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 1d1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVIFVLAMD VSGKIASSVE SWSSFEDRKN FRKITTEIGN VVMGRITFEE DATA SEQUENCE IGRPLPERLN VVLTRRPKTS NNPSLVFFNG SPADVVKFLE GKGYERVAVI DATA SEQUENCE GGKTVFTEFL REKLVDELFV TVEPYVFGKG IPFFDEFEGY FPLKLLEMRR DATA SEQUENCE LNERGTLFLK YSVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 K N 0.798 121.208 120.400 0.017 0.000 2.159 2 K HA 0.727 5.047 4.320 -0.000 0.000 0.266 2 K C -0.849 175.744 176.600 -0.011 0.000 0.975 2 K CA -0.709 55.580 56.287 0.004 0.000 0.865 2 K CB 1.848 34.346 32.500 -0.004 0.000 1.087 2 K HN 0.351 nan 8.250 nan 0.000 0.446 3 V N 4.766 124.675 119.914 -0.007 0.000 2.432 3 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 3 V C 0.020 176.069 176.094 -0.075 0.000 1.046 3 V CA -0.510 61.787 62.300 -0.005 0.000 0.945 3 V CB 0.306 32.182 31.823 0.089 0.000 0.992 3 V HN 0.681 nan 8.190 nan 0.000 0.471 4 I N 5.301 125.807 120.570 -0.106 0.000 2.362 4 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 4 I C -0.631 175.485 176.117 -0.002 0.000 0.994 4 I CA -0.400 60.766 61.300 -0.223 0.000 1.158 4 I CB 1.476 39.165 38.000 -0.519 0.000 1.315 4 I HN 0.351 nan 8.210 nan 0.000 0.451 5 F N 5.612 125.430 119.950 -0.220 0.000 2.384 5 F HA 0.442 4.969 4.527 -0.000 0.000 0.338 5 F C 0.258 176.038 175.800 -0.032 0.000 1.103 5 F CA -0.871 57.099 58.000 -0.050 0.000 1.157 5 F CB 1.571 40.551 39.000 -0.033 0.000 1.167 5 F HN -0.009 nan 8.300 nan 0.000 0.529 6 V N 5.768 125.841 119.914 0.264 0.000 2.447 6 V HA 0.588 4.708 4.120 -0.000 0.000 0.292 6 V C -0.560 175.742 176.094 0.346 0.000 1.021 6 V CA -0.689 61.794 62.300 0.304 0.000 0.850 6 V CB 1.546 33.534 31.823 0.275 0.000 1.005 6 V HN 0.627 nan 8.190 nan 0.000 0.426 7 L N 2.521 123.890 121.223 0.244 0.000 2.469 7 L HA 1.134 5.474 4.340 -0.000 0.000 0.256 7 L C -0.597 176.358 176.870 0.141 0.000 1.006 7 L CA -0.878 54.062 54.840 0.166 0.000 0.832 7 L CB 2.278 44.246 42.059 -0.152 0.000 1.421 7 L HN 0.563 nan 8.230 nan 0.000 0.410 8 A N 2.716 125.631 122.820 0.157 0.000 2.365 8 A HA 0.991 5.311 4.320 -0.000 0.000 0.318 8 A C -0.492 177.273 177.584 0.301 0.000 1.091 8 A CA -0.544 51.617 52.037 0.206 0.000 0.763 8 A CB 1.723 20.809 19.000 0.144 0.000 1.248 8 A HN 1.013 nan 8.150 nan 0.000 0.442 9 M N 0.796 120.571 119.600 0.291 0.000 2.721 9 M HA 0.573 5.053 4.480 -0.000 0.000 0.271 9 M C -1.480 174.886 176.300 0.110 0.000 1.259 9 M CA -0.915 54.508 55.300 0.204 0.000 0.835 9 M CB 1.669 34.286 32.600 0.027 0.000 1.689 9 M HN 0.665 nan 8.290 nan 0.000 0.470 10 D N 0.883 121.189 120.400 -0.156 0.000 2.478 10 D HA 0.283 4.923 4.640 -0.000 0.000 0.269 10 D C 0.817 177.016 176.300 -0.168 0.000 1.232 10 D CA -0.564 53.228 54.000 -0.347 0.000 1.059 10 D CB 1.045 41.234 40.800 -1.017 0.000 1.104 10 D HN 0.433 nan 8.370 nan 0.000 0.566 11 V N 0.156 119.973 119.914 -0.162 0.000 2.594 11 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 11 V C 2.290 178.344 176.094 -0.067 0.000 1.069 11 V CA 2.241 64.493 62.300 -0.080 0.000 1.082 11 V CB -0.953 30.829 31.823 -0.069 0.000 0.680 11 V HN 0.742 nan 8.190 nan 0.000 0.469 12 S N -0.142 115.497 115.700 -0.101 0.000 2.593 12 S HA 0.292 4.762 4.470 -0.000 0.000 0.217 12 S C 1.489 176.071 174.600 -0.029 0.000 0.966 12 S CA 0.571 58.737 58.200 -0.056 0.000 0.914 12 S CB 0.340 63.508 63.200 -0.053 0.000 0.776 12 S HN 1.169 nan 8.310 nan 0.000 0.523 13 G N 0.815 109.600 108.800 -0.025 0.000 2.132 13 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 13 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 13 G C -0.261 174.663 174.900 0.041 0.000 1.000 13 G CA -0.077 45.035 45.100 0.021 0.000 0.693 13 G HN 0.591 nan 8.290 nan 0.000 0.515 14 K N -0.102 120.312 120.400 0.022 0.000 2.138 14 K HA 0.644 4.964 4.320 -0.000 0.000 0.263 14 K C 1.526 178.189 176.600 0.105 0.000 0.965 14 K CA -0.490 55.840 56.287 0.072 0.000 0.868 14 K CB 1.316 33.874 32.500 0.095 0.000 1.083 14 K HN 0.337 nan 8.250 nan 0.000 0.443 15 I N -1.633 119.046 120.570 0.182 0.000 3.956 15 I HA 0.375 4.545 4.170 -0.000 0.000 0.333 15 I C 0.091 176.437 176.117 0.381 0.000 1.302 15 I CA -0.278 61.205 61.300 0.305 0.000 1.122 15 I CB 0.759 38.955 38.000 0.326 0.000 1.013 15 I HN 0.353 nan 8.210 nan 0.000 0.405 16 A N 0.847 123.786 122.820 0.199 0.000 2.589 16 A HA 0.799 5.119 4.320 -0.000 0.000 0.296 16 A C -0.441 177.060 177.584 -0.139 0.000 1.062 16 A CA 0.130 52.266 52.037 0.165 0.000 0.686 16 A CB 1.338 20.426 19.000 0.147 0.000 1.282 16 A HN 0.396 nan 8.150 nan 0.000 0.404 17 S N -0.588 114.933 115.700 -0.299 0.000 2.672 17 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 17 S C 0.276 174.659 174.600 -0.362 0.000 1.171 17 S CA 0.247 58.116 58.200 -0.551 0.000 0.817 17 S CB 0.869 63.202 63.200 -1.445 0.000 1.150 17 S HN 1.956 nan 8.310 nan 0.000 0.478 18 S N -0.360 115.139 115.700 -0.336 0.000 2.660 18 S HA 0.321 4.791 4.470 -0.000 0.000 0.227 18 S C 0.131 174.619 174.600 -0.187 0.000 0.948 18 S CA -0.341 57.748 58.200 -0.187 0.000 0.948 18 S CB -0.570 62.554 63.200 -0.126 0.000 0.779 18 S HN 0.711 nan 8.310 nan 0.000 0.487 19 V N 2.534 122.250 119.914 -0.330 0.000 2.461 19 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 19 V C 0.366 176.472 176.094 0.021 0.000 1.047 19 V CA -0.573 61.605 62.300 -0.203 0.000 0.955 19 V CB 0.942 32.526 31.823 -0.398 0.000 0.988 19 V HN 0.435 nan 8.190 nan 0.000 0.471 20 E N 3.568 123.793 120.200 0.041 0.000 2.376 20 E HA 0.142 4.492 4.350 -0.000 0.000 0.266 20 E C 0.517 177.172 176.600 0.091 0.000 1.009 20 E CA 0.448 56.885 56.400 0.060 0.000 0.902 20 E CB 0.399 30.121 29.700 0.036 0.000 0.972 20 E HN 0.753 nan 8.360 nan 0.000 0.439 21 S N 4.623 120.343 115.700 0.034 0.000 3.292 21 S HA -0.164 4.305 