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 3l2y_1_D DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 2 T N 0.673 115.234 114.554 0.010 0.000 2.867 2 T HA 0.377 4.727 4.350 0.000 0.000 0.282 2 T C -0.539 174.127 174.700 -0.058 0.000 1.000 2 T CA -0.627 61.475 62.100 0.004 0.000 1.042 2 T CB 1.040 69.970 68.868 0.102 0.000 0.973 2 T HN 0.328 nan 8.240 nan 0.000 0.465 3 D N 3.046 123.401 120.400 -0.075 0.000 2.393 3 D HA 0.125 4.765 4.640 0.000 0.000 0.232 3 D C 0.639 176.823 176.300 -0.193 0.000 1.192 3 D CA -0.464 53.468 54.000 -0.113 0.000 0.882 3 D CB 0.560 41.323 40.800 -0.063 0.000 1.038 3 D HN 0.256 nan 8.370 nan 0.000 0.499 4 M N 1.463 120.818 119.600 -0.408 0.000 2.563 4 M HA 0.046 4.526 4.480 0.000 0.000 0.231 4 M C 0.560 176.718 176.300 -0.237 0.000 1.136 4 M CA -0.036 54.896 55.300 -0.614 0.000 1.026 4 M CB -0.952 30.677 32.600 -1.620 0.000 1.597 4 M HN 0.136 nan 8.290 nan 0.000 0.495 5 S N 1.812 117.487 115.700 -0.042 0.000 2.702 5 S HA -0.046 4.424 4.470 0.000 0.000 0.314 5 S C 1.256 175.932 174.600 0.127 0.000 1.244 5 S CA 0.543 58.831 58.200 0.145 0.000 1.058 5 S CB 0.102 63.343 63.200 0.068 0.000 0.783 5 S HN 0.528 nan 8.310 nan 0.000 0.503 6 R N 0.952 121.570 120.500 0.196 0.000 3.954 6 R HA -0.161 4.179 4.340 0.000 0.000 0.422 6 R C -0.951 175.366 176.300 0.028 0.000 1.091 6 R CA 1.727 57.874 56.100 0.079 0.000 1.168 6 R CB -2.006 28.308 30.300 0.023 0.000 1.752 6 R HN 0.710 nan 8.270 nan 0.000 0.547 7 K N -0.785 119.684 120.400 0.115 0.000 2.350 7 K HA 0.870 5.190 4.320 0.000 0.000 0.241 7 K C -0.867 175.815 176.600 0.136 0.000 0.994 7 K CA -0.493 55.806 56.287 0.020 0.000 0.839 7 K CB 2.134 34.586 32.500 -0.080 0.000 1.244 7 K HN 0.168 nan 8.250 nan 0.000 0.443 8 A N 1.033 123.840 122.820 -0.021 0.000 2.556 8 A HA 0.706 5.026 4.320 0.000 0.000 0.294 8 A C -1.618 175.936 177.584 -0.050 0.000 1.091 8 A CA -0.714 51.362 52.037 0.065 0.000 0.704 8 A CB 0.602 19.597 19.000 -0.007 0.000 1.300 8 A HN 0.483 nan 8.150 nan 0.000 0.406 9 F N 0.649 120.754 119.950 0.258 0.000 2.396 9 F HA 0.512 5.039 4.527 0.000 0.000 0.343 9 F C 0.336 176.130 175.800 -0.011 0.000 1.104 9 F CA -0.360 57.665 58.000 0.041 0.000 1.161 9 F CB 1.714 40.735 39.000 0.035 0.000 1.146 9 F HN 0.220 nan 8.300 nan 0.000 0.522 10 V N 4.486 124.413 119.914 0.022 0.000 2.448 10 V HA 0.358 4.478 4.120 0.000 0.000 0.295 10 V C -0.751 175.240 176.094 -0.171 0.000 1.025 10 V CA -0.891 61.436 62.300 0.045 0.000 0.859 10 V CB 1.272 33.173 31.823 0.130 0.000 0.988 10 V HN 0.471 nan 8.190 nan 0.000 0.431 11 F N 5.713 125.770 119.950 0.177 0.000 2.359 11 F HA 0.417 4.944 4.527 0.000 0.000 0.370 11 F C -1.760 174.103 175.800 0.105 0.000 1.077 11 F CA -2.013 56.060 58.000 0.121 0.000 1.136 11 F CB 1.443 40.485 39.000 0.070 0.000 1.387 11 F HN 0.372 nan 8.300 nan 0.000 0.468 12 P HA -0.088 nan 4.420 nan 0.000 0.219 12 P C -0.496 176.875 177.300 0.119 0.000 1.150 12 P CA 1.209 64.404 63.100 0.160 0.000 0.814 12 P CB 0.222 32.020 31.700 0.163 0.000 0.787 13 K N -1.096 119.386 120.400 0.137 0.000 2.482 13 K HA 0.411 4.731 4.320 0.000 0.000 0.257 13 K C -0.690 175.966 176.600 0.092 0.000 0.969 13 K CA -1.081 55.261 56.287 0.093 0.000 0.842 13 K CB 1.588 34.134 32.500 0.076 0.000 1.359 13 K HN -0.271 nan 8.250 nan 0.000 0.441 14 E N 1.414 121.651 120.200 0.062 0.000 2.465 14 E HA 0.032 4.382 4.350 0.000 0.000 0.260 14 E C -0.846 175.792 176.600 0.064 0.000 0.980 14 E CA 0.300 56.732 56.400 0.053 0.000 0.927 14 E CB 0.480 30.205 29.700 0.042 0.000 0.934 14 E HN 0.672 nan 8.360 nan 0.000 0.459 15 S N 2.652 118.390 115.700 0.063 0.000 2.643 15 S HA 0.240 4.710 4.470 0.000 0.000 0.270 15 S C -0.353 174.290 174.600 0.072 0.000 1.166 15 S CA -0.735 57.509 58.200 0.074 0.000 0.815 15 S CB 1.533 64.787 63.200 0.089 0.000 1.139 15 S HN 0.517 nan 8.310 nan 0.000 0.472 16 D N -0.916 119.543 120.400 0.098 0.000 2.474 16 D HA 0.326 4.966 4.640 0.000 0.000 0.213 16 D C 0.836 177.259 176.300 0.204 0.000 1.120 16 D CA 0.605 54.687 54.000 0.137 0.000 0.836 16 D CB 0.694 41.570 40.800 0.127 0.000 1.019 16 D HN 0.595 nan 8.370 nan 0.000 0.507 17 T N -1.702 112.954 114.554 0.170 0.000 3.009 17 T HA 0.206 4.556 4.350 0.000 0.000 0.267 17 T C 0.281 175.108 174.700 0.211 0.000 0.942 17 T CA -0.236 62.002 62.100 0.229 0.000 0.883 17 T CB 0.754 69.712 68.868 0.150 0.000 1.192 17 T HN -0.162 nan 8.240 nan 0.000 0.524 18 S N 2.687 118.474 115.700 0.145 0.000 2.457 18 S HA 0.713 5.183 4.470 0.000 0.000 0.289 18 S C -0.913 173.818 174.600 0.219 0.000 1.163 18 S CA -0.756 57.520 58.200 0.126 0.000 1.078 18 S CB 0.335 63.638 63.200 0.173 0.000 0.987 18 S HN 0.574 nan 8.310 nan 0.000 0.482 19 Y N -0.689 119.637 120.300 0.042 0.000 2.741 19 Y HA 0.699 5.249 4.550 0.000 0.000 0.339 19 Y C -1.919 173.976 175.900 -0.009 0.000 1.226 19 Y CA -1.419 56.687 58.100 0.010 0.000 1.072 19 Y CB 0.509 38.767 38.460 -0.338 0.000 1.331 19 Y HN 0.278 nan 8.280 nan 0.000 0.453 20 V N 1.737 121.720 119.914 0.116 0.000 2.540 20 V HA 0.610 4.730 4.120 0.000 0.000 0.302 20 V C -0.618 175.535 176.094 0.098 0.000 1.035 20 V CA -0.652 61.592 62.300 -0.093 0.000 0.873 20 V CB 1.704 33.258 31.823 -0.448 0.000 0.992 20 V HN 0.815 nan 8.190 nan 0.000 0.428 21 S N 4.607 120.370 115.700 0.105 0.000 2.433 21 S HA 0.678 5.148 4.470 0.000 0.000 0.310 21 S C -0.819 173.849 174.600 0.112 0.000 1.097 21 S CA -0.503 57.772 58.200 0.124 0.000 1.103 21 S CB 0.440 63.730 63.200 0.151 0.000 0.992 21 S HN 0.440 nan 8.310 nan 0.000 0.469 22 L N 5.639 126.919 121.223 0.095 0.000 2.289 22 L HA 0.540 4.880 4.340 0.000 0.000 0.285 22 L C 0.052 176.978 176.870 0.093 0.000 1.049 22 L CA -0.084 54.846 54.840 0.149 0.000 0.804 22 L CB 1.228 43.406 42.059 0.198 0.000 1.195 22 L HN 0.527 nan 8.230 nan 0.000 0.428 23 K N 3.368 123.834 120.400 0.111 0.000 2.265 23 K HA 0.713 5.033 4.320 0.000 0.000 0.267 23 K C -0.623 176.031 176.600 0.090 0.000 0.994 23 K CA -0.372 55.959 56.287 0.074 0.000 0.860 23 K CB 1.803 34.338 32.500 0.059 0.000 1.099 23 K HN 0.593 nan 8.250 nan 0.000 0.448 24 A N 4.074 126.943 122.820 0.081 0.000 2.288 24 A HA 0.522 4.842 4.320 0.000 0.000 0.320 24 A C -1.963 175.675 177.584 0.089 0.000 1.217 24 A CA -1.373 50.726 52.037 0.103 0.000 0.840 24 A CB 0.605 19.687 19.000 0.137 0.000 1.179 24 A HN 0.373 nan 8.150 nan 0.000 0.504 25 P HA 0.106 nan 4.420 nan 0.000 0.259 25 P C -0.166 177.186 177.300 0.086 0.000 1.480 25 P CA -0.229 62.916 63.100 0.076 0.000 0.842 25 P CB -0.240 31.501 31.700 0.068 0.000 1.513 26 L N 0.291 121.576 121.223 0.103 0.000 2.456 26 L HA 0.120 4.460 4.340 0.000 0.000 0.272 26 L C 1.499 178.432 176.870 0.105 0.000 1.189 26 L CA 1.081 55.993 54.840 0.121 0.000 0.846 26 L CB 0.249 42.401 42.059 0.156 0.000 1.111 26 L HN -0.035 nan 8.230 nan 0.000 0.475 27 T N 2.556 117.173 114.554 0.105 0.000 3.272 27 T HA 0.182 4.532 4.350 0.000 0.000 0.247 27 T C 0.518 175.275 174.700 0.095 0.000 0.990 27 T CA -0.138 62.016 62.100 0.089 0.000 1.213 27 T CB 0.169 69.081 68.868 0.074 0.000 1.124 27 T HN 0.386 nan 8.240 nan 0.000 0.401 28 K N 2.939 