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 2xf4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYRIIPVTA FSQNCSLIWC EQTRLAALVD PGGDAEKIKQ EVDASGVTLM DATA SEQUENCE QILLTHGHLD HVGAASELAQ HYGVPVIGPE KEDEFWLQGL PAQSRMFGLD DATA SEQUENCE ECQPLTPDRW LNDGDRVSVG NVTLQVLHCP GHTPGHVVFF DEQSQLLISG DATA SEQUENCE DVIFKGGVGR SDFPRGDHTQ LIDAIKRKLL PLGDDVTFIP GHGPLSTLGY DATA SEQUENCE ERLHNPFLQD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.151 176.300 -0.248 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.158 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 N N 3.107 121.475 118.700 -0.552 0.000 2.508 2 N HA 0.796 5.535 4.740 -0.002 0.000 0.285 2 N C -1.759 173.153 175.510 -0.996 0.000 1.144 2 N CA -0.355 52.146 53.050 -0.915 0.000 0.978 2 N CB 1.259 38.901 38.487 -1.408 0.000 1.180 2 N HN 0.560 nan 8.380 nan 0.000 0.484 3 Y N -1.654 118.135 120.300 -0.851 0.000 2.609 3 Y HA 0.625 5.174 4.550 -0.002 0.000 0.336 3 Y C -1.352 174.444 175.900 -0.173 0.000 1.129 3 Y CA -1.354 56.460 58.100 -0.476 0.000 1.040 3 Y CB 1.255 39.585 38.460 -0.218 0.000 1.310 3 Y HN 0.348 nan 8.280 nan 0.000 0.460 4 R N 2.295 122.962 120.500 0.278 0.000 2.574 4 R HA 0.673 5.012 4.340 -0.002 0.000 0.288 4 R C -1.857 174.601 176.300 0.264 0.000 1.004 4 R CA -0.601 55.651 56.100 0.253 0.000 0.895 4 R CB 1.558 32.040 30.300 0.304 0.000 1.191 4 R HN 0.875 nan 8.270 nan 0.000 0.444 5 I N 5.710 126.413 120.570 0.222 0.000 2.365 5 I HA 0.296 4.465 4.170 -0.002 0.000 0.291 5 I C -0.147 176.026 176.117 0.092 0.000 1.004 5 I CA -0.385 61.005 61.300 0.149 0.000 1.311 5 I CB 1.278 39.359 38.000 0.134 0.000 1.401 5 I HN 0.506 nan 8.210 nan 0.000 0.491 6 I N 8.296 128.904 120.570 0.064 0.000 2.502 6 I HA 0.283 4.451 4.170 -0.002 0.000 0.276 6 I C -2.400 173.726 176.117 0.015 0.000 1.057 6 I CA -1.969 59.354 61.300 0.039 0.000 1.163 6 I CB 1.025 39.047 38.000 0.038 0.000 1.288 6 I HN 0.234 nan 8.210 nan 0.000 0.479 7 P HA 0.039 nan 4.420 nan 0.000 0.262 7 P C -0.486 176.811 177.300 -0.005 0.000 1.199 7 P CA 0.096 63.195 63.100 -0.001 0.000 0.763 7 P CB 0.560 32.264 31.700 0.007 0.000 0.790 8 V N 0.551 120.456 119.914 -0.015 0.000 3.040 8 V HA 0.932 5.051 4.120 -0.002 0.000 0.312 8 V C -0.150 175.950 176.094 0.010 0.000 1.115 8 V CA -0.272 62.023 62.300 -0.008 0.000 0.998 8 V CB 1.310 33.124 31.823 -0.015 0.000 1.042 8 V HN 0.871 nan 8.190 nan 0.000 0.433 9 T N -0.225 114.339 114.554 0.017 0.000 0.541 9 T HA -0.040 4.308 4.350 -0.002 0.000 0.774 9 T C 0.935 175.626 174.700 -0.015 0.000 0.992 9 T CA 0.834 62.956 62.100 0.037 0.000 4.077 9 T CB -1.607 67.353 68.868 0.154 0.000 2.303 9 T HN 2.673 nan 8.240 nan 0.000 0.398 10 A N 0.554 123.300 122.820 -0.123 0.000 2.121 10 A HA 0.321 4.640 4.320 -0.002 0.000 0.218 10 A C 1.798 179.179 177.584 -0.339 0.000 1.154 10 A CA 1.646 53.520 52.037 -0.273 0.000 0.679 10 A CB -0.824 17.927 19.000 -0.415 0.000 0.795 10 A HN 0.873 nan 8.150 nan 0.000 0.458 11 F N -0.325 119.577 119.950 -0.080 0.000 2.811 11 F HA 0.139 4.664 4.527 -0.003 0.000 0.301 11 F C 1.479 177.314 175.800 0.058 0.000 1.151 11 F CA 0.746 58.719 58.000 -0.044 0.000 1.412 11 F CB -0.238 38.734 39.000 -0.047 0.000 1.113 11 F HN 0.173 nan 8.300 nan 0.000 0.579 12 S N 1.293 117.082 115.700 0.147 0.000 3.608 12 S HA -0.228 4.240 4.470 -0.002 0.000 0.382 12 S C 0.090 174.745 174.600 0.091 0.000 0.945 12 S CA -0.100 58.157 58.200 0.095 0.000 1.256 12 S CB -1.105 62.137 63.200 0.070 0.000 0.913 12 S HN 0.479 nan 8.310 nan 0.000 0.518 13 Q N 1.522 121.318 119.800 -0.006 0.000 2.235 13 Q HA 0.287 4.626 4.340 -0.002 0.000 0.250 13 Q C -0.213 175.667 176.000 -0.200 0.000 0.909 13 Q CA -0.453 55.185 55.803 -0.274 0.000 0.910 13 Q CB 0.619 29.119 28.738 -0.395 0.000 1.223 13 Q HN 0.631 nan 8.270 nan 0.000 0.432 14 N N 2.923 121.497 118.700 -0.211 0.000 2.895 14 N HA 0.031 4.770 4.740 -0.002 0.000 0.277 14 N C -0.186 175.300 175.510 -0.040 0.000 1.185 14 N CA 0.021 53.027 53.050 -0.073 0.000 1.106 14 N CB -0.522 37.953 38.487 -0.021 0.000 1.422 14 N HN 0.447 nan 8.380 nan 0.000 0.521 15 C N 1.441 120.716 119.300 -0.042 0.000 2.642 15 C HA 0.196 4.655 4.460 -0.002 0.000 0.420 15 C C 0.682 175.690 174.990 0.030 0.000 1.349 15 C CA -0.011 59.002 59.018 -0.008 0.000 1.821 15 C CB -0.747 26.986 27.740 -0.012 0.000 2.637 15 C HN 0.501 nan 8.230 nan 0.000 0.605 16 S N 5.049 120.772 115.700 0.038 0.000 2.456 16 S HA 0.518 4.986 4.470 -0.002 0.000 0.316 16 S C -0.658 173.990 174.600 0.079 0.000 1.089 16 S CA -0.415 57.822 58.200 0.061 0.000 1.101 16 S CB 1.239 64.451 63.200 0.019 0.000 0.995 16 S HN 0.758 nan 8.310 nan 0.000 0.468 17 L N 6.821 128.134 121.223 0.150 0.000 2.260 17 L HA 0.622 4.961 4.340 -0.002 0.000 0.289 17 L C -0.560 176.503 176.870 0.323 0.000 1.057 17 L CA -0.153 54.811 54.840 0.208 0.000 0.811 17 L CB 0.063 42.258 42.059 0.226 0.000 1.184 17 L HN 0.649 nan 8.230 nan 0.000 0.429 18 I N 2.413 123.130 120.570 0.246 0.000 2.603 18 I HA 0.870 5.038 4.170 -0.002 0.000 0.300 18 I C -1.371 174.930 176.117 0.308 0.000 1.017 18 I CA -0.650 60.752 61.300 0.171 0.000 1.098 18 I CB 1.834 39.851 38.000 0.028 0.000 1.279 18 I HN 0.864 nan 8.210 nan 0.000 0.437 19 W N 4.073 125.379 121.300 0.009 0.000 3.146 19 W HA 0.615 5.273 4.660 -0.002 0.000 0.319 19 W C -1.859 174.655 176.519 -0.009 0.000 1.258 19 W CA -1.302 56.034 57.345 -0.015 0.000 1.189 19 W CB 0.343 29.787 29.460 -0.027 0.000 1.412 19 W HN 0.787 nan 8.180 nan 0.000 0.567 20 C N 3.530 122.950 119.300 0.200 0.000 2.585 20 C HA 0.217 4.676 4.460 -0.002 0.000 0.406 20 C C 1.886 176.995 174.990 0.198 0.000 1.312 20 C CA 0.302 59.381 59.018 0.102 0.000 1.924 20 C CB 0.380 28.168 27.740 0.081 0.000 2.578 20 C HN 0.944 nan 8.230 nan 0.000 0.580 21 E N 2.575 122.824 120.200 0.082 0.000 2.106 21 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 21 E C 1.840 178.509 176.600 0.115 0.000 0.984 21 E CA 2.011 58.485 56.400 0.122 0.000 0.806 21 E CB 0.047 29.764 29.700 0.027 0.000 0.750 21 E HN 0.900 nan 8.360 nan 0.000 0.458 22 Q N -0.816 119.026 119.800 0.071 0.000 2.020 22 Q HA -0.028 4.311 4.340 -0.002 0.000 0.198 22 Q C 2.274 178.306 176.000 0.054 0.000 0.974 22 Q CA 2.245 58.079 55.803 0.051 0.000 0.829 22 Q CB -0.352 28.404 28.738 0.030 0.000 0.894 22 Q HN 0.492 nan 8.270 nan 0.000 0.433 23 T N -2.619 111.971 114.554 0.060 0.000 3.057 23 T HA 0.119 4.468 4.350 -0.002 0.000 0.254 23 T C 0.559 175.288 174.700 0.048 0.000 1.094 23 T CA -0.055 62.072 62.100 0.045 0.000 1.088 23 T CB 0.239 69.129 68.868 0.036 0.000 0.934 23 T HN 0.128 nan 8.240 nan 0.000 0.497 24 R N -0.519 120.039 120.500 0.097 0.000 3.951 24 R HA -0.105 4.234 4.340 -0.002 0.000 0.352 24 R C -0.827 175.491 176.300 0.030 0.000 1.178 24 R CA 0.219 56.360 56.100 0.068 0.000 0.949 24 R CB -2.786 27.493 30.300 -0.035 0.000 1.452 24 R HN 0.383 nan 8.270 nan 0.000 0.540 25 L N 0.863 122.125 121.223 0.066 0.000 2.380 25 L HA 0.526 4.864 4.340 -0.002 0.000 0.273 25 L C 0.949 177.875 176.870 0.093 0.000 1.138 25 L CA 0.342 55.207 54.840 0.041 0.000 0.832 25 L CB 1.281 43.357 42.059 0.028 0.000 1.124 25 L HN 0.292 nan 8.230 nan 0.000 0.454 26 A N 2.615 125.462 122.820 0.045 0.000 2.479 26 A HA 1.005 5.323 4.320 -0.002 0.000 0.296 26 A C -1.143 176.447 177.584 0.010 0.000 1.121 26 A CA -0.133 51.955 52.037 0.087 0.000 0.743 26 A CB 