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 2fhh_1_I DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.601 174.600 0.002 0.000 1.055 8 S CA 0.000 58.201 58.200 0.002 0.000 1.107 8 S CB 0.000 63.203 63.200 0.004 0.000 0.593 9 P HA -0.276 nan 4.420 nan 0.000 0.222 9 P C 1.439 178.745 177.300 0.010 0.000 1.157 9 P CA 1.884 64.984 63.100 0.001 0.000 0.905 9 P CB 0.175 31.877 31.700 0.004 0.000 0.792 10 E N -0.562 119.648 120.200 0.017 0.000 2.028 10 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 10 E C 2.341 178.961 176.600 0.033 0.000 0.988 10 E CA 0.895 57.312 56.400 0.029 0.000 0.799 10 E CB -0.302 29.414 29.700 0.026 0.000 0.755 10 E HN 0.202 nan 8.360 nan 0.000 0.447 11 Q N -0.161 119.653 119.800 0.024 0.000 2.167 11 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 11 Q C 1.994 178.006 176.000 0.020 0.000 0.970 11 Q CA 1.149 56.966 55.803 0.024 0.000 0.855 11 Q CB -0.105 28.642 28.738 0.016 0.000 0.911 11 Q HN 0.333 nan 8.270 nan 0.000 0.438 12 A N 0.785 123.609 122.820 0.006 0.000 1.883 12 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 12 A C 1.996 179.567 177.584 -0.021 0.000 1.186 12 A CA 1.588 53.617 52.037 -0.014 0.000 0.624 12 A CB -0.506 18.477 19.000 -0.029 0.000 0.822 12 A HN 0.392 nan 8.150 nan 0.000 0.444 13 M N -0.994 118.607 119.600 0.002 0.000 2.267 13 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 13 M C 2.106 178.495 176.300 0.148 0.000 1.063 13 M CA 1.395 56.722 55.300 0.045 0.000 1.090 13 M CB -1.183 31.493 32.600 0.126 0.000 1.392 13 M HN 0.500 nan 8.290 nan 0.000 0.422 14 R N -0.030 120.535 120.500 0.108 0.000 2.119 14 R HA -0.075 4.265 4.340 -0.000 0.000 0.222 14 R C 1.993 178.354 176.300 0.101 0.000 1.088 14 R CA 0.916 57.088 56.100 0.120 0.000 0.984 14 R CB 0.150 30.498 30.300 0.080 0.000 0.884 14 R HN 0.431 nan 8.270 nan 0.000 0.447 15 E N -0.089 120.145 120.200 0.057 0.000 2.072 15 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 15 E C 2.017 178.640 176.600 0.039 0.000 0.985 15 E CA 0.755 57.176 56.400 0.035 0.000 0.801 15 E CB 0.124 29.829 29.700 0.008 0.000 0.750 15 E HN 0.247 nan 8.360 nan 0.000 0.452 16 R N 0.688 121.204 120.500 0.026 0.000 2.080 16 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 16 R C 2.471 178.908 176.300 0.229 0.000 1.137 16 R CA 1.151 57.260 56.100 0.014 0.000 0.943 16 R CB -1.056 29.061 30.300 -0.306 0.000 0.846 16 R HN 0.062 nan 8.270 nan 0.000 0.431 17 S N 1.492 117.445 115.700 0.423 0.000 2.359 17 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 17 S C 1.823 176.476 174.600 0.089 0.000 1.039 17 S CA 1.218 59.688 58.200 0.450 0.000 1.042 17 S CB -0.214 63.244 63.200 0.430 0.000 0.915 17 S HN 0.317 nan 8.310 nan 0.000 0.439 18 E N 1.116 121.366 120.200 0.083 0.000 2.033 18 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 18 E C 2.150 178.728 176.600 -0.037 0.000 1.011 18 E CA 1.058 57.469 56.400 0.018 0.000 0.815 18 E CB -0.541 29.178 29.700 0.031 0.000 0.755 18 E HN 0.446 nan 8.360 nan 0.000 0.451 19 L N 0.466 121.675 121.223 -0.022 0.000 1.997 19 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 19 L C 2.410 179.228 176.870 -0.086 0.000 1.074 19 L CA 2.167 56.986 54.840 -0.035 0.000 0.763 19 L CB -0.363 41.689 42.059 -0.012 0.000 0.890 19 L HN 0.110 nan 8.230 nan 0.000 0.434 20 A N -0.367 122.359 122.820 -0.158 0.000 1.858 20 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 20 A C 2.437 179.784 177.584 -0.394 0.000 1.190 20 A CA 1.706 53.560 52.037 -0.304 0.000 0.617 20 A CB -0.763 17.919 19.000 -0.530 0.000 0.827 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 R N 0.203 120.410 120.500 -0.488 0.000 2.105 21 R HA -0.134 4.205 4.340 -0.000 0.000 0.239 21 R C 2.003 178.239 176.300 -0.106 0.000 1.135 21 R CA 1.894 57.829 56.100 -0.275 0.000 0.967 21 R CB -0.361 29.861 30.300 -0.130 0.000 0.861 21 R HN 0.615 nan 8.270 nan 0.000 0.442 22 K N -1.132 119.217 120.400 -0.084 0.000 2.002 22 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 22 K C 2.103 178.686 176.600 -0.029 0.000 1.048 22 K CA 1.389 57.653 56.287 -0.038 0.000 0.930 22 K CB -0.456 32.027 32.500 -0.027 0.000 0.714 22 K HN 0.301 nan 8.250 nan 0.000 0.438 23 G N 2.225 111.001 108.800 -0.040 0.000 2.469 23 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 23 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 23 G C 1.475 176.377 174.900 0.004 0.000 1.150 23 G CA 0.964 46.055 45.100 -0.016 0.000 0.763 23 G HN 0.126 nan 8.290 nan 0.000 0.561 24 I N 1.614 122.179 120.570 -0.008 0.000 2.226 24 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 24 I C 3.225 179.360 176.117 0.029 0.000 1.100 24 I CA 1.345 62.660 61.300 0.026 0.000 1.374 24 I CB -1.498 36.522 38.000 0.033 0.000 1.057 24 I HN 0.256 nan 8.210 nan 0.000 0.413 25 A N 2.280 125.109 122.820 0.015 0.000 1.858 25 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 25 A C 2.509 180.106 177.584 0.022 0.000 1.190 25 A CA 2.035 54.084 52.037 0.019 0.000 0.617 25 A CB -0.807 18.201 19.000 0.013 0.000 0.827 25 A HN 0.546 nan 8.150 nan 0.000 0.443 26 R N -0.103 120.408 120.500 0.019 0.000 2.285 26 R HA 0.222 4.562 4.340 -0.000 0.000 0.213 26 R C 0.869 177.188 176.300 0.032 0.000 1.068 26 R CA 0.786 56.899 56.100 0.021 0.000 1.004 26 R CB -0.490 29.819 30.300 0.015 0.000 0.873 26 R HN 0.406 nan 8.270 nan 0.000 0.467 27 A N 1.676 124.522 122.820 0.044 0.000 2.313 27 A HA 0.281 4.601 4.320 -0.000 0.000 0.261 27 A C -0.351 177.268 177.584 0.059 0.000 1.090 27 A CA -0.614 51.462 52.037 0.065 0.000 0.807 27 A CB 0.489 19.545 19.000 0.093 0.000 1.055 27 A HN 0.334 nan 8.150 nan 0.000 0.492 28 K N 0.201 120.643 120.400 0.071 0.000 2.143 28 K HA 0.338 4.658 4.320 -0.000 0.000 0.239 28 K C -0.186 176.444 176.600 0.050 0.000 1.048 28 K CA 0.014 56.336 56.287 0.058 0.000 0.867 28 K CB 0.206 32.746 32.500 0.067 0.000 1.088 28 K HN 0.559 nan 8.250 nan 0.000 0.510 29 S N 0.287 116.011 115.700 0.039 0.000 2.509 29 S HA 0.444 4.914 4.470 -0.000 0.000 0.297 29 S C -0.762 173.855 174.600 0.028 0.000 1.118 29 S CA -0.901 57.317 58.200 0.030 0.000 1.074 29 S CB 1.551 64.766 63.200 0.026 0.000 1.038 29 S HN 0.278 nan 8.310 nan 0.000 0.498 30 V N 2.833 122.759 119.914 0.020 0.000 2.709 30 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 30 V C -0.780 175.339 176.094 0.042 0.000 1.062 30 V CA -0.609 61.704 62.300 0.022 0.000 0.901 30 V CB 2.016 33.824 31.823 -0.025 0.000 1.003 30 V HN 0.647 nan 8.190 nan 0.000 0.425 31 V N 2.757 122.713 119.914 0.071 0.000 2.760 31 V HA 0.923 5.043 4.120 -0.000 0.000 0.309 31 V C -0.160 176.009 176.094 0.124 0.000 1.077 31 V CA -0.339 62.012 62.300 0.084 0.000 0.910 31 V CB 2.116 33.969 31.823 0.050 0.000 1.008 31 V HN 1.096 nan 8.190 nan 0.000 0.424 32 A N 5.010 127.905 122.820 0.125 0.000 2.401 32 A HA 1.048 5.368 4.320 -0.000 0.000 0.310 32 A C -1.390 176.228 177.584 0.057 0.000 1.075 32 A CA -0.518 51.554 52.037 0.058 0.000 0.746 32 A CB 1.705 20.773 19.000 0.114 0.000 1.277 32 A HN 1.315 nan 8.150 nan 0.000 0.425 33 L N -1.228 119.998 121.223 0.005 0.000 2.518 33 L HA 0.932 5.272 4.340 -0.000 0.000 0.257 33 L C -0.198 176.764 176.870 0.153 0.000 0.980 33 L CA -0.841 54.085 54.840 0.144 0.000 0.837 33 L CB 1.208 43.413 42.059 0.243 0.000 1.410 33 L HN 1.048 nan 8.230 nan 0.000 0.410 34 A N 1.297 124.278 122.820 0.269 0.000 2.366 34 A HA 0.724 5.044 4.320 -0.000 0.000 0.272 34 A C -0.843 176.924 177.584 0.304 0.000 1.135 34 A CA -0.016 52.170 52.037 0.249 0.000 0.804 34 A CB -0.120 19.011 19.000 0.218 0.000 1.064 34 A HN 1.230 nan 8.150 nan 0.000 0.499 35 Y N -0.828 119.480 120.300 0.013 0.000 2.677 35 Y HA 0.621 5.170 4.550 -0.000 0.000 0.334 35 Y C 0.984 176.858 175.900 -0.043 0.000 1.154 35 Y CA -0.500 57.573 58.100 -0.046 0.000 