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 3i82_1_A DATA FIRST_RESID 2 DATA SEQUENCE PALDLIRPSV TAMRVIASVN ADFARELKLP PHIRSLGLIS ADSDDVTYIA DATA SEQUENCE ADEATKQAMV EVVYGRSLYA GAAHGPSPTA GEVLIMLGGP NPAEVRAGLD DATA SEQUENCE AMIAHIENGA AFQWANDAQD TAFLAHVVSR TGSYLSSTAG ITLGDPMAYL DATA SEQUENCE VAPPLEATYG IDAALKSADV QLATYVPPPS ETNYSAAFLT GSQAACKAAC DATA SEQUENCE NAFTDAVLEI ARNPIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.392 177.300 0.154 0.000 1.155 2 P CA 0.000 63.125 63.100 0.042 0.000 0.800 2 P CB 0.000 31.729 31.700 0.048 0.000 0.726 3 A N 0.360 123.272 122.820 0.154 0.000 2.561 3 A HA 0.381 4.705 4.320 0.006 0.000 0.234 3 A C 1.037 178.769 177.584 0.247 0.000 1.055 3 A CA 1.112 53.289 52.037 0.234 0.000 0.756 3 A CB -0.634 18.468 19.000 0.170 0.000 0.986 3 A HN 0.822 nan 8.150 nan 0.000 0.505 4 L N -0.806 120.609 121.223 0.319 0.000 5.051 4 L HA -0.214 4.130 4.340 0.006 0.000 0.432 4 L C -0.160 176.821 176.870 0.185 0.000 1.055 4 L CA 0.726 55.723 54.840 0.261 0.000 1.095 4 L CB -1.819 40.367 42.059 0.212 0.000 1.957 4 L HN 0.714 nan 8.230 nan 0.000 0.727 5 D N 1.168 121.714 120.400 0.243 0.000 2.372 5 D HA 0.452 5.095 4.640 0.006 0.000 0.243 5 D C 0.457 176.829 176.300 0.120 0.000 1.121 5 D CA -0.152 53.974 54.000 0.209 0.000 0.898 5 D CB 0.913 41.889 40.800 0.293 0.000 1.202 5 D HN 0.106 nan 8.370 nan 0.000 0.428 6 L N 2.087 123.337 121.223 0.045 0.000 2.416 6 L HA 0.254 4.597 4.340 0.006 0.000 0.272 6 L C 0.575 177.400 176.870 -0.075 0.000 1.161 6 L CA -0.329 54.478 54.840 -0.055 0.000 0.845 6 L CB 0.374 42.410 42.059 -0.039 0.000 1.119 6 L HN 0.158 nan 8.230 nan 0.000 0.464 7 I N 3.934 124.372 120.570 -0.220 0.000 2.325 7 I HA 0.227 4.401 4.170 0.006 0.000 0.291 7 I C 0.181 176.226 176.117 -0.120 0.000 1.019 7 I CA -0.500 60.665 61.300 -0.225 0.000 1.302 7 I CB 0.682 38.389 38.000 -0.488 0.000 1.401 7 I HN 0.477 nan 8.210 nan 0.000 0.485 8 R N 7.423 127.891 120.500 -0.053 0.000 2.196 8 R HA 0.391 4.735 4.340 0.006 0.000 0.340 8 R C -2.273 173.991 176.300 -0.059 0.000 1.043 8 R CA -1.517 54.554 56.100 -0.049 0.000 0.883 8 R CB 0.759 31.047 30.300 -0.021 0.000 1.078 8 R HN 0.391 nan 8.270 nan 0.000 0.462 9 P HA 0.249 nan 4.420 nan 0.000 0.278 9 P C -0.776 176.487 177.300 -0.062 0.000 1.258 9 P CA -0.468 62.583 63.100 -0.082 0.000 0.811 9 P CB 1.110 32.751 31.700 -0.098 0.000 1.063 10 S N -1.100 114.564 115.700 -0.060 0.000 2.564 10 S HA 0.459 4.933 4.470 0.006 0.000 0.274 10 S C -0.459 174.113 174.600 -0.047 0.000 1.124 10 S CA -0.863 57.309 58.200 -0.046 0.000 0.869 10 S CB 0.871 64.050 63.200 -0.035 0.000 1.105 10 S HN 0.185 nan 8.310 nan 0.000 0.472 11 V N 2.673 122.564 119.914 -0.038 0.000 2.555 11 V HA 0.280 4.404 4.120 0.006 0.000 0.286 11 V C 1.618 177.695 176.094 -0.028 0.000 1.044 11 V CA 0.440 62.719 62.300 -0.034 0.000 1.026 11 V CB 0.686 32.493 31.823 -0.026 0.000 0.981 11 V HN 1.203 nan 8.190 nan 0.000 0.480 12 T N 0.873 115.410 114.554 -0.029 0.000 3.015 12 T HA 0.572 4.926 4.350 0.006 0.000 0.250 12 T C 0.422 175.113 174.700 -0.015 0.000 1.057 12 T CA 0.504 62.591 62.100 -0.022 0.000 1.066 12 T CB 0.495 69.349 68.868 -0.024 0.000 0.959 12 T HN 1.063 nan 8.240 nan 0.000 0.488 13 A N 0.583 123.395 122.820 -0.014 0.000 2.605 13 A HA 0.774 5.098 4.320 0.006 0.000 0.294 13 A C -1.392 176.188 177.584 -0.007 0.000 1.062 13 A CA -0.928 51.105 52.037 -0.008 0.000 0.682 13 A CB 1.635 20.633 19.000 -0.004 0.000 1.278 13 A HN 0.440 nan 8.150 nan 0.000 0.410 14 M N 1.519 121.116 119.600 -0.004 0.000 2.414 14 M HA 0.687 5.171 4.480 0.006 0.000 0.287 14 M C -1.949 174.351 176.300 0.000 0.000 1.181 14 M CA -0.477 54.821 55.300 -0.003 0.000 0.933 14 M CB 1.765 34.361 32.600 -0.006 0.000 1.732 14 M HN 0.785 nan 8.290 nan 0.000 0.486 15 R N 1.992 122.493 120.500 0.003 0.000 2.692 15 R HA 0.730 5.074 4.340 0.006 0.000 0.269 15 R C -2.072 174.231 176.300 0.005 0.000 1.030 15 R CA -0.717 55.386 56.100 0.005 0.000 0.882 15 R CB 2.490 32.796 30.300 0.009 0.000 1.250 15 R HN 0.568 nan 8.270 nan 0.000 0.465 16 V N 3.301 123.218 119.914 0.006 0.000 2.487 16 V HA 0.527 4.651 4.120 0.006 0.000 0.298 16 V C 0.075 176.175 176.094 0.010 0.000 1.028 16 V CA -0.686 61.617 62.300 0.005 0.000 0.860 16 V CB 2.051 33.876 31.823 0.002 0.000 0.991 16 V HN 0.517 nan 8.190 nan 0.000 0.427 17 I N 4.318 124.895 120.570 0.012 0.000 2.307 17 I HA 0.329 4.502 4.170 0.006 0.000 0.287 17 I C 1.416 177.539 176.117 0.011 0.000 1.054 17 I CA -0.298 61.014 61.300 0.019 0.000 1.218 17 I CB 1.505 39.526 38.000 0.035 0.000 1.398 17 I HN 0.758 nan 8.210 nan 0.000 0.475 18 A N 4.307 127.133 122.820 0.010 0.000 1.933 18 A HA -0.107 4.217 4.320 0.006 0.000 0.218 18 A C 1.278 178.866 177.584 0.006 0.000 1.175 18 A CA 1.348 53.388 52.037 0.006 0.000 0.628 18 A CB 0.010 19.014 19.000 0.007 0.000 0.814 18 A HN 0.580 nan 8.150 nan 0.000 0.444 19 S N -0.419 115.288 115.700 0.011 0.000 2.721 19 S HA 0.470 4.944 4.470 0.006 0.000 0.264 19 S C -0.715 173.898 174.600 0.022 0.000 1.161 19 S CA -0.680 57.526 58.200 0.011 0.000 1.113 19 S CB 0.692 63.898 63.200 0.011 0.000 1.079 19 S HN 0.275 nan 8.310 nan 0.000 0.479 20 V N 5.592 125.517 119.914 0.018 0.000 2.673 20 V HA 0.135 4.259 4.120 0.006 0.000 0.303 20 V C 1.301 177.430 176.094 0.058 0.000 1.046 20 V CA -0.418 61.907 62.300 0.042 0.000 1.126 20 V CB 0.405 32.226 31.823 -0.004 0.000 0.934 20 V HN 0.905 nan 8.190 nan 0.000 0.487 21 N N 3.154 121.919 118.700 0.108 0.000 2.412 21 N HA 0.004 4.748 4.740 0.006 0.000 0.254 21 N C 1.145 176.710 175.510 0.092 0.000 1.232 21 N CA 0.452 53.560 53.050 0.096 0.000 0.880 21 N CB 1.389 39.943 38.487 0.111 0.000 1.076 21 N HN 0.793 nan 8.380 nan 0.000 0.458 22 A N 3.746 126.600 122.820 0.056 0.000 1.865 22 A HA -0.241 4.083 4.320 0.006 0.000 0.217 22 A C 1.816 179.435 177.584 0.059 0.000 1.191 22 A CA 1.961 54.023 52.037 0.041 0.000 0.623 22 A CB -0.752 18.264 19.000 0.027 0.000 0.826 22 A HN 0.891 nan 8.150 nan 0.000 0.444 23 D N -1.234 119.209 120.400 0.072 0.000 2.103 23 D HA -0.192 4.452 4.640 0.006 0.000 0.190 23 D C 1.716 178.108 176.300 0.153 0.000 0.997 23 D CA 1.504 55.554 54.000 0.084 0.000 0.833 23 D CB -0.419 40.418 40.800 0.062 0.000 0.961 23 D HN 0.275 nan 8.370 nan 0.000 0.447 24 F N 1.236 121.175 119.950 -0.020 0.000 2.161 24 F HA -0.060 4.472 4.527 0.008 0.000 0.300 24 F C 2.238 178.022 175.800 -0.028 0.000 1.089 24 F CA 1.292 59.276 58.000 -0.026 0.000 1.282 24 F CB -0.917 38.065 39.000 -0.030 0.000 1.010 24 F HN 0.031 nan 8.300 nan 0.000 0.485 25 A N 0.367 123.207 122.820 0.034 0.000 1.902 25 A HA -0.193 4.131 4.320 0.006 0.000 0.217 25 A C 2.411 179.955 177.584 -0.067 0.000 1.181 25 A CA 1.627 53.613 52.037 -0.084 0.000 0.623 25 A CB -0.613 18.362 19.000 -0.042 0.000 0.818 25 A HN 0.418 nan 8.150 nan 0.000 0.443 26 R N -0.662 119.834 120.500 -0.008 0.000 2.066 26 R HA -0.083 4.261 4.340 0.006 0.000 0.232 26 R C 2.113 178.411 176.300 -0.004 0.000 1.131 26 R CA 1.247 57.346 56.100 -0.003 0.000 0.955 26 R CB -0.318 29.993 30.300 0.018 0.000 0.851 26 R HN 0.446 nan 8.270 nan 0.000 0.432 27 E N 0.919 121.133 120.200 0.024 0.000 2.160 27 E HA -0.149 4.205 4.350 0.006 0.000 0.195 27 E C 1.905 178.485 176.600 -0.034 0.000 0.991 27 E CA 1.043 57.462 56.400 0.032 0.000 0.810 27 E CB 0.031 29.805 29.700 0.122 0.000 0.742 27 E HN 0.360 nan 8.360 nan 0.000 0.466 28 L N 0.146 121.290 121.223 -0.133 0.000 2.554 28 L HA 0.019 4.363 4.340 0.006 0.000 0.226 