1.729 20.761 19.000 0.054 0.000 1.323 26 A HN 0.824 nan 8.150 nan 0.000 0.415 27 A N 0.132 122.964 122.820 0.019 0.000 2.498 27 A HA 0.732 5.051 4.320 -0.002 0.000 0.298 27 A C -1.355 176.206 177.584 -0.039 0.000 1.075 27 A CA -0.409 51.600 52.037 -0.046 0.000 0.714 27 A CB 1.035 19.982 19.000 -0.087 0.000 1.299 27 A HN 0.821 nan 8.150 nan 0.000 0.407 28 L N 1.849 123.031 121.223 -0.069 0.000 2.282 28 L HA 0.508 4.847 4.340 -0.002 0.000 0.288 28 L C -0.795 176.030 176.870 -0.075 0.000 1.033 28 L CA -0.841 53.970 54.840 -0.049 0.000 0.807 28 L CB 1.739 43.773 42.059 -0.043 0.000 1.209 28 L HN 0.480 nan 8.230 nan 0.000 0.423 29 V N 2.425 122.303 119.914 -0.060 0.000 2.394 29 V HA 0.227 4.345 4.120 -0.002 0.000 0.282 29 V C -0.476 175.629 176.094 0.019 0.000 1.031 29 V CA -0.623 61.641 62.300 -0.060 0.000 0.881 29 V CB 1.227 33.012 31.823 -0.063 0.000 0.982 29 V HN 0.797 nan 8.190 nan 0.000 0.451 30 D N 4.114 124.543 120.400 0.048 0.000 2.812 30 D HA -0.107 4.532 4.640 -0.002 0.000 0.237 30 D C -2.329 173.979 176.300 0.015 0.000 1.162 30 D CA 0.320 54.366 54.000 0.078 0.000 0.740 30 D CB -0.608 40.315 40.800 0.205 0.000 1.000 30 D HN 0.495 nan 8.370 nan 0.000 0.416 31 P HA 0.197 nan 4.420 nan 0.000 0.260 31 P C 1.261 178.555 177.300 -0.009 0.000 1.651 31 P CA -0.096 63.004 63.100 -0.001 0.000 1.139 31 P CB 0.762 32.469 31.700 0.012 0.000 1.756 32 G N 2.161 110.939 108.800 -0.036 0.000 2.511 32 G HA2 0.284 4.242 3.960 -0.002 0.000 0.217 32 G HA3 0.284 4.242 3.960 -0.002 0.000 0.217 32 G C 0.661 175.554 174.900 -0.011 0.000 1.133 32 G CA 0.577 45.649 45.100 -0.047 0.000 0.792 32 G HN 0.686 nan 8.290 nan 0.000 0.539 33 G N -1.210 107.588 108.800 -0.002 0.000 2.348 33 G HA2 0.357 4.315 3.960 -0.002 0.000 0.296 33 G HA3 0.357 4.315 3.960 -0.002 0.000 0.296 33 G C -1.366 173.537 174.900 0.004 0.000 1.258 33 G CA 0.038 45.144 45.100 0.011 0.000 0.868 33 G HN 0.026 nan 8.290 nan 0.000 0.488 34 D N -0.639 119.763 120.400 0.003 0.000 2.735 34 D HA -0.163 4.476 4.640 -0.002 0.000 0.235 34 D C 1.606 177.901 176.300 -0.008 0.000 1.175 34 D CA 1.328 55.325 54.000 -0.005 0.000 0.683 34 D CB -1.158 39.639 40.800 -0.005 0.000 1.008 34 D HN 1.113 nan 8.370 nan 0.000 0.416 35 A N 0.326 123.138 122.820 -0.013 0.000 1.978 35 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 35 A C 2.132 179.690 177.584 -0.043 0.000 1.170 35 A CA 2.000 54.025 52.037 -0.021 0.000 0.636 35 A CB -0.152 18.830 19.000 -0.031 0.000 0.810 35 A HN 0.504 nan 8.150 nan 0.000 0.448 36 E N -0.192 119.980 120.200 -0.048 0.000 2.047 36 E HA -0.219 4.129 4.350 -0.002 0.000 0.191 36 E C 2.094 178.674 176.600 -0.033 0.000 0.987 36 E CA 1.355 57.720 56.400 -0.057 0.000 0.799 36 E CB -0.157 29.514 29.700 -0.049 0.000 0.752 36 E HN 0.614 nan 8.360 nan 0.000 0.449 37 K N 0.510 120.899 120.400 -0.019 0.000 2.032 37 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 37 K C 2.178 178.779 176.600 0.002 0.000 1.048 37 K CA 1.610 57.892 56.287 -0.008 0.000 0.927 37 K CB -0.156 32.341 32.500 -0.005 0.000 0.712 37 K HN 0.188 nan 8.250 nan 0.000 0.441 38 I N 1.037 121.611 120.570 0.007 0.000 2.142 38 I HA -0.304 3.865 4.170 -0.002 0.000 0.240 38 I C 2.345 178.488 176.117 0.044 0.000 1.078 38 I CA 1.410 62.724 61.300 0.024 0.000 1.343 38 I CB -0.255 37.763 38.000 0.030 0.000 1.046 38 I HN 0.166 nan 8.210 nan 0.000 0.405 39 K N 0.478 120.907 120.400 0.047 0.000 2.063 39 K HA -0.246 4.072 4.320 -0.002 0.000 0.208 39 K C 2.186 178.823 176.600 0.062 0.000 1.048 39 K CA 1.584 57.925 56.287 0.090 0.000 0.928 39 K CB -0.206 32.247 32.500 -0.079 0.000 0.713 39 K HN 0.423 nan 8.250 nan 0.000 0.442 40 Q N 0.323 120.131 119.800 0.014 0.000 2.084 40 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 40 Q C 2.096 178.099 176.000 0.004 0.000 0.978 40 Q CA 1.582 57.388 55.803 0.006 0.000 0.844 40 Q CB -0.027 28.707 28.738 -0.006 0.000 0.898 40 Q HN 0.238 nan 8.270 nan 0.000 0.426 41 E N 0.261 120.463 120.200 0.004 0.000 2.072 41 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 41 E C 1.872 178.451 176.600 -0.036 0.000 0.985 41 E CA 0.979 57.374 56.400 -0.008 0.000 0.801 41 E CB -0.084 29.622 29.700 0.010 0.000 0.750 41 E HN 0.096 nan 8.360 nan 0.000 0.452 42 V N 1.560 121.458 119.914 -0.026 0.000 2.255 42 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 42 V C 1.770 177.819 176.094 -0.075 0.000 1.051 42 V CA 2.296 64.547 62.300 -0.081 0.000 1.018 42 V CB -0.656 31.106 31.823 -0.103 0.000 0.641 42 V HN 0.315 nan 8.190 nan 0.000 0.445 43 D N 0.443 120.853 120.400 0.017 0.000 2.144 43 D HA -0.093 4.545 4.640 -0.002 0.000 0.199 43 D C 2.120 178.401 176.300 -0.032 0.000 0.984 43 D CA 1.620 55.636 54.000 0.027 0.000 0.834 43 D CB -0.372 40.475 40.800 0.077 0.000 0.955 43 D HN 0.466 nan 8.370 nan 0.000 0.465 44 A N 0.731 123.527 122.820 -0.041 0.000 2.119 44 A HA -0.078 4.240 4.320 -0.002 0.000 0.217 44 A C 2.204 179.729 177.584 -0.099 0.000 1.153 44 A CA 1.539 53.543 52.037 -0.054 0.000 0.692 44 A CB -0.379 18.599 19.000 -0.036 0.000 0.799 44 A HN 0.281 nan 8.150 nan 0.000 0.458 45 S N -1.779 113.826 115.700 -0.159 0.000 2.461 45 S HA 0.311 4.779 4.470 -0.002 0.000 0.228 45 S C 1.587 175.994 174.600 -0.322 0.000 1.005 45 S CA 1.223 59.257 58.200 -0.278 0.000 0.942 45 S CB -0.390 62.541 63.200 -0.448 0.000 0.776 45 S HN 1.845 nan 8.310 nan 0.000 0.514 46 G N 0.774 109.430 108.800 -0.239 0.000 2.179 46 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.260 46 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.260 46 G C 0.267 175.020 174.900 -0.245 0.000 0.977 46 G CA 0.346 45.328 45.100 -0.198 0.000 0.641 46 G HN 1.575 nan 8.290 nan 0.000 0.533 47 V N -1.959 117.736 119.914 -0.365 0.000 3.264 47 V HA 0.808 4.926 4.120 -0.002 0.000 0.304 47 V C 0.587 176.554 176.094 -0.211 0.000 1.086 47 V CA 0.248 62.329 62.300 -0.364 0.000 1.090 47 V CB 1.440 32.916 31.823 -0.578 0.000 1.112 47 V HN 0.371 nan 8.190 nan 0.000 0.472 48 T N 4.445 118.909 114.554 -0.149 0.000 2.832 48 T HA 0.447 4.795 4.350 -0.002 0.000 0.313 48 T C -0.348 174.284 174.700 -0.113 0.000 1.035 48 T CA -0.090 61.948 62.100 -0.104 0.000 0.950 48 T CB 0.471 69.303 68.868 -0.059 0.000 0.984 48 T HN 0.741 nan 8.240 nan 0.000 0.486 49 L N 4.651 125.768 121.223 -0.177 0.000 2.462 49 L HA 0.243 4.582 4.340 -0.002 0.000 0.272 49 L C 0.861 177.658 176.870 -0.122 0.000 1.166 49 L CA 0.534 55.248 54.840 -0.209 0.000 0.880 49 L CB 0.241 42.025 42.059 -0.458 0.000 1.142 49 L HN 0.570 nan 8.230 nan 0.000 0.473 50 M N 3.435 122.985 119.600 -0.082 0.000 2.393 50 M HA 0.219 4.697 4.480 -0.002 0.000 0.270 50 M C -0.204 176.071 176.300 -0.041 0.000 1.127 50 M CA 0.453 55.726 55.300 -0.045 0.000 1.104 50 M CB -0.185 32.398 32.600 -0.029 0.000 1.523 50 M HN 0.768 nan 8.290 nan 0.000 0.546 51 Q N -0.188 119.577 119.800 -0.058 0.000 2.647 51 Q HA 0.629 4.968 4.340 -0.002 0.000 0.283 51 Q C -1.630 174.329 176.000 -0.068 0.000 0.943 51 Q CA -0.644 55.127 55.803 -0.053 0.000 0.813 51 Q CB 1.915 30.623 28.738 -0.051 0.000 1.477 51 Q HN 0.151 nan 8.270 nan 0.000 0.393 52 I N 1.954 122.490 120.570 -0.057 0.000 2.406 52 I HA 0.440 4.608 4.170 -0.002 0.000 0.290 52 I C -0.882 175.188 176.117 -0.077 0.000 0.999 52 I CA -0.840 60.424 61.300 -0.060 0.000 1.124 52 I CB 1.568 39.552 38.000 -0.026 0.000 1.289 52 I HN 0.451 nan 8.210 nan 