4.470 -0.000 0.000 0.360 21 S C 0.561 175.186 174.600 0.042 0.000 0.930 21 S CA 0.880 59.066 58.200 -0.024 0.000 1.317 21 S CB -1.135 62.068 63.200 0.006 0.000 0.920 21 S HN 0.707 nan 8.310 nan 0.000 0.540 22 W N -0.337 120.913 121.300 -0.084 0.000 3.077 22 W HA 0.415 5.075 4.660 -0.000 0.000 0.266 22 W C 0.471 177.000 176.519 0.015 0.000 1.300 22 W CA 0.149 57.389 57.345 -0.176 0.000 1.586 22 W CB -0.563 28.634 29.460 -0.439 0.000 1.103 22 W HN 0.516 nan 8.180 nan 0.000 0.652 23 S N 2.906 118.277 115.700 -0.547 0.000 2.474 23 S HA 0.267 4.737 4.470 -0.000 0.000 0.276 23 S C 0.602 175.119 174.600 -0.137 0.000 1.227 23 S CA -0.200 57.698 58.200 -0.504 0.000 1.050 23 S CB 0.489 63.270 63.200 -0.699 0.000 0.939 23 S HN 0.228 nan 8.310 nan 0.000 0.490 24 S N 5.054 120.748 115.700 -0.010 0.000 2.603 24 S HA 0.269 4.739 4.470 -0.000 0.000 0.268 24 S C 0.875 175.516 174.600 0.068 0.000 1.317 24 S CA -0.623 57.623 58.200 0.078 0.000 1.012 24 S CB 0.356 63.627 63.200 0.119 0.000 0.926 24 S HN 0.767 nan 8.310 nan 0.000 0.539 25 F N 1.863 121.802 119.950 -0.017 0.000 2.095 25 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 25 F C 2.013 177.800 175.800 -0.021 0.000 1.104 25 F CA 2.039 60.025 58.000 -0.024 0.000 1.232 25 F CB -0.715 38.278 39.000 -0.012 0.000 0.987 25 F HN 0.699 nan 8.300 nan 0.000 0.475 26 E N 0.279 120.467 120.200 -0.020 0.000 2.077 26 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 26 E C 1.860 178.363 176.600 -0.162 0.000 0.989 26 E CA 1.596 57.914 56.400 -0.137 0.000 0.800 26 E CB -0.610 29.091 29.700 0.001 0.000 0.746 26 E HN 0.591 nan 8.360 nan 0.000 0.452 27 D N -0.138 120.213 120.400 -0.082 0.000 2.144 27 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 27 D C 1.753 178.002 176.300 -0.085 0.000 0.984 27 D CA 0.958 54.919 54.000 -0.064 0.000 0.834 27 D CB 0.209 41.001 40.800 -0.013 0.000 0.955 27 D HN -0.111 nan 8.370 nan 0.000 0.465 28 R N 0.349 120.761 120.500 -0.146 0.000 2.081 28 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 28 R C 2.143 178.374 176.300 -0.116 0.000 1.131 28 R CA 0.856 56.871 56.100 -0.142 0.000 0.960 28 R CB -0.510 29.685 30.300 -0.176 0.000 0.856 28 R HN 0.260 nan 8.270 nan 0.000 0.436 29 K N 0.484 120.713 120.400 -0.285 0.000 2.097 29 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 29 K C 1.766 178.265 176.600 -0.168 0.000 1.050 29 K CA 0.990 57.117 56.287 -0.267 0.000 0.938 29 K CB -0.446 31.791 32.500 -0.438 0.000 0.718 29 K HN 0.123 nan 8.250 nan 0.000 0.442 30 N N 0.636 119.226 118.700 -0.184 0.000 2.188 30 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 30 N C 1.614 177.041 175.510 -0.139 0.000 1.018 30 N CA 0.818 53.731 53.050 -0.228 0.000 0.858 30 N CB -0.208 38.062 38.487 -0.362 0.000 0.989 30 N HN 0.117 nan 8.380 nan 0.000 0.426 31 F N 1.285 121.130 119.950 -0.175 0.000 2.102 31 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 31 F C 2.519 178.276 175.800 -0.072 0.000 1.105 31 F CA 1.310 59.257 58.000 -0.089 0.000 1.239 31 F CB -0.302 38.656 39.000 -0.069 0.000 0.991 31 F HN -0.024 nan 8.300 nan 0.000 0.474 32 R N 0.932 121.477 120.500 0.074 0.000 2.081 32 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 32 R C 2.438 178.656 176.300 -0.137 0.000 1.131 32 R CA 1.876 57.953 56.100 -0.039 0.000 0.960 32 R CB -0.463 29.854 30.300 0.029 0.000 0.856 32 R HN 0.353 nan 8.270 nan 0.000 0.436 33 K N 0.514 120.842 120.400 -0.121 0.000 2.032 33 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 33 K C 2.143 178.670 176.600 -0.122 0.000 1.048 33 K CA 1.786 58.004 56.287 -0.116 0.000 0.927 33 K CB -0.177 32.249 32.500 -0.123 0.000 0.712 33 K HN 0.186 nan 8.250 nan 0.000 0.441 34 I N 1.133 121.614 120.570 -0.148 0.000 2.179 34 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 34 I C 2.495 178.542 176.117 -0.117 0.000 1.088 34 I CA 1.879 63.134 61.300 -0.076 0.000 1.357 34 I CB -0.614 37.394 38.000 0.013 0.000 1.051 34 I HN 0.456 nan 8.210 nan 0.000 0.409 35 T N -2.354 112.019 114.554 -0.302 0.000 2.951 35 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 35 T C 1.846 176.430 174.700 -0.193 0.000 1.073 35 T CA 1.450 63.358 62.100 -0.321 0.000 1.134 35 T CB -0.940 67.571 68.868 -0.594 0.000 0.884 35 T HN 0.485 nan 8.240 nan 0.000 0.479 36 T N -0.062 114.400 114.554 -0.153 0.000 2.857 36 T HA 0.007 4.356 4.350 -0.000 0.000 0.266 36 T C 1.858 176.530 174.700 -0.046 0.000 1.048 36 T CA 1.163 63.213 62.100 -0.084 0.000 1.139 36 T CB -0.458 68.373 68.868 -0.062 0.000 0.874 36 T HN 0.548 nan 8.240 nan 0.000 0.455 37 E N 0.887 121.061 120.200 -0.043 0.000 2.058 37 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 37 E C 2.114 178.721 176.600 0.011 0.000 0.997 37 E CA 1.236 57.632 56.400 -0.008 0.000 0.801 37 E CB -0.302 29.399 29.700 0.003 0.000 0.746 37 E HN 0.609 nan 8.360 nan 0.000 0.450 38 I N -0.556 120.007 120.570 -0.012 0.000 2.394 38 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 38 I C 1.851 177.964 176.117 -0.006 0.000 1.136 38 I CA 1.039 62.331 61.300 -0.013 0.000 1.425 38 I CB -0.136 37.822 38.000 -0.071 0.000 1.079 38 I HN 0.496 nan 8.210 nan 0.000 0.425 39 G N 1.625 110.400 108.800 -0.042 0.000 2.176 39 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 39 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 39 G C 0.030 174.807 174.900 -0.204 0.000 0.979 39 G CA 0.436 45.529 45.100 -0.011 0.000 0.641 39 G HN 0.635 nan 8.290 nan 0.000 0.530 40 N N -1.593 116.906 118.700 -0.334 0.000 2.591 40 N HA 0.702 5.442 4.740 -0.000 0.000 0.263 40 N C -0.870 174.477 175.510 -0.273 0.000 1.308 40 N CA -0.336 52.474 53.050 -0.401 0.000 0.837 40 N CB 2.187 40.222 38.487 -0.753 0.000 1.548 40 N HN 1.199 nan 8.380 nan 0.000 0.493 41 V N -2.127 117.658 119.914 -0.214 0.000 2.808 41 V HA 0.821 4.941 4.120 -0.000 