28 L C 0.502 177.312 176.870 -0.100 0.000 1.137 28 L CA 0.247 54.974 54.840 -0.188 0.000 0.863 28 L CB -0.084 41.748 42.059 -0.380 0.000 0.985 28 L HN -0.002 nan 8.230 nan 0.000 0.451 29 K N 0.814 121.172 120.400 -0.070 0.000 3.125 29 K HA -0.168 4.156 4.320 0.006 0.000 0.268 29 K C -0.346 176.219 176.600 -0.058 0.000 1.078 29 K CA 0.319 56.581 56.287 -0.042 0.000 0.775 29 K CB -2.059 30.432 32.500 -0.016 0.000 1.253 29 K HN 0.308 nan 8.250 nan 0.000 0.486 30 L N 1.075 122.245 121.223 -0.088 0.000 2.416 30 L HA 0.195 4.539 4.340 0.006 0.000 0.272 30 L C -1.489 175.312 176.870 -0.116 0.000 1.161 30 L CA -1.865 52.906 54.840 -0.115 0.000 0.845 30 L CB -0.031 41.944 42.059 -0.139 0.000 1.119 30 L HN -0.076 nan 8.230 nan 0.000 0.464 31 P HA 0.077 nan 4.420 nan 0.000 0.271 31 P C -1.904 175.291 177.300 -0.176 0.000 1.233 31 P CA -1.061 61.948 63.100 -0.152 0.000 0.789 31 P CB 0.051 31.626 31.700 -0.207 0.000 0.951 32 P HA -0.240 nan 4.420 nan 0.000 0.215 32 P C 1.333 178.624 177.300 -0.016 0.000 1.153 32 P CA 1.851 64.944 63.100 -0.011 0.000 0.853 32 P CB -0.510 31.218 31.700 0.048 0.000 0.788 33 H N -0.497 118.570 119.070 -0.006 0.000 2.457 33 H HA 0.055 4.611 4.556 -0.001 0.000 0.294 33 H C 0.923 176.246 175.328 -0.008 0.000 1.064 33 H CA 0.303 56.348 56.048 -0.006 0.000 1.330 33 H CB -0.991 28.768 29.762 -0.005 0.000 1.395 33 H HN 0.152 nan 8.280 nan 0.000 0.541 34 I N 2.697 122.972 120.570 -0.491 0.000 2.294 34 I HA 0.103 4.277 4.170 0.006 0.000 0.295 34 I C 0.494 176.518 176.117 -0.155 0.000 1.098 34 I CA -0.021 61.102 61.300 -0.295 0.000 1.277 34 I CB 0.677 38.457 38.000 -0.366 0.000 1.434 34 I HN 0.080 nan 8.210 nan 0.000 0.498 35 R N 2.765 123.217 120.500 -0.080 0.000 2.531 35 R HA 0.291 4.635 4.340 0.006 0.000 0.316 35 R C -0.207 176.072 176.300 -0.034 0.000 0.955 35 R CA -0.024 56.044 56.100 -0.053 0.000 1.120 35 R CB 0.841 31.124 30.300 -0.029 0.000 1.361 35 R HN 0.345 nan 8.270 nan 0.000 0.534 36 S N 0.929 116.609 115.700 -0.033 0.000 2.501 36 S HA 0.611 5.085 4.470 0.006 0.000 0.301 36 S C -1.091 173.490 174.600 -0.032 0.000 1.096 36 S CA -0.475 57.713 58.200 -0.021 0.000 1.063 36 S CB 1.943 65.138 63.200 -0.009 0.000 1.042 36 S HN 0.052 nan 8.310 nan 0.000 0.494 37 L N 2.499 123.707 121.223 -0.025 0.000 2.438 37 L HA 0.709 5.053 4.340 0.006 0.000 0.270 37 L C -0.110 176.749 176.870 -0.018 0.000 0.972 37 L CA 0.009 54.830 54.840 -0.033 0.000 0.831 37 L CB 1.565 43.594 42.059 -0.051 0.000 1.273 37 L HN 0.749 nan 8.230 nan 0.000 0.405 38 G N 5.438 114.227 108.800 -0.020 0.000 2.335 38 G HA2 0.608 4.572 3.960 0.006 0.000 0.316 38 G HA3 0.608 4.572 3.960 0.006 0.000 0.316 38 G C -1.165 173.729 174.900 -0.010 0.000 1.129 38 G CA -0.473 44.620 45.100 -0.012 0.000 0.899 38 G HN 0.520 nan 8.290 nan 0.000 0.448 39 L N 2.587 123.809 121.223 -0.002 0.000 2.317 39 L HA 0.693 5.037 4.340 0.006 0.000 0.281 39 L C -0.242 176.629 176.870 0.002 0.000 1.024 39 L CA -0.858 53.985 54.840 0.005 0.000 0.810 39 L CB 1.975 44.042 42.059 0.014 0.000 1.240 39 L HN 0.423 nan 8.230 nan 0.000 0.427 40 I N 2.063 122.634 120.570 0.001 0.000 2.692 40 I HA 0.476 4.650 4.170 0.006 0.000 0.293 40 I C -0.866 175.245 176.117 -0.009 0.000 1.200 40 I CA 0.011 61.306 61.300 -0.007 0.000 1.036 40 I CB 2.289 40.280 38.000 -0.016 0.000 1.258 40 I HN 0.765 nan 8.210 nan 0.000 0.421 41 S N 5.800 121.491 115.700 -0.015 0.000 2.526 41 S HA 0.986 5.460 4.470 0.006 0.000 0.293 41 S C -0.727 173.849 174.600 -0.040 0.000 1.092 41 S CA -0.497 57.689 58.200 -0.023 0.000 0.980 41 S CB 2.055 65.249 63.200 -0.010 0.000 1.048 41 S HN 0.943 nan 8.310 nan 0.000 0.483 42 A N 1.315 124.098 122.820 -0.062 0.000 2.532 42 A HA 0.730 5.054 4.320 0.006 0.000 0.290 42 A C -0.135 177.396 177.584 -0.087 0.000 1.143 42 A CA -0.563 51.430 52.037 -0.073 0.000 0.728 42 A CB 0.969 19.916 19.000 -0.089 0.000 1.317 42 A HN 0.872 nan 8.150 nan 0.000 0.414 43 D N -0.332 120.014 120.400 -0.090 0.000 2.340 43 D HA 0.141 4.784 4.640 0.006 0.000 0.220 43 D C 0.234 176.442 176.300 -0.153 0.000 1.039 43 D CA 0.768 54.708 54.000 -0.101 0.000 0.866 43 D CB 0.325 41.075 40.800 -0.083 0.000 0.913 43 D HN 0.289 nan 8.370 nan 0.000 0.523 44 S N 0.408 116.003 115.700 -0.175 0.000 2.779 44 S HA 0.181 4.655 4.470 0.006 0.000 0.293 44 S C 0.471 174.935 174.600 -0.228 0.000 1.150 44 S CA -0.594 57.466 58.200 -0.233 0.000 1.057 44 S CB 1.120 64.195 63.200 -0.209 0.000 1.021 44 S HN 0.161 nan 8.310 nan 0.000 0.485 45 D N 3.802 124.051 120.400 -0.252 0.000 2.084 45 D HA -0.160 4.484 4.640 0.006 0.000 0.196 45 D C 0.826 176.843 176.300 -0.471 0.000 0.985 45 D CA 1.261 55.024 54.000 -0.396 0.000 0.826 45 D CB -0.316 40.338 40.800 -0.243 0.000 0.978 45 D HN 0.596 nan 8.370 nan 0.000 0.456 46 D N 0.534 120.914 120.400 -0.033 0.000 2.117 46 D HA -0.090 4.554 4.640 0.006 0.000 0.198 46 D C 2.423 178.628 176.300 -0.158 0.000 0.982 46 D CA 0.700 54.746 54.000 0.077 0.000 0.828 46 D CB 0.057 40.911 40.800 0.091 0.000 0.967 46 D HN 0.141 nan 8.370 nan 0.000 0.464 47 V N 1.388 121.235 119.914 -0.112 0.000 2.332 47 V HA -0.240 3.884 4.120 0.006 0.000 0.248 47 V C 2.549 178.560 176.094 -0.137 0.000 1.055 47 V CA 1.898 64.097 62.300 -0.169 0.000 1.038 47 V CB -0.772 30.993 31.823 -0.097 0.000 0.651 47 V HN 0.220 nan 8.190 nan 0.000 0.450 48 T N -1.103 113.349 114.554 -0.170 0.000 2.821 48 T HA -0.164 4.190 4.350 0.006 0.000 0.267 48 T C 1.771 176.441 174.700 -0.049 0.000 1.046 48 T CA 1.515 63.520 62.100 -0.158 0.000 1.139 48 T CB -0.330 68.387 68.868 -0.252 0.000 0.871 48 T HN 0.454 nan 8.240 nan 0.000 0.454 49 Y N 1.037 121.392 120.300 0.090 0.000 2.242 49 Y HA 0.078 4.631 4.550 0.006 0.000 0.291 49 Y C 2.153 178.181 175.900 0.214 0.000 1.137 49 Y CA -0.243 58.008 58.100 0.251 0.000 1.181 49 Y CB -0.778 37.899 38.460 0.362 0.000 0.989 49 Y HN 0.233 nan 8.280 nan 0.000 0.527 50 I N -0.674 120.012 120.570 0.193 0.000 2.315 50 I HA -0.271 3.903 4.170 0.006 0.000 0.248 50 I C 2.533 178.671 176.117 0.036 0.000 1.117 50 I CA 1.097 62.446 61.300 0.080 0.000 1.404 50 I CB -0.559 37.378 38.000 -0.104 0.000 1.071 50 I HN 0.138 nan 8.210 nan 0.000 0.419 51 A N 0.795 123.620 122.820 0.008 0.000 1.902 51 A HA -0.153 4.171 4.320 0.006 0.000 0.217 51 A C 2.552 180.116 177.584 -0.034 0.000 1.181 51 A CA 1.802 53.824 52.037 -0.024 0.000 0.623 51 A CB -0.815 18.188 19.000 0.006 0.000 0.818 51 A HN 0.415 nan 8.150 nan 0.000 0.443 52 A N -0.002 122.826 122.820 0.014 0.000 1.877 52 A HA -0.218 4.106 4.320 0.006 0.000 0.216 52 A C 1.847 179.427 177.584 -0.007 0.000 1.186 52 A CA 2.224 54.239 52.037 -0.036 0.000 0.620 52 A CB -0.776 18.154 19.000 -0.117 0.000 0.822 52 A HN 0.561 nan 8.150 nan 0.000 0.443 53 D N -0.782 119.695 120.400 0.129 0.000 2.117 53 D HA -0.197 4.447 4.640 0.006 0.000 0.197 53 D C 1.905 178.211 176.300 0.011 0.000 0.987 53 D CA 1.598 55.686 54.000 0.147 0.000 0.829 53 D CB -0.114 40.805 40.800 0.197 0.000 0.961 53 D HN 0.454 nan 8.370 nan 0.000 0.460 54 E N -0.038 120.119 120.200 -0.071 0.000 2.110 54 E HA -0.116 4.238 4.350 0.006 0.000 0.193 54 E C 1.841 178.349 176.600 -0.153 0.000 0.988 54 E CA 1.402 57.687 56.400 -0.193 0.000 0.804 54 E CB -0.550 28.849 29.700 -0.502 0.000 0.745 54 E HN 0.314 nan 8.360 nan 0.000 0.458 55 A N -0.130 122.623 122.820 -0.112 0.000 1.933 55 A HA -0.180 4.144 4.320 0.006 0.000 0.218 55 A C 2.407 179.965 177.584 -0.043 0.000 1.175 55 A CA 2.286 54.281 52.037 -0.071 0.000 0.628 55 A CB -1.344 