123.401 120.400 0.104 0.000 2.448 28 K HA 0.272 4.592 4.320 0.000 0.000 0.278 28 K C -2.500 174.178 176.600 0.131 0.000 1.009 28 K CA -1.509 54.843 56.287 0.108 0.000 0.995 28 K CB 0.569 33.137 32.500 0.114 0.000 0.917 28 K HN 0.345 nan 8.250 nan 0.000 0.481 29 P HA 0.032 nan 4.420 nan 0.000 0.269 29 P C -0.511 176.900 177.300 0.185 0.000 1.215 29 P CA -0.387 62.797 63.100 0.140 0.000 0.780 29 P CB 0.400 32.158 31.700 0.098 0.000 0.898 30 L N 3.431 124.799 121.223 0.242 0.000 2.276 30 L HA 0.238 4.578 4.340 0.000 0.000 0.286 30 L C 1.373 178.500 176.870 0.428 0.000 1.061 30 L CA 0.597 55.638 54.840 0.335 0.000 0.807 30 L CB 0.455 42.746 42.059 0.386 0.000 1.177 30 L HN 0.340 nan 8.230 nan 0.000 0.429 31 K N 2.296 122.905 120.400 0.348 0.000 2.374 31 K HA 0.599 4.920 4.320 0.000 0.000 0.202 31 K C -0.311 176.333 176.600 0.074 0.000 1.040 31 K CA 0.044 56.483 56.287 0.252 0.000 1.085 31 K CB 0.912 33.486 32.500 0.123 0.000 0.873 31 K HN 0.674 nan 8.250 nan 0.000 0.539 32 A N 1.132 124.119 122.820 0.277 0.000 2.590 32 A HA 0.616 4.936 4.320 0.000 0.000 0.294 32 A C -1.747 176.099 177.584 0.436 0.000 1.046 32 A CA -0.898 51.231 52.037 0.154 0.000 0.684 32 A CB 0.783 19.797 19.000 0.024 0.000 1.279 32 A HN 0.178 nan 8.150 nan 0.000 0.415 33 F N -1.558 118.571 119.950 0.300 0.000 2.719 33 F HA 0.852 5.379 4.527 0.000 0.000 0.309 33 F C -0.812 175.058 175.800 0.116 0.000 1.138 33 F CA -0.598 57.532 58.000 0.216 0.000 0.943 33 F CB 1.184 40.325 39.000 0.235 0.000 1.304 33 F HN 0.523 nan 8.300 nan 0.000 0.445 34 T N 2.021 116.774 114.554 0.331 0.000 2.886 34 T HA 0.695 5.045 4.350 0.000 0.000 0.292 34 T C -1.454 173.447 174.700 0.334 0.000 1.012 34 T CA -0.705 61.484 62.100 0.148 0.000 0.982 34 T CB 1.938 70.650 68.868 -0.260 0.000 1.018 34 T HN 0.641 nan 8.240 nan 0.000 0.451 35 V N 2.205 122.210 119.914 0.152 0.000 2.531 35 V HA 0.526 4.646 4.120 0.000 0.000 0.301 35 V C -0.433 175.566 176.094 -0.158 0.000 1.034 35 V CA -0.700 61.578 62.300 -0.035 0.000 0.865 35 V CB 1.549 33.169 31.823 -0.337 0.000 0.995 35 V HN 1.072 nan 8.190 nan 0.000 0.424 36 c N 6.160 124.709 118.600 -0.085 0.000 2.561 36 c HA 0.982 5.552 4.570 0.000 0.000 0.319 36 c C -0.452 173.487 174.090 -0.252 0.000 1.198 36 c CA -0.704 55.489 56.329 -0.228 0.000 1.665 36 c CB 0.977 43.438 42.510 -0.082 0.000 2.258 36 c HN 0.890 nan 8.230 nan 0.000 0.493 37 L N 0.345 121.306 121.223 -0.436 0.000 2.869 37 L HA 0.622 4.962 4.340 0.000 0.000 0.265 37 L C -1.185 175.440 176.870 -0.409 0.000 1.011 37 L CA -0.547 54.115 54.840 -0.297 0.000 0.913 37 L CB 0.919 42.905 42.059 -0.121 0.000 1.490 37 L HN 0.680 nan 8.230 nan 0.000 0.410 38 H N 0.278 119.157 119.070 -0.319 0.000 2.492 38 H HA 0.874 5.430 4.556 0.000 0.000 0.345 38 H C -1.247 173.857 175.328 -0.375 0.000 1.136 38 H CA 0.133 55.813 56.048 -0.613 0.000 1.202 38 H CB 1.793 30.681 29.762 -1.456 0.000 1.524 38 H HN 0.709 nan 8.280 nan 0.000 0.506 39 F N 1.090 120.864 119.950 -0.294 0.000 2.662 39 F HA 0.534 5.061 4.527 0.000 0.000 0.312 39 F C -2.359 173.547 175.800 0.177 0.000 1.113 39 F CA -1.154 56.856 58.000 0.016 0.000 0.951 39 F CB 1.455 40.531 39.000 0.127 0.000 1.344 39 F HN 0.422 nan 8.300 nan 0.000 0.462 40 Y N 1.401 121.830 120.300 0.216 0.000 2.298 40 Y HA 0.598 5.148 4.550 0.000 0.000 0.322 40 Y C -1.265 174.722 175.900 0.146 0.000 1.138 40 Y CA -0.985 57.176 58.100 0.101 0.000 1.127 40 Y CB 1.339 39.977 38.460 0.297 0.000 1.178 40 Y HN 1.102 nan 8.280 nan 0.000 0.428 41 T N 3.642 118.277 114.554 0.134 0.000 2.868 41 T HA 0.426 4.777 4.350 0.000 0.000 0.306 41 T C -0.275 174.322 174.700 -0.172 0.000 1.224 41 T CA -0.435 61.581 62.100 -0.140 0.000 1.012 41 T CB 1.587 70.288 68.868 -0.278 0.000 1.221 41 T HN 0.681 nan 8.240 nan 0.000 0.499 42 E N 1.759 121.837 120.200 -0.204 0.000 2.501 42 E HA 0.143 4.493 4.350 0.000 0.000 0.200 42 E C 0.993 177.523 176.600 -0.117 0.000 1.016 42 E CA -0.102 56.219 56.400 -0.132 0.000 0.921 42 E CB 0.305 29.939 29.700 -0.110 0.000 1.034 42 E HN 0.299 nan 8.360 nan 0.000 0.468 43 L N 0.546 121.650 121.223 -0.198 0.000 2.376 43 L HA -0.061 4.279 4.340 0.000 0.000 0.219 43 L C 2.041 178.933 176.870 0.037 0.000 1.133 43 L CA 1.312 56.084 54.840 -0.114 0.000 0.816 43 L CB -0.453 41.462 42.059 -0.239 0.000 0.933 43 L HN 0.014 nan 8.230 nan 0.000 0.449 44 S N -0.553 115.127 115.700 -0.033 0.000 2.402 44 S HA -0.210 4.260 4.470 0.000 0.000 0.233 44 S C 2.115 176.822 174.600 0.177 0.000 1.030 44 S CA 1.461 59.633 58.200 -0.047 0.000 1.003 44 S CB -0.404 62.512 63.200 -0.472 0.000 0.813 44 S HN 0.697 nan 8.310 nan 0.000 0.477 45 S N 1.252 117.009 115.700 0.095 0.000 2.436 45 S HA -0.074 4.396 4.470 0.000 0.000 0.228 45 S C 1.887 176.558 174.600 0.118 0.000 1.014 45 S CA 1.297 59.562 58.200 0.108 0.000 0.950 45 S CB -0.639 62.597 63.200 0.061 0.000 0.784 45 S HN 0.715 nan 8.310 nan 0.000 0.504 46 T N -0.520 114.103 114.554 0.115 0.000 3.018 46 T HA 0.374 4.724 4.350 0.000 0.000 0.246 46 T C 0.521 175.296 174.700 0.126 0.000 1.026 46 T CA -0.062 62.098 62.100 0.100 0.000 1.081 46 T CB -0.031 68.876 68.868 0.065 0.000 0.970 46 T HN 0.761 nan 8.240 nan 0.000 0.475 47 R N -0.740 119.868 120.500 0.179 0.000 2.764 47 R HA 0.647 4.987 4.340 0.000 0.000 0.276 47 R C -0.351 176.125 176.300 0.295 0.000 1.021 47 R CA -0.896 55.321 56.100 0.196 0.000 0.870 47 R CB 0.268 30.659 30.300 0.151 0.000 1.293 47 R HN 0.092 nan 8.270 nan 0.000 0.469 48 G N -0.370 108.569 108.800 0.232 0.000 2.528 48 G HA2 0.591 4.551 3.960 0.000 0.000 0.289 48 G HA3 0.591 4.551 3.960 0.000 0.000 0.289 48 G C -1.302 173.618 174.900 0.034 0.000 1.192 48 G CA -0.505 44.670 45.100 0.125 0.000 0.921 48 G HN 0.697 nan 8.290 nan 0.000 0.512 49 Y N -1.978 117.972 120.300 -0.583 0.000 2.641 49 Y HA 0.672 5.222 4.550 0.000 0.000 0.333 49 Y C -0.339 174.997 175.900 -0.940 0.000 1.174 49 Y CA -1.462 56.314 58.100 -0.540 0.000 1.057 49 Y CB 1.074 39.384 38.460 -0.250 0.000 1.322 49 Y HN 0.626 nan 8.280 nan 0.000 0.457 50 S N 1.654 117.238 115.700 -0.194 0.000 2.499 50 S HA 0.487 4.957 4.470 0.000 0.000 0.279 50 S C 0.189 174.803 174.600 0.023 0.000 1.219 50 S CA -0.514 57.697 58.200 0.019 0.000 1.062 50 S CB 0.220 63.545 63.200 0.210 0.000 0.978 50 S HN 0.739 nan 8.310 nan 0.000 0.489 51 I N 3.264 123.858 120.570 0.040 0.000 2.628 51 I HA 0.319 4.489 4.170 0.000 0.000 0.255 51 I C -0.014 176.207 176.117 0.172 0.000 1.119 51 I CA 0.359 61.661 61.300 0.003 0.000 1.448 51 I CB 0.214 38.139 38.000 -0.125 0.000 1.133 51 I HN 0.634 nan 8.210 nan 0.000 0.438 52 F N 0.580 120.571 119.950 0.068 0.000 2.787 52 F HA 0.433 4.960 4.527 0.000 0.000 0.340 52 F C -0.581 175.290 175.800 0.118 0.000 1.232 52 F CA -0.613 57.445 58.000 0.097 0.000 1.051 52 F CB 1.512 40.581 39.000 0.116 0.000 1.330 52 F HN -0.359 nan 8.300 nan 0.000 0.522 53 S N 5.992 121.526 115.700 -0.277 0.000 2.456 53 S HA 0.481 4.951 4.470 0.000 0.000 0.316 53 S C -1.846 172.581 174.600 -0.288 0.000 1.089 53 S CA -0.294 57.806 58.200 -0.167 0.000 1.101 53 S CB 0.532 63.681 63.200 -0.086 0.000 0.995 53 S HN 0.594 nan 8.310 nan 