0.000 0.308 41 V C -1.172 174.830 176.094 -0.154 0.000 1.099 41 V CA -0.853 61.352 62.300 -0.159 0.000 0.920 41 V CB 1.375 33.151 31.823 -0.078 0.000 1.014 41 V HN 0.563 nan 8.190 nan 0.000 0.425 42 V N 6.437 126.250 119.914 -0.168 0.000 2.417 42 V HA 0.756 4.876 4.120 -0.000 0.000 0.291 42 V C 0.098 176.092 176.094 -0.168 0.000 1.024 42 V CA -0.225 61.975 62.300 -0.166 0.000 0.861 42 V CB 1.396 33.109 31.823 -0.183 0.000 0.985 42 V HN 1.136 nan 8.190 nan 0.000 0.436 43 M N 3.347 122.875 119.600 -0.121 0.000 2.618 43 M HA 0.889 5.369 4.480 -0.000 0.000 0.281 43 M C -0.001 176.266 176.300 -0.054 0.000 1.267 43 M CA -0.604 54.631 55.300 -0.108 0.000 0.845 43 M CB 2.192 34.769 32.600 -0.039 0.000 1.732 43 M HN 0.572 nan 8.290 nan 0.000 0.461 44 G N 0.500 109.270 108.800 -0.049 0.000 2.507 44 G HA2 0.319 4.279 3.960 -0.000 0.000 0.271 44 G HA3 0.319 4.279 3.960 -0.000 0.000 0.271 44 G C 0.247 175.197 174.900 0.083 0.000 1.189 44 G CA -0.621 44.485 45.100 0.011 0.000 0.859 44 G HN 0.974 nan 8.290 nan 0.000 0.542 45 R N 0.639 121.210 120.500 0.118 0.000 2.091 45 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 45 R C 2.341 178.769 176.300 0.213 0.000 1.136 45 R CA 1.353 57.578 56.100 0.209 0.000 0.959 45 R CB -0.280 30.129 30.300 0.182 0.000 0.856 45 R HN 0.677 nan 8.270 nan 0.000 0.437 46 I N -0.059 120.583 120.570 0.120 0.000 2.286 46 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 46 I C 2.134 178.289 176.117 0.062 0.000 1.115 46 I CA 1.478 62.826 61.300 0.081 0.000 1.392 46 I CB -0.315 37.715 38.000 0.052 0.000 1.065 46 I HN 0.198 nan 8.210 nan 0.000 0.418 47 T N 0.814 115.404 114.554 0.060 0.000 2.777 47 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 47 T C 1.666 176.404 174.700 0.064 0.000 1.040 47 T CA 1.259 63.378 62.100 0.031 0.000 1.141 47 T CB -0.360 68.505 68.868 -0.004 0.000 0.868 47 T HN 0.308 nan 8.240 nan 0.000 0.444 48 F N 2.307 122.253 119.950 -0.007 0.000 2.126 48 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 48 F C 2.144 177.958 175.800 0.023 0.000 1.096 48 F CA 1.360 59.364 58.000 0.007 0.000 1.255 48 F CB -0.368 38.652 39.000 0.033 0.000 0.997 48 F HN 0.177 nan 8.300 nan 0.000 0.479 49 E N -0.233 119.879 120.200 -0.146 0.000 2.204 49 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 49 E C 2.076 178.547 176.600 -0.215 0.000 0.989 49 E CA 1.129 57.376 56.400 -0.255 0.000 0.824 49 E CB -0.253 29.423 29.700 -0.040 0.000 0.756 49 E HN 0.651 nan 8.360 nan 0.000 0.477 50 E N 0.867 120.984 120.200 -0.139 0.000 2.112 50 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 50 E C 2.007 178.519 176.600 -0.145 0.000 0.979 50 E CA 0.453 56.786 56.400 -0.112 0.000 0.814 50 E CB 0.101 29.760 29.700 -0.068 0.000 0.762 50 E HN 0.204 nan 8.360 nan 0.000 0.460 51 I N -0.126 120.341 120.570 -0.171 0.000 2.315 51 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 51 I C 2.007 178.000 176.117 -0.206 0.000 1.117 51 I CA 1.130 62.335 61.300 -0.158 0.000 1.404 51 I CB -0.134 37.803 38.000 -0.105 0.000 1.071 51 I HN 0.491 nan 8.210 nan 0.000 0.419 52 G N 0.905 109.488 108.800 -0.361 0.000 2.299 52 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.237 52 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.237 52 G C 0.559 175.243 174.900 -0.361 0.000 1.027 52 G CA 0.428 45.315 45.100 -0.356 0.000 0.619 52 G HN 0.426 nan 8.290 nan 0.000 0.513 53 R N 0.097 120.452 120.500 -0.243 0.000 2.752 53 R HA 0.642 4.982 4.340 -0.000 0.000 0.271 53 R C -3.512 172.874 176.300 0.143 0.000 1.026 53 R CA -1.709 54.377 56.100 -0.022 0.000 0.901 53 R CB -0.047 30.259 30.300 0.010 0.000 1.243 53 R HN 0.076 nan 8.270 nan 0.000 0.463 54 P HA 0.229 nan 4.420 nan 0.000 0.269 54 P C -0.451 176.914 177.300 0.109 0.000 1.209 54 P CA -0.287 62.932 63.100 0.197 0.000 0.776 54 P CB 0.438 32.214 31.700 0.126 0.000 0.876 55 L N 5.203 126.482 121.223 0.094 0.000 2.331 55 L HA 0.303 4.643 4.340 -0.000 0.000 0.278 55 L C -1.694 175.203 176.870 0.045 0.000 1.106 55 L CA -2.009 52.876 54.840 0.074 0.000 0.824 55 L CB 0.416 42.533 42.059 0.097 0.000 1.142 55 L HN 0.254 nan 8.230 nan 0.000 0.443 56 P HA -0.021 nan 4.420 nan 0.000 0.269 56 P C -0.249 177.059 177.300 0.014 0.000 1.209 56 P CA 0.068 63.184 63.100 0.026 0.000 0.776 56 P CB 0.695 32.410 31.700 0.025 0.000 0.876 57 E N -1.203 119.005 120.200 0.013 0.000 3.070 57 E HA -0.230 4.120 4.350 -0.000 0.000 0.285 57 E C -0.205 176.397 176.600 0.002 0.000 0.972 57 E CA 0.762 57.167 56.400 0.009 0.000 0.915 57 E CB -0.973 28.729 29.700 0.003 0.000 1.466 57 E HN 0.558 nan 8.360 nan 0.000 0.432 58 R N -0.079 120.419 120.500 -0.004 0.000 2.698 58 R HA 0.480 4.820 4.340 -0.000 0.000 0.275 58 R C -1.226 175.053 176.300 -0.034 0.000 1.001 58 R CA -1.030 55.051 56.100 -0.032 0.000 0.896 58 R CB 1.358 31.621 30.300 -0.062 0.000 1.218 58 R HN -0.010 nan 8.270 nan 0.000 0.462 59 L N 2.468 123.651 121.223 -0.067 0.000 2.315 59 L HA 0.273 4.613 4.340 -0.000 0.000 0.283 59 L C -0.707 176.096 176.870 -0.111 0.000 1.089 59 L CA 0.298 55.100 54.840 -0.063 0.000 0.833 59 L CB 0.440 42.461 42.059 -0.062 0.000 1.170 59 L HN 0.491 nan 8.230 nan 0.000 0.442 60 N N 4.861 123.503 118.700 -0.096 0.000 2.426 60 N HA 0.259 4.999 4.740 -0.000 0.000 0.257 60 N C -1.229 174.161 175.510 -0.200 0.000 1.002 60 N CA -0.437 52.533 53.050 -0.133 0.000 0.942 60 N CB 1.806 40.225 38.487 -0.114 0.000 1.112 60 N HN 0.360 nan 8.380 nan 0.000 0.499 61 V N 3.278 123.078 119.914 -0.190 0.000 2.347 61 V HA 0.270 4.390 4.120 -0.000 0.000 0.280 61 V C 0.176 176.132 176.094 -0.229 0.000 1.021 61 V CA -0.691 61.485 62.300 -0.206 0.000 0.847 61 V CB 1.583 33.306 31.823 -0.168 0.000 0.990 61 V HN 0.290 nan 8.190 nan 0.000 0.444 62 V N 6.485 126.206 119.914 -0.322 0.000 2.357 62 