17.621 19.000 -0.058 0.000 0.814 55 A HN 0.478 nan 8.150 nan 0.000 0.444 56 T N -2.860 111.676 114.554 -0.029 0.000 3.163 56 T HA 0.043 4.397 4.350 0.006 0.000 0.260 56 T C 1.424 176.118 174.700 -0.009 0.000 1.156 56 T CA 1.399 63.494 62.100 -0.009 0.000 1.072 56 T CB -0.156 68.723 68.868 0.017 0.000 0.937 56 T HN 0.558 nan 8.240 nan 0.000 0.528 57 K N -0.065 120.321 120.400 -0.024 0.000 2.313 57 K HA 0.181 4.505 4.320 0.006 0.000 0.197 57 K C 2.113 178.701 176.600 -0.019 0.000 1.061 57 K CA 0.160 56.434 56.287 -0.021 0.000 0.980 57 K CB 0.270 32.752 32.500 -0.030 0.000 0.888 57 K HN 0.205 nan 8.250 nan 0.000 0.502 58 Q N -0.110 119.673 119.800 -0.027 0.000 2.360 58 Q HA 0.229 4.573 4.340 0.006 0.000 0.202 58 Q C 0.071 176.066 176.000 -0.008 0.000 0.915 58 Q CA 0.141 55.935 55.803 -0.015 0.000 0.943 58 Q CB 1.311 30.039 28.738 -0.016 0.000 1.064 58 Q HN 0.181 nan 8.270 nan 0.000 0.511 59 A N -0.215 122.599 122.820 -0.009 0.000 2.586 59 A HA 0.586 4.910 4.320 0.006 0.000 0.290 59 A C -0.871 176.714 177.584 0.000 0.000 1.086 59 A CA -0.707 51.328 52.037 -0.003 0.000 0.665 59 A CB 0.546 19.544 19.000 -0.004 0.000 1.279 59 A HN 0.138 nan 8.150 nan 0.000 0.423 60 M N 1.886 121.490 119.600 0.006 0.000 3.742 60 M HA 0.277 4.761 4.480 0.006 0.000 0.197 60 M C -0.129 176.187 176.300 0.027 0.000 1.417 60 M CA 0.025 55.334 55.300 0.015 0.000 1.653 60 M CB -0.815 31.795 32.600 0.017 0.000 1.079 60 M HN 0.605 nan 8.290 nan 0.000 0.558 61 V N -1.644 118.280 119.914 0.016 0.000 2.960 61 V HA 0.820 4.944 4.120 0.006 0.000 0.315 61 V C -0.786 175.315 176.094 0.012 0.000 1.087 61 V CA -0.806 61.502 62.300 0.012 0.000 0.982 61 V CB 2.210 34.027 31.823 -0.010 0.000 1.039 61 V HN 0.577 nan 8.190 nan 0.000 0.437 62 E N 1.004 121.207 120.200 0.005 0.000 2.356 62 E HA 0.641 4.995 4.350 0.006 0.000 0.275 62 E C -1.634 174.937 176.600 -0.049 0.000 0.904 62 E CA -1.084 55.315 56.400 -0.000 0.000 0.757 62 E CB 2.370 32.098 29.700 0.045 0.000 1.232 62 E HN 0.494 nan 8.360 nan 0.000 0.442 63 V N 3.167 123.018 119.914 -0.105 0.000 2.415 63 V HA -0.023 4.101 4.120 0.006 0.000 0.267 63 V C 1.074 177.120 176.094 -0.081 0.000 1.042 63 V CA -0.095 62.085 62.300 -0.200 0.000 1.000 63 V CB 0.784 32.239 31.823 -0.614 0.000 1.015 63 V HN 0.719 nan 8.190 nan 0.000 0.478 64 V N 4.899 124.787 119.914 -0.044 0.000 2.488 64 V HA -0.011 4.113 4.120 0.006 0.000 0.246 64 V C 0.290 176.443 176.094 0.099 0.000 1.046 64 V CA 1.363 63.668 62.300 0.008 0.000 1.053 64 V CB -0.330 31.481 31.823 -0.020 0.000 0.679 64 V HN 0.811 nan 8.190 nan 0.000 0.458 65 Y N -1.274 118.987 120.300 -0.064 0.000 2.519 65 Y HA 0.659 5.212 4.550 0.005 0.000 0.336 65 Y C -0.240 175.662 175.900 0.002 0.000 1.089 65 Y CA -0.422 57.666 58.100 -0.021 0.000 1.025 65 Y CB 2.084 40.528 38.460 -0.028 0.000 1.318 65 Y HN -0.059 nan 8.280 nan 0.000 0.452 66 G N 4.386 112.923 108.800 -0.438 0.000 2.513 66 G HA2 0.561 4.525 3.960 0.006 0.000 0.282 66 G HA3 0.561 4.525 3.960 0.006 0.000 0.282 66 G C -2.221 172.578 174.900 -0.168 0.000 1.397 66 G CA -0.732 44.317 45.100 -0.085 0.000 1.291 66 G HN 0.637 nan 8.290 nan 0.000 0.596 67 R N 0.856 121.359 120.500 0.005 0.000 2.668 67 R HA 0.729 5.073 4.340 0.006 0.000 0.272 67 R C 0.084 176.476 176.300 0.154 0.000 1.019 67 R CA -0.377 55.749 56.100 0.044 0.000 0.894 67 R CB 1.800 32.063 30.300 -0.062 0.000 1.228 67 R HN 0.767 nan 8.270 nan 0.000 0.460 68 S N 3.087 118.866 115.700 0.131 0.000 2.687 68 S HA 0.627 5.101 4.470 0.006 0.000 0.283 68 S C -0.225 174.327 174.600 -0.079 0.000 1.170 68 S CA -0.886 57.348 58.200 0.056 0.000 1.008 68 S CB 0.884 64.156 63.200 0.120 0.000 1.026 68 S HN 0.428 nan 8.310 nan 0.000 0.541 69 L N 1.238 122.420 121.223 -0.068 0.000 2.343 69 L HA 0.416 4.760 4.340 0.006 0.000 0.275 69 L C -0.753 176.075 176.870 -0.070 0.000 1.056 69 L CA -1.108 53.668 54.840 -0.106 0.000 0.804 69 L CB 0.376 42.433 42.059 -0.003 0.000 1.203 69 L HN 0.686 nan 8.230 nan 0.000 0.440 70 Y N 1.659 122.009 120.300 0.082 0.000 2.650 70 Y HA 0.163 4.718 4.550 0.007 0.000 0.331 70 Y C 1.098 177.044 175.900 0.076 0.000 1.165 70 Y CA 0.692 58.835 58.100 0.071 0.000 1.473 70 Y CB 0.232 38.724 38.460 0.052 0.000 1.224 70 Y HN 0.806 nan 8.280 nan 0.000 0.533 71 A N 1.978 124.939 122.820 0.236 0.000 3.383 71 A HA 0.001 4.324 4.320 0.006 0.000 0.264 71 A C 1.154 178.899 177.584 0.268 0.000 1.154 71 A CA 1.082 53.221 52.037 0.170 0.000 1.179 71 A CB -2.037 16.988 19.000 0.042 0.000 1.133 71 A HN 2.339 nan 8.150 nan 0.000 0.933 72 G N -2.737 106.185 108.800 0.203 0.000 2.782 72 G HA2 0.311 4.275 3.960 0.006 0.000 0.228 72 G HA3 0.311 4.275 3.960 0.006 0.000 0.228 72 G C 0.979 175.946 174.900 0.111 0.000 1.372 72 G CA 1.151 46.342 45.100 0.153 0.000 0.862 72 G HN 2.077 nan 8.290 nan 0.000 0.547 73 A N -0.512 122.324 122.820 0.027 0.000 1.908 73 A HA 0.268 4.591 4.320 0.006 0.000 0.218 73 A C 2.989 180.544 177.584 -0.050 0.000 1.181 73 A CA 3.506 55.532 52.037 -0.018 0.000 0.627 73 A CB -0.953 18.011 19.000 -0.059 0.000 0.818 73 A HN 2.509 nan 8.150 nan 0.000 0.445 74 A N -1.204 121.548 122.820 -0.114 0.000 2.125 74 A HA -0.077 4.247 4.320 0.006 0.000 0.219 74 A C 1.234 178.506 177.584 -0.520 0.000 1.156 74 A CA 1.593 53.441 52.037 -0.316 0.000 0.671 74 A CB -0.646 18.111 19.000 -0.405 0.000 0.794 74 A HN 0.726 nan 8.150 nan 0.000 0.459 75 H N -1.375 117.720 119.070 0.041 0.000 2.492 75 H HA 0.419 4.979 4.556 0.006 0.000 0.264 75 H C 0.960 176.316 175.328 0.046 0.000 1.150 75 H CA -0.126 55.949 56.048 0.045 0.000 0.962 75 H CB 0.116 29.911 29.762 0.055 0.000 1.766 75 H HN 0.362 nan 8.280 nan 0.000 0.589 76 G N 1.509 110.357 108.800 0.081 0.000 2.606 76 G HA2 0.124 4.088 3.960 0.006 0.000 0.252 76 G HA3 0.124 4.088 3.960 0.006 0.000 0.252 76 G C -0.843 174.093 174.900 0.059 0.000 1.206 76 G CA -1.001 44.139 45.100 0.067 0.000 0.861 76 G HN 0.170 nan 8.290 nan 0.000 0.561 77 P HA 0.053 nan 4.420 nan 0.000 0.227 77 P C 0.374 177.692 177.300 0.030 0.000 1.161 77 P CA 0.784 63.912 63.100 0.047 0.000 0.788 77 P CB 0.397 32.127 31.700 0.050 0.000 0.822 78 S N -1.853 113.860 115.700 0.023 0.000 2.567 78 S HA 0.376 4.850 4.470 0.006 0.000 0.270 78 S C -2.568 172.035 174.600 0.005 0.000 1.152 78 S CA -1.007 57.200 58.200 0.013 0.000 0.835 78 S CB 1.451 64.658 63.200 0.012 0.000 1.115 78 S HN -0.245 nan 8.310 nan 0.000 0.459 79 P HA -0.081 nan 4.420 nan 0.000 0.220 79 P C 1.523 178.819 177.300 -0.008 0.000 1.148 79 P CA 2.028 65.124 63.100 -0.007 0.000 0.803 79 P CB -0.571 31.125 31.700 -0.007 0.000 0.782 80 T N -3.215 111.337 114.554 -0.004 0.000 3.055 80 T HA 0.176 4.530 4.350 0.006 0.000 0.265 80 T C 1.982 176.680 174.700 -0.004 0.000 1.111 80 T CA 0.800 62.898 62.100 -0.004 0.000 1.118 80 T CB -0.685 68.183 68.868 -0.001 0.000 0.909 80 T HN 0.018 nan 8.240 nan 0.000 0.501 81 A N 1.511 124.331 122.820 0.000 0.000 1.929 81 A HA 0.487 4.811 4.320 0.006 0.000 0.216 81 A C 2.111 179.690 177.584 -0.008 0.000 1.176 81 A CA 1.262 53.301 52.037 0.004 0.000 0.628 81 A CB -1.477 17.532 19.000 0.016 0.000 0.816 81 A HN 1.185 nan 8.150 nan 0.000 0.444 82 G N 0.464 109.254 108.800 -0.017 0.000 2.622 82 G HA2 -0.378 3.586 3.960 0.006 0.000 0.307 82 G HA3 -0.378 3.586 3.960 0.006 0.000 0.307 82 G C 0.363 175.246 174.900 -0.030 0.000 1.226 82 G CA 1.100 46.179 45.100 -0.035 0.000 0.997 82 G HN 1.280 nan 8.290 nan 0.000 0.551 83 E N -1.354 118.816 120.200 -0.051 0.000 2.862 83 E HA 0.486 4.840 4.350 