1.070 35 Y CB 0.887 39.311 38.460 -0.059 0.000 1.294 35 Y HN 0.726 nan 8.280 nan 0.000 0.475 36 A N 1.279 123.921 122.820 -0.297 0.000 1.896 36 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 36 A C 1.972 179.162 177.584 -0.657 0.000 1.206 36 A CA 2.793 54.610 52.037 -0.367 0.000 0.647 36 A CB -1.816 17.096 19.000 -0.146 0.000 0.828 36 A HN 1.325 nan 8.150 nan 0.000 0.455 37 G N -2.839 105.164 108.800 -1.328 0.000 2.650 37 G HA2 0.385 4.345 3.960 -0.000 0.000 0.214 37 G HA3 0.385 4.345 3.960 -0.000 0.000 0.214 37 G C 0.924 175.398 174.900 -0.710 0.000 1.136 37 G CA 1.087 45.663 45.100 -0.872 0.000 0.789 37 G HN 1.562 nan 8.290 nan 0.000 0.536 38 G N -1.526 106.699 108.800 -0.958 0.000 1.884 38 G HA2 0.158 4.118 3.960 -0.000 0.000 0.053 38 G HA3 0.158 4.118 3.960 -0.000 0.000 0.053 38 G C -1.206 173.669 174.900 -0.043 0.000 0.780 38 G CA 0.131 45.065 45.100 -0.277 0.000 1.118 38 G HN 0.647 nan 8.290 nan 0.000 0.344 39 V N 1.112 121.118 119.914 0.154 0.000 2.760 39 V HA 0.722 4.841 4.120 -0.000 0.000 0.309 39 V C -1.000 175.049 176.094 -0.076 0.000 1.077 39 V CA -0.548 61.778 62.300 0.044 0.000 0.910 39 V CB 1.749 33.474 31.823 -0.163 0.000 1.008 39 V HN 0.928 nan 8.190 nan 0.000 0.424 40 L N 4.875 125.974 121.223 -0.207 0.000 2.307 40 L HA 0.726 5.066 4.340 -0.000 0.000 0.284 40 L C -1.360 175.274 176.870 -0.394 0.000 1.023 40 L CA 0.242 54.903 54.840 -0.299 0.000 0.810 40 L CB 1.104 42.980 42.059 -0.304 0.000 1.231 40 L HN 0.450 nan 8.230 nan 0.000 0.423 41 F N 5.085 125.052 119.950 0.027 0.000 2.402 41 F HA 0.644 5.171 4.527 -0.000 0.000 0.355 41 F C -0.249 175.559 175.800 0.013 0.000 1.123 41 F CA -0.685 57.340 58.000 0.042 0.000 1.021 41 F CB 1.835 40.892 39.000 0.094 0.000 1.160 41 F HN 0.126 nan 8.300 nan 0.000 0.451 42 V N 2.999 123.025 119.914 0.187 0.000 2.569 42 V HA 0.880 5.000 4.120 -0.000 0.000 0.301 42 V C -0.721 175.428 176.094 0.092 0.000 1.044 42 V CA -0.786 61.574 62.300 0.099 0.000 0.874 42 V CB 1.648 33.492 31.823 0.036 0.000 1.002 42 V HN 0.883 nan 8.190 nan 0.000 0.424 43 A N 3.814 126.681 122.820 0.078 0.000 2.520 43 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 43 A C -0.547 177.070 177.584 0.054 0.000 1.051 43 A CA -0.776 51.297 52.037 0.061 0.000 0.690 43 A CB 1.362 20.398 19.000 0.060 0.000 1.281 43 A HN 0.934 nan 8.150 nan 0.000 0.402 44 E N 1.631 121.858 120.200 0.045 0.000 2.257 44 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 44 E C -0.627 176.005 176.600 0.053 0.000 1.049 44 E CA -0.486 55.939 56.400 0.042 0.000 0.876 44 E CB 0.746 30.465 29.700 0.032 0.000 1.035 44 E HN 0.395 nan 8.360 nan 0.000 0.419 45 N N 4.499 123.229 118.700 0.051 0.000 2.599 45 N HA 0.150 4.889 4.740 -0.000 0.000 0.283 45 N C -2.248 173.284 175.510 0.037 0.000 1.160 45 N CA -2.121 50.963 53.050 0.057 0.000 0.869 45 N CB 1.653 40.188 38.487 0.080 0.000 1.448 45 N HN 0.227 nan 8.380 nan 0.000 0.535 46 P HA -0.048 nan 4.420 nan 0.000 0.219 46 P C 0.538 177.841 177.300 0.005 0.000 1.150 46 P CA 0.490 63.597 63.100 0.013 0.000 0.814 46 P CB 0.257 31.961 31.700 0.007 0.000 0.787 47 S N 0.348 116.046 115.700 -0.002 0.000 2.558 47 S HA -0.001 4.468 4.470 -0.000 0.000 0.288 47 S C 1.575 176.173 174.600 -0.003 0.000 1.318 47 S CA -0.338 57.850 58.200 -0.020 0.000 1.056 47 S CB 0.470 63.637 63.200 -0.055 0.000 0.853 47 S HN 0.198 nan 8.310 nan 0.000 0.505 48 R N 1.999 122.494 120.500 -0.008 0.000 2.173 48 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 48 R C 1.550 177.859 176.300 0.014 0.000 1.035 48 R CA 1.309 57.413 56.100 0.007 0.000 1.004 48 R CB -0.293 30.010 30.300 0.004 0.000 0.917 48 R HN 0.608 nan 8.270 nan 0.000 0.462 49 S N 0.560 116.257 115.700 -0.005 0.000 2.665 49 S HA 0.240 4.709 4.470 -0.000 0.000 0.240 49 S C 0.736 175.338 174.600 0.003 0.000 1.081 49 S CA -0.611 57.592 58.200 0.005 0.000 0.887 49 S CB -0.006 63.189 63.200 -0.009 0.000 0.805 49 S HN 0.129 nan 8.310 nan 0.000 0.486 50 L N 3.086 124.259 121.223 -0.083 0.000 2.462 50 L HA 0.331 4.671 4.340 -0.000 0.000 0.283 50 L C -0.219 176.701 176.870 0.083 0.000 1.166 50 L CA -0.124 54.603 54.840 -0.187 0.000 0.964 50 L CB -0.474 41.218 42.059 -0.611 0.000 1.294 50 L HN 0.247 nan 8.230 nan 0.000 0.449 51 Q N 2.092 122.055 119.800 0.271 0.000 2.230 51 Q HA 0.248 4.588 4.340 -0.000 0.000 0.248 51 Q C 0.389 176.664 176.000 0.458 0.000 0.915 51 Q CA -0.391 55.592 55.803 0.299 0.000 0.900 51 Q CB 1.894 30.773 28.738 0.234 0.000 1.229 51 Q HN 0.379 nan 8.270 nan 0.000 0.439 52 K N 1.031 121.629 120.400 0.330 0.000 2.354 52 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 52 K C -0.169 176.485 176.600 0.091 0.000 1.038 52 K CA 0.362 56.794 56.287 0.242 0.000 1.052 52 K CB 0.630 33.198 32.500 0.114 0.000 0.861 52 K HN 0.473 nan 8.250 nan 0.000 0.535 53 I N 0.179 120.834 120.570 0.141 0.000 2.498 53 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 53 I C -0.575 175.640 176.117 0.164 0.000 1.032 53 I CA -0.735 60.605 61.300 0.066 0.000 1.073 53 I CB 2.170 40.186 38.000 0.027 0.000 1.251 53 I HN -0.180 nan 8.210 nan 0.000 0.426 54 S N 3.918 119.666 115.700 0.079 0.000 2.607 54 S HA 0.387 4.857 4.470 -0.000 0.000 0.273 54 S C -1.159 173.120 174.600 -0.536 0.000 1.148 54 S CA -0.675 57.451 58.200 -0.122 0.000 0.833 54 S CB 1.892 65.049 63.200 -0.072 0.000 1.130 54 S HN 0.683 nan 8.310 nan 0.000 0.470 55 E N 1.471 121.075 120.200 -0.995 0.000 2.366 55 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 55 E C 0.061 176.490 176.600 -0.285 0.000 1.051 55 E CA -0.237 55.631 56.400 -0.887 0.000 0.884 55 E CB 0.657 29.843 29.700 -0.857 0.000 1.006 55 E HN 0.638 nan 8.360 nan 0.000 0.417 56 L N 2.670 123.848 121.223 -0.074 0.000 2.777 56 L HA 0.288 4.628 4.340 -0.000 0.000 0.172 56 L C 0.005 176.989 176.870 0.191 0.000 1.179 56 L CA -0.179 54.710 54.840 0.081 0.000 0.859 56 L CB 0.246 42.417 42.059 0.187 0.000 1.269 56 L HN 0.543 nan 8.230 nan 0.000 0.511 57 Y N -0.238 120.096 120.300 0.057 0.000 2.669 57 Y HA 0.187 4.737 4.550 -0.000 0.000 0.335 57 Y C 0.592 176.556 175.900 0.107 0.000 1.116 57 Y CA -1.075 57.070 58.100 0.076 0.000 1.081 57 Y CB 1.038 39.556 38.460 0.097 0.000 1.297 57 Y HN 0.044 nan 8.280 nan 0.000 0.484 58 D N 0.415 120.727 120.400 -0.147 0.000 2.968 58 D HA -0.264 4.376 4.640 -0.000 0.000 0.215 58 D C 0.962 177.367 176.300 0.175 0.000 1.086 58 D CA 2.188 56.194 54.000 0.011 0.000 0.891 58 D CB 0.104 40.955 40.800 0.085 0.000 1.019 58 D HN 0.419 nan 8.370 nan 0.000 0.494 59 R N -0.647 120.002 120.500 0.249 0.000 2.577 59 R HA 0.338 4.678 4.340 -0.000 0.000 0.344 59 R C -0.210 176.228 176.300 0.230 0.000 1.037 59 R CA -0.160 56.072 56.100 0.220 0.000 1.102 59 R CB 0.745 31.133 30.300 0.147 0.000 1.313 59 R HN 0.109 nan 8.270 nan 0.000 0.561 60 V N -0.017 120.055 119.914 0.263 0.000 2.680 60 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 60 V C -0.514 175.744 176.094 0.273 0.000 1.052 60 V CA -0.674 61.789 62.300 0.272 0.000 0.908 60 V CB 2.090 34.067 31.823 0.256 0.000 1.001 60 V HN 0.374 nan 8.190 nan 0.000 0.431 61 G N 3.668 112.660 108.800 0.319 0.000 2.619 61 G HA2 0.682 4.642 3.960 -0.000 0.000 0.296 61 G HA3 0.682 4.642 3.960 -0.000 0.000 0.296 61 G C -2.016 172.982 174.900 0.164 0.000 1.334 61 G CA -0.591 44.661 45.100 0.255 0.000 0.934 61 G HN 0.653 nan 8.290 nan 0.000 0.476 62 F N 1.084 120.906 119.950 -0.213 0.000 2.520 62 F HA 0.797 5.323 4.527 -0.001 0.000 0.322 62 F C -0.137 175.403 175.800 -0.434 0.000 1.103 62 F CA -0.676 57.189 58.000 -0.225 0.000 0.926 62 F CB 2.209 41.131 39.000 -0.129 0.000 1.154 62 F HN 0.781 nan 8.300 nan 0.000 0.453 63 A N 4.067 126.295 122.820 -0.987 0.000 2.517 63 A HA 0.921 5.241 4.320 -0.000 0.000 0.297 63 A C -1.855 175.169 177.584 -0.933 