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 62 V C -0.237 175.826 176.094 -0.051 0.000 1.018 62 V CA -0.690 61.450 62.300 -0.267 0.000 0.841 62 V CB 1.509 32.966 31.823 -0.611 0.000 0.991 62 V HN 0.569 nan 8.190 nan 0.000 0.437 63 L N 4.541 125.783 121.223 0.032 0.000 2.331 63 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 63 L C 0.406 177.347 176.870 0.119 0.000 1.106 63 L CA 0.946 55.856 54.840 0.116 0.000 0.824 63 L CB 1.093 43.221 42.059 0.114 0.000 1.142 63 L HN 0.849 nan 8.230 nan 0.000 0.443 64 T N 2.502 117.130 114.554 0.123 0.000 3.087 64 T HA 0.336 4.686 4.350 -0.000 0.000 0.351 64 T C 0.556 175.283 174.700 0.045 0.000 1.520 64 T CA -0.647 61.511 62.100 0.095 0.000 1.111 64 T CB 0.808 69.757 68.868 0.134 0.000 1.353 64 T HN 0.668 nan 8.240 nan 0.000 0.481 65 R N 1.655 122.167 120.500 0.020 0.000 2.310 65 R HA 0.233 4.573 4.340 -0.000 0.000 0.202 65 R C 0.657 176.940 176.300 -0.027 0.000 0.933 65 R CA 0.321 56.414 56.100 -0.011 0.000 1.054 65 R CB 0.220 30.516 30.300 -0.008 0.000 0.985 65 R HN 0.277 nan 8.270 nan 0.000 0.489 66 R N 1.034 121.519 120.500 -0.026 0.000 3.057 66 R HA 0.228 4.568 4.340 -0.000 0.000 0.291 66 R C -2.526 173.726 176.300 -0.080 0.000 1.394 66 R CA -1.685 54.383 56.100 -0.053 0.000 1.630 66 R CB 0.894 31.160 30.300 -0.056 0.000 1.268 66 R HN -0.035 nan 8.270 nan 0.000 0.621 67 P HA -0.124 nan 4.420 nan 0.000 0.264 67 P C -0.721 176.502 177.300 -0.128 0.000 1.179 67 P CA 0.369 63.444 63.100 -0.043 0.000 0.763 67 P CB 0.601 32.276 31.700 -0.042 0.000 0.806 68 K N 1.708 121.971 120.400 -0.227 0.000 2.324 68 K HA 0.372 4.692 4.320 -0.000 0.000 0.253 68 K C -0.535 176.013 176.600 -0.086 0.000 0.932 68 K CA -0.536 55.558 56.287 -0.320 0.000 0.799 68 K CB 1.094 33.120 32.500 -0.790 0.000 1.154 68 K HN 0.305 nan 8.250 nan 0.000 0.425 69 T N 1.432 115.960 114.554 -0.042 0.000 2.932 69 T HA 0.040 4.390 4.350 -0.000 0.000 0.312 69 T C -0.148 174.610 174.700 0.097 0.000 1.071 69 T CA 0.146 62.268 62.100 0.035 0.000 1.128 69 T CB 0.903 69.778 68.868 0.013 0.000 0.984 69 T HN 0.489 nan 8.240 nan 0.000 0.549 70 S N 0.820 116.603 115.700 0.139 0.000 2.526 70 S HA 0.392 4.862 4.470 -0.000 0.000 0.293 70 S C 0.531 175.192 174.600 0.101 0.000 1.092 70 S CA -0.900 57.399 58.200 0.166 0.000 0.980 70 S CB 0.943 64.263 63.200 0.201 0.000 1.048 70 S HN 0.624 nan 8.310 nan 0.000 0.483 71 N N 2.500 121.256 118.700 0.093 0.000 2.356 71 N HA 0.139 4.879 4.740 -0.000 0.000 0.178 71 N C 0.078 175.625 175.510 0.063 0.000 1.075 71 N CA 0.129 53.220 53.050 0.068 0.000 0.889 71 N CB 0.041 38.564 38.487 0.060 0.000 0.999 71 N HN 0.676 nan 8.380 nan 0.000 0.464 72 N N 0.927 119.669 118.700 0.070 0.000 2.419 72 N HA 0.152 4.892 4.740 -0.000 0.000 0.264 72 N C -1.997 173.539 175.510 0.044 0.000 1.031 72 N CA -1.780 51.303 53.050 0.055 0.000 0.951 72 N CB 1.586 40.108 38.487 0.059 0.000 1.101 72 N HN -0.153 nan 8.380 nan 0.000 0.488 73 P HA -0.116 nan 4.420 nan 0.000 0.221 73 P C 0.496 177.821 177.300 0.042 0.000 1.145 73 P CA 0.964 64.092 63.100 0.046 0.000 0.795 73 P CB 0.219 31.945 31.700 0.043 0.000 0.775 74 S N -2.180 113.536 115.700 0.027 0.000 2.577 74 S HA 0.223 4.693 4.470 -0.000 0.000 0.219 74 S C 0.288 174.870 174.600 -0.030 0.000 0.962 74 S CA -0.346 57.861 58.200 0.013 0.000 0.921 74 S CB -0.553 62.658 63.200 0.017 0.000 0.789 74 S HN -0.035 nan 8.310 nan 0.000 0.497 75 L N 1.671 122.862 121.223 -0.054 0.000 2.376 75 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 75 L C -1.416 175.325 176.870 -0.216 0.000 0.987 75 L CA -0.773 53.957 54.840 -0.183 0.000 0.828 75 L CB 1.957 43.911 42.059 -0.175 0.000 1.249 75 L HN 0.049 nan 8.230 nan 0.000 0.409 76 V N 5.748 125.466 119.914 -0.326 0.000 2.525 76 V HA 0.434 4.554 4.120 -0.000 0.000 0.299 76 V C -0.612 175.250 176.094 -0.388 0.000 1.034 76 V CA -0.439 61.724 62.300 -0.227 0.000 0.863 76 V CB 1.458 33.255 31.823 -0.044 0.000 0.999 76 V HN 0.530 nan 8.190 nan 0.000 0.423 77 F N 5.096 125.003 119.950 -0.072 0.000 2.424 77 F HA 0.556 5.083 4.527 -0.000 0.000 0.356 77 F C -0.194 175.605 175.800 -0.002 0.000 1.110 77 F CA -0.133 57.824 58.000 -0.073 0.000 1.161 77 F CB 0.889 39.833 39.000 -0.094 0.000 1.115 77 F HN 0.442 nan 8.300 nan 0.000 0.507 78 F N 3.967 123.882 119.950 -0.058 0.000 2.520 78 F HA 0.442 4.968 4.527 -0.000 0.000 0.322 78 F C -0.671 175.093 175.800 -0.061 0.000 1.103 78 F CA -0.888 57.041 58.000 -0.119 0.000 0.926 78 F CB 1.242 40.113 39.000 -0.215 0.000 1.154 78 F HN 0.338 nan 8.300 nan 0.000 0.453 79 N N 3.599 122.019 118.700 -0.467 0.000 2.626 79 N HA 0.642 5.382 4.740 -0.000 0.000 0.242 79 N C -0.733 174.513 175.510 -0.440 0.000 1.005 79 N CA -0.096 52.783 53.050 -0.285 0.000 0.905 79 N CB 1.150 39.504 38.487 -0.223 0.000 1.128 79 N HN 0.936 nan 8.380 nan 0.000 0.512 80 G N 0.128 108.872 108.800 -0.093 0.000 2.550 80 G HA2 0.385 4.345 3.960 -0.000 0.000 0.293 80 G HA3 0.385 4.345 3.960 -0.000 0.000 0.293 80 G C -1.179 173.813 174.900 0.153 0.000 1.402 80 G CA -0.582 44.539 45.100 0.036 0.000 0.784 80 G HN 0.485 nan 8.290 nan 0.000 0.482 81 S N -0.284 115.472 115.700 0.093 0.000 2.669 81 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 81 S C -1.575 172.984 174.600 -0.069 0.000 1.225 81 S CA -0.818 57.380 58.200 -0.004 0.000 0.991 81 S CB 2.150 65.328 63.200 -0.037 0.000 0.987 81 S HN 0.199 nan 8.310 nan 0.000 0.552 82 P HA -0.097 nan 4.420 nan 0.000 0.216 82 P C 1.581 178.672 177.300 -0.349 0.000 1.153 82 P CA 2.112 64.756 63.100 -0.760 0.000 0.858 82 P CB -0.257 30.653 31.700 -1.316 0.000 0.789 83 A N -0.245 122.460 122.820 -0.192 0.000 1.877 83 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 83 A C 2.040 179.641 177.584 0.028 0.000 1.186 83 A CA 2.085 54.087 52.037 -0.059 0.000 0.620 83 A CB -1.430 17.547 19.000 -0.038 0.000 0.822 83 A HN 0.099 nan 8.150 nan 0.000 0.443 84 D N -0.160 120.285 120.400 0.074 0.000 2.123 84 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 84 D C 2.112 178.538 176.300 0.210 0.000 0.992 84 D CA 1.521 55.642 54.000 0.202 0.000 0.833 84 D CB -0.526 40.450 40.800 0.293 0.000 0.954 84 D HN 0.208 nan 8.370 nan 0.000 0.455 85 V N 0.905 120.871 119.914 0.087 0.000 2.287 85 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 85 V C 2.697 178.801 176.094 0.016 0.000 1.053 85 V CA 1.183 63.397 62.300 -0.143 0.000 1.027 85 V CB -0.537 31.276 31.823 -0.017 0.000 0.646 85 V HN 0.062 nan 8.190 nan 0.000 0.447 86 V N 0.318 120.286 119.914 0.090 0.000 2.343 86 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 86 V C 2.482 178.624 176.094 0.081 0.000 1.051 86 V CA 2.274 64.634 62.300 0.099 0.000 1.036 86 V CB -0.789 31.102 31.823 0.113 0.000 0.654 86 V HN 0.607 nan 8.190 nan 0.000 0.451 87 K N 0.107 120.567 120.400 0.100 0.000 2.032 87 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 87 K C 2.252 178.930 176.600 0.129 0.000 1.048 87 K CA 2.162 58.513 56.287 0.107 0.000 0.927 87 K CB -0.446 32.130 32.500 0.127 0.000 0.712 87 K HN 0.383 nan 8.250 nan 0.000 0.441 88 F N 2.103 122.067 119.950 0.023 0.000 2.126 88 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 88 F C 1.928 177.736 175.800 0.013 0.000 1.096 88 F CA 1.409 59.421 58.000 0.019 0.000 1.255 88 F CB -0.248 38.711 39.000 -0.068 0.000 0.997 88 F HN -0.011 nan 8.300 nan 0.000 0.479 89 L N -0.209 120.932 121.223 -0.136 0.000 2.109 89 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 89 L C 2.395 179.251 176.870 -0.024 0.000 1.086 89 L CA 1.222 55.978 54.840 -0.139 0.000 0.760 89 L CB -0.713 41.318 42.059 -0.047 0.000 0.910 89 L HN 0.158 nan 8.230 nan 0.000 0.437 90 E N 0.273 120.467 120.200 -0.010 0.000 2.085 90 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 90 E C 2.123 178.691 176.600 -0.054 0.000 0.994 90 E CA 1.167 57.565 56.400 -0.003 0.000 0.801 90 E CB -0.303 29.406 29.700 0.014 0.000 0.743 90 E HN 0.547 nan 8.360 nan 0.000 0.453 91 G N 1.025 109.776 108.800 -0.081 0.000 2.535 91 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 91 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 91 G C 1.425 176.228 174.900 -0.162 0.000 1.122 91 G CA 0.339 45.380 45.100 -0.098 0.000 0.769 91 G HN 0.015 nan 8.290 nan 0.000 0.549 92 K N -0.169 120.101 120.400 -0.215 0.000 2.374 92 K HA 0.182 4.502 4.320 -0.000 0.000 0.196 92 K C 1.607 178.005 176.600 -0.337 0.000 1.023 92 K CA 0.570 56.705 56.287 -0.255 0.000 1.103 92 K CB 0.725 33.099 32.500 -0.211 0.000 0.848 92 K HN 0.334 nan 8.250 nan 0.000 0.528 93 G N 1.114 109.765 108.800 -0.249 0.000 2.175 93 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 93 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 93 G C -0.350 174.373 174.900 -0.295 0.000 0.982 93 G CA -0.295 44.644 45.100 -0.268 0.000 0.641 93 G HN 0.205 nan 8.290 nan 0.000 0.527 94 Y N 1.442 121.688 120.300 -0.090 0.000 2.402 94 Y HA 0.431 4.981 4.550 -0.000 0.000 0.333 94 Y C 1.655 177.523 175.900 -0.054 0.000 1.076 94 Y CA 0.291 58.347 58.100 -0.073 0.000 1.299 94 Y CB 0.754 39.161 38.460 -0.089 0.000 1.197 94 Y HN 0.288 nan 8.280 nan 0.000 0.517 95 E N 2.488 122.752 120.200 0.108 0.000 2.170 95 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 95 E C 0.041 176.675 176.600 0.057 0.000 0.981 95 E CA 0.637 57.071 56.400 0.057 0.000 0.830 95 E CB 0.331 30.052 29.700 0.036 0.000 0.775 95 E HN 0.522 nan 8.360 nan 0.000 0.470 96 R N 0.554 121.095 120.500 0.069 0.000 2.750 96 R HA 0.490 4.830 4.340 -0.000 0.000 0.281 96 R C -1.217 175.066 176.300 -0.027 0.000 0.972 96 R CA -0.630 55.479 56.100 0.015 0.000 0.912 96 R CB 2.665 32.966 30.300 0.000 0.000 1.187 96 R HN -0.158 nan 8.270 nan 0.000 0.464 97 V N 1.729 121.606 119.914 -0.061 0.000 2.409 97 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 97 V C -0.251 175.757 176.094 -0.144 0.000 1.020 97 V CA -0.853 61.381 62.300 -0.111 0.000 0.848 97 V CB 1.583 33.373 31.823 -0.055 0.000 0.990 97 V HN 0.907 nan 8.190 nan 0.000 0.430 98 A N 5.169 127.880 122.820 -0.182 0.000 2.260 98 A HA 0.692 5.012 4.320 -0.000 0.000 0.312 98 A C -0.378 177.094 177.584 -0.187 0.000 1.321 98 A CA -0.373 51.558 52.037 -0.176 0.000 0.928 98 A CB 0.589 19.479 19.000 -0.183 0.000 1.158 98 A HN 0.667 nan 8.150 nan 0.000 0.542 99 V N 5.154 124.951 119.914 -0.196 0.000 2.385 99 V HA 0.168 4.288 4.120 -0.000 0.000 0.269 99 V C 1.102 177.102 176.094 -0.157 0.000 1.043 99 V CA 0.166 62.266 62.300 -0.334 0.000 0.906 99 V CB 0.762 32.204 31.823 -0.636 0.000 0.995 99 V HN 0.869 nan 8.190 nan 0.000 0.467 100 I N 2.065 122.542 120.570 -0.155 0.000 4.018 100 I HA 0.745 4.915 4.170 -0.000 0.000 0.337 100 I C 0.713 176.721 176.117 -0.180 0.000 1.327 100 I CA 0.282 61.598 61.300 0.027 0.000 1.100 100 I CB 0.313 38.426 38.000 0.189 0.000 1.025 100 I HN 0.706 nan 8.210 nan 0.000 0.396 101 G N 0.185 108.553 108.800 -0.720 0.000 2.353 101 G HA2 0.409 4.369 3.960 -0.000 0.000 0.424 101 G HA3 0.409 4.369 3.960 -0.000 0.000 0.424 101 G C -0.410 174.066 174.900 -0.706 0.000 1.320 101 G CA -0.162 44.240 45.100 -1.163 0.000 0.995 101 G HN 1.160 nan 8.290 nan 0.000 0.580 102 G N -0.844 107.609 108.800 -0.578 0.000 2.931 102 G HA2 0.451 4.411 3.960 -0.000 0.000 0.675 102 G HA3 0.451 4.411 3.960 -0.000 0.000 0.675 102 G C 0.494 175.292 174.900 -0.169 0.000 1.339 102 G CA 0.448 45.417 45.100 -0.219 0.000 0.866 102 G HN 1.531 nan 8.290 nan 0.000 0.616 103 K N 0.401 120.864 120.400 0.104 0.000 2.063 103 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 103 K C 2.418 179.151 176.600 0.222 0.000 1.048 103 K CA 2.555 59.019 56.287 0.296 0.000 0.928 103 K CB -0.307 32.343 32.500 0.251 0.000 0.713 103 