0.006 0.000 0.204 83 E C 0.011 176.576 176.600 -0.060 0.000 0.966 83 E CA 0.179 56.555 56.400 -0.041 0.000 1.257 83 E CB 0.506 30.179 29.700 -0.046 0.000 1.053 83 E HN 1.388 nan 8.360 nan 0.000 0.487 84 V N -0.952 118.923 119.914 -0.065 0.000 3.147 84 V HA 0.642 4.766 4.120 0.006 0.000 0.299 84 V C -1.526 174.558 176.094 -0.016 0.000 1.302 84 V CA -1.191 61.068 62.300 -0.068 0.000 1.015 84 V CB 1.989 33.685 31.823 -0.212 0.000 1.086 84 V HN 0.150 nan 8.190 nan 0.000 0.437 85 L N 3.203 124.454 121.223 0.047 0.000 2.439 85 L HA 0.777 5.121 4.340 0.006 0.000 0.270 85 L C -1.308 175.636 176.870 0.123 0.000 0.972 85 L CA -0.283 54.606 54.840 0.082 0.000 0.836 85 L CB 1.587 43.720 42.059 0.124 0.000 1.255 85 L HN 0.671 nan 8.230 nan 0.000 0.404 86 I N 5.628 126.237 120.570 0.065 0.000 2.441 86 I HA 0.441 4.615 4.170 0.006 0.000 0.295 86 I C -0.479 175.663 176.117 0.042 0.000 0.994 86 I CA -0.470 60.860 61.300 0.050 0.000 1.144 86 I CB 1.927 39.917 38.000 -0.016 0.000 1.314 86 I HN 0.699 nan 8.210 nan 0.000 0.445 87 M N 7.195 126.827 119.600 0.052 0.000 2.078 87 M HA 0.445 4.929 4.480 0.006 0.000 0.320 87 M C -0.808 175.475 176.300 -0.027 0.000 0.969 87 M CA -0.463 54.849 55.300 0.019 0.000 0.929 87 M CB 1.763 34.385 32.600 0.036 0.000 1.504 87 M HN 0.272 nan 8.290 nan 0.000 0.419 88 L N 2.521 123.719 121.223 -0.043 0.000 2.292 88 L HA 0.683 5.027 4.340 0.006 0.000 0.284 88 L C 0.619 177.462 176.870 -0.046 0.000 1.065 88 L CA -0.542 54.264 54.840 -0.056 0.000 0.806 88 L CB 1.427 43.456 42.059 -0.050 0.000 1.175 88 L HN 0.754 nan 8.230 nan 0.000 0.431 89 G N 1.450 110.221 108.800 -0.047 0.000 2.388 89 G HA2 0.679 4.643 3.960 0.006 0.000 0.330 89 G HA3 0.679 4.643 3.960 0.006 0.000 0.330 89 G C -0.545 174.339 174.900 -0.028 0.000 1.142 89 G CA -0.356 44.713 45.100 -0.052 0.000 0.908 89 G HN 0.756 nan 8.290 nan 0.000 0.473 90 G N 0.929 109.715 108.800 -0.024 0.000 2.694 90 G HA2 0.717 4.681 3.960 0.006 0.000 0.290 90 G HA3 0.717 4.681 3.960 0.006 0.000 0.290 90 G C -2.017 172.894 174.900 0.018 0.000 1.386 90 G CA -1.050 44.056 45.100 0.011 0.000 0.872 90 G HN 0.302 nan 8.290 nan 0.000 0.475 91 P HA 0.030 nan 4.420 nan 0.000 0.227 91 P C -0.053 177.264 177.300 0.028 0.000 1.161 91 P CA 0.711 63.847 63.100 0.059 0.000 0.788 91 P CB 0.172 31.921 31.700 0.083 0.000 0.822 92 N N -3.371 115.340 118.700 0.019 0.000 2.823 92 N HA 0.262 5.006 4.740 0.006 0.000 0.251 92 N C -2.863 172.651 175.510 0.007 0.000 1.392 92 N CA -1.906 51.150 53.050 0.011 0.000 0.864 92 N CB 0.088 38.583 38.487 0.013 0.000 1.481 92 N HN -0.421 nan 8.380 nan 0.000 0.508 93 P HA -0.112 nan 4.420 nan 0.000 0.218 93 P C 0.965 178.267 177.300 0.003 0.000 1.148 93 P CA 2.082 65.184 63.100 0.003 0.000 0.822 93 P CB 0.019 31.721 31.700 0.003 0.000 0.784 94 A N 0.010 122.833 122.820 0.005 0.000 1.877 94 A HA -0.207 4.117 4.320 0.006 0.000 0.216 94 A C 2.213 179.799 177.584 0.004 0.000 1.186 94 A CA 1.485 53.524 52.037 0.004 0.000 0.620 94 A CB -1.045 17.958 19.000 0.005 0.000 0.822 94 A HN 0.064 nan 8.150 nan 0.000 0.443 95 E N -0.114 120.090 120.200 0.006 0.000 2.077 95 E HA -0.114 4.240 4.350 0.006 0.000 0.193 95 E C 2.236 178.838 176.600 0.002 0.000 0.989 95 E CA 1.266 57.669 56.400 0.006 0.000 0.800 95 E CB -0.696 29.011 29.700 0.011 0.000 0.746 95 E HN 0.359 nan 8.360 nan 0.000 0.452 96 V N 1.555 121.469 119.914 0.001 0.000 2.332 96 V HA -0.273 3.851 4.120 0.006 0.000 0.248 96 V C 2.446 178.538 176.094 -0.004 0.000 1.055 96 V CA 1.866 64.163 62.300 -0.005 0.000 1.038 96 V CB -0.422 31.397 31.823 -0.006 0.000 0.651 96 V HN 0.207 nan 8.190 nan 0.000 0.450 97 R N -0.288 120.211 120.500 -0.001 0.000 2.092 97 R HA -0.076 4.268 4.340 0.006 0.000 0.231 97 R C 2.408 178.709 176.300 0.001 0.000 1.119 97 R CA 1.326 57.426 56.100 -0.000 0.000 0.970 97 R CB -0.512 29.789 30.300 0.001 0.000 0.864 97 R HN 0.549 nan 8.270 nan 0.000 0.440 98 A N 0.764 123.585 122.820 0.002 0.000 1.898 98 A HA -0.069 4.255 4.320 0.006 0.000 0.216 98 A C 2.363 179.948 177.584 0.002 0.000 1.181 98 A CA 1.707 53.746 52.037 0.004 0.000 0.620 98 A CB -1.050 17.952 19.000 0.004 0.000 0.819 98 A HN 0.450 nan 8.150 nan 0.000 0.442 99 G N -0.066 108.732 108.800 -0.004 0.000 2.446 99 G HA2 -0.192 3.772 3.960 0.006 0.000 0.217 99 G HA3 -0.192 3.772 3.960 0.006 0.000 0.217 99 G C 1.565 176.458 174.900 -0.011 0.000 1.168 99 G CA 1.074 46.167 45.100 -0.012 0.000 0.771 99 G HN 0.424 nan 8.290 nan 0.000 0.551 100 L N 0.470 121.688 121.223 -0.008 0.000 2.046 100 L HA -0.084 4.260 4.340 0.006 0.000 0.208 100 L C 2.572 179.444 176.870 0.003 0.000 1.077 100 L CA 1.214 56.051 54.840 -0.006 0.000 0.747 100 L CB -0.401 41.655 42.059 -0.006 0.000 0.896 100 L HN 0.113 nan 8.230 nan 0.000 0.432 101 D N 0.219 120.624 120.400 0.008 0.000 2.123 101 D HA -0.175 4.468 4.640 0.006 0.000 0.196 101 D C 2.224 178.545 176.300 0.035 0.000 0.992 101 D CA 1.542 55.551 54.000 0.016 0.000 0.833 101 D CB -0.091 40.717 40.800 0.014 0.000 0.954 101 D HN 0.329 nan 8.370 nan 0.000 0.455 102 A N 0.405 123.248 122.820 0.037 0.000 1.930 102 A HA -0.124 4.200 4.320 0.006 0.000 0.217 102 A C 2.251 179.891 177.584 0.093 0.000 1.175 102 A CA 1.092 53.174 52.037 0.074 0.000 0.627 102 A CB -0.461 18.549 19.000 0.016 0.000 0.815 102 A HN 0.138 nan 8.150 nan 0.000 0.443 103 M N -0.739 118.880 119.600 0.032 0.000 2.132 103 M HA -0.090 4.394 4.480 0.006 0.000 0.263 103 M C 2.105 178.430 176.300 0.041 0.000 1.065 103 M CA 1.473 56.787 55.300 0.024 0.000 1.122 103 M CB -0.513 32.082 32.600 -0.008 0.000 1.365 103 M HN 0.419 nan 8.290 nan 0.000 0.411 104 I N 0.155 120.741 120.570 0.027 0.000 2.127 104 I HA -0.284 3.890 4.170 0.006 0.000 0.241 104 I C 2.726 178.852 176.117 0.016 0.000 1.075 104 I CA 1.402 62.709 61.300 0.012 0.000 1.334 104 I CB -0.696 37.307 38.000 0.004 0.000 1.040 104 I HN 0.253 nan 8.210 nan 0.000 0.405 105 A N 0.013 122.853 122.820 0.034 0.000 1.917 105 A HA -0.263 4.061 4.320 0.006 0.000 0.219 105 A C 2.180 179.725 177.584 -0.065 0.000 1.182 105 A CA 1.764 53.797 52.037 -0.007 0.000 0.633 105 A CB -1.076 17.934 19.000 0.016 0.000 0.819 105 A HN 0.500 nan 8.150 nan 0.000 0.448 106 H N -1.451 117.597 119.070 -0.037 0.000 2.529 106 H HA 0.147 4.707 4.556 0.007 0.000 0.277 106 H C 1.812 177.095 175.328 -0.075 0.000 0.999 106 H CA 1.051 57.068 56.048 -0.052 0.000 1.256 106 H CB 0.134 29.869 29.762 -0.045 0.000 1.402 106 H HN 0.483 nan 8.280 nan 0.000 0.566 107 I N 0.271 120.854 120.570 0.022 0.000 2.584 107 I HA -0.124 4.050 4.170 0.006 0.000 0.255 107 I C 1.993 178.078 176.117 -0.053 0.000 1.145 107 I CA 0.869 62.151 61.300 -0.031 0.000 1.462 107 I CB 0.138 38.118 38.000 -0.034 0.000 1.102 107 I HN 0.156 nan 8.210 nan 0.000 0.433 108 E N 0.417 120.587 120.200 -0.050 0.000 2.140 108 E HA 0.022 4.376 4.350 0.006 0.000 0.191 108 E C 0.406 176.963 176.600 -0.071 0.000 0.973 108 E CA 0.548 56.915 56.400 -0.055 0.000 0.829 108 E CB 0.300 29.974 29.700 -0.043 0.000 0.781 108 E HN 0.296 nan 8.360 nan 0.000 0.466 109 N N 0.206 118.847 118.700 -0.098 0.000 2.679 109 N HA 0.194 4.938 4.740 0.006 0.000 0.302 109 N C -0.508 174.899 175.510 -0.172 0.000 1.941 109 N CA 0.022 53.002 53.050 -0.117 0.000 0.875 109 N CB 1.601 40.021 38.487 -0.111 0.000 1.278 109 N HN 0.101 nan 8.380 nan 0.000 0.490 110 G N -0.393 108.318 108.800 -0.150 0.000 3.321 110 G HA2 0.556 4.520 3.960 0.006 0.000 0.169 110 G HA3 0.556 4.520 3.960 0.006 0.000 0.169 110 G C -0.977 173.817 