0.000 0.468 54 Y N 4.459 124.599 120.300 -0.268 0.000 2.363 54 Y HA 0.660 5.210 4.550 0.000 0.000 0.325 54 Y C -0.385 175.446 175.900 -0.116 0.000 0.984 54 Y CA -0.588 57.376 58.100 -0.227 0.000 1.248 54 Y CB 0.806 39.190 38.460 -0.125 0.000 1.116 54 Y HN 0.799 nan 8.280 nan 0.000 0.470 55 A N 3.958 126.684 122.820 -0.157 0.000 2.356 55 A HA 0.865 5.185 4.320 0.000 0.000 0.323 55 A C -0.557 177.063 177.584 0.061 0.000 1.119 55 A CA -0.580 51.440 52.037 -0.028 0.000 0.790 55 A CB 1.385 20.339 19.000 -0.076 0.000 1.273 55 A HN 0.624 nan 8.150 nan 0.000 0.452 56 T N 0.599 115.288 114.554 0.224 0.000 2.942 56 T HA 0.312 4.662 4.350 0.000 0.000 0.289 56 T C 1.007 175.873 174.700 0.278 0.000 1.044 56 T CA -0.736 61.537 62.100 0.289 0.000 1.023 56 T CB 1.381 70.356 68.868 0.177 0.000 1.123 56 T HN 0.604 nan 8.240 nan 0.000 0.512 57 K N 1.109 121.495 120.400 -0.023 0.000 2.152 57 K HA -0.066 4.254 4.320 0.000 0.000 0.206 57 K C 1.886 178.465 176.600 -0.035 0.000 1.048 57 K CA 1.301 57.479 56.287 -0.181 0.000 0.933 57 K CB 0.035 32.313 32.500 -0.369 0.000 0.721 57 K HN 0.412 nan 8.250 nan 0.000 0.447 58 R N 0.220 120.721 120.500 0.001 0.000 2.173 58 R HA 0.011 4.351 4.340 0.000 0.000 0.208 58 R C 0.647 176.973 176.300 0.044 0.000 1.035 58 R CA 0.351 56.462 56.100 0.018 0.000 1.004 58 R CB 0.239 30.553 30.300 0.024 0.000 0.917 58 R HN 0.012 nan 8.270 nan 0.000 0.462 59 Q N 0.722 120.566 119.800 0.073 0.000 2.269 59 Q HA 0.038 4.378 4.340 0.000 0.000 0.263 59 Q C -0.535 175.506 176.000 0.067 0.000 0.983 59 Q CA -0.428 55.414 55.803 0.065 0.000 0.777 59 Q CB 1.519 30.309 28.738 0.087 0.000 1.273 59 Q HN 0.089 nan 8.270 nan 0.000 0.440 60 D N 2.274 122.693 120.400 0.031 0.000 2.224 60 D HA -0.090 4.550 4.640 0.000 0.000 0.205 60 D C -0.405 175.896 176.300 0.002 0.000 0.965 60 D CA 0.669 54.679 54.000 0.016 0.000 0.852 60 D CB 0.233 41.026 40.800 -0.011 0.000 0.947 60 D HN 0.394 nan 8.370 nan 0.000 0.494 61 N N 0.637 119.328 118.700 -0.015 0.000 2.908 61 N HA 0.087 4.827 4.740 0.000 0.000 0.316 61 N C 0.583 176.063 175.510 -0.049 0.000 1.619 61 N CA -0.190 52.836 53.050 -0.040 0.000 1.045 61 N CB 1.216 39.648 38.487 -0.093 0.000 1.357 61 N HN 0.161 nan 8.380 nan 0.000 0.501 62 E N 0.778 121.001 120.200 0.038 0.000 2.046 62 E HA 0.120 4.470 4.350 0.000 0.000 0.190 62 E C -0.215 176.317 176.600 -0.114 0.000 0.982 62 E CA 1.204 57.631 56.400 0.045 0.000 0.800 62 E CB 0.309 30.164 29.700 0.259 0.000 0.756 62 E HN 0.388 nan 8.360 nan 0.000 0.449 63 I N 0.975 121.504 120.570 -0.069 0.000 2.478 63 I HA 0.308 4.478 4.170 0.000 0.000 0.287 63 I C -1.443 174.698 176.117 0.039 0.000 1.042 63 I CA -1.078 60.118 61.300 -0.174 0.000 1.067 63 I CB 2.093 39.848 38.000 -0.409 0.000 1.233 63 I HN -0.021 nan 8.210 nan 0.000 0.431 64 L N 8.230 129.447 121.223 -0.009 0.000 2.441 64 L HA 0.595 4.935 4.340 0.000 0.000 0.270 64 L C -1.179 175.850 176.870 0.264 0.000 0.973 64 L CA -0.068 54.854 54.840 0.136 0.000 0.842 64 L CB 1.514 43.598 42.059 0.042 0.000 1.239 64 L HN 0.417 nan 8.230 nan 0.000 0.406 65 I N 5.319 126.151 120.570 0.437 0.000 2.315 65 I HA 0.429 4.599 4.170 0.000 0.000 0.291 65 I C -0.913 175.464 176.117 0.435 0.000 1.006 65 I CA -0.306 61.302 61.300 0.513 0.000 1.265 65 I CB 1.130 39.417 38.000 0.478 0.000 1.387 65 I HN 0.553 nan 8.210 nan 0.000 0.475 66 F N 6.640 126.720 119.950 0.217 0.000 2.619 66 F HA 0.435 4.962 4.527 0.000 0.000 0.308 66 F C -1.615 174.194 175.800 0.016 0.000 1.097 66 F CA -0.753 57.286 58.000 0.064 0.000 0.953 66 F CB 2.278 41.287 39.000 0.015 0.000 1.287 66 F HN 0.447 nan 8.300 nan 0.000 0.446 67 W N 6.175 126.929 121.300 -0.910 0.000 2.329 67 W HA 0.531 5.191 4.660 0.000 0.000 0.312 67 W C -1.239 174.897 176.519 -0.638 0.000 1.054 67 W CA -0.721 56.128 57.345 -0.826 0.000 1.245 67 W CB 1.668 30.258 29.460 -1.450 0.000 1.255 67 W HN 0.668 nan 8.180 nan 0.000 0.436 68 S N 5.296 120.607 115.700 -0.647 0.000 2.462 68 S HA 0.307 4.778 4.470 0.000 0.000 0.294 68 S C -0.276 174.023 174.600 -0.502 0.000 1.144 68 S CA -0.786 57.255 58.200 -0.266 0.000 1.088 68 S CB 2.136 65.323 63.200 -0.022 0.000 1.009 68 S HN 0.556 nan 8.310 nan 0.000 0.484 69 K N 1.524 121.845 120.400 -0.131 0.000 2.489 69 K HA -0.047 4.273 4.320 0.000 0.000 0.278 69 K C -0.409 176.150 176.600 -0.069 0.000 1.000 69 K CA 0.664 56.958 56.287 0.011 0.000 1.012 69 K CB -0.034 32.533 32.500 0.112 0.000 0.903 69 K HN 0.782 nan 8.250 nan 0.000 0.485 70 D N 1.909 122.315 120.400 0.010 0.000 3.059 70 D HA -0.237 4.403 4.640 0.000 0.000 0.220 70 D C 0.509 176.740 176.300 -0.114 0.000 1.169 70 D CA 1.468 55.464 54.000 -0.008 0.000 0.902 70 D CB -0.909 39.898 40.800 0.012 0.000 1.116 70 D HN 0.562 nan 8.370 nan 0.000 0.417 71 I N -1.819 118.579 120.570 -0.287 0.000 3.669 71 I HA 0.432 4.602 4.170 0.000 0.000 0.255 71 I C 1.545 177.369 176.117 -0.488 0.000 1.144 71 I CA 0.581 61.689 61.300 -0.321 0.000 1.447 71 I CB 0.561 38.382 38.000 -0.299 0.000 1.622 71 I HN 0.220 nan 8.210 nan 0.000 0.435 72 G N -0.181 108.026 108.800 -0.988 0.000 2.334 72 G HA2 0.041 4.001 3.960 0.000 0.000 0.249 72 G HA3 0.041 4.001 3.960 0.000 0.000 0.249 72 G C -1.758 172.436 174.900 -1.176 0.000 1.327 72 G CA -0.844 43.508 45.100 -1.247 0.000 0.979 72 G HN -0.033 nan 8.290 nan 0.000 0.471 73 Y N 1.153 121.238 120.300 -0.358 0.000 2.359 73 Y HA 0.551 5.101 4.550 0.000 0.000 0.330 73 Y C 1.079 176.903 175.900 -0.127 0.000 1.143 73 Y CA 0.537 58.546 58.100 -0.150 0.000 1.318 73 Y CB 1.710 40.037 38.460 -0.221 0.000 1.234 73 Y HN 0.618 nan 8.280 nan 0.000 0.522 74 S N 4.765 120.562 115.700 0.161 0.000 2.478 74 S HA 0.590 5.060 4.470 0.000 0.000 0.312 74 S C -1.398 173.406 174.600 0.340 0.000 1.094 74 S CA -0.597 57.701 58.200 0.163 0.000 1.081 74 S CB 0.342 63.602 63.200 0.100 0.000 1.007 74 S HN 0.457 nan 8.310 nan 0.000 0.475 75 F N 3.684 123.725 119.950 0.151 0.000 2.467 75 F HA 0.641 5.168 4.527 0.000 0.000 0.336 75 F C -0.426 175.444 175.800 0.116 0.000 1.123 75 F CA -0.249 57.890 58.000 0.232 0.000 0.964 75 F CB 1.949 41.181 39.000 0.388 0.000 1.136 75 F HN 0.609 nan 8.300 nan 0.000 0.447 76 T N 5.795 120.084 114.554 -0.441 0.000 2.841 76 T HA 0.622 4.972 4.350 0.000 0.000 0.285 76 T C -1.175 173.150 174.700 -0.624 0.000 0.991 76 T CA -0.602 61.243 62.100 -0.424 0.000 0.966 76 T CB 1.579 70.306 68.868 -0.235 0.000 0.962 76 T HN 0.325 nan 8.240 nan 0.000 0.438 77 V N 2.176 121.743 119.914 -0.579 0.000 2.531 77 V HA 0.668 4.788 4.120 0.000 0.000 0.301 77 V C 0.977 176.707 176.094 -0.607 0.000 1.034 77 V CA -0.416 61.513 62.300 -0.618 0.000 0.865 77 V CB 1.303 32.632 31.823 -0.823 0.000 0.995 77 V HN 1.212 nan 8.190 nan 0.000 0.424 78 G N 3.504 111.979 108.800 -0.541 0.000 2.283 78 G HA2 0.046 4.006 3.960 0.000 0.000 0.280 78 G HA3 0.046 4.006 3.960 0.000 0.000 0.280 78 G C 1.226 175.906 174.900 -0.367 0.000 1.029 78 G CA 0.989 45.735 45.100 -0.590 0.000 0.840 78 G HN 2.323 nan 8.290 nan 0.000 0.505 79 G N -2.225 106.421 108.800 -0.256 0.000 2.253 79 G HA2 -0.114 3.846 3.960 0.000 0.000 0.251 79 G HA3 -0.114 3.846 3.960 0.000 0.000 