K HN 0.520 nan 8.250 nan 0.000 0.442 104 T N 0.653 115.277 114.554 0.118 0.000 2.720 104 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 104 T C 1.875 176.633 174.700 0.097 0.000 1.037 104 T CA 1.563 63.727 62.100 0.107 0.000 1.144 104 T CB -0.173 68.738 68.868 0.072 0.000 0.864 104 T HN 0.044 nan 8.240 nan 0.000 0.444 105 V N 0.696 120.613 119.914 0.005 0.000 2.427 105 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 105 V C 2.165 178.312 176.094 0.088 0.000 1.051 105 V CA 1.397 63.705 62.300 0.013 0.000 1.048 105 V CB -0.802 30.923 31.823 -0.163 0.000 0.666 105 V HN 0.339 nan 8.190 nan 0.000 0.456 106 F N 1.073 121.028 119.950 0.007 0.000 2.134 106 F HA -0.155 4.372 4.527 0.000 0.000 0.299 106 F C 2.632 178.500 175.800 0.113 0.000 1.097 106 F CA 1.784 59.742 58.000 -0.069 0.000 1.264 106 F CB -1.633 37.440 39.000 0.121 0.000 1.001 106 F HN 0.097 nan 8.300 nan 0.000 0.479 107 T N -0.346 114.403 114.554 0.325 0.000 2.720 107 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 107 T C 1.864 176.621 174.700 0.096 0.000 1.037 107 T CA 1.509 63.723 62.100 0.189 0.000 1.144 107 T CB -0.208 68.801 68.868 0.234 0.000 0.864 107 T HN 0.220 nan 8.240 nan 0.000 0.444 108 E N 0.470 120.757 120.200 0.145 0.000 2.077 108 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 108 E C 1.983 178.605 176.600 0.038 0.000 0.989 108 E CA 1.006 57.447 56.400 0.068 0.000 0.800 108 E CB -0.395 29.336 29.700 0.052 0.000 0.746 108 E HN 0.547 nan 8.360 nan 0.000 0.452 109 F N 0.873 120.865 119.950 0.071 0.000 2.234 109 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 109 F C 2.364 178.178 175.800 0.024 0.000 1.087 109 F CA 0.625 58.698 58.000 0.123 0.000 1.340 109 F CB -0.130 39.065 39.000 0.325 0.000 1.031 109 F HN -0.057 nan 8.300 nan 0.000 0.500 110 L N -0.545 120.732 121.223 0.092 0.000 2.044 110 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 110 L C 2.499 179.143 176.870 -0.377 0.000 1.075 110 L CA 1.219 55.848 54.840 -0.351 0.000 0.747 110 L CB -0.569 40.977 42.059 -0.855 0.000 0.903 110 L HN -0.020 nan 8.230 nan 0.000 0.435 111 R N -0.011 120.297 120.500 -0.321 0.000 2.127 111 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 111 R C 1.635 177.891 176.300 -0.073 0.000 1.134 111 R CA 1.043 57.043 56.100 -0.166 0.000 0.975 111 R CB -0.180 30.086 30.300 -0.057 0.000 0.865 111 R HN 0.370 nan 8.270 nan 0.000 0.447 112 E N 0.463 120.622 120.200 -0.069 0.000 2.479 112 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 112 E C -0.017 176.578 176.600 -0.008 0.000 1.049 112 E CA 0.073 56.442 56.400 -0.052 0.000 0.870 112 E CB 0.451 30.085 29.700 -0.111 0.000 0.944 112 E HN 0.006 nan 8.360 nan 0.000 0.492 113 K N -0.375 120.050 120.400 0.042 0.000 3.209 113 K HA -0.171 4.149 4.320 -0.000 0.000 0.289 113 K C -0.302 176.326 176.600 0.047 0.000 1.191 113 K CA 0.375 56.739 56.287 0.128 0.000 0.851 113 K CB -2.199 30.371 32.500 0.117 0.000 1.242 113 K HN 0.150 nan 8.250 nan 0.000 0.480 114 L N 0.608 121.855 121.223 0.040 0.000 2.397 114 L HA 0.425 4.765 4.340 -0.000 0.000 0.263 114 L C -0.433 176.497 176.870 0.100 0.000 1.136 114 L CA -0.721 54.178 54.840 0.100 0.000 1.019 114 L CB 0.993 43.143 42.059 0.153 0.000 1.352 114 L HN 0.010 nan 8.230 nan 0.000 0.420 115 V N 1.644 121.481 119.914 -0.129 0.000 2.775 115 V HA 0.265 4.385 4.120 -0.000 0.000 0.295 115 V C -0.658 175.259 176.094 -0.296 0.000 1.226 115 V CA -0.314 61.769 62.300 -0.362 0.000 0.934 115 V CB 2.054 33.317 31.823 -0.932 0.000 1.056 115 V HN 0.533 nan 8.190 nan 0.000 0.436 116 D N 3.935 124.211 120.400 -0.207 0.000 2.431 116 D HA 0.253 4.893 4.640 -0.000 0.000 0.227 116 D C 0.104 176.337 176.300 -0.112 0.000 1.030 116 D CA 0.396 54.321 54.000 -0.125 0.000 0.897 116 D CB 1.310 42.074 40.800 -0.060 0.000 1.058 116 D HN 0.746 nan 8.370 nan 0.000 0.500 117 E N 0.441 120.549 120.200 -0.153 0.000 2.383 117 E HA 0.513 4.863 4.350 -0.000 0.000 0.275 117 E C -0.998 175.529 176.600 -0.121 0.000 0.918 117 E CA -0.526 55.830 56.400 -0.073 0.000 0.764 117 E CB 2.963 32.660 29.700 -0.007 0.000 1.252 117 E HN -0.107 nan 8.360 nan 0.000 0.449 118 L N 2.417 123.679 121.223 0.064 0.000 2.349 118 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 118 L C -0.889 176.217 176.870 0.394 0.000 0.996 118 L CA -0.528 54.394 54.840 0.137 0.000 0.825 118 L CB 1.081 43.208 42.059 0.114 0.000 1.243 118 L HN 0.475 nan 8.230 nan 0.000 0.412 119 F N 3.672 123.671 119.950 0.083 0.000 2.293 119 F HA 0.391 4.918 4.527 -0.000 0.000 0.370 119 F C -0.042 175.806 175.800 0.080 0.000 1.090 119 F CA -1.038 56.983 58.000 0.034 0.000 1.133 119 F CB 1.587 40.742 39.000 0.258 0.000 1.360 119 F HN 0.157 nan 8.300 nan 0.000 0.489 120 V N 2.469 122.449 119.914 0.110 0.000 2.398 120 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 120 V C 0.120 176.296 176.094 0.136 0.000 1.026 120 V CA -0.477 61.892 62.300 0.115 0.000 0.868 120 V CB 1.735 33.618 31.823 0.100 0.000 0.982 120 V HN 0.548 nan 8.190 nan 0.000 0.443 121 T N 4.446 119.146 114.554 0.243 0.000 2.771 121 T HA 0.499 4.849 4.350 -0.000 0.000 0.281 121 T C -0.270 174.546 174.700 0.193 0.000 0.982 121 T CA -0.297 61.971 62.100 0.279 0.000 0.978 121 T CB 1.426 70.473 68.868 0.298 0.000 0.930 121 T HN 0.375 nan 8.240 nan 0.000 0.447 122 V N 4.601 124.615 119.914 0.166 0.000 2.328 122 V HA 0.305 4.425 4.120 -0.000 0.000 0.278 122 V C 0.275 176.470 176.094 0.167 0.000 1.021 122 V CA -0.877 61.507 62.300 0.140 0.000 0.838 122 V CB 1.103 32.980 31.823 0.091 0.000 0.999 122 V HN 0.759 nan 8.190 nan 0.000 0.447 123 E N 6.749 127.094 120.200 0.243 0.000 2.331 123 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 123 E C -2.259 174.487 176.600 0.243 0.000 1.036 123 E CA -2.231 54.370 56.400 0.335 0.000 0.864 123 E CB 1.410 31.482 