174.900 -0.176 0.000 1.153 110 G CA -0.210 44.797 45.100 -0.154 0.000 1.007 110 G HN 0.264 nan 8.290 nan 0.000 0.668 111 A N -0.313 122.318 122.820 -0.314 0.000 2.520 111 A HA 0.635 4.959 4.320 0.006 0.000 0.245 111 A C 0.312 177.685 177.584 -0.352 0.000 1.072 111 A CA 1.005 52.659 52.037 -0.639 0.000 0.761 111 A CB -0.243 18.126 19.000 -1.053 0.000 1.004 111 A HN 2.043 nan 8.150 nan 0.000 0.499 112 A N 2.332 124.974 122.820 -0.297 0.000 2.488 112 A HA 0.671 4.995 4.320 0.006 0.000 0.298 112 A C -0.585 176.863 177.584 -0.226 0.000 1.044 112 A CA -0.626 51.299 52.037 -0.186 0.000 0.693 112 A CB 0.502 19.421 19.000 -0.134 0.000 1.272 112 A HN 0.638 nan 8.150 nan 0.000 0.402 113 F N 0.887 120.624 119.950 -0.355 0.000 2.535 113 F HA 0.360 4.891 4.527 0.006 0.000 0.332 113 F C 1.239 176.714 175.800 -0.542 0.000 1.208 113 F CA 1.315 59.045 58.000 -0.450 0.000 1.330 113 F CB 0.680 39.409 39.000 -0.451 0.000 1.167 113 F HN 0.596 nan 8.300 nan 0.000 0.597 114 Q N 0.047 119.511 119.800 -0.559 0.000 2.423 114 Q HA 0.265 4.608 4.340 0.006 0.000 0.278 114 Q C -1.618 174.163 176.000 -0.364 0.000 1.097 114 Q CA -0.920 54.569 55.803 -0.525 0.000 0.809 114 Q CB 1.923 30.342 28.738 -0.532 0.000 1.391 114 Q HN 0.543 nan 8.270 nan 0.000 0.428 115 W N 0.568 121.915 121.300 0.078 0.000 2.253 115 W HA 0.265 4.929 4.660 0.007 0.000 0.322 115 W C 0.910 177.652 176.519 0.371 0.000 1.342 115 W CA -0.218 57.242 57.345 0.192 0.000 1.218 115 W CB 0.654 30.190 29.460 0.127 0.000 1.205 115 W HN 0.829 nan 8.180 nan 0.000 0.551 116 A N 3.169 126.395 122.820 0.678 0.000 2.072 116 A HA -0.015 4.309 4.320 0.006 0.000 0.216 116 A C 0.292 178.045 177.584 0.281 0.000 1.156 116 A CA 0.894 53.218 52.037 0.477 0.000 0.701 116 A CB -0.602 18.603 19.000 0.342 0.000 0.816 116 A HN 0.688 nan 8.150 nan 0.000 0.458 117 N N -2.082 116.792 118.700 0.292 0.000 2.525 117 N HA 0.328 5.072 4.740 0.006 0.000 0.270 117 N C -0.802 174.769 175.510 0.103 0.000 1.321 117 N CA -0.634 52.511 53.050 0.157 0.000 0.797 117 N CB 0.430 38.977 38.487 0.100 0.000 1.529 117 N HN -0.192 nan 8.380 nan 0.000 0.491 118 D N 0.029 120.453 120.400 0.040 0.000 2.178 118 D HA -0.040 4.604 4.640 0.006 0.000 0.202 118 D C 1.640 177.883 176.300 -0.096 0.000 0.974 118 D CA 1.521 55.510 54.000 -0.018 0.000 0.841 118 D CB -0.411 40.384 40.800 -0.008 0.000 0.953 118 D HN 0.707 nan 8.370 nan 0.000 0.478 119 A N 0.413 123.188 122.820 -0.075 0.000 2.019 119 A HA -0.185 4.139 4.320 0.006 0.000 0.219 119 A C 0.902 178.338 177.584 -0.246 0.000 1.164 119 A CA 0.958 52.925 52.037 -0.116 0.000 0.644 119 A CB -0.374 18.592 19.000 -0.058 0.000 0.805 119 A HN 0.310 nan 8.150 nan 0.000 0.449 120 Q N -1.406 118.208 119.800 -0.309 0.000 2.470 120 Q HA -0.227 4.117 4.340 0.006 0.000 0.294 120 Q C -0.461 175.219 176.000 -0.532 0.000 1.356 120 Q CA 0.716 56.032 55.803 -0.813 0.000 0.805 120 Q CB -1.504 26.294 28.738 -1.567 0.000 1.157 120 Q HN 1.005 nan 8.270 nan 0.000 0.431 121 D N -2.392 117.995 120.400 -0.022 0.000 2.469 121 D HA 0.093 4.737 4.640 0.006 0.000 0.213 121 D C -0.037 176.441 176.300 0.297 0.000 1.135 121 D CA 0.186 54.264 54.000 0.129 0.000 0.834 121 D CB 0.702 41.534 40.800 0.054 0.000 1.009 121 D HN 0.046 nan 8.370 nan 0.000 0.507 122 T N 0.358 115.161 114.554 0.415 0.000 2.848 122 T HA 0.783 5.137 4.350 0.006 0.000 0.285 122 T C -0.877 174.152 174.700 0.550 0.000 0.995 122 T CA -0.671 61.669 62.100 0.399 0.000 0.970 122 T CB 1.896 70.928 68.868 0.273 0.000 0.976 122 T HN 0.249 nan 8.240 nan 0.000 0.441 123 A N 2.847 125.949 122.820 0.469 0.000 2.454 123 A HA 1.007 5.331 4.320 0.006 0.000 0.302 123 A C -1.314 176.645 177.584 0.624 0.000 1.079 123 A CA -0.877 51.386 52.037 0.377 0.000 0.731 123 A CB 1.186 20.176 19.000 -0.015 0.000 1.299 123 A HN 0.869 nan 8.150 nan 0.000 0.413 124 F N -0.605 119.574 119.950 0.381 0.000 2.685 124 F HA 0.840 5.371 4.527 0.007 0.000 0.315 124 F C -1.750 174.123 175.800 0.123 0.000 1.126 124 F CA -1.573 56.659 58.000 0.387 0.000 0.950 124 F CB 1.405 40.577 39.000 0.286 0.000 1.360 124 F HN 0.554 nan 8.300 nan 0.000 0.469 125 L N 2.285 123.447 121.223 -0.101 0.000 2.409 125 L HA 0.902 5.246 4.340 0.006 0.000 0.272 125 L C -1.392 175.496 176.870 0.031 0.000 0.980 125 L CA -0.617 53.911 54.840 -0.520 0.000 0.826 125 L CB 1.792 43.074 42.059 -1.294 0.000 1.268 125 L HN 1.124 nan 8.230 nan 0.000 0.407 126 A N 3.624 126.495 122.820 0.086 0.000 2.702 126 A HA 0.611 4.935 4.320 0.006 0.000 0.305 126 A C -1.607 176.046 177.584 0.115 0.000 1.213 126 A CA -0.304 51.847 52.037 0.190 0.000 0.745 126 A CB -0.006 19.278 19.000 0.474 0.000 1.161 126 A HN 0.841 nan 8.150 nan 0.000 0.445 127 H N 0.975 120.021 119.070 -0.041 0.000 2.589 127 H HA 0.609 5.168 4.556 0.006 0.000 0.351 127 H C -1.275 174.044 175.328 -0.015 0.000 1.074 127 H CA -0.453 55.562 56.048 -0.054 0.000 1.203 127 H CB 1.790 31.467 29.762 -0.143 0.000 1.558 127 H HN 0.312 nan 8.280 nan 0.000 0.522 128 V N 6.265 125.835 119.914 -0.572 0.000 2.408 128 V HA 0.138 4.262 4.120 0.006 0.000 0.267 128 V C -0.180 175.646 176.094 -0.447 0.000 1.047 128 V CA -0.620 61.452 62.300 -0.381 0.000 0.937 128 V CB 1.088 32.767 31.823 -0.242 0.000 0.999 128 V HN 0.592 nan 8.190 nan 0.000 0.472 129 V N 5.785 125.602 119.914 -0.162 0.000 2.339 129 V HA 0.100 4.224 4.120 0.006 0.000 0.261 129 V C 1.395 177.445 176.094 -0.073 0.000 1.058 129 V CA 0.396 62.665 62.300 -0.052 0.000 0.897 129 V CB 0.814 32.637 31.823 -0.001 0.000 1.052 129 V HN 1.107 nan 8.190 nan 0.000 0.480 130 S N 4.137 119.797 115.700 -0.066 0.000 2.399 130 S HA -0.082 4.392 4.470 0.006 0.000 0.231 130 S C 1.084 175.662 174.600 -0.038 0.000 1.022 130 S CA 0.576 58.745 58.200 -0.053 0.000 0.983 130 S CB 0.044 63.218 63.200 -0.042 0.000 0.803 130 S HN 0.665 nan 8.310 nan 0.000 0.480 131 R N 2.363 122.846 120.500 -0.027 0.000 2.521 131 R HA 0.265 4.609 4.340 0.006 0.000 0.295 131 R C -0.968 175.315 176.300 -0.028 0.000 1.183 131 R CA -0.187 55.898 56.100 -0.026 0.000 0.957 131 R CB 1.074 31.364 30.300 -0.016 0.000 1.171 131 R HN 0.346 nan 8.270 nan 0.000 0.494 132 T N 0.516 115.046 114.554 -0.040 0.000 2.919 132 T HA 0.451 4.805 4.350 0.006 0.000 0.302 132 T C 0.823 175.509 174.700 -0.025 0.000 1.031 132 T CA -0.390 61.684 62.100 -0.044 0.000 1.127 132 T CB 1.654 70.476 68.868 -0.077 0.000 0.952 132 T HN 0.567 nan 8.240 nan 0.000 0.540 133 G N 0.734 109.530 108.800 -0.008 0.000 2.543 133 G HA2 0.412 4.376 3.960 0.006 0.000 0.267 133 G HA3 0.412 4.376 3.960 0.006 0.000 0.267 133 G C 1.203 176.120 174.900 0.027 0.000 1.406 133 G CA -0.232 44.875 45.100 0.011 0.000 1.048 133 G HN 0.908 nan 8.290 nan 0.000 0.548 134 S N -1.517 114.213 115.700 0.050 0.000 2.382 134 S HA -0.209 4.265 4.470 0.006 0.000 0.228 134 S C 2.042 176.708 174.600 0.111 0.000 1.027 134 S CA 1.664 59.902 58.200 0.063 0.000 0.991 134 S CB -0.633 62.605 63.200 0.063 0.000 0.823 134 S HN 0.551 nan 8.310 nan 0.000 0.469 135 Y N 2.750 123.042 120.300 -0.014 0.000 2.070 135 Y HA 0.017 4.571 4.550 0.007 0.000 0.279 135 Y C 2.132 178.020 175.900 -0.019 0.000 1.134 135 Y CA 1.234 59.327 58.100 -0.011 0.000 1.113 135 Y CB -0.855 37.608 38.460 0.005 0.000 0.981 135 Y HN 0.208 nan 8.280 nan 0.000 0.487 136 L N -0.084 121.052 121.223 -0.144 0.000 2.131 136 L HA -0.189 4.155 4.340 0.006 0.000 0.210 136 L C 2.436 179.198 176.870 -0.180 0.000 1.092 136 L CA 1.630 56.302 54.840 -0.280 0.000 0.759 136 L CB -0.878 41.020 42.059 -0.267 0.000 