0.251 79 G C 0.566 175.352 174.900 -0.190 0.000 0.998 79 G CA 0.719 45.709 45.100 -0.183 0.000 0.621 79 G HN 1.748 nan 8.290 nan 0.000 0.524 80 S N 0.835 116.393 115.700 -0.237 0.000 2.499 80 S HA 0.539 5.009 4.470 0.000 0.000 0.279 80 S C -0.081 174.411 174.600 -0.181 0.000 1.219 80 S CA -0.301 57.787 58.200 -0.186 0.000 1.062 80 S CB 1.887 64.981 63.200 -0.176 0.000 0.978 80 S HN 0.510 nan 8.310 nan 0.000 0.489 81 E N 3.223 123.342 120.200 -0.136 0.000 2.183 81 E HA 0.601 4.951 4.350 0.000 0.000 0.271 81 E C -0.847 175.702 176.600 -0.085 0.000 0.919 81 E CA -0.714 55.617 56.400 -0.115 0.000 0.781 81 E CB 0.828 30.455 29.700 -0.121 0.000 1.140 81 E HN 0.687 nan 8.360 nan 0.000 0.402 82 I N 0.302 120.843 120.570 -0.049 0.000 2.892 82 I HA 0.512 4.682 4.170 0.000 0.000 0.306 82 I C -1.418 174.603 176.117 -0.161 0.000 1.078 82 I CA -1.319 59.913 61.300 -0.114 0.000 1.032 82 I CB 1.386 39.305 38.000 -0.134 0.000 1.229 82 I HN 0.311 nan 8.210 nan 0.000 0.435 83 L N 3.062 124.106 121.223 -0.300 0.000 2.334 83 L HA 0.533 4.873 4.340 0.000 0.000 0.273 83 L C -1.068 175.474 176.870 -0.547 0.000 1.013 83 L CA -0.070 54.596 54.840 -0.291 0.000 0.816 83 L CB 1.397 43.327 42.059 -0.215 0.000 1.278 83 L HN 0.435 nan 8.230 nan 0.000 0.431 84 F N 0.853 120.683 119.950 -0.201 0.000 2.434 84 F HA 0.383 4.910 4.527 0.000 0.000 0.367 84 F C 0.489 176.207 175.800 -0.138 0.000 1.093 84 F CA -0.878 56.999 58.000 -0.205 0.000 1.085 84 F CB 0.916 39.670 39.000 -0.411 0.000 1.322 84 F HN 0.397 nan 8.300 nan 0.000 0.452 85 E N 1.498 121.692 120.200 -0.011 0.000 2.442 85 E HA 0.258 4.608 4.350 0.000 0.000 0.262 85 E C -0.731 175.892 176.600 0.038 0.000 1.004 85 E CA 0.394 56.769 56.400 -0.042 0.000 0.928 85 E CB 0.725 30.399 29.700 -0.043 0.000 0.937 85 E HN 0.262 nan 8.360 nan 0.000 0.446 86 V N 5.898 125.815 119.914 0.005 0.000 2.445 86 V HA 0.310 4.430 4.120 0.000 0.000 0.283 86 V C -2.265 173.901 176.094 0.119 0.000 1.014 86 V CA -1.505 60.871 62.300 0.127 0.000 0.852 86 V CB 1.465 33.461 31.823 0.288 0.000 1.021 86 V HN 0.631 nan 8.190 nan 0.000 0.435 87 P HA 0.465 nan 4.420 nan 0.000 0.282 87 P C -0.111 177.253 177.300 0.108 0.000 1.259 87 P CA -0.438 62.714 63.100 0.087 0.000 0.826 87 P CB 0.507 32.239 31.700 0.053 0.000 1.064 88 E N -0.878 119.382 120.200 0.099 0.000 2.246 88 E HA -0.184 4.166 4.350 0.000 0.000 0.211 88 E C -0.830 175.832 176.600 0.103 0.000 1.278 88 E CA -0.099 56.354 56.400 0.087 0.000 0.694 88 E CB -2.054 27.684 29.700 0.065 0.000 1.166 88 E HN 0.115 nan 8.360 nan 0.000 0.370 89 V N 1.317 121.309 119.914 0.130 0.000 2.763 89 V HA 0.260 4.380 4.120 0.000 0.000 0.306 89 V C 0.584 176.714 176.094 0.060 0.000 1.059 89 V CA 1.150 63.514 62.300 0.107 0.000 1.138 89 V CB 1.573 33.445 31.823 0.083 0.000 0.940 89 V HN 0.592 nan 8.190 nan 0.000 0.489 90 T N 4.399 118.979 114.554 0.043 0.000 2.925 90 T HA 0.366 4.717 4.350 0.000 0.000 0.285 90 T C -0.559 174.156 174.700 0.025 0.000 1.021 90 T CA -0.258 61.862 62.100 0.033 0.000 1.042 90 T CB 1.513 70.400 68.868 0.031 0.000 1.037 90 T HN 0.866 nan 8.240 nan 0.000 0.481 91 V N 4.409 124.351 119.914 0.046 0.000 2.326 91 V HA 0.712 4.832 4.120 0.000 0.000 0.249 91 V C -0.101 176.052 176.094 0.098 0.000 1.114 91 V CA 0.538 62.896 62.300 0.097 0.000 1.028 91 V CB -1.182 30.703 31.823 0.104 0.000 1.170 91 V HN 1.083 nan 8.190 nan 0.000 0.494 92 A N 6.833 129.668 122.820 0.026 0.000 2.601 92 A HA 0.850 5.170 4.320 0.000 0.000 0.291 92 A C -3.204 174.074 177.584 -0.510 0.000 1.075 92 A CA -1.344 50.541 52.037 -0.254 0.000 0.671 92 A CB 1.452 20.361 19.000 -0.152 0.000 1.277 92 A HN 0.545 nan 8.150 nan 0.000 0.417 93 P HA 0.336 nan 4.420 nan 0.000 0.267 93 P C -0.759 176.334 177.300 -0.345 0.000 1.200 93 P CA 0.096 62.858 63.100 -0.565 0.000 0.772 93 P CB 0.558 32.098 31.700 -0.267 0.000 0.855 94 V N 3.166 122.784 119.914 -0.494 0.000 2.604 94 V HA 0.285 4.405 4.120 0.000 0.000 0.305 94 V C -0.124 175.725 176.094 -0.408 0.000 1.043 94 V CA -0.535 61.511 62.300 -0.423 0.000 0.888 94 V CB 1.640 33.116 31.823 -0.578 0.000 0.995 94 V HN 0.620 nan 8.190 nan 0.000 0.429 95 H N 5.770 124.598 119.070 -0.402 0.000 2.459 95 H HA 0.664 5.220 4.556 0.000 0.000 0.332 95 H C -0.991 174.117 175.328 -0.367 0.000 1.094 95 H CA -0.470 55.224 56.048 -0.590 0.000 1.224 95 H CB 1.775 31.145 29.762 -0.653 0.000 1.449 95 H HN 0.751 nan 8.280 nan 0.000 0.484 96 I N 2.172 122.250 120.570 -0.819 0.000 2.608 96 I HA 0.449 4.619 4.170 0.000 0.000 0.295 96 I C -1.180 174.447 176.117 -0.815 0.000 1.049 96 I CA -0.786 60.093 61.300 -0.701 0.000 1.063 96 I CB 1.931 39.570 38.000 -0.602 0.000 1.248 96 I HN 0.383 nan 8.210 nan 0.000 0.424 97 c N 3.260 121.467 118.600 -0.654 0.000 2.455 97 c HA 0.811 5.381 4.570 0.000 0.000 0.320 97 c C 0.197 173.920 174.090 -0.612 0.000 1.226 97 c CA -0.107 55.888 56.329 -0.556 0.000 1.569 97 c CB 1.696 43.896 42.510 -0.517 0.000 2.200 97 c HN 0.885 nan 8.230 nan 0.000 0.491 98 T N 2.023 116.264 114.554 -0.520 0.000 2.916 98 T HA 0.771 5.121 4.350 0.000 0.000 0.298 98 T C -0.714 173.810 174.700 -0.292 0.000 1.031 98 T CA -0.181 61.592 62.100 -0.544 0.000 0.993 98 T CB 1.117 69.559 68.868 -0.710 0.000 1.045 98 T HN 0.959 nan 8.240 nan 0.000 0.454 99 S N 3.390 118.916 115.700 -0.290 0.000 2.595 99 S HA 0.849 5.319 4.470 0.000 0.000 0.281 99 S C -1.719 172.771 174.600 -0.183 0.000 1.117 99 S CA -0.940 57.106 58.200 -0.256 0.000 0.873 99 S CB 1.802 64.871 63.200 -0.219 0.000 1.108 99 S HN 0.916 nan 8.310 nan 0.000 0.477 100 W N 1.322 122.271 121.300 -0.584 0.000 3.274 100 W HA 0.638 5.298 4.660 0.000 0.000 0.327 100 W C -1.777 174.583 176.519 -0.266 0.000 1.172 100 W CA -0.354 56.773 57.345 -0.363 0.000 1.217 100 W CB 1.348 30.586 29.460 -0.371 0.000 1.376 100 W HN 0.946 nan 8.180 nan 0.000 0.507 101 E N 3.811 123.409 120.200 -1.003 0.000 2.218 101 E HA 0.243 4.593 4.350 0.000 0.000 0.263 101 E C 0.194 175.984 176.600 -1.350 0.000 0.879 101 E CA -0.127 55.681 56.400 -0.986 0.000 0.762 101 E CB 2.412 31.847 29.700 -0.441 0.000 1.166 101 E HN 0.463 nan 8.360 nan 0.000 0.415 102 S N 3.505 118.377 115.700 -1.380 0.000 2.356 102 S HA -0.199 4.271 4.470 0.000 0.000 0.223 102 S C 1.896 176.329 174.600 -0.279 0.000 1.032 102 S CA 1.841 59.621 58.200 -0.700 0.000 1.005 102 S CB -0.218 62.841 63.200 -0.236 0.000 0.867 102 S HN 0.646 nan 8.310 nan 0.000 0.449 103 A N 0.792 123.470 122.820 -0.237 0.000 1.927 103 A HA -0.140 4.180 4.320 0.000 0.000 0.220 103 A C 2.393 179.918 177.584 -0.098 0.000 1.185 103 A CA 2.727 54.692 52.037 -0.121 0.000 0.639 103 A CB -0.871 18.068 19.000 -0.102 0.000 0.820 103 A HN 0.901 nan 8.150 nan 0.000 0.451 104 S N -4.111 111.503 115.700 -0.144 0.000 2.554 104 S HA 0.431 4.901 4.470 0.000 0.000 0.227 104 S C 1.474 176.036 174.600 -0.064 0.000 1.050 104 S CA 1.107 59.255 58.200 -0.088 0.000 0.927 104 S CB 0.206 63.355 63.200 -0.086 0.000 0.859 104 S HN 2.022 nan 8.310 nan 0.000 0.494 105 G N 1.669 110.396 108.800 -0.122 0.000 2.184 105 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 105 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 