29.700 0.619 0.000 1.035 123 E HN 0.378 nan 8.360 nan 0.000 0.408 124 P HA 0.094 nan 4.420 nan 0.000 0.241 124 P C -1.234 175.813 177.300 -0.421 0.000 1.760 124 P CA 0.416 63.440 63.100 -0.127 0.000 1.081 124 P CB -0.468 31.133 31.700 -0.165 0.000 1.975 125 Y N -0.672 119.522 120.300 -0.176 0.000 2.670 125 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 125 Y C -0.222 175.417 175.900 -0.435 0.000 1.185 125 Y CA -1.215 56.702 58.100 -0.306 0.000 1.053 125 Y CB 1.895 40.030 38.460 -0.542 0.000 1.298 125 Y HN -0.242 nan 8.280 nan 0.000 0.459 126 V N 2.443 122.248 119.914 -0.182 0.000 2.447 126 V HA 0.376 4.496 4.120 -0.000 0.000 0.292 126 V C -1.149 174.892 176.094 -0.089 0.000 1.021 126 V CA -0.932 61.257 62.300 -0.186 0.000 0.850 126 V CB 1.018 32.803 31.823 -0.063 0.000 1.005 126 V HN 0.552 nan 8.190 nan 0.000 0.426 127 F N 2.435 122.340 119.950 -0.075 0.000 2.405 127 F HA 0.427 4.954 4.527 -0.000 0.000 0.355 127 F C 1.589 177.340 175.800 -0.082 0.000 1.121 127 F CA -0.590 57.336 58.000 -0.123 0.000 1.112 127 F CB 1.855 40.709 39.000 -0.244 0.000 1.126 127 F HN 0.629 nan 8.300 nan 0.000 0.481 128 G N 3.106 111.986 108.800 0.134 0.000 2.509 128 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 128 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 128 G C 0.372 175.295 174.900 0.038 0.000 1.124 128 G CA 0.425 45.562 45.100 0.061 0.000 0.776 128 G HN 0.355 nan 8.290 nan 0.000 0.547 129 K N -0.743 119.674 120.400 0.029 0.000 2.546 129 K HA 0.647 4.967 4.320 -0.000 0.000 0.264 129 K C -0.458 176.119 176.600 -0.038 0.000 0.937 129 K CA -0.207 56.076 56.287 -0.006 0.000 0.833 129 K CB 2.058 34.543 32.500 -0.026 0.000 1.378 129 K HN 0.251 nan 8.250 nan 0.000 0.432 130 G N 0.747 109.530 108.800 -0.028 0.000 2.315 130 G HA2 0.281 4.241 3.960 -0.000 0.000 0.294 130 G HA3 0.281 4.241 3.960 -0.000 0.000 0.294 130 G C -1.572 173.329 174.900 0.002 0.000 1.300 130 G CA -1.023 44.048 45.100 -0.047 0.000 0.843 130 G HN 0.361 nan 8.290 nan 0.000 0.527 131 I N 2.944 123.528 120.570 0.023 0.000 2.325 131 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 131 I C -1.729 174.446 176.117 0.097 0.000 1.019 131 I CA -1.768 59.572 61.300 0.066 0.000 1.302 131 I CB 1.800 39.854 38.000 0.090 0.000 1.401 131 I HN 0.200 nan 8.210 nan 0.000 0.485 132 P HA -0.056 nan 4.420 nan 0.000 0.274 132 P C 0.686 178.096 177.300 0.182 0.000 1.231 132 P CA -0.240 62.901 63.100 0.069 0.000 0.790 132 P CB 0.841 32.525 31.700 -0.027 0.000 0.951 133 F N 2.935 122.854 119.950 -0.051 0.000 2.115 133 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 133 F C 0.474 176.429 175.800 0.257 0.000 1.092 133 F CA 1.397 59.432 58.000 0.058 0.000 1.245 133 F CB -0.730 38.237 39.000 -0.056 0.000 0.995 133 F HN 0.350 nan 8.300 nan 0.000 0.481 134 F N -1.932 118.141 119.950 0.206 0.000 2.713 134 F HA 0.464 4.991 4.527 -0.000 0.000 0.311 134 F C -1.038 174.851 175.800 0.149 0.000 1.141 134 F CA -2.061 56.018 58.000 0.132 0.000 0.939 134 F CB 0.084 39.053 39.000 -0.050 0.000 1.325 134 F HN -0.396 nan 8.300 nan 0.000 0.453 135 D N 1.049 121.714 120.400 0.442 0.000 2.312 135 D HA 0.173 4.813 4.640 -0.000 0.000 0.248 135 D C -0.378 176.211 176.300 0.482 0.000 1.086 135 D CA -0.208 53.985 54.000 0.322 0.000 0.948 135 D CB 1.185 42.124 40.800 0.232 0.000 1.162 135 D HN 0.622 nan 8.370 nan 0.000 0.446 136 E N 0.297 120.683 120.200 0.310 0.000 2.604 136 E HA 0.086 4.436 4.350 -0.000 0.000 0.267 136 E C -0.444 176.353 176.600 0.328 0.000 0.970 136 E CA 0.860 57.419 56.400 0.266 0.000 0.956 136 E CB 0.187 29.964 29.700 0.129 0.000 0.939 136 E HN 0.273 nan 8.360 nan 0.000 0.465 137 F N -0.542 119.490 119.950 0.137 0.000 2.654 137 F HA 0.388 4.915 4.527 0.000 0.000 0.308 137 F C -0.758 175.063 175.800 0.035 0.000 1.108 137 F CA -1.298 56.738 58.000 0.059 0.000 0.957 137 F CB 1.041 40.047 39.000 0.010 0.000 1.309 137 F HN 0.056 nan 8.300 nan 0.000 0.446 138 E N 1.890 122.199 120.200 0.181 0.000 2.338 138 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 138 E C 0.494 177.143 176.600 0.083 0.000 1.029 138 E CA 1.016 57.447 56.400 0.051 0.000 0.872 138 E CB 0.999 30.736 29.700 0.063 0.000 1.015 138 E HN 1.206 nan 8.360 nan 0.000 0.417 139 G N 1.626 110.396 108.800 -0.050 0.000 2.592 139 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.684 139 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.684 139 G C -1.309 173.529 174.900 -0.104 0.000 1.291 139 G CA -0.325 44.724 45.100 -0.085 0.000 0.891 139 G HN 0.612 nan 8.290 nan 0.000 0.544 140 Y N -2.925 117.182 120.300 -0.321 0.000 2.725 140 Y HA 0.818 5.368 4.550 0.000 0.000 0.333 140 Y C -1.386 174.225 175.900 -0.481 0.000 1.242 140 Y CA -2.386 55.568 58.100 -0.244 0.000 1.059 140 Y CB 0.886 39.264 38.460 -0.137 0.000 1.306 140 Y HN 0.925 nan 8.280 nan 0.000 0.454 141 F N 2.238 122.287 119.950 0.164 0.000 2.562 141 F HA 0.642 5.169 4.527 -0.000 0.000 0.319 141 F C -2.583 173.303 175.800 0.144 0.000 1.154 141 F CA -2.055 55.959 58.000 0.024 0.000 0.931 141 F CB 2.018 41.003 39.000 -0.025 0.000 1.198 141 F HN 0.284 nan 8.300 nan 0.000 0.444 142 P HA 0.484 nan 4.420 nan 0.000 0.278 142 P C -1.040 176.357 177.300 0.162 0.000 1.238 142 P CA -0.206 63.030 63.100 0.226 0.000 0.794 142 P CB 1.771 33.587 31.700 0.194 0.000 0.955 143 L N 1.048 122.345 121.223 0.123 0.000 2.257 143 L HA 0.670 5.010 4.340 -0.000 0.000 0.257 143 L C 0.163 177.135 176.870 0.170 0.000 1.033 143 L CA -1.043 53.869 54.840 0.120 0.000 0.835 143 L CB 1.976 44.041 42.059 0.010 0.000 1.398 143 L HN 0.327 nan 8.230 nan 0.000 0.429 144 K N 1.104 121.641 120.400 0.229 0.000 2.507 144 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 144 K C -1.668 175.061 176.600 0.215 0.000 0.943 144 K CA -0.710 55.690 56.287 0.189 0.000 0.794 144 