.422 178.467 177.300 -0.425 0.000 1.150 204 P CA 2.235 65.050 63.100 -0.475 0.000 0.843 204 P CB -0.435 31.054 31.700 -0.352 0.000 0.787 205 H N -1.349 117.646 119.070 -0.124 0.000 2.357 205 H HA -0.021 4.535 4.556 -0.001 0.000 0.301 205 H C 1.991 177.205 175.328 -0.189 0.000 1.082 205 H CA 1.101 57.139 56.048 -0.016 0.000 1.342 205 H CB -0.968 28.920 29.762 0.209 0.000 1.389 205 H HN -0.014 nan 8.280 nan 0.000 0.511 206 V N 1.065 120.694 119.914 -0.474 0.000 2.343 206 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 206 V C 2.319 178.173 176.094 -0.399 0.000 1.051 206 V CA 1.745 63.647 62.300 -0.663 0.000 1.036 206 V CB -0.843 30.666 31.823 -0.525 0.000 0.654 206 V HN 0.307 nan 8.190 nan 0.000 0.451 207 Y N 1.627 121.408 120.300 -0.864 0.000 2.128 207 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 207 Y C 2.417 178.163 175.900 -0.256 0.000 1.154 207 Y CA 1.542 59.195 58.100 -0.745 0.000 1.149 207 Y CB -0.800 36.974 38.460 -1.145 0.000 0.976 207 Y HN 0.148 nan 8.280 nan 0.000 0.505 208 A N -0.244 122.412 122.820 -0.274 0.000 1.902 208 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 208 A C 2.226 179.747 177.584 -0.105 0.000 1.181 208 A CA 1.630 53.546 52.037 -0.202 0.000 0.623 208 A CB -1.566 17.413 19.000 -0.035 0.000 0.818 208 A HN 0.616 nan 8.150 nan 0.000 0.443 209 F N 0.585 120.460 119.950 -0.125 0.000 2.102 209 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 209 F C 1.820 177.514 175.800 -0.176 0.000 1.105 209 F CA 1.660 59.625 58.000 -0.058 0.000 1.239 209 F CB -0.329 38.752 39.000 0.134 0.000 0.991 209 F HN 0.122 nan 8.300 nan 0.000 0.474 210 L N -0.098 120.816 121.223 -0.514 0.000 2.291 210 L HA -0.166 4.174 4.340 -0.001 0.000 0.214 210 L C 2.376 178.830 176.870 -0.694 0.000 1.120 210 L CA 0.837 55.173 54.840 -0.840 0.000 0.799 210 L CB -0.735 40.627 42.059 -1.162 0.000 0.925 210 L HN 0.263 nan 8.230 nan 0.000 0.446 211 Q N -0.324 119.250 119.800 -0.377 0.000 2.181 211 Q HA -0.197 4.142 4.340 -0.001 0.000 0.205 211 Q C 2.058 177.946 176.000 -0.186 0.000 0.980 211 Q CA 2.029 57.747 55.803 -0.141 0.000 0.862 211 Q CB -0.167 28.441 28.738 -0.217 0.000 0.905 211 Q HN 0.599 nan 8.270 nan 0.000 0.429 212 T N -2.266 112.123 114.554 -0.275 0.000 3.160 212 T HA 0.056 4.405 4.350 -0.001 0.000 0.257 212 T C 1.300 175.838 174.700 -0.270 0.000 1.147 212 T CA 0.343 62.303 62.100 -0.233 0.000 1.064 212 T CB 0.253 68.993 68.868 -0.213 0.000 0.949 212 T HN 0.005 nan 8.240 nan 0.000 0.526 213 K N 0.442 120.639 120.400 -0.339 0.000 2.462 213 K HA 0.442 4.762 4.320 -0.001 0.000 0.201 213 K C 0.690 177.172 176.600 -0.197 0.000 1.268 213 K CA 0.271 56.373 56.287 -0.309 0.000 0.933 213 K CB 0.822 33.053 32.500 -0.449 0.000 1.162 213 K HN 0.594 nan 8.250 nan 0.000 0.527 214 L N -0.801 120.329 121.223 -0.155 0.000 2.600 214 L HA 0.664 5.004 4.340 -0.001 0.000 0.257 214 L C -2.925 174.025 176.870 0.132 0.000 1.048 214 L CA -1.964 52.864 54.840 -0.020 0.000 0.869 214 L CB 2.127 44.171 42.059 -0.025 0.000 1.482 214 L HN -0.252 nan 8.230 nan 0.000 0.408 215 P HA 0.181 nan 4.420 nan 0.000 0.271 215 P C -1.371 176.065 177.300 0.226 0.000 1.218 215 P CA -0.066 63.126 63.100 0.153 0.000 0.780 215 P CB 1.011 32.765 31.700 0.091 0.000 0.901 216 Q N 1.577 121.444 119.800 0.112 0.000 2.260 216 Q HA 0.255 4.595 4.340 -0.001 0.000 0.242 216 Q C 0.350 176.333 176.000 -0.028 0.000 0.932 216 Q CA -0.571 55.198 55.803 -0.056 0.000 0.891 216 Q CB 1.121 29.790 28.738 -0.115 0.000 1.222 216 Q HN 0.343 nan 8.270 nan 0.000 0.453 217 R N 0.932 121.393 120.500 -0.066 0.000 2.442 217 R HA 0.159 4.499 4.340 -0.001 0.000 0.291 217 R C -0.037 176.235 176.300 -0.047 0.000 1.069 217 R CA -0.096 55.981 56.100 -0.040 0.000 1.022 217 R CB 0.503 30.766 30.300 -0.063 0.000 0.976 217 R HN 0.511 nan 8.270 nan 0.000 0.443 218 S N 2.274 117.960 115.700 -0.024 0.000 2.589 218 S HA -0.019 4.451 4.470 -0.001 0.000 0.265 218 S C 0.285 174.869 174.600 -0.025 0.000 1.342 218 S CA -0.422 57.768 58.200 -0.017 0.000 1.005 218 S CB 0.700 63.897 63.200 -0.006 0.000 0.909 218 S HN 0.434 nan 8.310 nan 0.000 0.555 219 Q N 1.676 121.468 119.800 -0.012 0.000 3.247 219 Q HA 0.527 4.866 4.340 -0.001 0.000 0.326 219 Q C 0.269 176.262 176.000 -0.011 0.000 1.402 219 Q CA -0.033 55.763 55.803 -0.012 0.000 0.994 219 Q CB -0.215 28.524 28.738 0.002 0.000 1.647 219 Q HN 0.688 nan 8.270 nan 0.000 0.523 220 E N 0.000 120.190 120.200 -0.016 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 220 E CA 0.000 nan 56.400 nan 0.000 0.976 220 E CB 0.000 nan 29.700 nan 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440