105 G C 0.035 174.962 174.900 0.045 0.000 0.975 105 G CA 0.267 45.373 45.100 0.009 0.000 0.642 105 G HN 0.607 nan 8.290 nan 0.000 0.536 106 I N 1.478 122.021 120.570 -0.045 0.000 2.517 106 I HA 0.344 4.514 4.170 0.000 0.000 0.285 106 I C 1.068 177.222 176.117 0.062 0.000 1.106 106 I CA -0.232 61.076 61.300 0.013 0.000 1.402 106 I CB 1.023 39.008 38.000 -0.026 0.000 1.399 106 I HN 0.188 nan 8.210 nan 0.000 0.535 107 V N 3.686 123.705 119.914 0.175 0.000 2.581 107 V HA 0.578 4.698 4.120 0.000 0.000 0.303 107 V C -0.401 175.767 176.094 0.123 0.000 1.041 107 V CA -0.570 61.854 62.300 0.208 0.000 0.907 107 V CB 1.779 33.847 31.823 0.409 0.000 0.994 107 V HN 0.726 nan 8.190 nan 0.000 0.442 108 E N 3.366 123.572 120.200 0.009 0.000 2.212 108 E HA 0.564 4.914 4.350 0.000 0.000 0.268 108 E C -1.864 174.633 176.600 -0.171 0.000 0.902 108 E CA -0.452 55.931 56.400 -0.028 0.000 0.779 108 E CB 2.824 32.596 29.700 0.119 0.000 1.172 108 E HN 0.746 nan 8.360 nan 0.000 0.409 109 F N 2.517 122.124 119.950 -0.571 0.000 2.499 109 F HA 0.389 4.916 4.527 0.000 0.000 0.333 109 F C -1.613 173.818 175.800 -0.615 0.000 1.138 109 F CA -0.619 56.920 58.000 -0.769 0.000 0.945 109 F CB 0.896 38.893 39.000 -1.672 0.000 1.181 109 F HN 0.423 nan 8.300 nan 0.000 0.435 110 W N 6.211 127.111 121.300 -0.667 0.000 2.417 110 W HA 0.667 5.327 4.660 0.000 0.000 0.315 110 W C -1.359 174.868 176.519 -0.488 0.000 1.045 110 W CA -1.035 56.032 57.345 -0.462 0.000 1.221 110 W CB 1.673 30.884 29.460 -0.415 0.000 1.309 110 W HN 0.142 nan 8.180 nan 0.000 0.453 111 V N 4.533 124.358 119.914 -0.148 0.000 2.357 111 V HA 0.183 4.303 4.120 0.000 0.000 0.284 111 V C -0.134 175.854 176.094 -0.176 0.000 1.018 111 V CA -0.926 61.283 62.300 -0.152 0.000 0.841 111 V CB 1.259 33.058 31.823 -0.041 0.000 0.991 111 V HN 0.656 nan 8.190 nan 0.000 0.437 112 D N 4.559 124.818 120.400 -0.235 0.000 2.708 112 D HA -0.199 4.441 4.640 0.000 0.000 0.236 112 D C 1.330 177.032 176.300 -0.997 0.000 1.146 112 D CA 1.652 55.382 54.000 -0.450 0.000 0.662 112 D CB -1.004 39.702 40.800 -0.157 0.000 1.059 112 D HN 1.376 nan 8.370 nan 0.000 0.428 113 G N -1.060 107.195 108.800 -0.907 0.000 2.205 113 G HA2 -0.335 3.625 3.960 0.000 0.000 0.261 113 G HA3 -0.335 3.625 3.960 0.000 0.000 0.261 113 G C 0.214 175.081 174.900 -0.056 0.000 0.980 113 G CA 0.599 45.289 45.100 -0.683 0.000 0.632 113 G HN 0.341 nan 8.290 nan 0.000 0.533 114 K N 1.228 121.576 120.400 -0.087 0.000 2.206 114 K HA 0.520 4.840 4.320 0.000 0.000 0.264 114 K C -2.750 173.652 176.600 -0.331 0.000 0.967 114 K CA -2.093 54.130 56.287 -0.108 0.000 0.844 114 K CB 2.429 34.853 32.500 -0.127 0.000 1.099 114 K HN 0.122 nan 8.250 nan 0.000 0.441 115 P HA 0.239 nan 4.420 nan 0.000 0.280 115 P C -0.208 176.692 177.300 -0.666 0.000 1.244 115 P CA -0.501 61.769 63.100 -1.383 0.000 0.784 115 P CB 0.736 31.385 31.700 -1.752 0.000 0.913 116 R N 1.477 121.647 120.500 -0.550 0.000 2.583 116 R HA 0.315 4.655 4.340 0.000 0.000 0.268 116 R C 0.305 176.482 176.300 -0.205 0.000 1.101 116 R CA -1.075 54.873 56.100 -0.252 0.000 1.180 116 R CB 0.147 30.352 30.300 -0.160 0.000 1.128 116 R HN 0.300 nan 8.270 nan 0.000 0.568 117 V N 1.653 121.542 119.914 -0.041 0.000 3.139 117 V HA -0.017 4.103 4.120 0.000 0.000 0.307 117 V C 0.618 176.739 176.094 0.045 0.000 1.095 117 V CA 0.254 62.539 62.300 -0.025 0.000 1.160 117 V CB 0.416 32.239 31.823 -0.000 0.000 1.003 117 V HN 0.548 nan 8.190 nan 0.000 0.489 118 R N 4.098 124.603 120.500 0.009 0.000 2.490 118 R HA 0.457 4.797 4.340 0.000 0.000 0.280 118 R C -0.476 175.868 176.300 0.073 0.000 1.077 118 R CA -0.265 55.864 56.100 0.048 0.000 1.065 118 R CB 0.787 31.092 30.300 0.010 0.000 1.003 118 R HN 0.676 nan 8.270 nan 0.000 0.470 119 K N 0.200 120.670 120.400 0.118 0.000 2.372 119 K HA 0.379 4.699 4.320 0.000 0.000 0.251 119 K C -0.888 175.768 176.600 0.093 0.000 1.055 119 K CA -0.798 55.529 56.287 0.067 0.000 0.879 119 K CB 2.145 34.641 32.500 -0.007 0.000 1.384 119 K HN 0.338 nan 8.250 nan 0.000 0.465 120 S N 0.760 116.501 115.700 0.068 0.000 2.482 120 S HA 0.715 5.185 4.470 0.000 0.000 0.303 120 S C -1.712 172.965 174.600 0.129 0.000 1.091 120 S CA -0.671 57.586 58.200 0.095 0.000 1.057 120 S CB 0.505 63.738 63.200 0.054 0.000 1.031 120 S HN 0.411 nan 8.310 nan 0.000 0.485 121 L N 4.427 125.776 121.223 0.210 0.000 2.641 121 L HA 0.506 4.846 4.340 0.000 0.000 0.261 121 L C -0.791 176.277 176.870 0.329 0.000 0.926 121 L CA -0.076 54.893 54.840 0.215 0.000 0.917 121 L CB 1.434 43.638 42.059 0.243 0.000 1.361 121 L HN 0.739 nan 8.230 nan 0.000 0.417 122 K N 2.773 123.287 120.400 0.190 0.000 3.278 122 K HA -0.225 4.095 4.320 0.000 0.000 0.270 122 K C -0.063 176.806 176.600 0.448 0.000 0.955 122 K CA 0.771 57.200 56.287 0.237 0.000 0.723 122 K CB -0.822 31.689 32.500 0.018 0.000 1.382 122 K HN 0.730 nan 8.250 nan 0.000 0.461 123 K N 0.259 120.827 120.400 0.281 0.000 2.451 123 K HA 0.098 4.418 4.320 0.000 0.000 0.280 123 K C 1.279 178.015 176.600 0.227 0.000 1.020 123 K CA 1.333 57.743 56.287 0.206 0.000 1.008 123 K CB 0.114 32.678 32.500 0.107 0.000 0.917 123 K HN 0.526 nan 8.250 nan 0.000 0.478 124 G N 2.836 111.759 108.800 0.206 0.000 2.179 124 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 124 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 124 G C -0.091 174.980 174.900 0.284 0.000 0.977 124 G CA 0.534 45.747 45.100 0.189 0.000 0.641 124 G HN 0.726 nan 8.290 nan 0.000 0.533 125 Y N 1.495 121.981 120.300 0.310 0.000 2.330 125 Y HA 0.518 5.068 4.550 0.000 0.000 0.341 125 Y C 0.575 176.716 175.900 0.401 0.000 1.278 125 Y CA 1.093 59.376 58.100 0.304 0.000 1.453 125 Y CB 1.095 39.715 38.460 0.267 0.000 1.342 125 Y HN 0.084 nan 8.280 nan 0.000 0.590 126 T N 3.852 118.219 114.554 -0.311 0.000 2.881 126 T HA 0.363 4.713 4.350 0.000 0.000 0.291 126 T C -1.335 173.245 174.700 -0.200 0.000 0.990 126 T CA -0.628 61.446 62.100 -0.043 0.000 0.976 126 T CB 0.960 69.792 68.868 -0.060 0.000 0.970 126 T HN 0.441 nan 8.240 nan 0.000 0.438 127 V N 3.314 123.333 119.914 0.176 0.000 2.461 127 V HA 0.507 4.627 4.120 0.000 0.000 0.275 127 V C 1.264 177.456 176.094 0.164 0.000 1.047 127 V CA -0.443 61.963 62.300 0.177 0.000 0.955 127 V CB 1.208 33.111 31.823 0.133 0.000 0.988 127 V HN 1.030 nan 8.190 nan 0.000 0.471 128 G N 3.314 112.219 108.800 0.176 0.000 2.491 128 G HA2 0.367 4.327 3.960 0.000 0.000 0.238 128 G HA3 0.367 4.327 3.960 0.000 0.000 0.238 128 G C 0.809 175.857 174.900 0.248 0.000 1.277 128 G CA 0.257 45.462 45.100 0.174 0.000 0.851 128 G HN 1.056 nan 8.290 nan 0.000 0.573 129 A N 0.870 123.797 122.820 0.180 0.000 2.169 129 A HA 0.264 4.584 4.320 0.000 0.000 0.210 129 A C 1.186 178.854 177.584 0.140 0.000 1.168 129 A CA 0.189 52.339 52.037 0.187 0.000 0.813 129 A CB 0.098 19.187 19.000 0.148 0.000 0.861 129 A HN 0.618 nan 8.150 nan 0.000 0.481 130 E N 1.272 121.539 120.200 0.112 0.000 1.861 130 E HA 0.483 4.833 4.350 0.000 0.000 0.263 130 E C -0.593 176.109 176.600 0.171 0.000 1.137 130 E CA -0.298 56.163 56.400 0.101 0.000 0.944 130 E CB 