K CB 2.158 34.723 32.500 0.109 0.000 1.188 144 K HN 0.425 nan 8.250 nan 0.000 0.428 145 L N 6.379 127.669 121.223 0.111 0.000 2.369 145 L HA 0.219 4.559 4.340 -0.000 0.000 0.279 145 L C 0.053 176.837 176.870 -0.143 0.000 1.108 145 L CA 0.302 55.037 54.840 -0.175 0.000 0.852 145 L CB 0.456 42.388 42.059 -0.211 0.000 1.169 145 L HN 0.875 nan 8.230 nan 0.000 0.452 146 L N 3.166 124.278 121.223 -0.185 0.000 2.253 146 L HA 0.324 4.664 4.340 -0.000 0.000 0.205 146 L C 0.653 177.436 176.870 -0.145 0.000 1.078 146 L CA 0.287 55.057 54.840 -0.116 0.000 0.805 146 L CB 0.013 42.029 42.059 -0.072 0.000 0.963 146 L HN 0.696 nan 8.230 nan 0.000 0.459 147 E N 0.765 120.827 120.200 -0.229 0.000 2.375 147 E HA 0.430 4.780 4.350 -0.000 0.000 0.280 147 E C -1.486 174.961 176.600 -0.255 0.000 0.972 147 E CA -0.590 55.693 56.400 -0.195 0.000 0.782 147 E CB 2.081 31.685 29.700 -0.160 0.000 1.229 147 E HN 0.084 nan 8.360 nan 0.000 0.439 148 M N 2.619 122.124 119.600 -0.159 0.000 2.386 148 M HA 0.664 5.143 4.480 -0.000 0.000 0.293 148 M C -1.456 174.819 176.300 -0.041 0.000 1.120 148 M CA -0.821 54.398 55.300 -0.135 0.000 0.909 148 M CB 2.629 35.158 32.600 -0.118 0.000 1.661 148 M HN 0.484 nan 8.290 nan 0.000 0.452 149 R N 1.954 122.463 120.500 0.016 0.000 2.535 149 R HA 0.458 4.798 4.340 -0.000 0.000 0.274 149 R C -1.622 174.725 176.300 0.079 0.000 1.090 149 R CA -0.647 55.489 56.100 0.061 0.000 0.930 149 R CB 2.471 32.839 30.300 0.113 0.000 1.223 149 R HN 0.993 nan 8.270 nan 0.000 0.441 150 R N 4.878 125.407 120.500 0.048 0.000 2.298 150 R HA 0.198 4.538 4.340 -0.000 0.000 0.310 150 R C 0.232 176.562 176.300 0.049 0.000 1.068 150 R CA -0.087 56.042 56.100 0.048 0.000 0.957 150 R CB 0.677 30.994 30.300 0.030 0.000 1.003 150 R HN 0.687 nan 8.270 nan 0.000 0.454 151 L N 3.130 124.388 121.223 0.058 0.000 2.513 151 L HA 0.119 4.459 4.340 -0.000 0.000 0.222 151 L C -0.101 176.795 176.870 0.042 0.000 1.096 151 L CA 0.080 54.943 54.840 0.039 0.000 0.857 151 L CB -0.262 41.816 42.059 0.033 0.000 1.026 151 L HN 0.709 nan 8.230 nan 0.000 0.469 152 N N -2.995 115.734 118.700 0.048 0.000 3.179 152 N HA 0.011 4.751 4.740 -0.000 0.000 0.250 152 N C 0.092 175.624 175.510 0.038 0.000 1.507 152 N CA -0.764 52.316 53.050 0.050 0.000 0.883 152 N CB 0.670 39.199 38.487 0.070 0.000 1.435 152 N HN -0.130 nan 8.380 nan 0.000 0.532 153 E N -0.382 119.838 120.200 0.033 0.000 2.106 153 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 153 E C 1.450 178.058 176.600 0.013 0.000 0.984 153 E CA 0.825 57.237 56.400 0.020 0.000 0.806 153 E CB 0.098 29.808 29.700 0.017 0.000 0.750 153 E HN 0.507 nan 8.360 nan 0.000 0.458 154 R N -1.006 119.504 120.500 0.016 0.000 2.148 154 R HA -0.083 4.257 4.340 -0.000 0.000 0.227 154 R C 0.878 177.173 176.300 -0.008 0.000 1.103 154 R CA 1.206 57.305 56.100 -0.003 0.000 0.983 154 R CB 0.145 30.442 30.300 -0.006 0.000 0.874 154 R HN 0.306 nan 8.270 nan 0.000 0.451 155 G N -0.429 108.380 108.800 0.014 0.000 2.155 155 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.130 155 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.130 155 G C -0.139 174.784 174.900 0.039 0.000 1.027 155 G CA -0.082 45.028 45.100 0.016 0.000 0.705 155 G HN 0.267 nan 8.290 nan 0.000 0.496 156 T N 1.658 116.250 114.554 0.063 0.000 2.867 156 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 156 T C 0.547 175.306 174.700 0.098 0.000 0.989 156 T CA 0.562 62.721 62.100 0.098 0.000 1.159 156 T CB 0.803 69.739 68.868 0.113 0.000 0.928 156 T HN 0.298 nan 8.240 nan 0.000 0.538 157 L N 3.831 125.122 121.223 0.113 0.000 2.329 157 L HA 0.593 4.933 4.340 -0.000 0.000 0.279 157 L C -0.611 176.366 176.870 0.179 0.000 1.014 157 L CA -0.991 53.917 54.840 0.113 0.000 0.814 157 L CB 1.421 43.521 42.059 0.068 0.000 1.257 157 L HN 0.553 nan 8.230 nan 0.000 0.424 158 F N 4.703 124.652 119.950 -0.001 0.000 2.426 158 F HA 0.619 5.146 4.527 -0.000 0.000 0.348 158 F C -1.069 174.699 175.800 -0.053 0.000 1.124 158 F CA -0.624 57.367 58.000 -0.015 0.000 1.008 158 F CB 0.868 39.843 39.000 -0.041 0.000 1.139 158 F HN 0.163 nan 8.300 nan 0.000 0.452 159 L N 5.594 126.459 121.223 -0.597 0.000 2.346 159 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 159 L C -0.862 175.531 176.870 -0.796 0.000 1.007 159 L CA -1.031 53.454 54.840 -0.592 0.000 0.818 159 L CB 2.214 44.097 42.059 -0.292 0.000 1.284 159 L HN 0.502 nan 8.230 nan 0.000 0.424 160 K N 1.961 121.934 120.400 -0.711 0.000 2.502 160 K HA 0.532 4.852 4.320 -0.000 0.000 0.254 160 K C -1.772 174.637 176.600 -0.317 0.000 0.947 160 K CA -0.403 55.611 56.287 -0.455 0.000 0.834 160 K CB 1.157 33.353 32.500 -0.506 0.000 1.112 160 K HN 0.296 nan 8.250 nan 0.000 0.427 161 Y N 0.392 120.694 120.300 0.003 0.000 2.468 161 Y HA 0.410 4.960 4.550 -0.000 0.000 0.342 161 Y C 0.340 176.265 175.900 0.041 0.000 1.021 161 Y CA -0.701 57.410 58.100 0.017 0.000 1.079 161 Y CB 2.323 40.791 38.460 0.013 0.000 1.226 161 Y HN 0.397 nan 8.280 nan 0.000 0.460 162 S N 1.114 116.937 115.700 0.206 0.000 2.509 162 S HA 0.660 5.130 4.470 -0.000 0.000 0.297 162 S C -1.110 173.546 174.600 0.094 0.000 1.118 162 S CA -0.611 57.660 58.200 0.117 0.000 1.074 162 S CB 0.667 63.920 63.200 0.088 0.000 1.038 162 S HN 0.413 nan 8.310 nan 0.000 0.498 163 V N 5.156 125.088 119.914 0.030 0.000 2.465 163 V HA 0.403 4.523 4.120 -0.000 0.000 0.279 163 V C 0.437 176.566 176.094 0.057 0.000 1.045 163 V CA -0.492 61.821 62.300 0.023 0.000 0.938 163 V CB 1.219 32.999 31.823 -0.072 0.000 0.986 163 V HN 0.840 nan 8.190 nan 0.000 0.467 164 E N 0.000 120.252 120.200 0.086 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 164 E CA 0.000 56.442 56.400 0.070 0.000 0.976 164 E CB 0.000 29.745 29.700 0.075 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440