0.000 1.050 63 A CA -0.106 51.482 52.037 -0.749 0.000 0.694 63 A CB 1.126 19.843 19.000 -0.473 0.000 1.277 63 A HN 1.628 nan 8.150 nan 0.000 0.400 64 A N 0.559 122.886 122.820 -0.823 0.000 2.549 64 A HA 0.966 5.286 4.320 -0.000 0.000 0.297 64 A C -0.393 176.703 177.584 -0.813 0.000 1.061 64 A CA 0.059 51.579 52.037 -0.862 0.000 0.690 64 A CB 1.302 19.692 19.000 -1.016 0.000 1.287 64 A HN 2.540 nan 8.150 nan 0.000 0.402 65 A N 0.266 122.830 122.820 -0.426 0.000 2.355 65 A HA 1.021 5.341 4.320 -0.000 0.000 0.324 65 A C 0.512 178.156 177.584 0.100 0.000 1.117 65 A CA 0.229 52.179 52.037 -0.145 0.000 0.785 65 A CB 1.179 20.154 19.000 -0.041 0.000 1.254 65 A HN 2.884 nan 8.150 nan 0.000 0.453 66 G N 0.368 109.359 108.800 0.319 0.000 2.270 66 G HA2 0.092 4.052 3.960 -0.000 0.000 0.268 66 G HA3 0.092 4.052 3.960 -0.000 0.000 0.268 66 G C -0.537 174.562 174.900 0.330 0.000 1.312 66 G CA -0.365 44.921 45.100 0.310 0.000 1.050 66 G HN 0.845 nan 8.290 nan 0.000 0.474 67 K N 0.651 121.133 120.400 0.137 0.000 2.382 67 K HA 0.337 4.657 4.320 -0.000 0.000 0.286 67 K C 1.344 177.769 176.600 -0.291 0.000 1.062 67 K CA -0.083 56.187 56.287 -0.029 0.000 1.000 67 K CB -0.031 32.419 32.500 -0.083 0.000 0.954 67 K HN 0.461 nan 8.250 nan 0.000 0.470 68 F N 5.784 125.430 119.950 -0.507 0.000 2.027 68 F HA -0.406 4.121 4.527 -0.001 0.000 0.297 68 F C 2.077 177.390 175.800 -0.811 0.000 1.129 68 F CA 2.530 59.935 58.000 -0.992 0.000 1.195 68 F CB -0.297 38.423 39.000 -0.467 0.000 0.960 68 F HN 0.787 nan 8.300 nan 0.000 0.485 69 N N 0.403 118.904 118.700 -0.332 0.000 2.247 69 N HA -0.268 4.472 4.740 -0.000 0.000 0.189 69 N C 1.484 176.731 175.510 -0.437 0.000 1.009 69 N CA 2.127 54.987 53.050 -0.316 0.000 0.872 69 N CB -0.835 37.589 38.487 -0.105 0.000 0.980 69 N HN 0.601 nan 8.380 nan 0.000 0.436 70 E N -0.002 119.892 120.200 -0.511 0.000 2.033 70 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 70 E C 1.855 178.303 176.600 -0.253 0.000 0.979 70 E CA 1.290 57.342 56.400 -0.579 0.000 0.802 70 E CB -0.278 28.888 29.700 -0.891 0.000 0.763 70 E HN 0.561 nan 8.360 nan 0.000 0.449 71 F N 1.177 121.028 119.950 -0.165 0.000 2.325 71 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 71 F C 1.670 177.386 175.800 -0.140 0.000 1.090 71 F CA 1.076 59.062 58.000 -0.024 0.000 1.392 71 F CB -0.786 38.258 39.000 0.073 0.000 1.053 71 F HN -0.089 nan 8.300 nan 0.000 0.521 72 D N 0.736 120.857 120.400 -0.465 0.000 2.144 72 D HA -0.245 4.395 4.640 -0.000 0.000 0.199 72 D C 2.003 178.156 176.300 -0.246 0.000 0.984 72 D CA 1.546 55.253 54.000 -0.488 0.000 0.834 72 D CB -0.416 39.738 40.800 -1.076 0.000 0.955 72 D HN 0.269 nan 8.370 nan 0.000 0.465 73 N N 0.037 118.634 118.700 -0.171 0.000 2.039 73 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 73 N C 1.989 177.533 175.510 0.057 0.000 1.044 73 N CA 1.251 54.286 53.050 -0.025 0.000 0.847 73 N CB -0.544 37.976 38.487 0.054 0.000 1.030 73 N HN 0.282 nan 8.380 nan 0.000 0.422 74 L N 0.548 121.870 121.223 0.165 0.000 2.043 74 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 74 L C 2.759 179.730 176.870 0.168 0.000 1.075 74 L CA 1.322 56.333 54.840 0.284 0.000 0.752 74 L CB -0.514 41.759 42.059 0.357 0.000 0.891 74 L HN 0.309 nan 8.230 nan 0.000 0.432 75 R N 0.610 120.978 120.500 -0.220 0.000 2.094 75 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 75 R C 2.486 178.627 176.300 -0.265 0.000 1.137 75 R CA 1.902 57.581 56.100 -0.702 0.000 0.943 75 R CB -0.164 29.591 30.300 -0.909 0.000 0.850 75 R HN 0.320 nan 8.270 nan 0.000 0.433 76 R N -0.607 119.805 120.500 -0.147 0.000 2.083 76 R HA -0.097 4.242 4.340 -0.000 0.000 0.237 76 R C 2.482 178.774 176.300 -0.013 0.000 1.137 76 R CA 1.375 57.434 56.100 -0.069 0.000 0.951 76 R CB -0.729 29.544 30.300 -0.046 0.000 0.851 76 R HN 0.438 nan 8.270 nan 0.000 0.434 77 G N 0.590 109.403 108.800 0.022 0.000 2.476 77 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 77 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 77 G C 1.544 176.457 174.900 0.023 0.000 1.164 77 G CA 1.015 46.136 45.100 0.034 0.000 0.768 77 G HN 0.470 nan 8.290 nan 0.000 0.560 78 G N 1.104 109.922 108.800 0.029 0.000 2.459 78 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.217 78 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.217 78 G C 1.801 176.760 174.900 0.099 0.000 1.183 78 G CA 0.959 46.073 45.100 0.022 0.000 0.776 78 G HN 0.439 nan 8.290 nan 0.000 0.552 79 I N 0.067 120.670 120.570 0.054 0.000 2.208 79 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 79 I C 3.038 179.199 176.117 0.072 0.000 1.097 79 I CA 1.140 62.477 61.300 0.061 0.000 1.363 79 I CB -0.179 37.823 38.000 0.003 0.000 1.051 79 I HN 0.125 nan 8.210 nan 0.000 0.413 80 Q N 0.154 119.988 119.800 0.057 0.000 2.030 80 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 80 Q C 2.233 178.274 176.000 0.067 0.000 0.986 80 Q CA 2.052 57.886 55.803 0.052 0.000 0.843 80 Q CB -0.563 28.202 28.738 0.045 0.000 0.904 80 Q HN 0.499 nan 8.270 nan 0.000 0.420 81 F N 0.802 120.718 119.950 -0.056 0.000 2.069 81 F HA -0.233 4.294 4.527 0.000 0.000 0.298 81 F C 2.134 177.889 175.800 -0.076 0.000 1.113 81 F CA 1.825 59.781 58.000 -0.074 0.000 1.214 81 F CB -0.540 38.383 39.000 -0.129 0.000 0.978 81 F HN 0.079 nan 8.300 nan 0.000 0.474 82 A N 0.243 123.047 122.820 -0.027 0.000 1.865 82 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 82 A C 2.090 179.494 177.584 -0.298 0.000 1.191 82 A CA 2.089 53.983 52.037 -0.237 0.000 0.623 82 A CB -1.277 17.716 19.000 -0.011 0.000 0.826 82 A HN 0.503 nan 8.150 nan 0.000 0.444 83 D N -0.494 119.911 120.400 0.008 0.000 2.133 83 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 83 D C 2.154 178.465 176.300 0.018 0.000 0.997 83 D CA 2.042 56.120 54.000 0.130 0.000 0.840 83 D CB -0.517 40.348 40.800 0.109 0.000 0.947 83 D HN 0.553 nan 8.370 nan 0.000 0.452 84 T N 0.622 115.128 114.554 -0.081 0.000 2.770 84 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 84 T C 1.996 176.624 174.700 -0.120 0.000 1.039 84 T CA 0.412 62.471 62.100 -0.068 0.000 1.142 84 T CB 0.048 68.858 68.868 -0.097 0.000 0.868 84 T HN -0.005 nan 8.240 nan 0.000 0.435 85 R N 1.274 121.582 120.500 -0.319 0.000 2.094 85 R HA -0.101 4.238 4.340 -0.000 0.000 0.239 85 R C 2.831 179.070 176.300 -0.102 0.000 1.137 85 R CA 2.084 58.004 56.100 -0.301 0.000 0.943 85 R CB -1.347 28.565 30.300 -0.647 0.000 0.850 85 R HN 0.537 nan 8.270 nan 0.000 0.433 86 G N -0.695 107.999 108.800 -0.177 0.000 2.440 86 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.218 86 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.218 86 G C 1.444 176.411 174.900 0.111 0.000 1.154 86 G CA 0.931 46.021 45.100 -0.018 0.000 0.767 86 G HN 0.450 nan 8.290 nan 0.000 0.552 87 Y N 1.902 122.182 120.300 -0.034 0.000 2.263 87 Y HA 0.178 4.728 4.550 -0.000 0.000 0.292 87 Y C 2.853 178.678 175.900 -0.125 0.000 1.130 87 Y CA 0.824 58.896 58.100 -0.048 0.000 1.179 87 Y CB -0.329 38.102 38.460 -0.048 0.000 0.998 87 Y HN 0.244 nan 8.280 nan 0.000 0.532 88 A N -1.083 121.590 122.820 -0.245 0.000 1.930 88 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 88 A C 1.180 178.339 177.584 -0.708 0.000 1.175 88 A CA 1.700 53.401 52.037 -0.560 0.000 0.627 88 A CB -0.679 17.910 19.000 -0.683 0.000 0.815 88 A HN 0.532 nan 8.150 nan 0.000 0.443 89 Y N -1.727 118.495 120.300 -0.131 0.000 2.844 89 Y HA 0.494 5.044 4.550 -0.000 0.000 0.130 89 Y C 0.352 176.204 175.900 -0.079 0.000 0.874 89 Y CA -0.182 57.857 58.100 -0.102 0.000 1.804 89 Y CB -0.067 38.340 38.460 -0.088 0.000 1.191 89 Y HN 0.260 nan 8.280 nan 0.000 0.336 90 D N -1.758 118.739 120.400 0.162 0.000 2.596 90 D HA 0.334 4.974 4.640 -0.000 0.000 0.234 90 D C 0.372 176.743 176.300 