0.099 29.817 29.700 0.030 0.000 1.092 130 E HN 0.419 nan 8.360 nan 0.000 0.420 131 A N 2.940 125.810 122.820 0.083 0.000 2.374 131 A HA 0.452 4.772 4.320 0.000 0.000 0.317 131 A C -0.613 176.811 177.584 -0.267 0.000 1.094 131 A CA -0.687 51.254 52.037 -0.160 0.000 0.765 131 A CB 2.051 20.558 19.000 -0.822 0.000 1.268 131 A HN 0.384 nan 8.150 nan 0.000 0.438 132 S N 1.780 117.136 115.700 -0.574 0.000 2.448 132 S HA 0.585 5.055 4.470 0.000 0.000 0.320 132 S C -0.636 173.653 174.600 -0.518 0.000 1.071 132 S CA -0.458 57.336 58.200 -0.677 0.000 1.113 132 S CB -0.504 62.023 63.200 -1.121 0.000 0.972 132 S HN 0.453 nan 8.310 nan 0.000 0.465 133 I N 6.236 126.576 120.570 -0.383 0.000 2.321 133 I HA 0.479 4.649 4.170 0.000 0.000 0.291 133 I C -0.410 175.560 176.117 -0.245 0.000 0.998 133 I CA -0.474 60.612 61.300 -0.357 0.000 1.227 133 I CB 1.223 39.087 38.000 -0.228 0.000 1.368 133 I HN 0.493 nan 8.210 nan 0.000 0.466 134 I N 6.813 127.208 120.570 -0.292 0.000 2.533 134 I HA 0.325 4.495 4.170 0.000 0.000 0.290 134 I C -1.044 174.975 176.117 -0.164 0.000 1.056 134 I CA -0.838 60.360 61.300 -0.169 0.000 1.057 134 I CB 2.324 40.212 38.000 -0.187 0.000 1.240 134 I HN 0.263 nan 8.210 nan 0.000 0.423 135 L N 4.893 126.090 121.223 -0.043 0.000 2.295 135 L HA 0.660 5.000 4.340 0.000 0.000 0.285 135 L C 0.918 177.685 176.870 -0.171 0.000 1.035 135 L CA 0.267 55.101 54.840 -0.009 0.000 0.806 135 L CB 1.000 43.174 42.059 0.192 0.000 1.214 135 L HN 0.897 nan 8.230 nan 0.000 0.426 136 G N 1.557 110.105 108.800 -0.419 0.000 2.232 136 G HA2 -0.149 3.811 3.960 0.000 0.000 0.226 136 G HA3 -0.149 3.811 3.960 0.000 0.000 0.226 136 G C 0.261 174.847 174.900 -0.522 0.000 0.996 136 G CA -0.373 44.192 45.100 -0.891 0.000 0.626 136 G HN 0.458 nan 8.290 nan 0.000 0.509 137 Q N -0.183 119.369 119.800 -0.414 0.000 2.456 137 Q HA 0.577 4.917 4.340 0.000 0.000 0.283 137 Q C -1.310 174.574 176.000 -0.193 0.000 1.084 137 Q CA -0.768 54.786 55.803 -0.414 0.000 0.801 137 Q CB 1.952 30.052 28.738 -1.063 0.000 1.434 137 Q HN 0.258 nan 8.270 nan 0.000 0.419 138 E N 1.728 121.927 120.200 -0.002 0.000 2.134 138 E HA 0.194 4.544 4.350 0.000 0.000 0.278 138 E C -1.021 175.688 176.600 0.181 0.000 0.959 138 E CA -0.360 56.104 56.400 0.107 0.000 0.783 138 E CB 1.005 30.823 29.700 0.196 0.000 1.095 138 E HN 0.425 nan 8.360 nan 0.000 0.399 139 Q N 2.870 122.741 119.800 0.118 0.000 2.296 139 Q HA 0.101 4.441 4.340 0.000 0.000 0.262 139 Q C -0.235 175.767 176.000 0.003 0.000 0.981 139 Q CA -0.047 55.806 55.803 0.084 0.000 0.905 139 Q CB 0.924 29.657 28.738 -0.008 0.000 1.186 139 Q HN 0.363 nan 8.270 nan 0.000 0.399 140 D N 0.171 120.546 120.400 -0.043 0.000 2.407 140 D HA 0.049 4.690 4.640 0.000 0.000 0.208 140 D C -0.080 176.181 176.300 -0.064 0.000 1.083 140 D CA 0.439 54.407 54.000 -0.053 0.000 0.844 140 D CB 0.704 41.472 40.800 -0.053 0.000 0.967 140 D HN 0.475 nan 8.370 nan 0.000 0.506 141 S N -0.915 114.729 115.700 -0.093 0.000 2.618 141 S HA 0.399 4.869 4.470 0.000 0.000 0.277 141 S C -0.628 173.953 174.600 -0.031 0.000 1.138 141 S CA -0.920 57.249 58.200 -0.052 0.000 0.844 141 S CB 1.154 64.306 63.200 -0.080 0.000 1.127 141 S HN -0.053 nan 8.310 nan 0.000 0.474 142 F N 2.385 122.272 119.950 -0.104 0.000 2.484 142 F HA 0.430 4.957 4.527 0.000 0.000 0.355 142 F C 1.507 177.238 175.800 -0.114 0.000 1.170 142 F CA 1.410 59.352 58.000 -0.096 0.000 1.025 142 F CB -0.789 38.166 39.000 -0.075 0.000 1.107 142 F HN 1.270 nan 8.300 nan 0.000 0.589 143 G N 2.900 111.443 108.800 -0.429 0.000 2.141 143 G HA2 0.027 3.987 3.960 0.000 0.000 0.231 143 G HA3 0.027 3.987 3.960 0.000 0.000 0.231 143 G C 0.218 174.904 174.900 -0.356 0.000 0.984 143 G CA -0.201 44.678 45.100 -0.367 0.000 0.660 143 G HN 1.516 nan 8.290 nan 0.000 0.525 144 G N -1.062 107.423 108.800 -0.525 0.000 2.500 144 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 144 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 144 G C -0.140 174.163 174.900 -0.996 0.000 1.242 144 G CA 0.409 44.840 45.100 -1.114 0.000 0.859 144 G HN 1.258 nan 8.290 nan 0.000 0.481 145 N N -0.637 117.558 118.700 -0.841 0.000 2.708 145 N HA -0.149 4.591 4.740 0.000 0.000 0.255 145 N C -0.580 174.746 175.510 -0.308 0.000 1.046 145 N CA 0.380 53.169 53.050 -0.435 0.000 0.715 145 N CB -0.958 37.390 38.487 -0.233 0.000 0.895 145 N HN 0.383 nan 8.380 nan 0.000 0.545 146 F N 0.965 120.869 119.950 -0.077 0.000 2.382 146 F HA 0.334 4.861 4.527 0.000 0.000 0.331 146 F C 1.300 177.086 175.800 -0.022 0.000 1.121 146 F CA -0.596 57.364 58.000 -0.066 0.000 1.183 146 F CB 0.601 39.552 39.000 -0.081 0.000 1.207 146 F HN 0.021 nan 8.300 nan 0.000 0.555 147 E N 0.283 120.604 120.200 0.201 0.000 2.171 147 E HA 0.336 4.686 4.350 0.000 0.000 0.271 147 E C 0.746 177.420 176.600 0.123 0.000 0.916 147 E CA -0.451 56.027 56.400 0.130 0.000 0.774 147 E CB 1.789 31.550 29.700 0.101 0.000 1.128 147 E HN 0.846 nan 8.360 nan 0.000 0.403 148 G N 1.510 110.371 108.800 0.102 0.000 2.443 148 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 148 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 148 G C 1.391 176.340 174.900 0.081 0.000 1.131 148 G CA 0.781 45.931 45.100 0.083 0.000 0.775 148 G HN 0.521 nan 8.290 nan 0.000 0.547 149 S N -0.697 115.058 115.700 0.092 0.000 2.603 149 S HA 0.095 4.565 4.470 0.000 0.000 0.229 149 S C 1.494 176.179 174.600 0.142 0.000 0.972 149 S CA 0.570 58.832 58.200 0.103 0.000 0.935 149 S CB 0.099 63.357 63.200 0.097 0.000 0.769 149 S HN 0.517 nan 8.310 nan 0.000 0.536 150 Q N 1.169 121.057 119.800 0.147 0.000 2.127 150 Q HA 0.207 4.547 4.340 0.000 0.000 0.222 150 Q C -0.181 175.891 176.000 0.120 0.000 0.794 150 Q CA -0.175 55.749 55.803 0.202 0.000 1.010 150 Q CB 1.202 30.124 28.738 0.307 0.000 1.170 150 Q HN 0.678 nan 8.270 nan 0.000 0.479 151 S N 0.246 115.978 115.700 0.053 0.000 2.603 151 S HA 0.378 4.848 4.470 0.000 0.000 0.268 151 S C -0.174 174.383 174.600 -0.072 0.000 1.317 151 S CA -0.736 57.438 58.200 -0.043 0.000 1.012 151 S CB 1.217 64.386 63.200 -0.050 0.000 0.926 151 S HN 0.248 nan 8.310 nan 0.000 0.539 152 L N 2.647 123.749 121.223 -0.202 0.000 2.265 152 L HA 0.562 4.902 4.340 0.000 0.000 0.288 152 L C -1.034 175.724 176.870 -0.187 0.000 1.058 152 L CA -0.263 54.435 54.840 -0.236 0.000 0.809 152 L CB 1.009 42.893 42.059 -0.292 0.000 1.179 152 L HN 0.616 nan 8.230 nan 0.000 0.429 153 V N 6.467 126.301 119.914 -0.133 0.000 2.334 153 V HA 0.944 5.064 4.120 0.000 0.000 0.281 153 V C 0.576 176.666 176.094 -0.006 0.000 1.016 153 V CA 0.403 62.695 62.300 -0.014 0.000 0.832 153 V CB 0.095 31.902 31.823 -0.027 0.000 0.999 153 V HN 1.110 nan 8.190 nan 0.000 0.439 154 G N 4.908 113.787 108.800 0.133 0.000 2.288 154 G HA2 0.083 4.043 3.960 0.000 0.000 0.227 154 G HA3 0.083 4.043 3.960 0.000 0.000 0.227 154 G C -1.872 173.220 174.900 0.320 0.000 1.339 154 G CA -0.652 44.524 45.100 0.125 0.000 1.057 154 G HN 0.543 nan 8.290 nan 0.000 0.470 155 D N -0.158 120.468 120.400 0.376 0.000 2.340 155 D HA 0.780 5.420 4.640 0.000 0.000 0.240 155 D C -0.335 176.371 176.300 0.678 0.000 