0.000 0.441 53 L N 6.658 127.808 121.223 -0.121 0.000 2.346 53 L HA 0.565 4.904 4.340 -0.002 0.000 0.274 53 L C -1.161 175.697 176.870 -0.020 0.000 1.007 53 L CA -0.924 53.823 54.840 -0.155 0.000 0.818 53 L CB 1.742 43.467 42.059 -0.557 0.000 1.284 53 L HN 0.295 nan 8.230 nan 0.000 0.424 54 L N 1.684 122.989 121.223 0.137 0.000 2.333 54 L HA 0.370 4.709 4.340 -0.002 0.000 0.280 54 L C 1.105 178.140 176.870 0.276 0.000 1.004 54 L CA -0.054 54.878 54.840 0.154 0.000 0.820 54 L CB 1.664 43.764 42.059 0.069 0.000 1.247 54 L HN 0.758 nan 8.230 nan 0.000 0.416 55 T N -1.080 113.609 114.554 0.225 0.000 2.896 55 T HA 0.086 4.435 4.350 -0.002 0.000 0.263 55 T C 0.530 175.106 174.700 -0.206 0.000 1.050 55 T CA 1.054 63.204 62.100 0.084 0.000 1.140 55 T CB -0.142 68.787 68.868 0.101 0.000 0.877 55 T HN 0.662 nan 8.240 nan 0.000 0.457 56 H N -2.156 116.669 119.070 -0.409 0.000 2.967 56 H HA 0.449 5.004 4.556 -0.002 0.000 0.318 56 H C 0.459 175.623 175.328 -0.275 0.000 1.375 56 H CA -0.595 55.191 56.048 -0.436 0.000 1.132 56 H CB 1.003 30.306 29.762 -0.766 0.000 1.848 56 H HN 0.089 nan 8.280 nan 0.000 0.524 57 G N -0.042 108.575 108.800 -0.304 0.000 3.279 57 G HA2 0.060 4.019 3.960 -0.002 0.000 0.230 57 G HA3 0.060 4.019 3.960 -0.002 0.000 0.230 57 G C -0.098 174.650 174.900 -0.253 0.000 1.230 57 G CA -0.169 44.815 45.100 -0.193 0.000 0.891 57 G HN 0.615 nan 8.290 nan 0.000 0.518 58 H N -0.517 118.180 119.070 -0.621 0.000 2.487 58 H HA 0.164 4.719 4.556 -0.003 0.000 0.333 58 H C 1.220 176.375 175.328 -0.289 0.000 1.114 58 H CA -1.173 54.549 56.048 -0.543 0.000 1.310 58 H CB 2.402 31.816 29.762 -0.579 0.000 1.462 58 H HN 0.043 nan 8.280 nan 0.000 0.516 59 L N 2.749 123.900 121.223 -0.121 0.000 2.034 59 L HA -0.281 4.057 4.340 -0.002 0.000 0.217 59 L C 1.930 178.747 176.870 -0.088 0.000 1.077 59 L CA 2.175 56.963 54.840 -0.085 0.000 0.769 59 L CB -0.462 41.551 42.059 -0.076 0.000 0.890 59 L HN 0.813 nan 8.230 nan 0.000 0.435 60 D N -2.865 117.429 120.400 -0.176 0.000 2.378 60 D HA -0.185 4.453 4.640 -0.002 0.000 0.227 60 D C 1.377 177.530 176.300 -0.245 0.000 1.012 60 D CA 0.994 54.894 54.000 -0.167 0.000 0.905 60 D CB -0.539 40.107 40.800 -0.257 0.000 0.895 60 D HN 0.629 nan 8.370 nan 0.000 0.532 61 H N -0.223 118.773 119.070 -0.123 0.000 2.874 61 H HA 0.141 4.695 4.556 -0.003 0.000 0.264 61 H C 1.666 176.934 175.328 -0.099 0.000 1.007 61 H CA 0.684 56.659 56.048 -0.121 0.000 1.207 61 H CB 1.594 31.206 29.762 -0.250 0.000 1.487 61 H HN 0.186 nan 8.280 nan 0.000 0.505 62 V N -3.376 116.541 119.914 0.004 0.000 3.451 62 V HA 0.418 4.536 4.120 -0.002 0.000 0.288 62 V C 2.029 178.125 176.094 0.003 0.000 1.502 62 V CA 0.651 62.950 62.300 -0.003 0.000 1.026 62 V CB 0.296 32.108 31.823 -0.018 0.000 0.840 62 V HN 0.193 nan 8.190 nan 0.000 0.437 63 G N 1.261 110.064 108.800 0.005 0.000 2.450 63 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.220 63 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.220 63 G C 1.333 176.244 174.900 0.018 0.000 1.130 63 G CA 1.295 46.405 45.100 0.018 0.000 0.760 63 G HN 1.038 nan 8.290 nan 0.000 0.557 64 A N -0.037 122.792 122.820 0.013 0.000 2.348 64 A HA 0.725 5.043 4.320 -0.002 0.000 0.224 64 A C 2.386 179.984 177.584 0.024 0.000 1.227 64 A CA 1.171 53.218 52.037 0.016 0.000 0.885 64 A CB -0.074 18.934 19.000 0.013 0.000 0.933 64 A HN 0.538 nan 8.150 nan 0.000 0.506 65 A N 0.014 122.845 122.820 0.018 0.000 1.883 65 A HA -0.159 4.159 4.320 -0.002 0.000 0.217 65 A C 2.439 180.038 177.584 0.024 0.000 1.186 65 A CA 2.207 54.255 52.037 0.018 0.000 0.624 65 A CB -0.891 18.110 19.000 0.002 0.000 0.822 65 A HN 0.578 nan 8.150 nan 0.000 0.444 66 S N -0.868 114.842 115.700 0.017 0.000 2.368 66 S HA -0.207 4.261 4.470 -0.002 0.000 0.224 66 S C 2.067 176.684 174.600 0.029 0.000 1.029 66 S CA 1.660 59.869 58.200 0.016 0.000 0.988 66 S CB -0.350 62.856 63.200 0.011 0.000 0.838 66 S HN 0.677 nan 8.310 nan 0.000 0.462 67 E N 0.200 120.418 120.200 0.029 0.000 2.077 67 E HA -0.106 4.242 4.350 -0.002 0.000 0.193 67 E C 2.077 178.713 176.600 0.061 0.000 0.989 67 E CA 1.203 57.622 56.400 0.030 0.000 0.800 67 E CB -0.188 29.518 29.700 0.010 0.000 0.746 67 E HN 0.564 nan 8.360 nan 0.000 0.452 68 L N 0.300 121.574 121.223 0.085 0.000 2.109 68 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 68 L C 2.695 179.705 176.870 0.235 0.000 1.086 68 L CA 0.793 55.745 54.840 0.187 0.000 0.760 68 L CB -0.447 41.734 42.059 0.205 0.000 0.910 68 L HN 0.192 nan 8.230 nan 0.000 0.437 69 A N -0.246 122.653 122.820 0.131 0.000 1.908 69 A HA -0.271 4.047 4.320 -0.002 0.000 0.218 69 A C 2.321 179.955 177.584 0.083 0.000 1.181 69 A CA 1.919 54.014 52.037 0.097 0.000 0.627 69 A CB -0.581 18.443 19.000 0.040 0.000 0.818 69 A HN 0.466 nan 8.150 nan 0.000 0.445 70 Q N -0.620 119.217 119.800 0.062 0.000 2.079 70 Q HA -0.244 4.095 4.340 -0.002 0.000 0.200 70 Q C 1.932 177.939 176.000 0.012 0.000 0.974 70 Q CA 2.331 58.152 55.803 0.030 0.000 0.840 70 Q CB -0.502 28.249 28.738 0.022 0.000 0.898 70 Q HN 0.853 nan 8.270 nan 0.000 0.430 71 H N -0.673 118.351 119.070 -0.077 0.000 2.321 71 H HA -0.141 4.414 4.556 -0.002 0.000 0.300 71 H C 1.052 176.219 175.328 -0.269 0.000 1.087 71 H CA 2.312 58.230 56.048 -0.217 0.000 1.319 71 H CB -0.149 29.399 29.762 -0.356 0.000 1.379 71 H HN 0.275 nan 8.280 nan 0.000 0.501 72 Y N -0.658 119.644 120.300 0.003 0.000 2.510 72 Y HA 0.227 4.775 4.550 -0.002 0.000 0.273 72 Y C 1.647 177.511 175.900 -0.060 0.000 1.119 72 Y CA 0.515 58.588 58.100 -0.046 0.000 1.286 72 Y CB 0.355 38.841 38.460 0.043 0.000 1.061 72 Y HN 0.424 nan 8.280 nan 0.000 0.542 73 G N 1.284 110.131 108.800 0.078 0.000 2.353 73 G HA2 -0.086 3.872 3.960 -0.002 0.000 0.294 73 G HA3 -0.086 3.872 3.960 -0.002 0.000 0.294 73 G C -0.417 174.513 174.900 0.049 0.000 1.077 73 G CA 0.225 45.347 45.100 0.036 0.000 1.098 73 G HN 0.522 nan 8.290 nan 0.000 0.511 74 V N -2.594 117.356 119.914 0.061 0.000 2.962 74 V HA 0.981 5.100 4.120 -0.002 0.000 0.313 74 V C -2.137 173.964 176.094 0.012 0.000 1.099 74 V CA -2.424 59.896 62.300 0.033 0.000 0.971 74 V CB 2.388 34.230 31.823 0.031 0.000 1.028 74 V HN 0.240 nan 8.190 nan 0.000 0.430 75 P HA 0.351 nan 4.420 nan 0.000 0.277 75 P C -0.712 176.568 177.300 -0.034 0.000 1.240 75 P CA -0.210 62.875 63.100 -0.026 0.000 0.798 75 P CB 1.522 33.203 31.700 -0.031 0.000 0.979 76 V N 4.012 123.893 119.914 -0.054 0.000 2.350 76 V HA 0.318 4.436 4.120 -0.002 0.000 0.276 76 V C 0.550 176.587 176.094 -0.094 0.000 1.028 76 V CA -0.311 61.949 62.300 -0.067 0.000 0.860 76 V CB 0.519 32.296 31.823 -0.076 0.000 0.990 76 V HN 0.376 nan 8.190 nan 0.000 0.453 77 I N 4.342 124.876 120.570 -0.060 0.000 2.433 77 I HA 0.816 4.984 4.170 -0.002 0.000 0.292 77 I C 0.630 176.766 176.117 0.031 0.000 1.001 77 I CA -0.142 61.136 61.300 -0.035 0.000 1.119 77 I CB 1.762 39.761 38.000 -0.001 0.000 1.289 77 I HN 0.859 nan 8.210 nan 0.000 0.438 78 G N 6.607 115.428 108.800 0.034 0.000 2.712 78 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.683 78 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.683 78 G C -3.146 171.816 174.900 0.102 0.000 1.320 78 G CA -0.864 44.322 45.100 0.145 0.000 0.847 78 G HN 0.426 nan 8.290 nan 0.000 0.553 79 P HA 0.325 nan 4.420 nan 0.000 0.341 79 P C -0.164 177.330 177.300 0.323 0.000 1.368 79 P CA -0.146 63.096 63.100 0.236 0.000 0.835 79 P CB 0.520 32.310 31.700 0.150 0.000 2.010 80 E N -0.078 120.223 120.200 0.168 0.000 2.343 80 E HA 0.029 4.377 4.350 -0.002 0.000 0.269 80 E C 1.017 177.578 176.600 -0.066 0.000 1.047 80 E CA -0.246 56.168 56.400 0.023 0.000 0.874 80 E CB 0.753 30.296 29.700 -0.261 0.000 1.033 80 E HN 0.187 nan 8.360 nan 0.000 0.409 81 K N 2.435 122.622 120.400 -0.355 0.000 2.218 81 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 81 K C 1.161 177.391 176.600 -0.617 0.000 1.046 81 K CA 1.188 56.867 56.287 -1.013 0.000 0.933 81 K CB 0.242 32.145 32.500 -0.994 0.000 0.728 81 K HN 0.334 nan 8.250 nan 0.000 0.454 82 E N 0.877 120.922 120.200 -0.258 0.000 2.333 82 E HA -0.157 4.191 4.350 -0.002 0.000 0.198 82 E C 0.731 177.375 176.600 0.073 0.000 1.007 82 E CA 0.936 57.303 56.400 -0.055 0.000 0.845 82 E CB -0.070 29.662 29.700 0.054 0.000 0.766 82 E HN 0.340 nan 8.360 nan 0.000 0.507 83 D N 0.177 120.580 120.400 0.006 0.000 2.340 83 D HA -0.039 4.599 4.640 -0.002 0.000 0.220 83 D C 1.542 177.838 176.300 -0.005 0.000 1.039 83 D CA 0.083 54.105 54.000 0.036 0.000 0.866 83 D CB 0.061 40.935 40.800 0.123 0.000 0.913 83 D HN 0.290 nan 8.370 nan 0.000 0.523 84 E N -0.090 120.068 120.200 -0.069 0.000 2.085 84 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 84 E C 1.776 178.430 176.600 0.089 0.000 0.994 84 E CA 0.920 57.359 56.400 0.066 0.000 0.801 84 E CB -0.118 29.513 29.700 -0.115 0.000 0.743 84 E HN 0.457 nan 8.360 nan 0.000 0.453 85 F N -1.330 118.583 119.950 -0.061 0.000 2.216 85 F HA -0.116 4.410 4.527 -0.003 0.000 0.300 85 F C 1.686 177.432 175.800 -0.090 0.000 1.085 85 F CA 0.875 58.797 58.000 -0.131 0.000 1.326 85 F CB -0.983 37.853 39.000 -0.274 0.000 1.027 85 F HN 0.017 nan 8.300 nan 0.000 0.497 86 W N 0.958 121.750 121.300 -0.846 0.000 2.381 86 W HA -0.020 4.639 4.660 -0.003 0.000 0.301 86 W C 2.299 178.711 176.519 -0.177 0.000 1.205 86 W CA 0.741 57.758 57.345 -0.548 0.000 1.285 86 W CB -0.363 28.756 29.460 -0.568 0.000 1.133 86 W HN 0.030 nan 8.180 nan 0.000 0.521 87 L N -0.014 121.295 121.223 0.142 0.000 2.093 87 L HA -0.230 4.108 4.340 -0.002 0.000 0.208 87 L C 2.585 179.530 176.870 0.125 0.000 1.085 87 L CA 0.868 55.792 54.840 0.140 0.000 0.755 87 L CB -0.823 41.343 42.059 0.180 0.000 0.904 87 L HN 0.019 nan 8.230 nan 0.000 0.435 88 Q N -0.113 119.761 119.800 0.123 0.000 2.224 88 Q HA -0.073 4.266 4.340 -0.002 0.000 0.203 88 Q C 2.008 178.069 176.000 0.103 0.000 0.970 88 Q CA 1.407 57.275 55.803 0.108 0.000 0.865 88 Q CB -0.360 28.443 28.738 0.108 0.000 0.922 88 Q HN 0.506 nan 8.270 nan 0.000 0.445 89 G N -0.289 108.583 108.800 0.120 0.000 3.233 89 G HA2 0.135 4.094 3.960 -0.002 0.000 0.227 89 G HA3 0.135 4.094 3.960 -0.002 0.000 0.227 89 G C 1.244 176.240 174.900 0.160 0.000 1.175 89 G CA -0.249 44.936 45.100 0.142 0.000 0.781 89 G HN 0.191 nan 8.290 nan 0.000 0.542 90 L N 0.506 121.809 121.223 0.133 0.000 2.079 90 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 90 L C 0.022 176.955 176.870 0.105 0.000 1.081 90 L CA 1.255 56.163 54.840 0.114 0.000 0.752 90 L CB -0.850 41.261 42.059 0.086 0.000 0.896 90 L HN 0.133 nan 8.230 nan 0.000 0.433 91 P HA -0.171 nan 4.420 nan 0.000 0.216 91 P C 1.415 178.768 177.300 0.089 0.000 1.150 91 P CA 1.790 64.939 63.100 0.083 0.000 0.837 91 P CB 0.005 31.746 31.700 0.068 0.000 0.786 92 A N -0.364 122.514 122.820 0.096 0.000 1.898 92 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 92 A C 2.272 179.917 177.584 0.101 0.000 1.181 92 A CA 1.355 53.447 52.037 0.093 0.000 0.620 92 A CB -1.291 17.770 19.000 0.101 0.000 0.819 92 A HN 0.151 nan 8.150 nan 0.000 0.442 93 Q N 0.279 120.162 119.800 0.137 0.000 2.045 93 Q HA -0.208 4.131 4.340 -0.002 0.000 0.206 93 Q C 2.530 178.661 176.000 0.219 0.000 0.991 93 Q CA 2.362 58.256 55.803 0.152 0.000 0.851 93 Q CB -0.359 28.459 28.738 0.135 0.000 0.911 93 Q HN 0.849 nan 8.270 nan 0.000 0.418 94 S N 0.457 116.277 115.700 0.200 0.000 2.387 94 S HA -0.129 4.340 4.470 -0.002 0.000 0.226 94 S C 1.856 176.575 174.600 0.198 0.000 1.026 94 S CA 0.998 59.342 58.200 0.239 0.000 0.972 94 S CB -0.228 63.070 63.200 0.163 0.000 0.814 94 S HN 0.167 nan 8.310 nan 0.000 0.477 95 R N 1.591 122.164 120.500 0.122 0.000 2.096 95 R HA 0.161 4.499 4.340 -0.002 0.000 0.235 95 R C 2.292 178.621 176.300 0.048 0.000 1.127 95 R CA 1.638 57.787 56.100 0.082 0.000 0.968 95 R CB -0.887 29.449 30.300 0.060 0.000 0.861 95 R HN 0.570 nan 8.270 nan 0.000 0.440 96 M N -0.855 118.742 119.600 -0.006 0.000 2.149 96 M HA -0.114 4.365 4.480 -0.002 0.000 0.261 96 M C 0.481 176.646 176.300 -0.225 0.000 1.064 96 M CA 1.651 56.855 55.300 -0.160 0.000 1.102 96 M CB 0.025 32.441 32.600 -0.305 0.000 1.369 96 M HN 0.161 nan 8.290 nan 0.000 0.408 97 F N 0.044 120.064 119.950 0.116 0.000 2.732 97 F HA 0.314 4.839 4.527 -0.003 0.000 0.303 97 F C 1.582 177.426 175.800 0.074 0.000 1.110 97 F CA 0.559 58.632 58.000 0.123 0.000 1.355 97 F CB -0.457 38.675 39.000 0.221 0.000 1.081 97 F HN 0.380 nan 8.300 nan 0.000 0.565 98 G N 0.995 109.901 108.800 0.177 0.000 2.179 98 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.257 98 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.257 98 G C 0.181 175.151 174.900 0.117 0.000 1.010 98 G CA 0.134 45.304 45.100 0.117 0.000 0.736 98 G HN 0.330 nan 8.290 nan 0.000 0.513 99 L N -0.350 120.966 121.223 0.155 0.000 2.416 99 L HA 0.489 4.828 4.340 -0.002 0.000 0.263 99 L C 0.498 177.426 176.870 0.096 0.000 1.065 99 L CA -1.286 53.627 54.840 0.123 0.000 0.798 99 L CB 0.370 42.524 42.059 0.158 0.000 1.267 99 L HN -0.057 nan 8.230 nan 0.000 0.467 100 D N 0.807 121.251 120.400 0.074 0.000 2.423 100 D HA -0.026 4.612 4.640 -0.002 0.000 0.238 100 D C 0.044 176.385 176.300 0.069 0.000 1.142 100 D CA 0.170 54.206 54.000 0.060 0.000 0.884 100 D CB 0.568 41.394 40.800 0.044 0.000 1.199 100 D HN 0.377 nan 8.370 nan 0.000 0.438 101 E N 0.894 121.130 120.200 0.059 0.000 2.415 101 E HA -0.002 4.347 4.350 -0.002 0.000 0.260 101 E C -0.805 175.831 176.600 0.059 0.000 1.016 101 E CA -0.149 56.288 56.400 0.061 0.000 0.924 101 E CB 0.461 30.191 29.700 0.050 0.000 0.961 101 E HN 0.354 nan 8.360 nan 0.000 0.459 102 C N 6.553 125.894 119.300 0.069 0.000 2.285 102 C HA 0.236 4.694 4.460 -0.002 0.000 0.335 102 C C 0.046 175.070 174.990 0.057 0.000 1.267 102 C CA -0.831 58.223 59.018 0.061 0.000 1.762 102 C CB 0.242 28.023 27.740 0.068 0.000 2.365 102 C HN 0.697 nan 8.230 nan 0.000 0.527 103 Q N 5.336 125.164 119.800 0.046 0.000 2.421 103 Q HA 0.255 4.594 4.340 -0.002 0.000 0.255 103 Q C -2.041 173.988 176.000 0.047 0.000 1.013 103 Q CA -1.462 54.366 55.803 0.043 0.000 0.895 103 Q CB 0.101 28.858 28.738 0.033 0.000 1.271 103 Q HN 0.588 nan 8.270 nan 0.000 0.460 104 P HA -0.007 nan 4.420 nan 0.000 0.265 104 P C -0.724 176.604 177.300 0.045 0.000 1.187 104 P CA -0.062 63.072 63.100 0.058 0.000 0.766 104 P CB 0.331 32.066 31.700 0.059 0.000 0.820 105 L N 3.388 124.640 121.223 0.048 0.000 2.356 105 L HA 0.507 4.845 4.340 -0.002 0.000 0.277 105 L C -0.656 176.219 176.870 0.007 0.000 0.996 105 L CA 0.140 54.992 54.840 0.019 0.000 0.822 105 L CB 1.632 43.697 42.059 0.010 0.000 1.256 105 L HN 0.215 nan 8.230 nan 0.000 0.413 106 T N 6.274 120.806 114.554 -0.036 0.000 2.809 106 T HA 0.511 4.859 4.350 -0.002 0.000 0.296 106 T C -2.511 172.061 174.700 -0.215 0.000 1.015 106 T CA -0.929 61.114 62.100 -0.096 0.000 0.954 106 T CB 0.959 69.807 68.868 -0.033 0.000 0.950 106 T HN 0.484 nan 8.240 nan 0.000 0.450 107 P HA 0.278 nan 4.420 nan 0.000 0.272 107 P C 0.121 177.187 177.300 -0.390 0.000 1.230 107 P CA -0.270 62.573 63.100 -0.428 0.000 0.788 107 P CB 1.050 32.358 31.700 -0.652 0.000 0.949 108 D N 0.167 120.419 120.400 -0.248 0.000 2.123 108 D HA -0.131 4.508 4.640 -0.002 0.000 0.196 108 D C 0.641 176.815 176.300 -0.210 0.000 0.992 108 D CA 1.554 55.448 54.000 -0.177 0.000 0.833 108 D CB 0.072 40.809 40.800 -0.105 0.000 0.954 108 D HN 0.485 nan 8.370 nan 0.000 0.455 109 R N -1.440 118.899 120.500 -0.268 0.000 2.680 109 R HA 0.437 4.776 4.340 -0.002 0.000 0.269 109 R C -1.523 174.606 176.300 -0.285 0.000 1.026 109 R CA -0.974 54.983 56.100 -0.239 0.000 0.889 109 R CB 0.460 30.725 30.300 -0.060 0.000 1.241 109 R HN -0.067 nan 8.270 nan 0.000 0.463 110 W N 1.557 122.868 121.300 0.018 0.000 2.183 110 W HA 0.503 5.162 4.660 -0.002 0.000 0.348 110 W C 0.098 176.625 176.519 0.012 0.000 1.257 110 W CA -0.678 56.673 57.345 0.011 0.000 1.324 110 W CB 0.550 30.007 29.460 -0.005 0.000 1.144 110 W HN 0.194 nan 8.180 nan 0.000 0.622 111 L N 2.063 123.448 121.223 0.269 0.000 2.322 111 L HA 0.471 4.810 4.340 -0.002 0.000 0.269 111 L C -0.006 176.901 176.870 0.061 0.000 1.012 111 L CA -0.962 53.965 54.840 0.144 0.000 0.815 111 L CB 1.108 43.247 42.059 0.134 0.000 1.295 111 L HN 0.436 nan 8.230 nan 0.000 0.438 112 N N -0.104 118.612 118.700 0.027 0.000 2.380 112 N HA 0.194 4.932 4.740 -0.002 0.000 0.290 112 N C -1.469 174.033 175.510 -0.014 0.000 1.236 112 N CA -0.724 52.307 53.050 -0.031 0.000 0.780 112 N CB 1.936 40.418 38.487 -0.009 0.000 1.438 112 N HN 0.554 nan 8.380 nan 0.000 0.491 113 D N -0.678 119.714 120.400 -0.014 0.000 2.487 113 D HA 0.298 4.936 4.640 -0.002 0.000 0.243 113 D C 1.125 177.443 176.300 0.029 0.000 1.154 113 D CA 1.745 55.765 54.000 0.033 0.000 0.876 113 D CB 0.107 40.950 40.800 0.071 0.000 1.161 113 D HN 0.734 nan 8.370 nan 0.000 0.478 114 G N 2.957 111.778 108.800 0.035 0.000 2.176 114 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.232 114 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.232 114 G C 0.046 174.976 174.900 0.049 0.000 0.986 114 G CA -0.077 45.048 45.100 0.041 0.000 0.643 114 G HN 0.598 nan 8.290 nan 0.000 0.522 115 D N 0.246 120.678 120.400 0.052 0.000 2.400 115 D HA 0.418 5.057 4.640 -0.002 0.000 0.238 115 D C 0.876 177.226 176.300 0.085 0.000 1.157 115 D CA 0.134 54.173 54.000 0.067 0.000 0.889 115 D CB 0.648 41.494 40.800 0.076 0.000 1.199 115 D HN 0.560 nan 8.370 nan 0.000 0.436 116 R N 0.994 121.541 120.500 0.080 0.000 2.393 116 R HA 0.522 4.860 4.340 -0.002 0.000 0.310 116 R C -1.615 174.739 176.300 0.091 0.000 0.968 116 R CA -0.648 55.502 56.100 0.083 0.000 0.867 116 R CB 0.867 31.202 30.300 0.058 0.000 1.124 116 R HN 0.167 nan 8.270 nan 0.000 0.450 117 V N 3.565 123.543 119.914 0.107 0.000 2.444 117 V HA 0.283 4.401 4.120 -0.002 0.000 0.294 117 V C -0.583 175.539 176.094 0.047 0.000 1.022 117 V CA -0.676 61.675 62.300 0.084 0.000 0.850 117 V CB 1.988 33.879 31.823 0.113 0.000 0.992 117 V HN 0.869 nan 8.190 nan 0.000 0.426 118 S N 4.077 119.793 115.700 0.027 0.000 2.452 118 S HA 0.470 4.938 4.470 -0.002 0.000 0.284 118 S C -0.134 174.469 174.600 0.004 0.000 1.171 118 S CA -0.509 57.699 58.200 0.015 0.000 1.064 118 S CB 1.397 64.605 63.200 0.014 0.000 0.967 118 S HN 0.465 nan 8.310 nan 0.000 0.484 119 V N 3.962 123.877 119.914 0.001 0.000 2.239 119 V HA 0.551 4.669 4.120 -0.002 0.000 0.267 119 V C 1.193 177.299 176.094 0.019 0.000 1.056 119 V CA 0.181 62.484 62.300 0.005 0.000 0.830 119 V CB -0.537 31.285 31.823 -0.001 0.000 1.090 119 V HN 1.205 nan 8.190 nan 0.000 0.459 120 G N 5.112 113.925 108.800 0.020 0.000 2.629 120 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.313 120 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.313 120 G C 0.743 175.651 174.900 0.015 0.000 1.217 120 G CA 1.070 46.184 45.100 0.023 0.000 0.994 120 G HN 0.624 nan 8.290 nan 0.000 0.549 121 N N -0.010 118.698 118.700 0.014 0.000 2.398 121 N HA 0.315 5.054 4.740 -0.002 0.000 0.188 121 N C 0.249 175.755 175.510 -0.007 0.000 1.122 121 N CA 0.136 53.189 53.050 0.004 0.000 0.866 121 N CB 0.543 39.032 38.487 0.004 0.000 0.970 121 N HN 0.342 nan 8.380 nan 0.000 0.462 122 V N 1.412 121.321 119.914 -0.009 0.000 2.488 122 V HA 0.113 4.231 4.120 -0.002 0.000 0.277 122 V C 0.349 176.433 176.094 -0.017 0.000 1.046 122 V CA -0.079 62.206 62.300 -0.025 0.000 0.986 122 V CB 1.252 33.055 31.823 -0.033 0.000 0.989 122 V HN 0.061 nan 8.190 nan 0.000 0.475 123 T N 7.306 121.845 114.554 -0.025 0.000 2.743 123 T HA 0.531 4.879 4.350 -0.002 0.000 0.292 123 T C -0.176 174.519 174.700 -0.008 0.000 0.972 123 T CA -0.227 61.868 62.100 -0.007 0.000 0.967 123 T CB 0.324 69.190 68.868 -0.004 0.000 0.926 123 T HN 0.354 nan 8.240 nan 0.000 0.459 124 L N 3.932 125.178 121.223 0.038 0.000 2.292 124 L HA 0.406 4.744 4.340 -0.002 0.000 0.284 124 L C 0.558 177.514 176.870 0.143 0.000 1.065 124 L CA -0.773 54.124 54.840 0.096 0.000 0.806 124 L CB 0.952 43.111 42.059 0.168 0.000 1.175 124 L HN 0.473 nan 8.230 nan 0.000 0.431 125 Q N 2.359 122.255 119.800 0.159 0.000 2.256 125 Q HA 0.411 4.749 4.340 -0.002 0.000 0.254 125 Q C -0.872 175.230 176.000 0.171 0.000 0.916 125 Q CA -0.641 55.265 55.803 0.171 0.000 0.932 125 Q CB 2.515 31.378 28.738 0.209 0.000 1.207 125 Q HN 0.384 nan 8.270 nan 0.000 0.426 126 V N 4.586 124.562 119.914 0.102 0.000 2.432 126 V HA 0.302 4.420 4.120 -0.002 0.000 0.275 126 V C -0.261 175.819 176.094 -0.025 0.000 1.043 126 V CA -0.441 61.849 62.300 -0.017 0.000 0.925 126 V CB 0.673 32.489 31.823 -0.012 0.000 0.985 126 V HN 0.591 nan 8.190 nan 0.000 0.466 127 L N 4.412 125.589 121.223 -0.078 0.000 2.333 127 L HA 0.478 4.816 4.340 -0.002 0.000 0.280 127 L C -0.270 176.591 176.870 -0.015 0.000 1.004 127 L CA -0.795 54.021 54.840 -0.040 0.000 0.820 127 L CB 1.480 43.498 42.059 -0.068 0.000 1.247 127 L HN 0.617 nan 8.230 nan 0.000 0.416 128 H N 2.848 121.869 119.070 -0.083 0.000 2.944 128 H HA 0.246 4.801 4.556 -0.002 0.000 0.278 128 H C -1.032 174.252 175.328 -0.075 0.000 1.083 128 H CA -0.832 55.178 56.048 -0.063 0.000 1.479 128 H CB 0.570 30.309 29.762 -0.038 0.000 1.486 128 H HN 0.543 nan 8.280 nan 0.000 0.493 129 C N 10.005 129.208 119.300 -0.162 0.000 3.003 129 C HA 0.296 4.755 4.460 -0.002 0.000 0.241 129 C C -2.273 172.540 174.990 -0.295 0.000 1.224 129 C CA -1.281 57.571 59.018 -0.277 0.000 1.560 129 C CB -0.303 27.277 27.740 -0.267 0.000 1.768 129 C HN 0.729 nan 8.230 nan 0.000 0.440 130 P HA 0.494 nan 4.420 nan 0.000 0.276 130 P C 0.739 177.951 177.300 -0.146 0.000 1.261 130 P CA 0.871 63.847 63.100 -0.206 0.000 0.800 130 P CB 1.293 32.849 31.700 -0.241 0.000 1.066 131 G N -0.312 108.460 108.800 -0.046 0.000 3.288 131 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.195 131 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.195 131 G C 1.081 176.024 174.900 0.073 0.000 1.093 131 G CA 0.488 45.574 45.100 -0.022 0.000 0.852 131 G HN 0.642 nan 8.290 nan 0.000 0.453 132 H N 1.680 120.713 119.070 -0.062 0.000 2.306 132 H HA 0.358 4.912 4.556 -0.003 0.000 0.307 132 H C 1.538 176.938 175.328 0.120 0.000 