0.119 0.000 1.181 90 D CA -0.524 53.533 54.000 0.095 0.000 0.856 90 D CB 1.422 42.260 40.800 0.062 0.000 1.498 90 D HN 0.116 nan 8.370 nan 0.000 0.446 91 R N 0.753 121.354 120.500 0.169 0.000 2.119 91 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 91 R C 1.531 177.986 176.300 0.258 0.000 1.146 91 R CA 1.159 57.452 56.100 0.322 0.000 0.962 91 R CB -0.230 30.229 30.300 0.266 0.000 0.863 91 R HN 0.272 nan 8.270 nan 0.000 0.442 92 R N 1.117 121.687 120.500 0.118 0.000 2.328 92 R HA -0.056 4.284 4.340 -0.000 0.000 0.207 92 R C 0.696 177.059 176.300 0.104 0.000 1.056 92 R CA 0.988 57.126 56.100 0.064 0.000 1.016 92 R CB -0.009 30.256 30.300 -0.059 0.000 0.872 92 R HN 0.274 nan 8.270 nan 0.000 0.471 93 D N -0.719 119.718 120.400 0.062 0.000 2.349 93 D HA 0.033 4.673 4.640 -0.000 0.000 0.214 93 D C -0.402 175.878 176.300 -0.032 0.000 1.063 93 D CA 0.168 54.168 54.000 0.000 0.000 0.847 93 D CB 0.648 41.418 40.800 -0.050 0.000 0.933 93 D HN -0.040 nan 8.370 nan 0.000 0.513 94 V N 1.489 121.387 119.914 -0.026 0.000 2.509 94 V HA 0.164 4.284 4.120 -0.000 0.000 0.284 94 V C 1.479 177.602 176.094 0.049 0.000 1.047 94 V CA 0.023 62.272 62.300 -0.085 0.000 0.952 94 V CB 1.631 33.235 31.823 -0.365 0.000 0.988 94 V HN 0.150 nan 8.190 nan 0.000 0.469 95 T N -0.555 114.029 114.554 0.050 0.000 2.954 95 T HA 0.302 4.652 4.350 -0.000 0.000 0.252 95 T C 1.505 176.246 174.700 0.068 0.000 0.983 95 T CA 1.075 63.214 62.100 0.065 0.000 0.941 95 T CB 0.610 69.498 68.868 0.033 0.000 1.141 95 T HN 1.473 nan 8.240 nan 0.000 0.500 96 G N 2.253 111.091 108.800 0.063 0.000 2.412 96 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.252 96 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.252 96 G C 1.272 176.086 174.900 -0.143 0.000 1.038 96 G CA 0.746 45.879 45.100 0.055 0.000 0.628 96 G HN 0.604 nan 8.290 nan 0.000 0.531 97 R N 0.815 121.187 120.500 -0.214 0.000 2.075 97 R HA -0.023 4.316 4.340 -0.000 0.000 0.232 97 R C 2.591 178.709 176.300 -0.303 0.000 1.126 97 R CA 2.313 58.119 56.100 -0.490 0.000 0.963 97 R CB -0.542 29.621 30.300 -0.228 0.000 0.858 97 R HN 0.708 nan 8.270 nan 0.000 0.435 98 Q N 0.080 119.801 119.800 -0.130 0.000 2.030 98 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 98 Q C 2.276 178.174 176.000 -0.170 0.000 0.986 98 Q CA 1.750 57.510 55.803 -0.072 0.000 0.843 98 Q CB -0.171 28.625 28.738 0.097 0.000 0.904 98 Q HN 0.194 nan 8.270 nan 0.000 0.420 99 L N 0.274 121.429 121.223 -0.113 0.000 2.083 99 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 99 L C 2.342 179.120 176.870 -0.154 0.000 1.083 99 L CA 1.566 56.288 54.840 -0.197 0.000 0.752 99 L CB -0.689 41.383 42.059 0.022 0.000 0.899 99 L HN 0.196 nan 8.230 nan 0.000 0.433 100 A N -0.336 122.414 122.820 -0.116 0.000 1.908 100 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 100 A C 2.184 179.708 177.584 -0.100 0.000 1.181 100 A CA 1.997 53.985 52.037 -0.082 0.000 0.627 100 A CB -0.621 18.171 19.000 -0.347 0.000 0.818 100 A HN 0.493 nan 8.150 nan 0.000 0.445 101 N N 0.169 118.758 118.700 -0.186 0.000 2.058 101 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 101 N C 1.829 177.221 175.510 -0.196 0.000 1.037 101 N CA 1.718 54.670 53.050 -0.163 0.000 0.848 101 N CB -0.669 37.722 38.487 -0.159 0.000 1.021 101 N HN 0.245 nan 8.380 nan 0.000 0.422 102 V N 1.145 120.847 119.914 -0.354 0.000 2.282 102 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 102 V C 2.006 177.903 176.094 -0.330 0.000 1.057 102 V CA 1.583 63.589 62.300 -0.490 0.000 1.032 102 V CB -0.765 30.482 31.823 -0.961 0.000 0.645 102 V HN 0.233 nan 8.190 nan 0.000 0.447 103 Y N 0.448 120.648 120.300 -0.166 0.000 2.181 103 Y HA -0.129 4.420 4.550 -0.001 0.000 0.288 103 Y C 2.505 178.359 175.900 -0.076 0.000 1.146 103 Y CA 1.020 59.072 58.100 -0.080 0.000 1.164 103 Y CB -1.146 37.303 38.460 -0.020 0.000 0.982 103 Y HN 0.197 nan 8.280 nan 0.000 0.515 104 A N -0.601 122.259 122.820 0.066 0.000 1.933 104 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 104 A C 2.140 179.709 177.584 -0.025 0.000 1.175 104 A CA 1.776 53.814 52.037 0.001 0.000 0.628 104 A CB -0.614 18.368 19.000 -0.030 0.000 0.814 104 A HN 0.364 nan 8.150 nan 0.000 0.444 105 Q N -0.307 119.461 119.800 -0.053 0.000 2.020 105 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 105 Q C 2.208 178.180 176.000 -0.046 0.000 0.982 105 Q CA 2.502 58.269 55.803 -0.062 0.000 0.838 105 Q CB -0.969 27.709 28.738 -0.100 0.000 0.899 105 Q HN 0.635 nan 8.270 nan 0.000 0.423 106 T N 0.898 115.423 114.554 -0.048 0.000 2.643 106 T HA -0.130 4.219 4.350 -0.000 0.000 0.264 106 T C 1.849 176.522 174.700 -0.044 0.000 1.045 106 T CA 1.444 63.518 62.100 -0.044 0.000 1.155 106 T CB -0.480 68.376 68.868 -0.021 0.000 0.863 106 T HN 0.198 nan 8.240 nan 0.000 0.420 107 L N 0.780 121.999 121.223 -0.006 0.000 2.079 107 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 107 L C 2.971 179.859 176.870 0.029 0.000 1.081 107 L CA 1.334 56.172 54.840 -0.004 0.000 0.752 107 L CB -1.066 41.015 42.059 0.037 0.000 0.896 107 L HN 0.402 nan 8.230 nan 0.000 0.433 108 G N -0.639 108.167 108.800 0.010 0.000 2.459 108 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 108 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 108 G C 1.541 176.488 174.900 0.079 0.000 1.183 108 G CA 1.353 46.473 45.100 0.034 0.000 0.776 108 G HN 0.299 nan 8.290 nan 0.000 0.552 109 T N 1.413 115.983 114.554 0.027 0.000 2.684 109 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 109 T C 2.389 177.101 174.700 0.021 0.000 1.036 109 T CA 1.232 63.342 62.100 0.017 0.000 1.148 109 T CB -0.233 68.626 68.868 -0.015 0.000 0.863 109 T HN 0.228 nan 8.240 nan 0.000 0.436 110 I N 0.388 120.951 120.570 -0.012 0.000 2.151 110 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 110 I C 2.070 178.229 176.117 0.070 0.000 1.080 110 I CA 1.473 62.749 61.300 -0.040 0.000 1.339 110 I CB -0.387 37.476 38.000 -0.227 0.000 1.039 110 I HN 0.147 nan 8.210 nan 0.000 0.409 111 F N 0.905 120.854 119.950 -0.002 0.000 2.449 111 F HA -0.222 4.306 4.527 0.002 0.000 0.299 111 F C 2.037 177.860 175.800 0.038 0.000 1.092 111 F CA 1.642 59.673 58.000 0.052 0.000 1.446 111 F CB -0.194 38.848 39.000 0.071 0.000 1.084 111 F HN 0.001 nan 8.300 nan 0.000 0.567 112 T N -1.616 112.945 114.554 0.011 0.000 3.151 112 T HA 0.036 4.385 4.350 -0.000 0.000 0.239 112 T C 1.471 176.138 174.700 -0.055 0.000 0.979 112 T CA 0.513 62.581 62.100 -0.053 0.000 1.194 112 T CB 0.016 68.903 68.868 0.031 0.000 0.982 112 T HN -0.046 nan 8.240 nan 0.000 0.428 113 E N 1.406 121.593 120.200 -0.021 0.000 2.051 113 E HA 0.098 4.448 4.350 -0.000 0.000 0.189 113 E C 0.887 177.475 176.600 -0.020 0.000 0.979 113 E CA 0.677 57.065 56.400 -0.020 0.000 0.803 113 E CB -0.049 29.644 29.700 -0.011 0.000 0.761 113 E HN 0.351 nan 8.360 nan 0.000 0.451 114 Q N -0.006 119.786 119.800 -0.013 0.000 2.395 114 Q HA 0.086 4.426 4.340 -0.000 0.000 0.271 114 Q C 1.021 177.020 176.000 -0.002 0.000 1.026 114 Q CA 0.480 56.288 55.803 0.008 0.000 0.900 114 Q CB 1.115 29.876 28.738 0.038 0.000 1.266 114 Q HN 0.223 nan 8.270 nan 0.000 0.430 115 A N 3.738 126.564 122.820 0.009 0.000 1.851 115 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 115 A C 0.995 178.576 177.584 -0.004 0.000 1.195 115 A CA 1.534 53.569 52.037 -0.003 0.000 0.622 115 A CB 0.008 19.012 19.000 0.006 0.000 0.831 115 A HN 0.562 nan 8.150 nan 0.000 0.444 116 K N 0.738 121.157 120.400 0.031 0.000 2.206 116 K HA 0.374 4.694 4.320 -0.000 0.000 0.264 116 K C -3.088 173.579 176.600 0.112 0.000 0.967 116 K CA -2.331 53.983 56.287 0.045 0.000 0.844 116 K CB 1.613 34.139 32.500 0.044 0.000 1.099 116 K HN 0.125 nan 8.250 nan 0.000 0.441 117 P HA 0.075 nan 4.420 nan 0.000 0.274 117 