1.001 155 D CA -0.080 54.229 54.000 0.513 0.000 0.888 155 D CB 2.418 43.486 40.800 0.447 0.000 1.310 155 D HN 0.717 nan 8.370 nan 0.000 0.474 156 I N -0.138 120.861 120.570 0.714 0.000 2.692 156 I HA 0.744 4.914 4.170 0.000 0.000 0.293 156 I C -0.880 175.583 176.117 0.578 0.000 1.200 156 I CA -0.189 61.500 61.300 0.649 0.000 1.036 156 I CB 1.642 39.961 38.000 0.533 0.000 1.258 156 I HN 0.506 nan 8.210 nan 0.000 0.421 157 G N 3.424 112.434 108.800 0.350 0.000 2.619 157 G HA2 0.223 4.183 3.960 0.000 0.000 0.305 157 G HA3 0.223 4.183 3.960 0.000 0.000 0.305 157 G C -0.835 173.648 174.900 -0.694 0.000 1.330 157 G CA -0.616 44.380 45.100 -0.174 0.000 0.789 157 G HN 0.660 nan 8.290 nan 0.000 0.487 158 N N -1.289 116.435 118.700 -1.627 0.000 2.710 158 N HA -0.156 4.584 4.740 0.000 0.000 0.249 158 N C 0.334 175.499 175.510 -0.576 0.000 1.059 158 N CA 0.990 53.417 53.050 -1.039 0.000 0.720 158 N CB -1.085 37.332 38.487 -0.117 0.000 0.983 158 N HN 0.559 nan 8.380 nan 0.000 0.544 159 V N 1.023 120.515 119.914 -0.702 0.000 2.470 159 V HA 0.208 4.328 4.120 0.000 0.000 0.276 159 V C 0.699 176.897 176.094 0.174 0.000 1.040 159 V CA -0.109 62.161 62.300 -0.049 0.000 1.008 159 V CB 1.019 32.988 31.823 0.243 0.000 0.990 159 V HN 0.215 nan 8.190 nan 0.000 0.477 160 N N 4.944 123.680 118.700 0.059 0.000 2.277 160 N HA 0.640 5.380 4.740 0.000 0.000 0.286 160 N C -1.093 174.308 175.510 -0.182 0.000 1.140 160 N CA -0.665 52.339 53.050 -0.077 0.000 0.799 160 N CB 2.906 41.288 38.487 -0.174 0.000 1.596 160 N HN 0.618 nan 8.380 nan 0.000 0.473 161 M N 1.249 120.644 119.600 -0.343 0.000 2.324 161 M HA 0.469 4.949 4.480 0.000 0.000 0.288 161 M C -1.848 174.341 176.300 -0.185 0.000 1.097 161 M CA -0.553 54.699 55.300 -0.079 0.000 0.928 161 M CB 2.391 35.041 32.600 0.082 0.000 1.648 161 M HN 0.491 nan 8.290 nan 0.000 0.460 162 W N 2.203 123.482 121.300 -0.035 0.000 2.719 162 W HA 0.299 4.959 4.660 0.000 0.000 0.352 162 W C 0.035 176.566 176.519 0.021 0.000 1.085 162 W CA -0.540 56.744 57.345 -0.102 0.000 1.187 162 W CB 1.489 30.608 29.460 -0.568 0.000 1.417 162 W HN 0.704 nan 8.180 nan 0.000 0.557 163 D N -0.125 120.503 120.400 0.380 0.000 2.358 163 D HA 0.088 4.728 4.640 0.000 0.000 0.224 163 D C -0.290 176.286 176.300 0.460 0.000 1.123 163 D CA 0.058 54.301 54.000 0.406 0.000 0.833 163 D CB -0.591 40.428 40.800 0.365 0.000 0.946 163 D HN 0.143 nan 8.370 nan 0.000 0.505 164 F N -2.366 117.738 119.950 0.257 0.000 2.715 164 F HA 0.653 5.180 4.527 0.000 0.000 0.318 164 F C -1.063 174.757 175.800 0.034 0.000 1.141 164 F CA -1.837 56.234 58.000 0.120 0.000 0.950 164 F CB 0.820 39.870 39.000 0.082 0.000 1.374 164 F HN -0.308 nan 8.300 nan 0.000 0.477 165 V N 3.226 123.206 119.914 0.110 0.000 2.432 165 V HA 0.232 4.352 4.120 0.000 0.000 0.271 165 V C -0.058 175.956 176.094 -0.133 0.000 1.046 165 V CA -0.457 61.783 62.300 -0.099 0.000 0.945 165 V CB 0.686 32.466 31.823 -0.071 0.000 0.992 165 V HN 0.533 nan 8.190 nan 0.000 0.471 166 L N 5.332 126.299 121.223 -0.426 0.000 2.453 166 L HA 0.206 4.546 4.340 0.000 0.000 0.272 166 L C 0.980 177.672 176.870 -0.298 0.000 1.182 166 L CA 0.817 55.376 54.840 -0.469 0.000 0.858 166 L CB 1.103 42.674 42.059 -0.813 0.000 1.120 166 L HN 0.920 nan 8.230 nan 0.000 0.474 167 S N 4.005 119.582 115.700 -0.205 0.000 2.593 167 S HA 0.323 4.793 4.470 0.000 0.000 0.269 167 S C -1.782 172.669 174.600 -0.247 0.000 1.334 167 S CA -0.951 57.161 58.200 -0.147 0.000 1.015 167 S CB 0.582 63.733 63.200 -0.082 0.000 0.912 167 S HN 0.525 nan 8.310 nan 0.000 0.541 168 P HA -0.110 nan 4.420 nan 0.000 0.216 168 P C 0.797 177.953 177.300 -0.239 0.000 1.150 168 P CA 1.302 64.297 63.100 -0.175 0.000 0.843 168 P CB -0.026 31.764 31.700 0.150 0.000 0.787 169 D N -0.514 119.803 120.400 -0.138 0.000 2.117 169 D HA -0.139 4.501 4.640 0.000 0.000 0.198 169 D C 1.847 178.047 176.300 -0.166 0.000 0.982 169 D CA 1.077 55.010 54.000 -0.112 0.000 0.828 169 D CB -0.324 40.441 40.800 -0.058 0.000 0.967 169 D HN 0.345 nan 8.370 nan 0.000 0.464 170 E N 0.554 120.628 120.200 -0.211 0.000 2.077 170 E HA -0.102 4.248 4.350 0.000 0.000 0.193 170 E C 2.372 178.742 176.600 -0.384 0.000 0.989 170 E CA 0.438 56.688 56.400 -0.250 0.000 0.800 170 E CB 0.003 29.541 29.700 -0.270 0.000 0.746 170 E HN 0.273 nan 8.360 nan 0.000 0.452 171 I N 1.616 121.852 120.570 -0.557 0.000 2.286 171 I HA -0.270 3.900 4.170 0.000 0.000 0.248 171 I C 2.497 178.325 176.117 -0.483 0.000 1.115 171 I CA 0.710 61.579 61.300 -0.719 0.000 1.392 171 I CB -0.295 36.932 38.000 -1.288 0.000 1.065 171 I HN 0.205 nan 8.210 nan 0.000 0.418 172 N N 0.591 119.067 118.700 -0.374 0.000 2.084 172 N HA -0.218 4.523 4.740 0.000 0.000 0.190 172 N C 1.977 177.439 175.510 -0.079 0.000 1.030 172 N CA 2.380 55.335 53.050 -0.158 0.000 0.849 172 N CB -0.019 38.419 38.487 -0.083 0.000 1.012 172 N HN 0.413 nan 8.380 nan 0.000 0.423 173 T N -0.520 113.978 114.554 -0.093 0.000 2.833 173 T HA -0.052 4.298 4.350 0.000 0.000 0.269 173 T C 2.222 176.912 174.700 -0.017 0.000 1.054 173 T CA 0.816 62.899 62.100 -0.028 0.000 1.135 173 T CB -0.517 68.357 68.868 0.009 0.000 0.869 173 T HN 0.204 nan 8.240 nan 0.000 0.466 174 I N -0.186 120.306 120.570 -0.129 0.000 2.208 174 I HA -0.114 4.057 4.170 0.000 0.000 0.245 174 I C 2.465 178.493 176.117 -0.148 0.000 1.097 174 I CA 1.857 63.034 61.300 -0.205 0.000 1.363 174 I CB -0.472 37.246 38.000 -0.469 0.000 1.051 174 I HN 0.247 nan 8.210 nan 0.000 0.413 175 Y N 0.988 121.099 120.300 -0.316 0.000 2.200 175 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 175 Y C 2.162 177.924 175.900 -0.230 0.000 1.137 175 Y CA 1.370 59.212 58.100 -0.429 0.000 1.163 175 Y CB -0.020 38.233 38.460 -0.347 0.000 0.988 175 Y HN -0.017 nan 8.280 nan 0.000 0.518 176 L N -0.289 120.811 121.223 -0.205 0.000 2.478 176 L HA 0.159 4.499 4.340 0.000 0.000 0.223 176 L C 1.941 178.730 176.870 -0.135 0.000 1.140 176 L CA 1.608 56.322 54.840 -0.210 0.000 0.842 176 L CB -1.213 40.809 42.059 -0.062 0.000 0.953 176 L HN 0.602 nan 8.230 nan 0.000 0.452 177 G N -1.585 107.179 108.800 -0.061 0.000 2.201 177 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 177 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 177 G C 0.868 175.830 174.900 0.104 0.000 0.994 177 G CA 0.015 45.134 45.100 0.033 0.000 0.644 177 G HN 0.610 nan 8.290 nan 0.000 0.508 178 G N 0.678 109.539 108.800 0.101 0.000 2.846 178 G HA2 0.409 4.369 3.960 0.000 0.000 0.257 178 G HA3 0.409 4.369 3.960 0.000 0.000 0.257 178 G C -1.609 173.415 174.900 0.208 0.000 1.253 178 G CA 0.337 45.510 45.100 0.123 0.000 0.918 178 G HN 0.392 nan 8.290 nan 0.000 0.597 179 P HA 0.549 nan 4.420 nan 0.000 0.282 179 P C -0.759 176.674 177.300 0.220 0.000 1.249 179 P CA -0.285 62.848 63.100 0.055 0.000 0.806 179 P CB 0.895 32.614 31.700 0.032 0.000 0.984 180 F N -2.153 117.877 119.950 0.134 0.000 2.741 180 F HA 0.655 5.182 4.527 0.000 0.000 0.311 180 F C -1.413 174.512 175.800 0.209 0.000 1.149 180 F CA -1.082 57.040 58.000 0.203 0.000 0.930 180 F CB 0.857 40.028 39.000 0.286 0.000 1.312 180 F HN 0.259 nan 8.300 nan 