1.061 132 H CA 2.692 58.753 56.048 0.021 0.000 1.359 132 H CB 0.137 29.818 29.762 -0.135 0.000 1.407 132 H HN 0.644 nan 8.280 nan 0.000 0.517 133 T N -2.473 112.099 114.554 0.029 0.000 2.907 133 T HA 0.296 4.645 4.350 -0.002 0.000 0.292 133 T C -2.205 172.611 174.700 0.193 0.000 1.043 133 T CA -1.962 60.197 62.100 0.098 0.000 1.003 133 T CB 2.493 71.295 68.868 -0.110 0.000 1.084 133 T HN 0.019 nan 8.240 nan 0.000 0.483 134 P HA 0.143 nan 4.420 nan 0.000 0.229 134 P C 1.154 178.625 177.300 0.284 0.000 1.160 134 P CA 0.571 63.805 63.100 0.224 0.000 0.777 134 P CB -0.205 31.634 31.700 0.231 0.000 0.814 135 G N -1.344 107.614 108.800 0.262 0.000 3.393 135 G HA2 -0.031 3.927 3.960 -0.002 0.000 0.255 135 G HA3 -0.031 3.927 3.960 -0.002 0.000 0.255 135 G C 0.269 175.315 174.900 0.244 0.000 1.097 135 G CA -0.028 45.214 45.100 0.237 0.000 0.780 135 G HN 0.253 nan 8.290 nan 0.000 0.540 136 H N 1.287 120.440 119.070 0.138 0.000 2.964 136 H HA 0.286 4.841 4.556 -0.002 0.000 0.328 136 H C 0.036 175.403 175.328 0.065 0.000 1.030 136 H CA 0.513 56.587 56.048 0.043 0.000 1.445 136 H CB 1.310 31.009 29.762 -0.105 0.000 1.449 136 H HN 0.127 nan 8.280 nan 0.000 0.581 137 V N 3.438 123.471 119.914 0.198 0.000 3.046 137 V HA 0.731 4.849 4.120 -0.002 0.000 0.316 137 V C -0.077 175.974 176.094 -0.071 0.000 1.104 137 V CA -0.710 61.605 62.300 0.025 0.000 1.006 137 V CB 1.576 33.289 31.823 -0.183 0.000 1.058 137 V HN 0.548 nan 8.190 nan 0.000 0.440 138 V N -0.702 119.054 119.914 -0.262 0.000 3.074 138 V HA 0.798 4.917 4.120 -0.002 0.000 0.314 138 V C -1.155 174.645 176.094 -0.489 0.000 1.117 138 V CA -0.823 61.322 62.300 -0.259 0.000 1.014 138 V CB 1.991 33.763 31.823 -0.085 0.000 1.057 138 V HN 0.810 nan 8.190 nan 0.000 0.438 139 F N 2.817 122.840 119.950 0.122 0.000 2.449 139 F HA 0.689 5.214 4.527 -0.002 0.000 0.342 139 F C -0.622 175.292 175.800 0.190 0.000 1.127 139 F CA -0.585 57.492 58.000 0.128 0.000 0.975 139 F CB 1.794 40.845 39.000 0.084 0.000 1.146 139 F HN 0.604 nan 8.300 nan 0.000 0.444 140 F N 3.696 123.736 119.950 0.150 0.000 2.426 140 F HA 0.390 4.916 4.527 -0.002 0.000 0.348 140 F C -0.497 175.354 175.800 0.085 0.000 1.124 140 F CA -1.369 56.685 58.000 0.090 0.000 1.008 140 F CB 0.857 39.884 39.000 0.045 0.000 1.139 140 F HN 0.372 nan 8.300 nan 0.000 0.452 141 D N 4.987 125.128 120.400 -0.431 0.000 2.428 141 D HA 0.106 4.744 4.640 -0.002 0.000 0.221 141 D C 0.891 176.629 176.300 -0.937 0.000 1.123 141 D CA 0.131 53.832 54.000 -0.498 0.000 0.869 141 D CB 0.807 41.471 40.800 -0.225 0.000 1.032 141 D HN 0.812 nan 8.370 nan 0.000 0.506 142 E N 2.388 122.016 120.200 -0.953 0.000 2.110 142 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 142 E C 1.301 177.714 176.600 -0.313 0.000 0.988 142 E CA 0.984 56.928 56.400 -0.759 0.000 0.804 142 E CB 0.357 29.887 29.700 -0.284 0.000 0.745 142 E HN 0.608 nan 8.360 nan 0.000 0.458 143 Q N -0.206 119.461 119.800 -0.222 0.000 2.084 143 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 143 Q C 2.131 178.074 176.000 -0.094 0.000 0.978 143 Q CA 1.802 57.536 55.803 -0.115 0.000 0.844 143 Q CB 0.019 28.704 28.738 -0.088 0.000 0.898 143 Q HN 0.233 nan 8.270 nan 0.000 0.426 144 S N -0.540 115.088 115.700 -0.120 0.000 2.556 144 S HA 0.026 4.494 4.470 -0.002 0.000 0.216 144 S C 0.193 174.768 174.600 -0.042 0.000 0.970 144 S CA -0.232 57.927 58.200 -0.069 0.000 0.912 144 S CB 0.473 63.638 63.200 -0.059 0.000 0.790 144 S HN 0.190 nan 8.310 nan 0.000 0.504 145 Q N -0.085 119.671 119.800 -0.072 0.000 2.452 145 Q HA -0.168 4.171 4.340 -0.002 0.000 0.318 145 Q C -0.933 175.148 176.000 0.134 0.000 1.386 145 Q CA 0.570 56.415 55.803 0.070 0.000 0.872 145 Q CB -1.976 26.830 28.738 0.113 0.000 1.151 145 Q HN 0.718 nan 8.270 nan 0.000 0.417 146 L N 0.233 121.493 121.223 0.061 0.000 2.410 146 L HA 0.679 5.018 4.340 -0.002 0.000 0.270 146 L C -1.390 175.601 176.870 0.201 0.000 0.983 146 L CA -0.853 54.044 54.840 0.095 0.000 0.822 146 L CB 1.668 43.723 42.059 -0.008 0.000 1.285 146 L HN 0.205 nan 8.230 nan 0.000 0.409 147 L N 5.853 127.231 121.223 0.258 0.000 2.341 147 L HA 0.650 4.989 4.340 -0.002 0.000 0.278 147 L C -1.163 175.832 176.870 0.208 0.000 1.005 147 L CA -0.069 54.956 54.840 0.309 0.000 0.818 147 L CB 1.596 43.833 42.059 0.297 0.000 1.259 147 L HN 0.545 nan 8.230 nan 0.000 0.418 148 I N 4.296 124.999 120.570 0.221 0.000 2.359 148 I HA 0.312 4.481 4.170 -0.002 0.000 0.284 148 I C 0.400 176.677 176.117 0.267 0.000 1.018 148 I CA 0.043 61.470 61.300 0.212 0.000 1.173 148 I CB 1.349 39.461 38.000 0.186 0.000 1.326 148 I HN 0.752 nan 8.210 nan 0.000 0.462 149 S N 2.784 118.609 115.700 0.208 0.000 2.701 149 S HA 0.457 4.926 4.470 -0.002 0.000 0.242 149 S C 1.059 175.751 174.600 0.154 0.000 1.025 149 S CA -0.038 58.233 58.200 0.119 0.000 1.016 149 S CB 0.532 63.711 63.200 -0.034 0.000 0.977 149 S HN 0.947 nan 8.310 nan 0.000 0.546 150 G N 2.901 111.855 108.800 0.257 0.000 2.611 150 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.301 150 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.301 150 G C -0.275 174.735 174.900 0.183 0.000 1.233 150 G CA 0.774 46.063 45.100 0.314 0.000 0.993 150 G HN 0.470 nan 8.290 nan 0.000 0.553 151 D N 0.430 120.854 120.400 0.039 0.000 2.525 151 D HA 0.426 5.065 4.640 -0.002 0.000 0.229 151 D C 1.958 177.722 176.300 -0.895 0.000 1.202 151 D CA 0.246 54.053 54.000 -0.323 0.000 0.828 151 D CB 0.733 41.435 40.800 -0.162 0.000 1.008 151 D HN 0.250 nan 8.370 nan 0.000 0.493 152 V N 0.199 119.606 119.914 -0.846 0.000 2.283 152 V HA 0.038 4.157 4.120 -0.002 0.000 0.243 152 V C 1.123 176.727 176.094 -0.816 0.000 1.039 152 V CA 0.937 62.738 62.300 -0.832 0.000 1.016 152 V CB 0.201 31.577 31.823 -0.744 0.000 0.650 152 V HN 0.237 nan 8.190 nan 0.000 0.449 153 I N -0.969 119.097 120.570 -0.841 0.000 2.582 153 I HA 0.501 4.670 4.170 -0.002 0.000 0.292 153 I C -1.410 174.334 176.117 -0.622 0.000 1.066 153 I CA -0.631 60.210 61.300 -0.765 0.000 1.053 153 I CB 2.128 39.679 38.000 -0.748 0.000 1.241 153 I HN 0.000 nan 8.210 nan 0.000 0.421 154 F N 4.603 124.568 119.950 0.025 0.000 2.618 154 F HA 0.464 4.989 4.527 -0.003 0.000 0.332 154 F C 0.026 176.041 175.800 0.358 0.000 1.061 154 F CA -1.084 57.060 58.000 0.240 0.000 0.974 154 F CB 0.894 39.985 39.000 0.151 0.000 1.310 154 F HN 0.248 nan 8.300 nan 0.000 0.491 155 K N 0.790 121.530 120.400 0.566 0.000 2.351 155 K HA 0.372 4.690 4.320 -0.002 0.000 0.287 155 K C 0.782 177.603 176.600 0.369 0.000 1.068 155 K CA 0.926 57.466 56.287 0.422 0.000 0.998 155 K CB -0.490 32.152 32.500 0.236 0.000 0.968 155 K HN 0.908 nan 8.250 nan 0.000 0.464 156 G N 2.507 111.532 108.800 0.375 0.000 2.153 156 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.252 156 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.252 156 G C 0.179 175.313 174.900 0.390 0.000 0.994 156 G CA -0.019 45.277 45.100 0.327 0.000 0.698 156 G HN 1.027 nan 8.290 nan 0.000 0.521 157 G N -2.261 106.779 108.800 0.400 0.000 2.645 157 G HA2 0.937 4.896 3.960 -0.002 0.000 0.292 157 G HA3 0.937 4.896 3.960 -0.002 0.000 0.292 157 G C -0.649 174.301 174.900 0.084 0.000 1.415 157 G CA 0.412 45.726 45.100 0.357 0.000 0.785 157 G HN 1.712 nan 8.290 nan 0.000 0.483 158 V N -2.617 117.150 119.914 -0.245 0.000 3.130 158 V HA 0.965 5.084 4.120 -0.002 0.000 0.310 