P C -0.656 176.853 177.300 0.349 0.000 1.231 117 P CA -0.311 62.935 63.100 0.245 0.000 0.790 117 P CB 0.315 32.200 31.700 0.308 0.000 0.951 118 Y N 0.543 120.939 120.300 0.160 0.000 2.526 118 Y HA 0.018 4.567 4.550 -0.001 0.000 0.330 118 Y C 1.372 177.349 175.900 0.128 0.000 1.156 118 Y CA 0.135 58.313 58.100 0.130 0.000 1.419 118 Y CB -0.121 38.424 38.460 0.141 0.000 1.250 118 Y HN 0.390 nan 8.280 nan 0.000 0.540 119 E N 3.264 123.551 120.200 0.145 0.000 2.028 119 E HA 0.343 4.693 4.350 -0.000 0.000 0.275 119 E C -0.885 175.796 176.600 0.135 0.000 1.171 119 E CA -0.320 56.131 56.400 0.085 0.000 1.186 119 E CB 0.021 29.734 29.700 0.021 0.000 1.256 119 E HN 0.404 nan 8.360 nan 0.000 0.474 120 V N -1.396 118.644 119.914 0.210 0.000 3.114 120 V HA 0.622 4.742 4.120 -0.000 0.000 0.308 120 V C -0.781 175.418 176.094 0.176 0.000 1.168 120 V CA -1.055 61.382 62.300 0.228 0.000 1.015 120 V CB 2.386 34.391 31.823 0.302 0.000 1.050 120 V HN 0.302 nan 8.190 nan 0.000 0.433 121 E N 1.308 121.553 120.200 0.076 0.000 2.304 121 E HA 0.670 5.019 4.350 -0.000 0.000 0.277 121 E C -2.189 174.332 176.600 -0.132 0.000 0.898 121 E CA -0.686 55.720 56.400 0.011 0.000 0.764 121 E CB 2.219 31.939 29.700 0.033 0.000 1.216 121 E HN 0.725 nan 8.360 nan 0.000 0.419 122 L N 2.589 123.707 121.223 -0.175 0.000 2.322 122 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 122 L C -0.911 175.788 176.870 -0.286 0.000 1.012 122 L CA -0.697 53.927 54.840 -0.361 0.000 0.815 122 L CB 1.919 43.728 42.059 -0.418 0.000 1.295 122 L HN 0.684 nan 8.230 nan 0.000 0.438 123 C N 2.097 121.159 119.300 -0.397 0.000 2.432 123 C HA 0.787 5.247 4.460 -0.000 0.000 0.334 123 C C -0.909 174.006 174.990 -0.125 0.000 1.155 123 C CA -0.522 58.397 59.018 -0.165 0.000 1.335 123 C CB 0.626 28.329 27.740 -0.063 0.000 1.964 123 C HN 0.492 nan 8.230 nan 0.000 0.444 124 V N 5.516 125.477 119.914 0.079 0.000 2.417 124 V HA 0.843 4.963 4.120 -0.000 0.000 0.291 124 V C 0.430 176.721 176.094 0.329 0.000 1.024 124 V CA -0.117 62.304 62.300 0.202 0.000 0.861 124 V CB 1.404 33.365 31.823 0.231 0.000 0.985 124 V HN 1.107 nan 8.190 nan 0.000 0.436 125 A N 4.047 127.089 122.820 0.371 0.000 2.356 125 A HA 0.834 5.153 4.320 -0.000 0.000 0.310 125 A C -0.673 177.105 177.584 0.323 0.000 1.075 125 A CA -0.606 51.650 52.037 0.365 0.000 0.746 125 A CB 1.538 20.794 19.000 0.426 0.000 1.221 125 A HN 0.871 nan 8.150 nan 0.000 0.443 126 E N 1.172 121.521 120.200 0.249 0.000 2.256 126 E HA 0.666 5.015 4.350 -0.000 0.000 0.267 126 E C -1.934 174.737 176.600 0.118 0.000 0.892 126 E CA -0.660 55.853 56.400 0.189 0.000 0.775 126 E CB 2.196 32.001 29.700 0.175 0.000 1.207 126 E HN 0.652 nan 8.360 nan 0.000 0.420 127 V N 3.441 123.406 119.914 0.086 0.000 2.612 127 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 127 V C -0.527 175.557 176.094 -0.018 0.000 1.059 127 V CA -0.105 62.217 62.300 0.036 0.000 0.886 127 V CB 1.251 33.105 31.823 0.051 0.000 1.007 127 V HN 1.047 nan 8.190 nan 0.000 0.426 128 A N 4.979 127.766 122.820 -0.055 0.000 2.617 128 A HA -0.066 4.254 4.320 -0.000 0.000 0.232 128 A C 0.270 177.819 177.584 -0.059 0.000 1.027 128 A CA 0.980 52.959 52.037 -0.096 0.000 0.806 128 A CB -0.568 18.408 19.000 -0.040 0.000 0.908 128 A HN 1.101 nan 8.150 nan 0.000 0.484 129 H N 0.157 119.281 119.070 0.089 0.000 2.871 129 H HA 0.141 4.697 4.556 -0.000 0.000 0.377 129 H C 1.043 176.443 175.328 0.121 0.000 1.307 129 H CA 0.860 56.979 56.048 0.119 0.000 1.449 129 H CB 0.095 29.927 29.762 0.117 0.000 1.452 129 H HN 0.759 nan 8.280 nan 0.000 0.619 130 Y N 1.286 121.696 120.300 0.183 0.000 1.885 130 Y HA -0.336 4.214 4.550 -0.000 0.000 0.233 130 Y C 2.464 178.408 175.900 0.074 0.000 1.104 130 Y CA 2.319 60.479 58.100 0.100 0.000 1.045 130 Y CB -0.988 37.519 38.460 0.078 0.000 0.906 130 Y HN 0.731 nan 8.280 nan 0.000 0.508 131 G N 0.019 108.800 108.800 -0.032 0.000 2.446 131 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 131 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 131 G C 0.642 175.487 174.900 -0.092 0.000 1.168 131 G CA 0.573 45.583 45.100 -0.151 0.000 0.771 131 G HN 0.555 nan 8.290 nan 0.000 0.551 132 E N 1.041 121.249 120.200 0.014 0.000 2.537 132 E HA 0.080 4.430 4.350 -0.000 0.000 0.269 132 E C -0.428 176.160 176.600 -0.021 0.000 1.038 132 E CA 0.793 57.208 56.400 0.024 0.000 0.977 132 E CB 0.244 30.001 29.700 0.096 0.000 0.973 132 E HN 0.261 nan 8.360 nan 0.000 0.456 133 T N 1.788 116.330 114.554 -0.019 0.000 2.847 133 T HA 0.607 4.957 4.350 -0.000 0.000 0.291 133 T C -0.673 174.015 174.700 -0.019 0.000 0.998 133 T CA -1.012 61.068 62.100 -0.034 0.000 0.967 133 T CB 1.527 70.370 68.868 -0.043 0.000 0.954 133 T HN 0.392 nan 8.240 nan 0.000 0.441 134 K N 1.128 121.514 120.400 -0.023 0.000 2.532 134 K HA 0.477 4.797 4.320 -0.000 0.000 0.265 134 K C -0.727 175.862 176.600 -0.019 0.000 0.948 134 K CA -0.885 55.394 56.287 -0.015 0.000 0.842 134 K CB 1.760 34.255 32.500 -0.008 0.000 1.392 134 K HN 0.364 nan 8.250 nan 0.000 0.436 135 R N 3.707 124.201 120.500 -0.010 0.000 2.446 135 R HA 0.119 4.459 4.340 -0.000 0.000 0.325 135 R C -2.098 174.198 176.300 -0.006 0.000 0.997 135 R CA -1.193 54.904 56.100 -0.005 0.000 1.010 135 R CB -0.149 30.152 30.300 0.002 0.000 0.946 135 R HN 0.523 nan 8.270 nan 0.000 0.422 136 P HA -0.044 nan 4.420 nan 0.000 0.264 136 P C -0.591 176.706 177.300 -0.006 0.000 1.179 136 P CA 0.398 63.499 63.100 0.002 0.000 0.763 136 P CB 0.618 32.318 31.700 0.000 0.000 0.806 137 E N 1.600 121.803 120.200 0.005 0.000 2.199 137 E HA 0.540 4.889 4.350 -0.000 0.000 0.269 137 E C -0.974 175.578 176.600 -0.080 0.000 0.899 137 E CA -0.707 55.654 56.400 -0.065 0.000 0.772 137 E CB 0.868 30.581 29.700 0.023 0.000 1.155 137 E HN 0.330 nan 8.360 nan 0.000 0.408 138 L N 3.757 124.814 121.223 -0.276 0.000 2.381 138 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 138 L C -1.339 175.290 176.870 -0.402 0.000 0.988 138 L CA -0.870 53.860 54.840 -0.183 0.000 0.824 138 L CB 1.070 43.057 42.059 -0.120 0.000 1.263 138 L HN 0.528 nan 8.230 nan 0.000 0.410 139 Y N 1.408 121.715 120.300 0.011 0.000 2.409 139 Y HA 0.606 5.156 4.550 -0.000 0.000 0.343 139 Y C -0.133 175.750 175.900 -0.028 0.000 0.973 139 Y CA -0.696 57.398 58.100 -0.010 0.000 1.064 139 Y CB 2.181 40.649 38.460 0.013 0.000 1.207 139 Y HN 0.486 nan 8.280 nan 0.000 0.452 140 R N 3.396 123.947 120.500 0.085 0.000 2.343 140 R HA 0.714 5.054 4.340 -0.000 0.000 0.320 140 R C -1.986 174.318 176.300 0.007 0.000 0.956 140 R CA -0.581 55.527 56.100 0.013 0.000 0.836 140 R CB 0.515 30.797 30.300 -0.030 0.000 1.151 140 R HN 0.693 nan 8.270 nan 0.000 0.450 141 I N 4.059 124.616 120.570 -0.022 0.000 2.362 141 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 141 I C 0.566 176.647 176.117 -0.059 0.000 0.994 141 I CA -0.395 60.885 61.300 -0.034 0.000 1.158 141 I CB 1.958 39.954 38.000 -0.008 0.000 1.315 141 I HN 0.688 nan 8.210 nan 0.000 0.451 142 T N 1.569 116.061 114.554 -0.103 0.000 2.824 142 T HA 0.244 4.594 4.350 -0.000 0.000 0.277 142 T C 1.281 175.896 174.700 -0.142 0.000 0.975 142 T CA -0.258 61.758 62.100 -0.140 0.000 0.966 142 T CB 0.454 69.135 68.868 -0.313 0.000 1.054 142 T HN 0.597 nan 8.240 nan 0.000 0.533 143 Y N 0.465 120.739 120.300 -0.045 0.000 2.256 143 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 143 Y C 1.811 177.643 175.900 -0.113 0.000 1.155 143 Y CA 1.380 59.477 58.100 -0.005 0.000 1.203 143 Y CB -0.947 37.547 38.460 0.056 0.000 0.980 143 Y HN 0.655 nan 8.280 nan 0.000 0.530 144 D N -0.327 119.588 120.400 -0.809 0.000 2.340 144 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 144 D C 1.729 177.742 176.300 -0.479 0.000 1.039 144 D CA 0.607 54.012 54.000 -0.992 0.000 0.866 144 D