0.000 0.450 181 S N 0.788 116.777 115.700 0.481 0.000 2.774 181 S HA 0.718 5.188 4.470 0.000 0.000 0.297 181 S C -3.258 171.533 174.600 0.318 0.000 1.143 181 S CA -1.280 57.096 58.200 0.295 0.000 1.090 181 S CB 1.128 64.430 63.200 0.171 0.000 1.019 181 S HN 0.524 nan 8.310 nan 0.000 0.482 182 P HA 0.349 nan 4.420 nan 0.000 0.278 182 P C -0.053 177.086 177.300 -0.268 0.000 1.238 182 P CA -0.602 62.034 63.100 -0.772 0.000 0.794 182 P CB 0.509 31.568 31.700 -1.069 0.000 0.955 183 N N 0.724 119.325 118.700 -0.165 0.000 2.204 183 N HA 0.060 4.800 4.740 0.000 0.000 0.219 183 N C 0.217 175.761 175.510 0.057 0.000 1.151 183 N CA -0.072 53.010 53.050 0.053 0.000 0.867 183 N CB -0.233 38.383 38.487 0.215 0.000 1.043 183 N HN 0.140 nan 8.380 nan 0.000 0.516 184 V N -0.806 119.101 119.914 -0.013 0.000 3.278 184 V HA 0.359 4.479 4.120 0.000 0.000 0.215 184 V C -0.387 175.744 176.094 0.062 0.000 1.287 184 V CA 0.235 62.575 62.300 0.067 0.000 1.302 184 V CB 0.110 32.008 31.823 0.125 0.000 1.228 184 V HN 0.037 nan 8.190 nan 0.000 0.523 185 L N 2.081 123.314 121.223 0.018 0.000 2.341 185 L HA 0.594 4.934 4.340 0.000 0.000 0.278 185 L C -0.637 176.239 176.870 0.011 0.000 1.005 185 L CA -0.047 54.839 54.840 0.077 0.000 0.818 185 L CB 1.302 43.470 42.059 0.181 0.000 1.259 185 L HN 0.194 nan 8.230 nan 0.000 0.418 186 N N 1.841 120.589 118.700 0.081 0.000 2.442 186 N HA 0.093 4.833 4.740 0.000 0.000 0.274 186 N C 0.435 176.070 175.510 0.207 0.000 1.002 186 N CA -0.499 52.609 53.050 0.096 0.000 0.910 186 N CB 1.158 39.669 38.487 0.040 0.000 1.244 186 N HN 0.694 nan 8.380 nan 0.000 0.492 187 W N 3.764 125.106 121.300 0.071 0.000 2.364 187 W HA -0.088 4.572 4.660 0.000 0.000 0.281 187 W C 0.709 177.263 176.519 0.058 0.000 1.219 187 W CA 0.719 58.119 57.345 0.092 0.000 1.220 187 W CB 0.449 29.989 29.460 0.135 0.000 1.127 187 W HN 0.566 nan 8.180 nan 0.000 0.556 188 R N -0.343 120.225 120.500 0.114 0.000 2.297 188 R HA 0.093 4.433 4.340 0.000 0.000 0.197 188 R C 0.482 176.765 176.300 -0.029 0.000 0.943 188 R CA 0.703 56.804 56.100 0.002 0.000 1.038 188 R CB 0.152 30.455 30.300 0.006 0.000 0.957 188 R HN -0.044 nan 8.270 nan 0.000 0.484 189 A N 0.804 123.619 122.820 -0.007 0.000 3.409 189 A HA 0.253 4.573 4.320 0.000 0.000 0.282 189 A C -1.293 176.307 177.584 0.026 0.000 1.064 189 A CA -0.597 51.440 52.037 0.000 0.000 0.889 189 A CB 0.303 19.310 19.000 0.012 0.000 1.251 189 A HN 0.096 nan 8.150 nan 0.000 0.538 190 L N 0.980 122.211 121.223 0.013 0.000 2.275 190 L HA 0.500 4.840 4.340 0.000 0.000 0.288 190 L C -0.159 176.815 176.870 0.173 0.000 1.046 190 L CA 0.137 55.029 54.840 0.087 0.000 0.805 190 L CB 0.937 42.978 42.059 -0.030 0.000 1.193 190 L HN 0.370 nan 8.230 nan 0.000 0.426 191 K N 6.388 126.883 120.400 0.158 0.000 2.263 191 K HA 0.458 4.778 4.320 0.000 0.000 0.272 191 K C -1.466 175.244 176.600 0.183 0.000 1.033 191 K CA -0.426 55.923 56.287 0.104 0.000 0.884 191 K CB 0.994 33.524 32.500 0.050 0.000 1.107 191 K HN 0.592 nan 8.250 nan 0.000 0.460 192 Y N -0.751 119.565 120.300 0.025 0.000 2.615 192 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 192 Y C -1.197 174.695 175.900 -0.013 0.000 1.089 192 Y CA -1.319 56.796 58.100 0.024 0.000 1.049 192 Y CB 1.685 40.188 38.460 0.071 0.000 1.296 192 Y HN 0.479 nan 8.280 nan 0.000 0.470 193 E N 1.616 121.865 120.200 0.082 0.000 2.275 193 E HA 0.640 4.990 4.350 0.000 0.000 0.270 193 E C -2.046 174.536 176.600 -0.030 0.000 0.882 193 E CA -0.927 55.444 56.400 -0.049 0.000 0.758 193 E CB 2.661 32.331 29.700 -0.049 0.000 1.195 193 E HN 0.680 nan 8.360 nan 0.000 0.419 194 V N 3.118 122.981 119.914 -0.086 0.000 2.630 194 V HA 0.412 4.532 4.120 0.000 0.000 0.305 194 V C -0.481 175.428 176.094 -0.307 0.000 1.046 194 V CA -0.617 61.566 62.300 -0.195 0.000 0.934 194 V CB 1.694 33.445 31.823 -0.120 0.000 1.003 194 V HN 0.688 nan 8.190 nan 0.000 0.451 195 Q N 1.731 121.236 119.800 -0.491 0.000 2.285 195 Q HA 0.651 4.991 4.340 0.000 0.000 0.269 195 Q C -0.035 175.751 176.000 -0.356 0.000 1.030 195 Q CA 0.775 56.284 55.803 -0.489 0.000 0.788 195 Q CB 1.797 30.013 28.738 -0.871 0.000 1.266 195 Q HN 1.272 nan 8.270 nan 0.000 0.438 196 G N 2.787 111.460 108.800 -0.211 0.000 2.542 196 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 196 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 196 G C -0.624 174.148 174.900 -0.214 0.000 1.286 196 G CA -0.094 44.922 45.100 -0.140 0.000 0.904 196 G HN 0.605 nan 8.290 nan 0.000 0.577 197 E N 0.132 120.231 120.200 -0.168 0.000 1.972 197 E HA 0.491 4.841 4.350 0.000 0.000 0.292 197 E C -0.041 176.290 176.600 -0.448 0.000 1.193 197 E CA 0.027 56.263 56.400 -0.273 0.000 1.228 197 E CB 0.005 29.685 29.700 -0.033 0.000 1.167 197 E HN 0.686 nan 8.360 nan 0.000 0.479 198 V N 3.944 123.417 119.914 -0.735 0.000 2.588 198 V HA 0.517 4.637 4.120 0.000 0.000 0.304 198 V C -0.583 174.994 176.094 -0.861 0.000 1.042 198 V CA -0.809 61.044 62.300 -0.746 0.000 0.877 198 V CB 1.111 32.568 31.823 -0.610 0.000 0.996 198 V HN 0.282 nan 8.190 nan 0.000 0.425 199 F N 0.705 120.563 119.950 -0.153 0.000 2.561 199 F HA 0.644 5.171 4.527 0.000 0.000 0.321 199 F C 0.510 176.316 175.800 0.011 0.000 1.065 199 F CA -0.757 57.216 58.000 -0.046 0.000 0.934 199 F CB 2.193 41.163 39.000 -0.050 0.000 1.215 199 F HN 0.270 nan 8.300 nan 0.000 0.471 200 T N 3.339 118.020 114.554 0.212 0.000 2.756 200 T HA 0.459 4.809 4.350 0.000 0.000 0.290 200 T C -0.355 174.364 174.700 0.032 0.000 0.985 200 T CA -0.785 61.357 62.100 0.070 0.000 0.955 200 T CB 0.508 69.392 68.868 0.027 0.000 0.930 200 T HN 0.236 nan 8.240 nan 0.000 0.451 201 K N 2.972 123.361 120.400 -0.018 0.000 2.444 201 K HA 0.564 4.884 4.320 0.000 0.000 0.252 201 K C -2.927 173.614 176.600 -0.099 0.000 0.993 201 K CA -2.709 53.547 56.287 -0.051 0.000 0.847 201 K CB 1.272 33.742 32.500 -0.051 0.000 1.340 201 K HN 0.167 nan 8.250 nan 0.000 0.446 202 P HA -0.001 nan 4.420 nan 0.000 0.268 202 P C -0.500 176.650 177.300 -0.250 0.000 1.205 202 P CA -0.037 62.975 63.100 -0.146 0.000 0.771 202 P CB 0.284 31.912 31.700 -0.122 0.000 0.858 203 Q N 2.448 122.035 119.800 -0.355 0.000 2.392 203 Q HA 0.102 4.442 4.340 0.000 0.000 0.262 203 Q C 0.144 175.720 176.000 -0.707 0.000 1.003 203 Q CA -0.119 55.234 55.803 -0.749 0.000 0.888 203 Q CB 0.370 28.512 28.738 -0.994 0.000 1.260 203 Q HN 0.402 nan 8.270 nan 0.000 0.435 204 L N 0.525 121.245 121.223 -0.839 0.000 2.418 204 L HA 0.090 4.430 4.340 0.000 0.000 0.218 204 L C 0.335 177.044 176.870 -0.269 0.000 1.125 204 L CA -0.010 54.599 54.840 -0.386 0.000 0.835 204 L CB -0.243 41.758 42.059 -0.097 0.000 0.953 204 L HN 0.711 nan 8.230 nan 0.000 0.454 205 W N -0.449 120.755 121.300 -0.159 0.000 2.436 205 W HA 0.602 5.262 4.660 0.000 0.000 0.347 205 W C -2.362 174.027 176.519 -0.217 0.000 1.136 205 W CA -2.965 54.231 57.345 -0.249 0.000 1.286 205 W CB -1.270 27.912 29.460 -0.463 0.000 1.253 205 W HN -0.342 nan 8.180 nan 0.000 0.617 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.104 63.100 0.006 0.000 0.800 206 P CB 0.000 31.692 31.700 -0.014 0.000 0.726