158 V C 0.671 176.534 176.094 -0.384 0.000 1.158 158 V CA -0.341 61.702 62.300 -0.429 0.000 1.029 158 V CB 1.347 32.907 31.823 -0.437 0.000 1.057 158 V HN 1.659 nan 8.190 nan 0.000 0.436 159 G N 0.872 109.334 108.800 -0.563 0.000 2.484 159 G HA2 0.351 4.310 3.960 -0.002 0.000 0.235 159 G HA3 0.351 4.310 3.960 -0.002 0.000 0.235 159 G C 0.084 174.984 174.900 -0.000 0.000 1.282 159 G CA -0.434 44.437 45.100 -0.381 0.000 0.857 159 G HN 0.951 nan 8.290 nan 0.000 0.571 160 R N -0.124 120.527 120.500 0.251 0.000 2.698 160 R HA 0.191 4.530 4.340 -0.002 0.000 0.266 160 R C 1.141 177.642 176.300 0.335 0.000 1.026 160 R CA 0.850 57.091 56.100 0.235 0.000 1.102 160 R CB 0.485 30.872 30.300 0.144 0.000 0.978 160 R HN 0.625 nan 8.270 nan 0.000 0.436 161 S N -0.801 114.999 115.700 0.167 0.000 2.819 161 S HA 0.009 4.477 4.470 -0.002 0.000 0.249 161 S C 0.313 174.988 174.600 0.124 0.000 1.030 161 S CA -0.413 57.899 58.200 0.187 0.000 1.052 161 S CB 0.281 63.596 63.200 0.191 0.000 1.017 161 S HN 0.748 nan 8.310 nan 0.000 0.576 162 D N 0.454 120.855 120.400 0.002 0.000 2.339 162 D HA 0.125 4.764 4.640 -0.002 0.000 0.217 162 D C 0.056 176.352 176.300 -0.006 0.000 1.050 162 D CA -0.385 53.594 54.000 -0.036 0.000 0.856 162 D CB -0.332 40.403 40.800 -0.108 0.000 0.922 162 D HN 0.321 nan 8.370 nan 0.000 0.518 163 F N 1.675 121.729 119.950 0.173 0.000 2.440 163 F HA 0.278 4.804 4.527 -0.001 0.000 0.323 163 F C -1.571 174.407 175.800 0.297 0.000 1.192 163 F CA -2.124 56.035 58.000 0.265 0.000 1.252 163 F CB -0.406 38.783 39.000 0.314 0.000 1.214 163 F HN -0.276 nan 8.300 nan 0.000 0.578 164 P HA 0.081 nan 4.420 nan 0.000 0.264 164 P C -0.159 177.366 177.300 0.375 0.000 1.193 164 P CA 0.558 63.864 63.100 0.343 0.000 0.763 164 P CB 0.345 32.172 31.700 0.213 0.000 0.810 165 R N 0.054 120.664 120.500 0.183 0.000 3.994 165 R HA -0.157 4.182 4.340 -0.002 0.000 0.403 165 R C 0.926 177.365 176.300 0.231 0.000 1.126 165 R CA 0.921 57.119 56.100 0.163 0.000 1.143 165 R CB -2.310 28.059 30.300 0.116 0.000 1.695 165 R HN 0.715 nan 8.270 nan 0.000 0.555 166 G N 0.745 109.715 108.800 0.284 0.000 2.544 166 G HA2 0.291 4.250 3.960 -0.002 0.000 0.242 166 G HA3 0.291 4.250 3.960 -0.002 0.000 0.242 166 G C -0.527 174.465 174.900 0.153 0.000 1.247 166 G CA 0.086 45.329 45.100 0.239 0.000 0.840 166 G HN 0.179 nan 8.290 nan 0.000 0.578 167 D N -0.655 119.818 120.400 0.122 0.000 2.591 167 D HA 0.067 4.705 4.640 -0.002 0.000 0.222 167 D C 0.496 176.842 176.300 0.077 0.000 1.360 167 D CA -0.615 53.438 54.000 0.089 0.000 0.967 167 D CB 1.115 41.945 40.800 0.050 0.000 1.456 167 D HN 0.444 nan 8.370 nan 0.000 0.588 168 H N 2.076 121.157 119.070 0.018 0.000 2.357 168 H HA -0.053 4.502 4.556 -0.001 0.000 0.301 168 H C 1.307 176.630 175.328 -0.008 0.000 1.082 168 H CA 2.694 58.744 56.048 0.004 0.000 1.342 168 H CB 0.515 30.289 29.762 0.020 0.000 1.389 168 H HN 0.306 nan 8.280 nan 0.000 0.511 169 T N 0.098 114.661 114.554 0.016 0.000 2.720 169 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 169 T C 1.926 176.563 174.700 -0.104 0.000 1.037 169 T CA 1.606 63.681 62.100 -0.043 0.000 1.144 169 T CB -0.243 68.636 68.868 0.018 0.000 0.864 169 T HN 0.456 nan 8.240 nan 0.000 0.444 170 Q N -0.028 119.724 119.800 -0.079 0.000 2.084 170 Q HA -0.108 4.230 4.340 -0.002 0.000 0.202 170 Q C 2.313 178.222 176.000 -0.153 0.000 0.978 170 Q CA 1.145 56.889 55.803 -0.098 0.000 0.844 170 Q CB -0.224 28.475 28.738 -0.065 0.000 0.898 170 Q HN 0.378 nan 8.270 nan 0.000 0.426 171 L N 0.506 121.621 121.223 -0.180 0.000 2.017 171 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 171 L C 2.022 178.727 176.870 -0.275 0.000 1.073 171 L CA 1.473 56.172 54.840 -0.234 0.000 0.745 171 L CB -0.471 41.451 42.059 -0.228 0.000 0.894 171 L HN 0.281 nan 8.230 nan 0.000 0.432 172 I N -0.189 120.187 120.570 -0.323 0.000 2.315 172 I HA -0.248 3.920 4.170 -0.002 0.000 0.248 172 I C 2.286 178.293 176.117 -0.184 0.000 1.117 172 I CA 1.610 62.749 61.300 -0.267 0.000 1.404 172 I CB -1.489 36.337 38.000 -0.290 0.000 1.071 172 I HN 0.428 nan 8.210 nan 0.000 0.419 173 D N 0.904 121.206 120.400 -0.164 0.000 2.117 173 D HA -0.124 4.514 4.640 -0.002 0.000 0.198 173 D C 2.237 178.451 176.300 -0.142 0.000 0.982 173 D CA 1.448 55.371 54.000 -0.128 0.000 0.828 173 D CB 0.205 40.942 40.800 -0.106 0.000 0.967 173 D HN 0.240 nan 8.370 nan 0.000 0.464 174 A N 0.182 122.899 122.820 -0.172 0.000 1.902 174 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 174 A C 2.370 179.834 177.584 -0.199 0.000 1.181 174 A CA 1.275 53.198 52.037 -0.191 0.000 0.623 174 A CB -0.850 18.012 19.000 -0.230 0.000 0.818 174 A HN 0.394 nan 8.150 nan 0.000 0.443 175 I N -0.517 119.922 120.570 -0.218 0.000 2.142 175 I HA -0.295 3.873 4.170 -0.002 0.000 0.240 175 I C 2.500 178.514 176.117 -0.173 0.000 1.078 175 I CA 1.815 62.982 61.300 -0.222 0.000 1.343 175 I CB -0.288 37.571 38.000 -0.235 0.000 1.046 175 I HN 0.281 nan 8.210 nan 0.000 0.405 176 K N 0.272 120.586 120.400 -0.142 0.000 2.097 176 K HA -0.086 4.232 4.320 -0.002 0.000 0.205 176 K C 2.204 178.742 176.600 -0.103 0.000 1.050 176 K CA 1.103 57.325 56.287 -0.109 0.000 0.938 176 K CB -0.047 32.399 32.500 -0.089 0.000 0.718 176 K HN 0.314 nan 8.250 nan 0.000 0.442 177 R N 0.147 120.582 120.500 -0.109 0.000 2.206 177 R HA 0.074 4.412 4.340 -0.002 0.000 0.198 177 R C 1.708 177.944 176.300 -0.106 0.000 0.986 177 R CA 0.599 56.642 56.100 -0.095 0.000 1.029 177 R CB 0.293 30.542 30.300 -0.085 0.000 0.966 177 R HN 0.050 nan 8.270 nan 0.000 0.487 178 K N -0.234 120.086 120.400 -0.133 0.000 2.367 178 K HA 0.213 4.531 4.320 -0.002 0.000 0.198 178 K C 1.816 178.304 176.600 -0.187 0.000 1.132 178 K CA 0.185 56.385 56.287 -0.145 0.000 0.941 178 K CB 0.551 32.965 32.500 -0.143 0.000 1.052 178 K HN -0.005 nan 8.250 nan 0.000 0.507 179 L N 0.773 121.876 121.223 -0.201 0.000 2.187 179 L HA 0.041 4.379 4.340 -0.002 0.000 0.197 179 L C 2.238 178.986 176.870 -0.203 0.000 1.090 179 L CA 0.578 55.277 54.840 -0.235 0.000 0.781 179 L CB -0.555 41.352 42.059 -0.254 0.000 0.956 179 L HN 0.056 nan 8.230 nan 0.000 0.463 180 L N 0.379 121.510 121.223 -0.154 0.000 2.051 180 L HA -0.199 4.140 4.340 -0.002 0.000 0.214 180 L C -0.295 176.518 176.870 -0.095 0.000 1.076 180 L CA 1.554 56.332 54.840 -0.105 0.000 0.758 180 L CB -1.913 40.098 42.059 -0.081 0.000 0.890 180 L HN 0.257 nan 8.230 nan 0.000 0.433 181 P HA -0.112 nan 4.420 nan 0.000 0.230 181 P C 1.703 178.940 177.300 -0.105 0.000 1.158 181 P CA 0.954 64.002 63.100 -0.087 0.000 0.769 181 P CB 0.044 31.695 31.700 -0.083 0.000 0.807 182 L N -2.291 118.821 121.223 -0.184 0.000 2.275 182 L HA 0.086 4.425 4.340 -0.002 0.000 0.215 182 L C 1.096 177.912 176.870 -0.089 0.000 1.119 182 L CA 0.747 55.434 54.840 -0.256 0.000 0.790 182 L CB -0.973 40.692 42.059 -0.657 0.000 0.919 182 L HN 0.095 nan 8.230 nan 0.000 0.443 183 G N -0.870 107.900 108.800 -0.050 0.000 2.528 183 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.681 183 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.681 183 G C -0.509 174.414 174.900 0.037 0.000 1.340 183 G CA -0.526 44.583 45.100 0.014 0.000 0.855 183 G HN -0.089 nan 8.290 nan 0.000 0.649 184 D N -0.168 120.262 120.400 0.049 0.000 2.218 184 D HA -0.058 4.581 4.640 -0.002 0.000 0.204 184 D C 1.806 178.163 176.300 0.094 0.000 