CB -0.011 39.845 40.800 -1.573 0.000 0.913 144 D HN 0.600 nan 8.370 nan 0.000 0.523 145 G N -0.245 108.382 108.800 -0.289 0.000 2.176 145 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.232 145 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.232 145 G C 0.237 175.046 174.900 -0.152 0.000 0.986 145 G CA 0.136 45.146 45.100 -0.150 0.000 0.643 145 G HN 0.396 nan 8.290 nan 0.000 0.522 146 S N 0.398 115.964 115.700 -0.223 0.000 2.576 146 S HA 0.638 5.108 4.470 -0.000 0.000 0.276 146 S C 0.113 174.645 174.600 -0.113 0.000 1.339 146 S CA 0.070 58.166 58.200 -0.172 0.000 1.039 146 S CB 1.778 64.846 63.200 -0.220 0.000 0.902 146 S HN 0.605 nan 8.310 nan 0.000 0.516 147 I N 1.679 122.207 120.570 -0.070 0.000 2.569 147 I HA 0.672 4.841 4.170 -0.000 0.000 0.290 147 I C -0.983 175.133 176.117 -0.002 0.000 1.088 147 I CA -0.518 60.770 61.300 -0.020 0.000 1.047 147 I CB 1.360 39.361 38.000 0.001 0.000 1.237 147 I HN 0.752 nan 8.210 nan 0.000 0.421 148 A N 5.758 128.587 122.820 0.015 0.000 2.539 148 A HA 0.716 5.036 4.320 -0.000 0.000 0.296 148 A C -1.613 175.961 177.584 -0.016 0.000 1.073 148 A CA -0.601 51.430 52.037 -0.011 0.000 0.700 148 A CB 1.591 20.555 19.000 -0.060 0.000 1.296 148 A HN 0.652 nan 8.150 nan 0.000 0.405 149 D N 1.510 121.849 120.400 -0.101 0.000 2.464 149 D HA 0.435 5.074 4.640 -0.000 0.000 0.243 149 D C -0.516 175.605 176.300 -0.298 0.000 1.104 149 D CA -0.308 53.516 54.000 -0.293 0.000 0.883 149 D CB 1.038 41.533 40.800 -0.508 0.000 1.050 149 D HN 0.296 nan 8.370 nan 0.000 0.524 150 E N 2.161 122.184 120.200 -0.296 0.000 2.398 150 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 150 E C -1.402 174.982 176.600 -0.360 0.000 1.046 150 E CA -1.357 54.831 56.400 -0.352 0.000 0.908 150 E CB 1.198 30.654 29.700 -0.408 0.000 0.963 150 E HN 0.277 nan 8.360 nan 0.000 0.431 151 P HA 0.037 nan 4.420 nan 0.000 0.239 151 P C 0.100 177.290 177.300 -0.184 0.000 1.188 151 P CA 1.189 64.088 63.100 -0.335 0.000 0.794 151 P CB 0.472 31.898 31.700 -0.456 0.000 0.937 152 H N -1.603 117.230 119.070 -0.395 0.000 2.326 152 H HA 0.280 4.836 4.556 -0.000 0.000 0.272 152 H C 0.196 175.329 175.328 -0.326 0.000 0.949 152 H CA -0.099 55.663 56.048 -0.478 0.000 1.175 152 H CB 0.522 29.764 29.762 -0.867 0.000 1.462 152 H HN 0.052 nan 8.280 nan 0.000 0.514 153 F N -0.530 119.295 119.950 -0.208 0.000 2.654 153 F HA 0.646 5.173 4.527 -0.001 0.000 0.308 153 F C -1.856 173.887 175.800 -0.095 0.000 1.108 153 F CA -1.338 56.582 58.000 -0.133 0.000 0.957 153 F CB 1.267 40.183 39.000 -0.141 0.000 1.309 153 F HN -0.325 nan 8.300 nan 0.000 0.446 154 V N 2.671 122.688 119.914 0.173 0.000 2.638 154 V HA 0.696 4.816 4.120 -0.000 0.000 0.306 154 V C -0.855 175.333 176.094 0.156 0.000 1.052 154 V CA -0.771 61.588 62.300 0.097 0.000 0.885 154 V CB 1.845 33.676 31.823 0.013 0.000 0.999 154 V HN 0.824 nan 8.190 nan 0.000 0.424 155 V N 6.062 126.062 119.914 0.144 0.000 2.628 155 V HA 0.748 4.867 4.120 -0.000 0.000 0.306 155 V C -0.238 175.889 176.094 0.054 0.000 1.045 155 V CA -0.514 61.848 62.300 0.103 0.000 0.905 155 V CB 1.755 33.648 31.823 0.117 0.000 0.997 155 V HN 0.960 nan 8.190 nan 0.000 0.436 156 M N 1.927 121.547 119.600 0.034 0.000 2.490 156 M HA 0.785 5.265 4.480 -0.000 0.000 0.286 156 M C -0.238 176.072 176.300 0.016 0.000 1.185 156 M CA -0.467 54.843 55.300 0.017 0.000 0.912 156 M CB 2.179 34.770 32.600 -0.015 0.000 1.744 156 M HN 1.138 nan 8.290 nan 0.000 0.494 157 G N 0.662 109.478 108.800 0.026 0.000 3.039 157 G HA2 0.441 4.401 3.960 -0.000 0.000 0.686 157 G HA3 0.441 4.401 3.960 -0.000 0.000 0.686 157 G C 0.086 175.006 174.900 0.033 0.000 1.066 157 G CA -0.077 45.043 45.100 0.033 0.000 0.774 157 G HN 2.383 nan 8.290 nan 0.000 0.591 158 G N 0.668 109.489 108.800 0.035 0.000 2.569 158 G HA2 0.198 4.158 3.960 -0.000 0.000 0.259 158 G HA3 0.198 4.158 3.960 -0.000 0.000 0.259 158 G C 0.403 175.320 174.900 0.028 0.000 1.263 158 G CA 0.654 45.771 45.100 0.029 0.000 0.928 158 G HN 2.256 nan 8.290 nan 0.000 0.572 159 T N 0.913 115.481 114.554 0.023 0.000 2.727 159 T HA 0.458 4.807 4.350 -0.000 0.000 0.295 159 T C 1.800 176.514 174.700 0.024 0.000 0.915 159 T CA 0.863 62.976 62.100 0.023 0.000 1.066 159 T CB 1.054 69.933 68.868 0.018 0.000 0.891 159 T HN 1.310 nan 8.240 nan 0.000 0.516 160 T N 0.812 115.384 114.554 0.029 0.000 2.937 160 T HA -0.028 4.321 4.350 -0.000 0.000 0.260 160 T C 1.578 176.297 174.700 0.032 0.000 1.051 160 T CA 0.307 62.428 62.100 0.034 0.000 1.141 160 T CB -0.138 68.757 68.868 0.045 0.000 0.879 160 T HN 0.388 nan 8.240 nan 0.000 0.459 161 E N 2.776 122.994 120.200 0.030 0.000 2.082 161 E HA -0.113 4.237 4.350 -0.000 0.000 0.215 161 E C -0.256 176.355 176.600 0.018 0.000 1.048 161 E CA 2.307 58.723 56.400 0.027 0.000 0.869 161 E CB -1.557 28.157 29.700 0.023 0.000 0.773 161 E HN 0.488 nan 8.360 nan 0.000 0.466 162 P HA -0.114 nan 4.420 nan 0.000 0.217 162 P C 1.400 178.694 177.300 -0.010 0.000 1.150 162 P CA 1.363 64.464 63.100 0.001 0.000 0.832 162 P CB -0.024 31.677 31.700 0.002 0.000 0.787 163 I N -0.201 120.365 120.570 -0.007 0.000 2.286 163 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 163 I C 2.586 178.674 176.117 -0.048 0.000 1.104 163 I CA 1.363 62.650 61.300 -0.022 0.000 1.397 163 I CB -0.895 37.102 38.000 -0.005 0.000 1.072 163 I HN -0.106 nan 8.210 nan 0.000 0.417 164 A N 0.577 123.392 122.820 -0.009 0.000 1.929 164 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 164 A C 2.152 179.718 177.584 -0.030 0.000 1.176 164 A CA 1.621 53.665 52.037 0.012 0.000 0.628 164 A CB -0.897 18.181 19.000 0.129 0.000 0.816 164 A HN 0.477 nan 8.150 nan 0.000 0.444 165 N N 0.147 118.842 118.700 -0.008 0.000 2.084 165 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 165 N C 1.996 177.478 175.510 -0.046 0.000 1.030 165 N CA 1.153 54.199 53.050 -0.006 0.000 0.849 165 N CB -0.175 38.314 38.487 0.005 0.000 1.012 165 N HN 0.392 nan 8.380 nan 0.000 0.423 166 A N 1.402 124.183 122.820 -0.065 0.000 1.948 166 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 166 A C 2.211 179.717 177.584 -0.131 0.000 1.177 166 A CA 1.077 53.068 52.037 -0.077 0.000 0.636 166 A CB -0.650 18.309 19.000 -0.068 0.000 0.815 166 A HN 0.319 nan 8.150 nan 0.000 0.449 167 L N -0.930 120.142 121.223 -0.251 0.000 2.109 167 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 167 L C 2.331 178.974 176.870 -0.379 0.000 1.086 167 L CA 1.116 55.680 54.840 -0.460 0.000 0.760 167 L CB -0.374 41.088 42.059 -0.995 0.000 0.910 167 L HN 0.318 nan 8.230 nan 0.000 0.437 168 K N 0.235 120.506 120.400 -0.215 0.000 2.366 168 K HA -0.221 4.098 4.320 -0.000 0.000 0.202 168 K C 1.405 178.049 176.600 0.074 0.000 1.045 168 K CA 1.456 57.781 56.287 0.063 0.000 0.934 168 K CB 0.003 32.572 32.500 0.114 0.000 0.746 168 K HN 0.554 nan 8.250 nan 0.000 0.470 169 E N -0.794 119.413 120.200 0.013 0.000 2.357 169 E HA -0.036 4.314 4.350 -0.000 0.000 0.202 169 E C 1.800 178.410 176.600 0.018 0.000 0.855 169 E CA 0.506 56.923 56.400 0.028 0.000 1.048 169 E CB 0.148 29.854 29.700 0.009 0.000 1.037 169 E HN 0.157 nan 8.360 nan 0.000 0.499 170 S N 0.640 116.328 115.700 -0.020 0.000 2.507 170 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 170 S C 0.715 175.303 174.600 -0.021 0.000 0.988 170 S CA -0.013 58.168 58.200 -0.032 0.000 0.944 170 S CB -0.547 62.620 63.200 -0.055 0.000 0.762 170 S HN 0.304 nan 8.310 nan 0.000 0.526 171 Y N 3.433 123.663 120.300 -0.117 0.000 2.754 171 Y HA 0.365 4.915 4.550 -0.000 0.000 0.349 171 Y C 0.385 176.248 175.900 -0.062 0.000 1.179 171 Y CA -0.847 57.198 58.100 -0.091 0.000 1.538 171 Y CB -0.522 37.914 38.460 -0.040 0.000 1.200 171 Y HN 0.312 nan 8.280 nan 0.000 0.522 172 A N 7.024 129.540 122.820 -0.506 0.000 