0.903 136 L HN 0.361 nan 8.230 nan 0.000 0.435 137 S N -1.961 113.682 115.700 -0.096 0.000 2.607 137 S HA -0.037 4.437 4.470 0.006 0.000 0.224 137 S C 1.861 176.434 174.600 -0.046 0.000 0.969 137 S CA 0.661 58.823 58.200 -0.062 0.000 0.927 137 S CB -0.031 63.147 63.200 -0.036 0.000 0.772 137 S HN 0.268 nan 8.310 nan 0.000 0.533 138 S N 1.547 117.213 115.700 -0.057 0.000 2.406 138 S HA 0.014 4.487 4.470 0.006 0.000 0.228 138 S C 0.851 175.419 174.600 -0.054 0.000 1.020 138 S CA 0.682 58.859 58.200 -0.039 0.000 0.965 138 S CB -0.504 62.678 63.200 -0.029 0.000 0.798 138 S HN 0.667 nan 8.310 nan 0.000 0.488 139 T N 3.274 117.783 114.554 -0.075 0.000 2.902 139 T HA 0.360 4.714 4.350 0.006 0.000 0.301 139 T C 0.224 174.907 174.700 -0.028 0.000 1.012 139 T CA -0.197 61.873 62.100 -0.050 0.000 1.151 139 T CB 0.685 69.554 68.868 0.001 0.000 0.946 139 T HN 0.317 nan 8.240 nan 0.000 0.542 140 A N 2.733 125.534 122.820 -0.031 0.000 2.537 140 A HA 0.476 4.800 4.320 0.006 0.000 0.260 140 A C 1.598 179.174 177.584 -0.014 0.000 1.082 140 A CA 0.294 52.318 52.037 -0.022 0.000 0.765 140 A CB -0.955 18.030 19.000 -0.025 0.000 1.019 140 A HN 1.523 nan 8.150 nan 0.000 0.507 141 G N 1.713 110.506 108.800 -0.012 0.000 2.231 141 G HA2 -0.169 3.795 3.960 0.006 0.000 0.206 141 G HA3 -0.169 3.795 3.960 0.006 0.000 0.206 141 G C 0.036 174.929 174.900 -0.011 0.000 0.996 141 G CA 0.007 45.102 45.100 -0.009 0.000 0.645 141 G HN 0.848 nan 8.290 nan 0.000 0.498 142 I N 2.775 123.336 120.570 -0.016 0.000 2.355 142 I HA 0.385 4.559 4.170 0.006 0.000 0.288 142 I C 0.054 176.151 176.117 -0.033 0.000 0.999 142 I CA -0.629 60.653 61.300 -0.030 0.000 1.163 142 I CB 1.760 39.733 38.000 -0.046 0.000 1.316 142 I HN -0.016 nan 8.210 nan 0.000 0.454 143 T N 6.496 121.031 114.554 -0.031 0.000 2.856 143 T HA 0.200 4.554 4.350 0.006 0.000 0.292 143 T C 0.156 174.839 174.700 -0.029 0.000 0.980 143 T CA -0.506 61.578 62.100 -0.026 0.000 1.091 143 T CB 1.316 70.171 68.868 -0.022 0.000 0.936 143 T HN 0.325 nan 8.240 nan 0.000 0.503 144 L N 3.543 124.753 121.223 -0.022 0.000 2.628 144 L HA 0.204 4.548 4.340 0.006 0.000 0.274 144 L C 1.290 178.148 176.870 -0.020 0.000 1.209 144 L CA 2.003 56.832 54.840 -0.019 0.000 0.930 144 L CB -0.938 41.115 42.059 -0.011 0.000 1.183 144 L HN 1.109 nan 8.230 nan 0.000 0.492 145 G N 3.810 112.597 108.800 -0.023 0.000 2.258 145 G HA2 -0.237 3.727 3.960 0.006 0.000 0.233 145 G HA3 -0.237 3.727 3.960 0.006 0.000 0.233 145 G C 0.207 175.090 174.900 -0.027 0.000 1.006 145 G CA 0.210 45.297 45.100 -0.022 0.000 0.620 145 G HN 0.625 nan 8.290 nan 0.000 0.511 146 D N 2.517 122.898 120.400 -0.032 0.000 2.377 146 D HA 0.539 5.183 4.640 0.006 0.000 0.245 146 D C -1.720 174.552 176.300 -0.046 0.000 1.196 146 D CA -0.919 53.060 54.000 -0.035 0.000 0.962 146 D CB 0.946 41.725 40.800 -0.034 0.000 1.127 146 D HN 0.265 nan 8.370 nan 0.000 0.471 147 P HA 0.467 nan 4.420 nan 0.000 0.281 147 P C -0.806 176.451 177.300 -0.072 0.000 1.281 147 P CA -0.609 62.457 63.100 -0.058 0.000 0.811 147 P CB 0.737 32.407 31.700 -0.051 0.000 1.154 148 M N -2.696 116.852 119.600 -0.087 0.000 2.694 148 M HA 0.757 5.241 4.480 0.006 0.000 0.276 148 M C -1.932 174.313 176.300 -0.092 0.000 1.167 148 M CA -1.006 54.234 55.300 -0.099 0.000 0.849 148 M CB 1.612 34.115 32.600 -0.162 0.000 1.705 148 M HN 0.211 nan 8.290 nan 0.000 0.504 149 A N 1.383 124.161 122.820 -0.069 0.000 2.292 149 A HA 0.690 5.014 4.320 0.006 0.000 0.319 149 A C -2.013 175.573 177.584 0.003 0.000 1.206 149 A CA -0.459 51.554 52.037 -0.040 0.000 0.835 149 A CB 0.584 19.557 19.000 -0.044 0.000 1.164 149 A HN 0.890 nan 8.150 nan 0.000 0.505 150 Y N 3.435 123.690 120.300 -0.076 0.000 2.417 150 Y HA 0.560 5.113 4.550 0.006 0.000 0.336 150 Y C -0.853 175.003 175.900 -0.074 0.000 0.961 150 Y CA -0.604 57.498 58.100 0.004 0.000 1.215 150 Y CB 0.742 39.184 38.460 -0.031 0.000 1.120 150 Y HN 0.552 nan 8.280 nan 0.000 0.499 151 L N 7.113 128.377 121.223 0.067 0.000 2.313 151 L HA 0.727 5.070 4.340 0.006 0.000 0.283 151 L C -1.138 175.703 176.870 -0.048 0.000 1.013 151 L CA -1.101 53.513 54.840 -0.377 0.000 0.816 151 L CB 1.574 42.977 42.059 -1.094 0.000 1.236 151 L HN 0.282 nan 8.230 nan 0.000 0.419 152 V N 1.977 121.994 119.914 0.170 0.000 2.733 152 V HA 0.943 5.066 4.120 0.006 0.000 0.306 152 V C -0.326 176.184 176.094 0.694 0.000 1.084 152 V CA -0.395 62.149 62.300 0.407 0.000 0.905 152 V CB 1.749 33.742 31.823 0.284 0.000 1.010 152 V HN 0.960 nan 8.190 nan 0.000 0.424 153 A N 5.592 128.856 122.820 0.740 0.000 2.566 153 A HA 0.948 5.272 4.320 0.006 0.000 0.290 153 A C -3.351 174.550 177.584 0.529 0.000 1.071 153 A CA -1.350 51.115 52.037 0.714 0.000 0.658 153 A CB 1.758 21.067 19.000 0.515 0.000 1.285 153 A HN 0.563 nan 8.150 nan 0.000 0.427 154 P HA 0.229 nan 4.420 nan 0.000 0.269 154 P C -1.924 175.432 177.300 0.094 0.000 1.215 154 P CA -0.697 62.401 63.100 -0.003 0.000 0.780 154 P CB 0.161 31.820 31.700 -0.068 0.000 0.898 155 P HA -0.256 nan 4.420 nan 0.000 0.222 155 P C 1.468 178.836 177.300 0.114 0.000 1.147 155 P CA 1.528 64.684 63.100 0.093 0.000 0.958 155 P CB -0.222 31.507 31.700 0.049 0.000 0.788 156 L N -1.365 119.902 121.223 0.074 0.000 2.044 156 L HA -0.162 4.182 4.340 0.006 0.000 0.205 156 L C 2.297 179.221 176.870 0.089 0.000 1.075 156 L CA 1.688 56.570 54.840 0.070 0.000 0.747 156 L CB -0.556 41.513 42.059 0.017 0.000 0.903 156 L HN -0.157 nan 8.230 nan 0.000 0.435 157 E N 0.099 120.336 120.200 0.063 0.000 2.085 157 E HA -0.247 4.107 4.350 0.006 0.000 0.194 157 E C 2.136 178.784 176.600 0.080 0.000 0.994 157 E CA 1.597 58.016 56.400 0.032 0.000 0.801 157 E CB -0.364 29.339 29.700 0.004 0.000 0.743 157 E HN 0.619 nan 8.360 nan 0.000 0.453 158 A N 0.143 123.082 122.820 0.199 0.000 1.877 158 A HA -0.197 4.127 4.320 0.006 0.000 0.216 158 A C 2.376 180.157 177.584 0.328 0.000 1.186 158 A CA 2.095 54.353 52.037 0.369 0.000 0.620 158 A CB -1.032 18.212 19.000 0.407 0.000 0.822 158 A HN 0.287 nan 8.150 nan 0.000 0.443 159 T N -1.535 113.168 114.554 0.248 0.000 2.708 159 T HA -0.183 4.171 4.350 0.006 0.000 0.266 159 T C 1.846 176.643 174.700 0.160 0.000 1.037 159 T CA 1.706 63.920 62.100 0.189 0.000 1.146 159 T CB -0.491 68.478 68.868 0.169 0.000 0.865 159 T HN 0.499 nan 8.240 nan 0.000 0.435 160 Y N 1.932 122.256 120.300 0.040 0.000 2.145 160 Y HA -0.042 4.512 4.550 0.006 0.000 0.286 160 Y C 2.623 178.529 175.900 0.009 0.000 1.145 160 Y CA 1.307 59.409 58.100 0.004 0.000 1.148 160 Y CB -0.889 37.555 38.460 -0.027 0.000 0.981 160 Y HN 0.207 nan 8.280 nan 0.000 0.507 161 G N -0.106 108.753 108.800 0.098 0.000 2.422 161 G HA2 -0.235 3.729 3.960 0.006 0.000 0.218 161 G HA3 -0.235 3.729 3.960 0.006 0.000 0.218 161 G C 1.760 176.833 174.900 0.289 0.000 1.146 161 G CA 1.158 46.282 45.100 0.040 0.000 0.769 161 G HN 0.482 nan 8.290 nan 0.000 0.547 162 I N 0.811 121.557 120.570 0.295 0.000 2.179 162 I HA -0.156 4.018 4.170 0.006 0.000 0.242 162 I C 2.473 178.601 176.117 0.018 0.000 1.088 162 I CA 1.695 63.092 61.300 0.161 0.000 1.357 162 I CB -0.235 37.795 38.000 0.050 0.000 1.051 162 I HN 0.203 nan 8.210 nan 0.000 0.409 163 D N 1.011 121.381 120.400 -0.051 0.000 2.104 163 D HA -0.225 4.419 4.640 0.006 0.000 0.194 163 D C 2.136 178.364 176.300 -0.120 0.000 0.994 163 D CA 1.683 55.617 54.000 -0.110 0.000 0.830 163 D CB 0.028 40.736 40.800 -0.154 0.000 0.959 163 D HN 0.308 nan 8.370 nan 0.000 0.452 164 A N 0.074 122.795 122.820 -0.165 0.000 2.019 164 A HA 0.074 4.398 4.320 0.006 0.000 0.219 164 A C 2.301 179.863 177.584 -0.038 0.000 1.164 164 A CA 1.982 53.928 52.037 -0.151 0.000 0.644 164 A CB -0.852 18.020 19.000 -0.212 0.000 0.805 164 A HN 0.374 nan 8.150 nan 0.000 0.449 165 A N -0.392 122.446 122.820 0.030 0.000 1.898 165 A HA 0.127 4.450 4.320 0.006 0.000 0.214 165 A C 2.027 179.617 177.584 0.009 0.000 1.183 165 A CA 1.132 53.203 52.037 0.057 0.000 0.622 165 A CB -0.497 18.568 19.000 0.109 0.000 0.824 165 A HN 0.429 nan 8.150 nan 0.000 0.444 166 L N -0.766 120.449 121.223 -0.013 0.000 2.265 166 L HA -0.136 4.208 4.340 0.006 0.000 0.215 166 L C 2.182 179.033 176.870 -0.031 0.000 1.117 166 L CA 1.248 56.071 54.840 -0.029 0.000 0.782 166 L CB -0.200 41.831 42.059 -0.047 0.000 0.914 166 L HN 0.334 nan 8.230 nan 0.000 0.441 167 K N -0.938 119.440 120.400 -0.037 0.000 2.356 167 K HA 0.013 4.337 4.320 0.006 0.000 0.195 167 K C 2.181 178.767 176.600 -0.024 0.000 1.037 167 K CA 0.928 57.193 56.287 -0.037 0.000 1.014 167 K CB 0.232 32.701 32.500 -0.052 0.000 0.815 167 K HN 0.273 nan 8.250 nan 0.000 0.507 168 S N 0.008 115.699 115.700 -0.016 0.000 2.478 168 S HA 0.221 4.695 4.470 0.006 0.000 0.222 168 S C 0.694 175.292 174.600 -0.002 0.000 1.008 168 S CA -0.085 58.111 58.200 -0.006 0.000 0.928 168 S CB 0.326 63.530 63.200 0.006 0.000 0.781 168 S HN 0.150 nan 8.310 nan 0.000 0.518 169 A N 0.676 123.493 122.820 -0.004 0.000 2.593 169 A HA 0.611 4.935 4.320 0.006 0.000 0.290 169 A C -1.614 175.964 177.584 -0.010 0.000 1.126 169 A CA -0.599 51.435 52.037 -0.005 0.000 0.695 169 A CB 0.710 19.709 19.000 -0.001 0.000 1.290 169 A HN 0.100 nan 8.150 nan 0.000 0.414 170 D N 0.944 121.338 120.400 -0.010 0.000 2.455 170 D HA 0.396 5.040 4.640 0.006 0.000 0.234 170 D C -0.169 176.122 176.300 -0.014 0.000 1.224 170 D CA 0.716 54.709 54.000 -0.013 0.000 0.999 170 D CB -0.351 40.442 40.800 -0.012 0.000 1.072 170 D HN 0.930 nan 8.370 nan 0.000 0.514 171 V N 0.162 120.066 119.914 -0.016 0.000 3.159 171 V HA 0.615 4.739 4.120 0.006 0.000 0.308 171 V C -0.763 175.319 176.094 -0.020 0.000 1.190 171 V CA -1.066 61.223 62.300 -0.018 0.000 1.037 171 V CB 1.915 33.728 31.823 -0.018 0.000 1.060 171 V HN 0.236 nan 8.190 nan 0.000 0.437 172 Q N 1.075 120.864 119.800 -0.019 0.000 2.387 172 Q HA 0.633 4.977 4.340 0.006 0.000 0.273 172 Q C -1.474 174.515 176.000 -0.018 0.000 1.089 172 Q CA -1.010 54.781 55.803 -0.020 0.000 0.824 172 Q CB 2.813 31.541 28.738 -0.017 0.000 1.367 172 Q HN 0.769 nan 8.270 nan 0.000 0.443 173 L N 1.934 123.143 121.223 -0.023 0.000 2.342 173 L HA 0.279 4.622 4.340 0.006 0.000 0.285 173 L C 0.310 177.178 176.870 -0.003 0.000 1.095 173 L CA 0.592 55.420 54.840 -0.020 0.000 0.843 173 L CB 0.432 42.464 42.059 -0.045 0.000 1.201 173 L HN 0.886 nan 8.230 nan 0.000 0.445 174 A N 3.291 126.119 122.820 0.014 0.000 1.861 174 A HA 0.170 4.494 4.320 0.006 0.000 0.212 174 A C 0.898 178.490 177.584 0.013 0.000 1.199 174 A CA 1.169 53.218 52.037 0.020 0.000 0.613 174 A CB -0.238 18.788 19.000 0.043 0.000 0.846 174 A HN 0.673 nan 8.150 nan 0.000 0.446 175 T N -3.742 110.813 114.554 0.002 0.000 2.916 175 T HA 0.534 4.888 4.350 0.006 0.000 0.298 175 T C -1.258 173.395 174.700 -0.079 0.000 1.031 175 T CA -0.481 61.570 62.100 -0.083 0.000 0.993 175 T CB 1.240 69.978 68.868 -0.218 0.000 1.045 175 T HN 0.399 nan 8.240 nan 0.000 0.454 176 Y N 3.413 123.599 120.300 -0.189 0.000 2.326 176 Y HA 0.622 5.175 4.550 0.006 0.000 0.329 176 Y C -1.430 174.373 175.900 -0.161 0.000 0.973 176 Y CA -1.096 56.908 58.100 -0.161 0.000 1.162 176 Y CB 1.553 39.962 38.460 -0.085 0.000 1.147 176 Y HN 0.635 nan 8.280 nan 0.000 0.456 177 V N 9.266 128.865 119.914 -0.525 0.000 2.277 177 V HA 0.299 4.423 4.120 0.006 0.000 0.269 177 V C -2.077 173.605 176.094 -0.687 0.000 1.036 177 V CA -1.814 60.168 62.300 -0.529 0.000 0.821 177 V CB 0.452 32.075 31.823 -0.333 0.000 1.052 177 V HN 0.662 nan 8.190 nan 0.000 0.462 178 P HA 0.242 nan 4.420 nan 0.000 0.272 178 P C -2.644 174.538 177.300 -0.197 0.000 1.230 178 P CA -1.508 61.236 63.100 -0.595 0.000 0.788 178 P CB 0.185 31.633 31.700 -0.421 0.000 0.949 179 P HA 0.267 nan 4.420 nan 0.000 0.275 179 P C -2.235 175.069 177.300 0.007 0.000 1.227 179 P CA -1.136 61.972 63.100 0.014 0.000 0.781 179 P CB -0.466 31.267 31.700 0.055 0.000 0.906 180 P HA 0.261 nan 4.420 nan 0.000 0.289 180 P C -0.332 177.008 177.300 0.067 0.000 1.293 180 P CA -0.538 62.594 63.100 0.055 0.000 0.897 180 P CB 1.422 33.159 31.700 0.062 0.000 1.166 181 S N 0.449 116.213 115.700 0.106 0.000 2.686 181 S HA 0.158 4.632 4.470 0.006 0.000 0.270 181 S C 1.175 175.866 174.600 0.152 0.000 1.194 181 S CA -0.322 57.944 58.200 0.110 0.000 0.990 181 S CB 0.425 63.713 63.200 0.147 0.000 1.029 181 S HN 0.369 nan 8.310 nan 0.000 0.560 182 E N 0.821 121.099 120.200 0.129 0.000 2.118 182 E HA -0.098 4.256 4.350 0.006 0.000 0.195 182 E C 2.051 178.763 176.600 0.187 0.000 0.992 182 E CA 1.951 58.433 56.400 0.136 0.000 0.804 182 E CB -0.681 28.927 29.700 -0.154 0.000 0.741 182 E HN 0.896 nan 8.360 nan 0.000 0.458 183 T N -2.062 112.607 114.554 0.191 0.000 3.148 183 T HA 0.019 4.373 4.350 0.006 0.000 0.253 183 T C 0.431 175.316 174.700 0.308 0.000 1.134 183 T CA 0.266 62.520 62.100 0.256 0.000 1.051 183 T CB -0.059 68.971 68.868 0.269 0.000 0.959 183 T HN 0.035 nan 8.240 nan 0.000 0.525 184 N N 0.083 118.919 118.700 0.227 0.000 2.869 184 N HA -0.141 4.602 4.740 0.006 0.000 0.249 184 N C -0.976 174.556 175.510 0.037 0.000 1.104 184 N CA 0.632 53.748 53.050 0.109 0.000 0.760 184 N CB -1.906 36.599 38.487 0.030 0.000 1.108 184 N HN 0.606 nan 8.380 nan 0.000 0.555 185 Y N -0.212 120.163 120.300 0.126 0.000 2.654 185 Y HA 0.621 5.175 4.550 0.007 0.000 0.327 185 Y C 0.818 176.803 175.900 0.141 0.000 1.122 185 Y CA -0.566 57.633 58.100 0.164 0.000 1.227 185 Y CB 1.644 40.239 38.460 0.225 0.000 1.370 185 Y HN -0.085 nan 8.280 nan 0.000 0.528 186 S N 0.056 115.969 115.700 0.356 0.000 2.568 186 S HA 0.897 5.371 4.470 0.006 0.000 0.293 186 S C -1.397 173.364 174.600 0.268 0.000 1.089 186 S CA -0.383 57.957 58.200 0.233 0.000 0.945 186 S CB 1.063 64.399 63.200 0.228 0.000 1.077 186 S HN 0.789 nan 8.310 nan 0.000 0.485 187 A N 1.563 124.463 122.820 0.132 0.000 2.556 187 A HA 0.963 5.287 4.320 0.006 0.000 0.294 187 A C -1.123 176.448 177.584 -0.021 0.000 1.091 187 A CA -0.403 51.681 52.037 0.079 0.000 0.704 187 A CB 1.494 20.502 19.000 0.013 0.000 1.300 187 A HN 1.440 nan 8.150 nan 0.000 0.406 188 A N 0.475 123.253 122.820 -0.070 0.000 2.520 188 A HA 0.764 5.088 4.320 0.006 0.000 0.298 188 A C -1.878 175.693 177.584 -0.022 0.000 1.051 188 A CA -0.397 51.593 52.037 -0.079 0.000 0.690 188 A CB 0.889 19.908 19.000 0.032 0.000 1.281 188 A HN 0.861 nan 8.150 nan 0.000 0.402 189 F N 2.158 121.996 119.950 -0.187 0.000 2.375 189 F HA 0.520 5.051 4.527 0.006 0.000 0.361 189 F C -0.027 175.690 175.800 -0.139 0.000 1.117 189 F CA -1.308 56.555 58.000 -0.229 0.000 1.037 189 F CB 1.212 40.050 39.000 -0.271 0.000 1.192 189 F HN 0.378 nan 8.300 nan 0.000 0.452 190 L N 2.454 123.711 121.223 0.056 0.000 2.334 190 L HA 0.626 4.970 4.340 0.006 0.000 0.275 190 L C 0.426 177.288 176.870 -0.013 0.000 1.036 190 L CA -0.387 54.456 54.840 0.005 0.000 0.807 190 L CB 2.031 44.078 42.059 -0.020 0.000 1.231 190 L HN 0.464 nan 8.230 nan 0.000 0.438 191 T N 0.531 115.075 114.554 -0.015 0.000 2.924 191 T HA 0.861 5.214 4.350 0.006 0.000 0.291 191 T C -0.106 174.580 174.700 -0.024 0.000 1.045 191 T CA 0.205 62.290 62.100 -0.024 0.000 1.015 191 T CB 2.075 70.931 68.868 -0.020 0.000 1.103 191 T HN 0.971 nan 8.240 nan 0.000 0.496 192 G N 1.103 109.887 108.800 -0.027 0.000 2.320 192 G HA2 0.287 4.251 3.960 0.006 0.000 0.274 192 G HA3 0.287 4.251 3.960 0.006 0.000 0.274 192 G C -0.269 174.616 174.900 -0.025 0.000 1.324 192 G CA -0.064 45.022 45.100 -0.023 0.000 0.957 192 G HN 1.045 nan 8.290 nan 0.000 0.481 193 S N -0.671 115.016 115.700 -0.022 0.000 2.576 193 S HA 0.182 4.656 4.470 0.006 0.000 0.272 193 S C 1.490 176.074 174.600 -0.026 0.000 1.352 193 S CA 1.267 59.454 58.200 -0.022 0.000 1.021 193 S CB 1.349 64.539 63.200 -0.017 0.000 0.887 193 S HN 0.990 nan 8.310 nan 0.000 0.542 194 Q N 2.360 122.143 119.800 -0.028 0.000 2.046 194 Q HA -0.068 4.276 4.340 0.006 0.000 0.200 194 Q C 2.317 178.299 176.000 -0.031 0.000 0.975 194 Q CA 1.600 57.383 55.803 -0.034 0.000 0.836 194 Q CB -0.766 27.951 28.738 -0.034 0.000 0.896 194 Q HN 0.960 nan 8.270 nan 0.000 0.428 195 A N 0.856 123.662 122.820 -0.022 0.000 1.908 195 A HA -0.186 4.138 4.320 0.006 0.000 0.218 195 A C 2.289 179.865 177.584 -0.014 0.000 1.181 195 A CA 1.875 53.902 52.037 -0.016 0.000 0.627 195 A CB -1.087 17.906 19.000 -0.012 0.000 0.818 195 A HN 0.579 nan 8.150 nan 0.000 0.445 196 A N -1.064 121.747 122.820 -0.015 0.000 1.933 196 A HA -0.174 4.150 4.320 0.006 0.000 0.218 196 A C 2.303 179.879 177.584 -0.013 0.000 1.175 196 A CA 1.709 53.739 52.037 -0.012 0.000 0.628 196 A CB -1.266 17.725 19.000 -0.014 0.000 0.814 196 A HN 0.623 nan 8.150 nan 0.000 0.444 197 C N -0.768 118.518 119.300 -0.023 0.000 2.429 197 C HA -0.041 4.423 4.460 0.006 0.000 0.277 197 C C 2.712 177.689 174.990 -0.022 0.000 1.262 197 C CA 1.178 60.179 59.018 -0.028 0.000 1.733 197 C CB -0.736 26.976 27.740 -0.046 0.000 2.010 197 C HN 0.529 nan 8.230 nan 0.000 0.483 198 K N 1.506 121.892 120.400 -0.023 0.000 2.026 198 K HA -0.086 4.238 4.320 0.006 0.000 0.208 198 K C 2.221 178.830 176.600 0.014 0.000 1.048 198 K CA 1.948 58.227 56.287 -0.012 0.000 0.929 198 K CB -0.834 31.656 32.500 -0.016 0.000 0.713 198 K HN 0.435 nan 8.250 nan 0.000 0.439 199 A N 1.050 123.877 122.820 0.011 0.000 1.873 199 A HA -0.200 4.124 4.320 0.006 0.000 0.218 199 A C 2.402 180.008 177.584 0.038 0.000 1.193 199 A CA 2.777 54.826 52.037 0.021 0.000 0.629 199 A CB -0.948 18.058 19.000 0.011 0.000 0.826 199 A HN 0.390 nan 8.150 nan 0.000 0.447 200 A N -1.141 121.697 122.820 0.030 0.000 1.917 200 A HA -0.226 4.098 4.320 0.006 0.000 0.219 200 A C 2.335 179.977 177.584 0.097 0.000 1.182 200 A CA 1.872 53.937 52.037 0.046 0.000 0.633 200 A CB -1.379 17.629 19.000 0.014 0.000 0.819 200 A HN 0.644 nan 8.150 nan 0.000 0.448 201 C N -0.454 118.895 119.300 0.081 0.000 2.429 201 C HA -0.084 4.380 4.460 0.006 0.000 0.277 201 C C 2.667 177.781 174.990 0.207 0.000 1.262 201 C CA 1.164 60.268 59.018 0.143 0.000 1.733 201 C CB -1.463 26.330 27.740 0.089 0.000 2.010 201 C HN 0.660 nan 8.230 nan 0.000 0.483 202 N N 1.380 120.159 118.700 0.133 0.000 2.142 202 N HA -0.054 4.690 4.740 0.006 0.000 0.186 202 N C 1.844 177.417 175.510 0.106 0.000 1.023 202 N CA 1.681 54.800 53.050 0.116 0.000 0.852 202 N CB -0.624 37.907 38.487 0.073 0.000 0.998 202 N HN 0.533 nan 8.380 nan 0.000 0.424 203 A N 0.271 123.152 122.820 0.101 0.000 1.930 203 A HA -0.080 4.244 4.320 0.006 0.000 0.217 203 A C 2.078 179.723 177.584 0.102 0.000 1.175 203 A CA 0.704 52.786 52.037 0.075 0.000 0.627 203 A CB -0.844 18.190 19.000 0.057 0.000 0.815 203 A HN 0.255 nan 8.150 nan 0.000 0.443 204 F N 1.583 121.541 119.950 0.014 0.000 2.069 204 F HA -0.177 4.354 4.527 0.007 0.000 0.298 204 F C 2.508 178.290 175.800 -0.030 0.000 1.113 204 F CA 2.366 60.378 58.000 0.021 0.000 1.214 204 F CB -0.803 38.242 39.000 0.075 0.000 0.978 204 F HN 0.219 nan 8.300 nan 0.000 0.474 205 T N 0.048 114.630 114.554 0.048 0.000 2.720 205 T HA -0.216 4.138 4.350 0.006 0.000 0.268 205 T C 1.433 175.981 174.700 -0.254 0.000 1.037 205 T CA 1.773 63.763 62.100 -0.183 0.000 1.144 205 T CB -0.496 68.443 68.868 0.119 0.000 0.864 205 T HN 0.235 nan 8.240 nan 0.000 0.444 206 D N 1.146 121.487 120.400 -0.097 0.000 2.144 206 D HA 0.017 4.661 4.640 0.006 0.000 0.199 206 D C 2.319 178.563 176.300 -0.094 0.000 0.984 206 D CA 1.169 55.126 54.000 -0.071 0.000 0.834 206 D CB -0.499 40.292 40.800 -0.015 0.000 0.955 206 D HN 0.415 nan 8.370 nan 0.000 0.465 207 A N 0.315 123.067 122.820 -0.112 0.000 1.898 207 A HA -0.124 4.200 4.320 0.006 0.000 0.216 207 A C 2.463 179.971 177.584 -0.127 0.000 1.181 207 A CA 1.181 53.198 52.037 -0.033 0.000 0.620 207 A CB -0.710 18.271 19.000 -0.032 0.000 0.819 207 A HN 0.149 nan 8.150 nan 0.000 0.442 208 V N 0.100 119.792 119.914 -0.371 0.000 2.427 208 V HA -0.224 3.900 4.120 0.006 0.000 0.248 208 V C 2.542 178.460 176.094 -0.294 0.000 1.051 208 V CA 1.790 63.839 62.300 -0.417 0.000 1.048 208 V CB -0.727 30.636 31.823 -0.767 0.000 0.666 208 V HN 0.549 nan 8.190 nan 0.000 0.456 209 L N -0.435 120.613 121.223 -0.291 0.000 2.056 209 L HA -0.187 4.157 4.340 0.006 0.000 0.207 209 L C 2.574 179.393 176.870 -0.085 0.000 1.078 209 L CA 1.644 56.394 54.840 -0.150 0.000 0.749 209 L CB -0.601 41.394 42.059 -0.105 0.000 0.901 209 L HN 0.364 nan 8.230 nan 0.000 0.433 210 E N 0.353 120.507 120.200 -0.077 0.000 2.058 210 E HA -0.250 4.104 4.350 0.006 0.000 0.194 210 E C 2.246 178.798 176.600 -0.079 0.000 0.997 210 E CA 1.449 57.818 56.400 -0.051 0.000 0.801 210 E CB -0.129 29.562 29.700 -0.014 0.000 0.746 210 E HN 0.477 nan 8.360 nan 0.000 0.450 211 I N 0.773 121.276 120.570 -0.112 0.000 2.315 211 I HA -0.234 3.940 4.170 0.006 0.000 0.248 211 I C 2.489 178.561 176.117 -0.075 0.000 1.117 211 I CA 0.704 61.927 61.300 -0.129 0.000 1.404 211 I CB -0.275 37.631 38.000 -0.157 0.000 1.071 211 I HN 0.093 nan 8.210 nan 0.000 0.419 212 A N 0.978 123.765 122.820 -0.056 0.000 1.902 212 A HA -0.197 4.127 4.320 0.006 0.000 0.217 212 A C 2.426 180.004 177.584 -0.010 0.000 1.181 212 A CA 1.476 53.505 52.037 -0.013 0.000 0.623 212 A CB -0.475 18.532 19.000 0.012 0.000 0.818 212 A HN 0.314 nan 8.150 nan 0.000 0.443 213 R N -0.690 119.798 120.500 -0.020 0.000 2.062 213 R HA 0.021 4.365 4.340 0.006 0.000 0.229 213 R C -0.205 176.081 176.300 -0.023 0.000 1.128 213 R CA 1.145 57.236 56.100 -0.015 0.000 0.960 213 R CB -0.090 30.202 30.300 -0.013 0.000 0.855 213 R HN 0.397 nan 8.270 nan 0.000 0.432 214 N N 0.638 119.316 118.700 -0.038 0.000 2.804 214 N HA 0.134 4.878 4.740 0.006 0.000 0.251 214 N C -2.174 173.298 175.510 -0.064 0.000 1.250 214 N CA -0.941 52.083 53.050 -0.044 0.000 0.820 214 N CB 1.760 40.222 38.487 -0.042 0.000 1.156 214 N HN 0.078 nan 8.380 nan 0.000 0.512 215 P HA -0.017 nan 4.420 nan 0.000 0.218 215 P C 0.205 177.461 177.300 -0.074 0.000 1.149 215 P CA 0.956 64.016 63.100 -0.067 0.000 0.817 215 P CB 0.929 32.604 31.700 -0.042 0.000 0.785 216 I N 0.061 120.597 120.570 -0.057 0.000 2.420 216 I HA 0.238 4.412 4.170 0.006 0.000 0.282 216 I C 0.574 176.662 176.117 -0.048 0.000 1.019 216 I CA -0.709 60.560 61.300 -0.053 0.000 1.130 216 I CB 1.713 39.691 38.000 -0.036 0.000 1.262 216 I HN -0.131 nan 8.210 nan 0.000 0.454 217 Q N 0.000 119.766 119.800 -0.057 0.000 2.315 217 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 217 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 217 Q CB 0.000 28.705 28.738 -0.054 0.000 1.108 217 Q HN 0.000 nan 8.270 nan 0.000 0.481