0.976 184 D CA 1.567 55.610 54.000 0.073 0.000 0.853 184 D CB 0.144 40.985 40.800 0.068 0.000 0.939 184 D HN 0.560 nan 8.370 nan 0.000 0.481 185 D N -0.417 120.035 120.400 0.088 0.000 2.355 185 D HA -0.049 4.589 4.640 -0.002 0.000 0.218 185 D C -0.106 176.261 176.300 0.111 0.000 1.004 185 D CA 0.025 54.079 54.000 0.089 0.000 0.880 185 D CB 0.431 41.277 40.800 0.076 0.000 0.911 185 D HN -0.156 nan 8.370 nan 0.000 0.528 186 V N 1.398 121.395 119.914 0.139 0.000 2.529 186 V HA 0.092 4.210 4.120 -0.002 0.000 0.292 186 V C 0.717 176.922 176.094 0.184 0.000 1.028 186 V CA 0.144 62.559 62.300 0.190 0.000 1.074 186 V CB 1.122 33.065 31.823 0.200 0.000 0.958 186 V HN 0.122 nan 8.190 nan 0.000 0.481 187 T N 7.077 121.720 114.554 0.148 0.000 2.856 187 T HA 0.556 4.905 4.350 -0.002 0.000 0.292 187 T C -0.394 174.388 174.700 0.136 0.000 0.980 187 T CA -0.021 62.119 62.100 0.067 0.000 1.091 187 T CB 0.369 69.242 68.868 0.008 0.000 0.936 187 T HN 0.510 nan 8.240 nan 0.000 0.503 188 F N 1.127 121.096 119.950 0.032 0.000 2.508 188 F HA 0.763 5.288 4.527 -0.003 0.000 0.325 188 F C -0.817 174.980 175.800 -0.004 0.000 1.090 188 F CA -1.673 56.338 58.000 0.018 0.000 0.945 188 F CB 0.737 39.749 39.000 0.021 0.000 1.156 188 F HN 0.326 nan 8.300 nan 0.000 0.463 189 I N 5.314 125.964 120.570 0.134 0.000 2.307 189 I HA 0.300 4.469 4.170 -0.002 0.000 0.287 189 I C -2.244 174.011 176.117 0.230 0.000 1.054 189 I CA -1.996 59.336 61.300 0.054 0.000 1.218 189 I CB 1.026 38.963 38.000 -0.105 0.000 1.398 189 I HN 0.422 nan 8.210 nan 0.000 0.475 190 P HA 0.160 nan 4.420 nan 0.000 0.278 190 P C 0.866 178.345 177.300 0.300 0.000 1.266 190 P CA -0.317 63.024 63.100 0.401 0.000 0.807 190 P CB 1.223 33.295 31.700 0.620 0.000 1.094 191 G N -0.486 108.535 108.800 0.369 0.000 2.471 191 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.219 191 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.219 191 G C 0.443 175.132 174.900 -0.352 0.000 1.125 191 G CA 0.653 45.840 45.100 0.145 0.000 0.775 191 G HN 0.610 nan 8.290 nan 0.000 0.548 192 H N -1.305 117.931 119.070 0.277 0.000 2.974 192 H HA 0.477 5.032 4.556 -0.002 0.000 0.366 192 H C 0.656 175.982 175.328 -0.005 0.000 1.155 192 H CA -0.315 55.747 56.048 0.023 0.000 1.186 192 H CB 1.498 31.136 29.762 -0.206 0.000 1.799 192 H HN 0.438 nan 8.280 nan 0.000 0.541 193 G N 2.272 111.125 108.800 0.088 0.000 2.693 193 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.226 193 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.226 193 G C -2.631 172.309 174.900 0.067 0.000 1.354 193 G CA -0.821 44.313 45.100 0.058 0.000 0.873 193 G HN 0.528 nan 8.290 nan 0.000 0.562 194 P HA 0.479 nan 4.420 nan 0.000 0.274 194 P C 0.706 177.984 177.300 -0.036 0.000 1.237 194 P CA -0.486 62.616 63.100 0.003 0.000 0.793 194 P CB 0.421 32.111 31.700 -0.017 0.000 0.977 195 L N 0.391 121.551 121.223 -0.105 0.000 2.479 195 L HA 0.336 4.675 4.340 -0.002 0.000 0.270 195 L C 1.169 177.799 176.870 -0.399 0.000 1.236 195 L CA 0.509 55.186 54.840 -0.272 0.000 0.823 195 L CB -0.189 41.747 42.059 -0.205 0.000 1.098 195 L HN 0.502 nan 8.230 nan 0.000 0.500 196 S N -1.238 113.984 115.700 -0.796 0.000 2.727 196 S HA 0.636 5.105 4.470 -0.002 0.000 0.278 196 S C -0.841 173.403 174.600 -0.592 0.000 1.186 196 S CA -0.289 57.548 58.200 -0.605 0.000 0.836 196 S CB 1.950 64.955 63.200 -0.325 0.000 1.186 196 S HN 0.797 nan 8.310 nan 0.000 0.499 197 T N 0.320 114.820 114.554 -0.089 0.000 2.932 197 T HA 0.575 4.923 4.350 -0.002 0.000 0.289 197 T C 1.354 176.301 174.700 0.412 0.000 1.039 197 T CA -0.865 61.320 62.100 0.143 0.000 1.024 197 T CB 0.850 69.785 68.868 0.112 0.000 1.090 197 T HN 0.449 nan 8.240 nan 0.000 0.496 198 L N 0.944 122.384 121.223 0.362 0.000 2.083 198 L HA 0.077 4.416 4.340 -0.002 0.000 0.209 198 L C 2.908 179.886 176.870 0.180 0.000 1.083 198 L CA 1.637 56.622 54.840 0.241 0.000 0.752 198 L CB -0.991 41.133 42.059 0.109 0.000 0.899 198 L HN 1.008 nan 8.230 nan 0.000 0.433 199 G N -0.899 108.005 108.800 0.174 0.000 2.421 199 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.216 199 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.216 199 G C 1.491 176.511 174.900 0.200 0.000 1.171 199 G CA 0.650 45.840 45.100 0.151 0.000 0.775 199 G HN 0.314 nan 8.290 nan 0.000 0.543 200 Y N 1.619 121.997 120.300 0.130 0.000 2.165 200 Y HA -0.121 4.427 4.550 -0.002 0.000 0.286 200 Y C 2.819 178.852 175.900 0.221 0.000 1.155 200 Y CA 2.067 60.254 58.100 0.144 0.000 1.164 200 Y CB 0.136 38.616 38.460 0.033 0.000 0.978 200 Y HN 0.171 nan 8.280 nan 0.000 0.513 201 E N 0.175 120.521 120.200 0.244 0.000 2.072 201 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 201 E C 2.284 178.916 176.600 0.053 0.000 0.985 201 E CA 1.071 57.566 56.400 0.158 0.000 0.801 201 E CB -0.526 29.309 29.700 0.226 0.000 0.750 201 E HN 0.488 nan 8.360 nan 0.000 0.452 202 R N 0.555 121.086 120.500 0.052 0.000 2.119 202 R HA -0.126 4.213 4.340 -0.002 0.000 0.246 202 R C 2.091 178.372 176.300 -0.032 0.000 1.146 202 R CA 1.321 57.425 56.100 0.006 0.000 0.962 202 R CB -0.134 30.174 30.300 0.014 0.000 0.863 202 R HN 0.153 nan 8.270 nan 0.000 0.442 203 L N -1.979 119.219 121.223 -0.042 0.000 2.590 203 L HA 0.109 4.448 4.340 -0.002 0.000 0.227 203 L C 0.996 177.621 176.870 -0.408 0.000 1.099 203 L CA 0.279 55.017 54.840 -0.170 0.000 0.872 203 L CB 0.312 42.292 42.059 -0.131 0.000 1.088 203 L HN 0.237 nan 8.230 nan 0.000 0.479 204 H N -3.103 115.789 119.070 -0.296 0.000 3.400 204 H HA 0.166 4.720 4.556 -0.002 0.000 0.251 204 H C 0.666 175.893 175.328 -0.168 0.000 1.040 204 H CA -0.414 55.435 56.048 -0.332 0.000 1.175 204 H CB 0.481 29.786 29.762 -0.761 0.000 1.487 204 H HN -0.031 nan 8.280 nan 0.000 0.505 205 N N 3.645 122.352 118.700 0.012 0.000 2.438 205 N HA -0.026 4.713 4.740 -0.002 0.000 0.267 205 N C -1.714 173.823 175.510 0.045 0.000 1.222 205 N CA -1.132 51.975 53.050 0.096 0.000 0.930 205 N CB 1.223 39.796 38.487 0.144 0.000 1.083 205 N HN 0.155 nan 8.380 nan 0.000 0.476 206 P HA -0.082 nan 4.420 nan 0.000 0.225 206 P C 0.737 177.878 177.300 -0.266 0.000 1.148 206 P CA 1.054 64.041 63.100 -0.188 0.000 0.779 206 P CB -0.030 31.482 31.700 -0.314 0.000 0.780 207 F N -0.795 119.178 119.950 0.039 0.000 2.789 207 F HA 0.151 4.678 4.527 -0.000 0.000 0.300 207 F C 1.918 177.727 175.800 0.016 0.000 1.132 207 F CA 0.577 58.611 58.000 0.057 0.000 1.404 207 F CB -0.312 38.740 39.000 0.087 0.000 1.114 207 F HN -0.227 nan 8.300 nan 0.000 0.584 208 L N 0.102 121.396 121.223 0.118 0.000 2.965 208 L HA 0.219 4.558 4.340 -0.002 0.000 0.254 208 L C -0.188 176.681 176.870 -0.002 0.000 1.220 208 L CA -0.059 54.806 54.840 0.042 0.000 1.023 208 L CB -0.095 41.975 42.059 0.020 0.000 1.355 208 L HN -0.095 nan 8.230 nan 0.000 0.545 209 Q N 2.178 121.971 119.800 -0.013 0.000 2.400 209 Q HA 0.439 4.778 4.340 -0.002 0.000 0.255 209 Q C -0.674 175.310 176.000 -0.027 0.000 1.008 209 Q CA -0.162 55.618 55.803 -0.037 0.000 0.841 209 Q CB 1.574 30.274 28.738 -0.063 0.000 1.220 209 Q HN 0.472 nan 8.270 nan 0.000 0.474 210 D N 0.000 120.384 120.400 -0.026 0.000 6.856 210 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 210 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 210 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 210 D HN 0.000 nan 8.370 nan 0.000 0.683