2.343 172 A HA 0.166 4.486 4.320 -0.000 0.000 0.305 172 A C 1.485 178.574 177.584 -0.826 0.000 1.308 172 A CA -0.422 51.328 52.037 -0.477 0.000 0.949 172 A CB 0.030 18.872 19.000 -0.264 0.000 1.148 172 A HN 0.908 nan 8.150 nan 0.000 0.545 173 E N 2.497 122.264 120.200 -0.722 0.000 2.132 173 E HA -0.267 4.083 4.350 -0.000 0.000 0.218 173 E C 0.471 176.842 176.600 -0.383 0.000 1.058 173 E CA 2.175 58.231 56.400 -0.572 0.000 0.882 173 E CB 0.090 29.667 29.700 -0.204 0.000 0.774 173 E HN 0.814 nan 8.360 nan 0.000 0.467 174 N N -0.384 118.169 118.700 -0.245 0.000 2.699 174 N HA 0.286 5.026 4.740 -0.000 0.000 0.317 174 N C -0.849 174.595 175.510 -0.110 0.000 1.661 174 N CA 0.401 53.364 53.050 -0.146 0.000 0.979 174 N CB 0.532 38.960 38.487 -0.099 0.000 1.329 174 N HN 0.235 nan 8.380 nan 0.000 0.497 175 A N -0.152 122.592 122.820 -0.127 0.000 2.387 175 A HA 0.381 4.700 4.320 -0.000 0.000 0.251 175 A C 0.681 178.302 177.584 0.061 0.000 1.113 175 A CA -0.238 51.762 52.037 -0.063 0.000 0.794 175 A CB 0.042 18.978 19.000 -0.106 0.000 1.069 175 A HN 0.432 nan 8.150 nan 0.000 0.506 176 S N -1.451 114.277 115.700 0.047 0.000 2.693 176 S HA 0.342 4.812 4.470 -0.000 0.000 0.276 176 S C 1.120 175.761 174.600 0.068 0.000 1.192 176 S CA -0.211 58.049 58.200 0.101 0.000 0.994 176 S CB 0.690 63.909 63.200 0.031 0.000 1.012 176 S HN 1.044 nan 8.310 nan 0.000 0.550 177 L N 3.012 124.273 121.223 0.063 0.000 2.013 177 L HA -0.018 4.321 4.340 -0.000 0.000 0.212 177 L C 2.705 179.462 176.870 -0.189 0.000 1.073 177 L CA 2.860 57.564 54.840 -0.226 0.000 0.753 177 L CB -1.440 40.571 42.059 -0.080 0.000 0.890 177 L HN 0.963 nan 8.230 nan 0.000 0.432 178 T N -2.035 112.466 114.554 -0.088 0.000 2.951 178 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 178 T C 1.583 176.239 174.700 -0.074 0.000 1.073 178 T CA 1.329 63.384 62.100 -0.075 0.000 1.134 178 T CB -0.308 68.534 68.868 -0.044 0.000 0.884 178 T HN 0.464 nan 8.240 nan 0.000 0.479 179 D N 0.865 121.225 120.400 -0.068 0.000 2.120 179 D HA 0.074 4.714 4.640 -0.000 0.000 0.202 179 D C 2.422 178.670 176.300 -0.087 0.000 0.972 179 D CA 1.217 55.178 54.000 -0.066 0.000 0.837 179 D CB -0.322 40.447 40.800 -0.053 0.000 0.989 179 D HN 0.520 nan 8.370 nan 0.000 0.469 180 A N 1.248 124.002 122.820 -0.111 0.000 1.933 180 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 180 A C 2.181 179.688 177.584 -0.128 0.000 1.175 180 A CA 0.914 52.876 52.037 -0.126 0.000 0.628 180 A CB -0.642 18.257 19.000 -0.169 0.000 0.814 180 A HN 0.207 nan 8.150 nan 0.000 0.444 181 L N -0.288 120.845 121.223 -0.150 0.000 2.046 181 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 181 L C 2.373 179.196 176.870 -0.077 0.000 1.077 181 L CA 2.453 57.224 54.840 -0.116 0.000 0.747 181 L CB -0.659 41.330 42.059 -0.117 0.000 0.896 181 L HN 0.422 nan 8.230 nan 0.000 0.432 182 R N -0.264 120.193 120.500 -0.072 0.000 2.082 182 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 182 R C 2.175 178.442 176.300 -0.054 0.000 1.136 182 R CA 2.162 58.228 56.100 -0.055 0.000 0.935 182 R CB -0.559 29.709 30.300 -0.052 0.000 0.842 182 R HN 0.359 nan 8.270 nan 0.000 0.430 183 I N 0.916 121.449 120.570 -0.062 0.000 2.151 183 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 183 I C 2.323 178.404 176.117 -0.059 0.000 1.080 183 I CA 1.797 63.060 61.300 -0.062 0.000 1.339 183 I CB -1.703 36.255 38.000 -0.069 0.000 1.039 183 I HN 0.390 nan 8.210 nan 0.000 0.409 184 A N 0.727 123.513 122.820 -0.056 0.000 1.828 184 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 184 A C 2.491 180.051 177.584 -0.039 0.000 1.203 184 A CA 2.224 54.233 52.037 -0.047 0.000 0.614 184 A CB -1.200 17.774 19.000 -0.043 0.000 0.844 184 A HN 0.216 nan 8.150 nan 0.000 0.445 185 V N 0.220 120.113 119.914 -0.034 0.000 2.380 185 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 185 V C 2.986 179.065 176.094 -0.025 0.000 1.063 185 V CA 2.128 64.413 62.300 -0.025 0.000 1.055 185 V CB -1.500 30.308 31.823 -0.023 0.000 0.657 185 V HN 0.656 nan 8.190 nan 0.000 0.455 186 A N 0.186 122.987 122.820 -0.032 0.000 1.858 186 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 186 A C 2.452 180.016 177.584 -0.035 0.000 1.190 186 A CA 2.048 54.066 52.037 -0.032 0.000 0.617 186 A CB -0.945 18.033 19.000 -0.036 0.000 0.827 186 A HN 0.598 nan 8.150 nan 0.000 0.443 187 A N -0.788 122.004 122.820 -0.047 0.000 2.024 187 A HA -0.039 4.280 4.320 -0.000 0.000 0.220 187 A C 2.187 179.746 177.584 -0.042 0.000 1.164 187 A CA 1.493 53.496 52.037 -0.058 0.000 0.643 187 A CB -0.528 18.417 19.000 -0.093 0.000 0.806 187 A HN 0.535 nan 8.150 nan 0.000 0.451 188 L N -1.023 120.182 121.223 -0.030 0.000 2.072 188 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 188 L C 2.702 179.566 176.870 -0.010 0.000 1.079 188 L CA 0.976 55.807 54.840 -0.015 0.000 0.752 188 L CB -0.250 41.805 42.059 -0.006 0.000 0.906 188 L HN 0.329 nan 8.230 nan 0.000 0.436 189 R N -0.376 120.117 120.500 -0.012 0.000 2.200 189 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 189 R C 2.169 178.463 176.300 -0.009 0.000 1.127 189 R CA 0.975 57.070 56.100 -0.009 0.000 0.989 189 R CB -0.424 29.870 30.300 -0.010 0.000 0.869 189 R HN 0.426 nan 8.270 nan 0.000 0.459 190 A N 0.947 123.759 122.820 -0.014 0.000 1.978 190 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 190 A C 1.618 179.198 177.584 -0.007 0.000 1.170 190 A CA 1.547 53.576 52.037 -0.013 0.000 0.636 190 A CB -0.340 18.647 19.000 -0.020 0.000 0.810 190 A HN 0.369 nan 8.150 nan 0.000 0.448 191 G N -0.582 108.216 108.800 -0.004 0.000 3.964 191 G HA2 0.487 4.447 3.960 -0.000 0.000 0.289 191 G HA3 0.487 4.447 3.960 -0.000 0.000 0.289 191 G C -0.313 174.589 174.900 0.004 0.000 1.176 191 G CA 0.564 45.666 45.100 0.002 0.000 1.553 191 G HN 0.331 nan 8.290 nan 0.000 0.588 204 G N 0.913 109.714 108.800 0.002 0.000 2.305 204 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.287 204 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.287 204 G C 0.032 174.931 174.900 -0.001 0.000 1.036 204 G CA 0.279 45.379 45.100 0.001 0.000 0.887 204 G HN 0.704 nan 8.290 nan 0.000 0.505 205 V N -0.565 119.350 119.914 0.001 0.000 3.336 205 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 205 V C 1.900 177.996 176.094 0.002 0.000 1.073 205 V CA 0.141 62.441 62.300 0.000 0.000 1.074 205 V CB 1.135 32.959 31.823 0.001 0.000 1.161 205 V HN 1.116 nan 8.190 nan 0.000 0.460 206 A N 0.732 123.553 122.820 0.001 0.000 2.207 206 A HA 0.052 4.372 4.320 -0.000 0.000 0.205 206 A C 1.290 178.877 177.584 0.006 0.000 1.310 206 A CA 1.069 53.108 52.037 0.002 0.000 0.926 206 A CB -0.643 18.357 19.000 0.000 0.000 0.778 206 A HN 0.658 nan 8.150 nan 0.000 0.497 207 S N 0.003 115.708 115.700 0.008 0.000 2.514 207 S HA 0.549 5.019 4.470 -0.000 0.000 0.179 207 S C -0.398 174.212 174.600 0.017 0.000 1.409 207 S CA -0.564 57.643 58.200 0.011 0.000 1.138 207 S CB -1.078 62.127 63.200 0.008 0.000 1.217 207 S HN 0.570 nan 8.310 nan 0.000 0.493 208 L N -0.465 120.771 121.223 0.022 0.000 2.786 208 L HA 0.731 5.071 4.340 -0.000 0.000 0.259 208 L C -0.763 176.132 176.870 0.040 0.000 1.099 208 L CA -0.935 53.924 54.840 0.031 0.000 0.995 208 L CB 0.642 42.718 42.059 0.028 0.000 1.580 208 L HN 0.145 nan 8.230 nan 0.000 0.373 209 E N -0.048 120.184 120.200 0.054 0.000 2.191 209 E HA 0.754 5.104 4.350 -0.000 0.000 0.263 209 E C -1.890 174.754 176.600 0.074 0.000 0.881 209 E CA -0.652 55.790 56.400 0.070 0.000 0.757 209 E CB 2.118 31.874 29.700 0.093 0.000 1.147 209 E HN 0.514 nan 8.360 nan 0.000 0.414 210 V N 2.515 122.467 119.914 0.064 0.000 2.638 210 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 210 V C -0.728 175.392 176.094 0.043 0.000 1.052 210 V CA -0.500 61.834 62.300 0.056 0.000 0.885 210 V CB 1.581 33.413 31.823 0.014 0.000 0.999 210 V HN 0.806 nan 8.190 nan 0.000 0.424 211 A N 3.681 126.545 122.820 0.073 0.000 2.612 211 A HA 0.977 5.297 4.320 -0.000 0.000 0.293 211 A C -1.143 176.472 177.584 0.052 0.000 1.075 211 A CA -0.392 51.624 52.037 -0.035 0.000 0.680 211 A CB 2.215 21.153 19.000 -0.103 0.000 1.279 211 A HN 1.733 nan 8.150 nan 0.000 0.411 212 V N -1.412 118.446 119.914 -0.094 0.000 2.962 212 V HA 0.817 4.936 4.120 -0.000 0.000 0.313 212 V C -1.159 174.995 176.094 0.100 0.000 1.099 212 V CA -0.902 61.416 62.300 0.031 0.000 0.971 212 V CB 1.678 33.509 31.823 0.012 0.000 1.028 212 V HN 0.750 nan 8.190 nan 0.000 0.430 213 L N 3.018 124.372 121.223 0.217 0.000 2.352 213 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 213 L C 0.039 177.022 176.870 0.188 0.000 1.109 213 L CA 0.353 55.353 54.840 0.267 0.000 0.952 213 L CB -0.128 42.114 42.059 0.304 0.000 1.314 213 L HN 0.899 nan 8.230 nan 0.000 0.427 214 D N 2.242 122.739 120.400 0.162 0.000 2.383 214 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 214 D C 1.286 177.654 176.300 0.113 0.000 1.263 214 D CA 0.251 54.331 54.000 0.134 0.000 0.936 214 D CB 1.210 42.081 40.800 0.119 0.000 1.053 214 D HN 0.534 nan 8.370 nan 0.000 0.507 215 A N 4.313 127.168 122.820 0.059 0.000 2.131 215 A HA -0.238 4.081 4.320 -0.000 0.000 0.220 215 A C 1.985 179.608 177.584 0.066 0.000 1.158 215 A CA 1.036 53.099 52.037 0.044 0.000 0.665 215 A CB -0.356 18.622 19.000 -0.037 0.000 0.795 215 A HN 0.572 nan 8.150 nan 0.000 0.460 216 N N -0.187 118.556 118.700 0.072 0.000 2.446 216 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 216 N C 0.471 176.151 175.510 0.284 0.000 1.054 216 N CA 0.107 53.223 53.050 0.110 0.000 0.905 216 N CB -0.191 38.337 38.487 0.069 0.000 0.973 216 N HN 0.239 nan 8.380 nan 0.000 0.448 217 R N 0.940 121.578 120.500 0.230 0.000 2.679 217 R HA 0.054 4.394 4.340 -0.000 0.000 0.268 217 R C -1.463 174.983 176.300 0.244 0.000 1.044 217 R CA -1.115 55.106 56.100 0.203 0.000 1.105 217 R CB -0.223 30.166 30.300 0.148 0.000 0.989 217 R HN 0.166 nan 8.270 nan 0.000 0.447 218 P HA -0.048 nan 4.420 nan 0.000 0.212 218 P C 0.949 178.231 177.300 -0.030 0.000 1.180 218 P CA 1.211 64.167 63.100 -0.240 0.000 0.902 218 P CB 0.318 31.848 31.700 -0.284 0.000 0.778 219 R N -1.522 118.981 120.500 0.005 0.000 2.006 219 R HA 0.227 4.567 4.340 -0.000 0.000 0.181 219 R C 0.591 176.940 176.300 0.082 0.000 1.617 219 R CA -0.121 56.003 56.100 0.041 0.000 1.276 219 R CB 0.344 30.641 30.300 -0.004 0.000 1.107 219 R HN -0.146 nan 8.270 nan 0.000 0.474 220 R N 1.636 122.174 120.500 0.063 0.000 2.309 220 R HA 0.139 4.479 4.340 -0.000 0.000 0.331 220 R C -0.160 176.236 176.300 0.161 0.000 1.116 220 R CA 0.162 56.319 56.100 0.094 0.000 0.970 220 R CB 1.123 31.468 30.300 0.074 0.000 1.024 220 R HN 0.379 nan 8.270 nan 0.000 0.472 221 A N 3.876 126.816 122.820 0.199 0.000 2.268 221 A HA -0.002 4.318 4.320 -0.000 0.000 0.221 221 A C -0.003 177.761 177.584 0.300 0.000 1.287 221 A CA 0.111 52.282 52.037 0.224 0.000 0.902 221 A CB -0.311 18.819 19.000 0.216 0.000 0.877 221 A HN 0.557 nan 8.150 nan 0.000 0.487 222 F N -0.132 119.895 119.950 0.128 0.000 2.492 222 F HA 0.698 5.225 4.527 -0.000 0.000 0.327 222 F C 0.223 176.095 175.800 0.120 0.000 1.079 222 F CA -1.155 56.932 58.000 0.144 0.000 0.967 222 F CB 1.207 40.285 39.000 0.131 0.000 1.169 222 F HN 0.128 nan 8.300 nan 0.000 0.472 223 R N 5.018 125.190 120.500 -0.546 0.000 2.522 223 R HA 0.332 4.672 4.340 -0.000 0.000 0.273 223 R C -1.398 174.580 176.300 -0.537 0.000 1.133 223 R CA -0.742 55.144 56.100 -0.357 0.000 0.969 223 R CB 1.397 31.623 30.300 -0.123 0.000 1.235 223 R HN 0.796 nan 8.270 nan 0.000 0.433 224 R N 3.684 123.990 120.500 -0.324 0.000 2.390 224 R HA 0.274 4.613 4.340 -0.000 0.000 0.291 224 R C -0.154 176.094 176.300 -0.087 0.000 1.070 224 R CA -0.466 55.531 56.100 -0.171 0.000 1.014 224 R CB 0.694 30.989 30.300 -0.008 0.000 1.007 224 R HN 0.325 nan 8.270 nan 0.000 0.466 225 I N 1.929 122.461 120.570 -0.062 0.000 2.297 225 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 225 I C 1.250 177.361 176.117 -0.010 0.000 1.033 225 I CA 0.377 61.657 61.300 -0.034 0.000 1.253 225 I CB 1.498 39.474 38.000 -0.040 0.000 1.396 225 I HN 0.619 nan 8.210 nan 0.000 0.476 226 T N 3.732 118.285 114.554 -0.003 0.000 3.568 226 T HA 0.184 4.533 4.350 -0.000 0.000 0.406 226 T C 1.422 176.126 174.700 0.006 0.000 1.191 226 T CA 0.593 62.698 62.100 0.008 0.000 1.041 226 T CB 0.292 69.166 68.868 0.011 0.000 1.593 226 T HN 0.702 nan 8.240 nan 0.000 0.529 227 G N 0.037 108.842 108.800 0.007 0.000 2.473 227 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 227 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 227 G C 2.019 176.919 174.900 0.001 0.000 1.211 227 G CA 1.027 46.130 45.100 0.005 0.000 0.813 227 G HN 0.785 nan 8.290 nan 0.000 0.541 228 S N 1.496 117.197 115.700 0.002 0.000 2.355 228 S HA 0.100 4.570 4.470 -0.000 0.000 0.222 228 S C 2.634 177.232 174.600 -0.002 0.000 1.031 228 S CA 1.669 59.869 58.200 0.000 0.000 0.993 228 S CB -0.674 62.527 63.200 0.002 0.000 0.859 228 S HN 0.604 nan 8.310 nan 0.000 0.453 229 A N 1.947 124.765 122.820 -0.003 0.000 1.978 229 A HA 0.084 4.403 4.320 -0.000 0.000 0.220 229 A C 2.289 179.866 177.584 -0.011 0.000 1.170 229 A CA 1.445 53.478 52.037 -0.006 0.000 0.636 229 A CB -0.890 18.107 19.000 -0.005 0.000 0.810 229 A HN 0.633 nan 8.150 nan 0.000 0.448 230 L N -1.135 120.081 121.223 -0.011 0.000 2.017 230 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 230 L C 2.588 179.448 176.870 -0.016 0.000 1.073 230 L CA 1.775 56.605 54.840 -0.016 0.000 0.745 230 L CB -0.398 41.654 42.059 -0.012 0.000 0.894 230 L HN 0.321 nan 8.230 nan 0.000 0.432 231 Q N 0.337 120.130 119.800 -0.011 0.000 2.133 231 Q HA -0.262 4.078 4.340 -0.000 0.000 0.208 231 Q C 2.168 178.160 176.000 -0.013 0.000 0.991 231 Q CA 1.986 57.783 55.803 -0.011 0.000 0.867 231 Q CB -0.592 28.141 28.738 -0.007 0.000 0.911 231 Q HN 0.725 nan 8.270 nan 0.000 0.417 232 A N -0.567 122.246 122.820 -0.013 0.000 2.259 232 A HA -0.051 4.269 4.320 -0.000 0.000 0.212 232 A C 1.566 179.139 177.584 -0.018 0.000 1.178 232 A CA 0.851 52.880 52.037 -0.013 0.000 0.734 232 A CB -0.155 18.839 19.000 -0.010 0.000 0.774 232 A HN 0.306 nan 8.150 nan 0.000 0.481 233 L N -2.339 118.870 121.223 -0.024 0.000 2.948 233 L HA 0.337 4.676 4.340 -0.000 0.000 0.259 233 L C 0.384 177.233 176.870 -0.036 0.000 1.136 233 L CA -0.196 54.624 54.840 -0.033 0.000 0.959 233 L CB -0.077 41.955 42.059 -0.045 0.000 1.370 233 L HN 0.231 nan 8.230 nan 0.000 0.552 234 L N 0.788 121.994 121.223 -0.029 0.000 2.483 234 L HA 0.153 4.493 4.340 -0.000 0.000 0.276 234 L C 0.190 177.045 176.870 -0.026 0.000 1.213 234 L CA 0.342 55.166 54.840 -0.027 0.000 0.843 234 L CB 0.909 42.956 42.059 -0.020 0.000 1.107 234 L HN -0.135 nan 8.230 nan 0.000 0.487 235 V N 4.443 124.341 119.914 -0.027 0.000 2.530 235 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 235 V C -0.126 175.956 176.094 -0.019 0.000 1.048 235 V CA -0.611 61.674 62.300 -0.025 0.000 0.997 235 V CB 1.214 33.020 31.823 -0.029 0.000 0.987 235 V HN 0.930 nan 8.190 nan 0.000 0.477 236 D N 4.358 124.747 120.400 -0.018 0.000 2.425 236 D HA 0.298 4.938 4.640 -0.000 0.000 0.247 236 D C 0.202 176.494 176.300 -0.014 0.000 1.147 236 D CA 0.287 54.278 54.000 -0.015 0.000 0.879 236 D CB 0.886 41.678 40.800 -0.014 0.000 1.179 236 D HN 0.849 nan 8.370 nan 0.000 0.456 237 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 237 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 237 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 237 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481