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 1fi2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDPDPLQDFc VADLDGKAVS VNGHTcKPMS EAGDDFLFSS KLTKAGNTST DATA SEQUENCE PNGSAVTELD VAEWPGTNTL GVSMNRVDFA PGGTNPPHIH PRATEIGMVM DATA SEQUENCE KGELLVGILG SLDSGNKLYS RVVRAGETFV IPRGLMHFQF NVGKTEAYMV DATA SEQUENCE VSFNSQNPGI VFVPLTLFGS DPPIPTPVLT KALRVEAGVV ELLKSKFAGG DATA SEQUENCE S 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.001 0.000 0.612 2 D N 2.578 122.976 120.400 -0.004 0.000 2.601 2 D HA 0.281 4.921 4.640 0.001 0.000 0.229 2 D C -2.071 174.220 176.300 -0.013 0.000 1.140 2 D CA -0.050 53.945 54.000 -0.009 0.000 0.862 2 D CB -0.001 40.794 40.800 -0.009 0.000 1.192 2 D HN 0.403 nan 8.370 nan 0.000 0.480 3 P HA 0.034 nan 4.420 nan 0.000 0.266 3 P C -0.404 176.883 177.300 -0.021 0.000 1.195 3 P CA -0.002 63.087 63.100 -0.019 0.000 0.768 3 P CB 0.480 32.168 31.700 -0.020 0.000 0.838 4 D N 2.979 123.365 120.400 -0.023 0.000 2.368 4 D HA 0.145 4.786 4.640 0.001 0.000 0.240 4 D C -1.807 174.474 176.300 -0.032 0.000 1.169 4 D CA -0.826 53.157 54.000 -0.028 0.000 0.906 4 D CB -0.469 40.314 40.800 -0.029 0.000 1.187 4 D HN 0.310 nan 8.370 nan 0.000 0.435 5 P HA 0.155 nan 4.420 nan 0.000 0.274 5 P C -0.070 177.201 177.300 -0.050 0.000 1.231 5 P CA -0.210 62.862 63.100 -0.046 0.000 0.790 5 P CB 0.896 32.560 31.700 -0.060 0.000 0.951 6 L N 0.276 121.470 121.223 -0.049 0.000 2.959 6 L HA 0.166 4.507 4.340 0.001 0.000 0.259 6 L C 0.772 177.607 176.870 -0.057 0.000 1.185 6 L CA 0.020 54.832 54.840 -0.047 0.000 0.998 6 L CB -0.015 42.024 42.059 -0.035 0.000 1.337 6 L HN 0.509 nan 8.230 nan 0.000 0.555 7 Q N -2.358 117.395 119.800 -0.079 0.000 2.738 7 Q HA 0.160 4.500 4.340 0.001 0.000 0.301 7 Q C -0.842 175.047 176.000 -0.185 0.000 0.901 7 Q CA -0.602 55.138 55.803 -0.106 0.000 0.756 7 Q CB 0.951 29.645 28.738 -0.074 0.000 1.463 7 Q HN -0.189 nan 8.270 nan 0.000 0.432 8 D N 0.343 120.560 120.400 -0.306 0.000 2.078 8 D HA 0.102 4.742 4.640 0.001 0.000 0.193 8 D C 0.090 175.986 176.300 -0.673 0.000 0.990 8 D CA 1.779 55.384 54.000 -0.658 0.000 0.827 8 D CB 0.003 40.150 40.800 -1.088 0.000 0.975 8 D HN 0.369 nan 8.370 nan 0.000 0.451 9 F N -1.596 118.355 119.950 0.002 0.000 2.576 9 F HA 0.467 4.994 4.527 0.001 0.000 0.313 9 F C -0.249 175.489 175.800 -0.102 0.000 1.078 9 F CA -1.131 56.854 58.000 -0.025 0.000 0.921 9 F CB 2.201 41.207 39.000 0.010 0.000 1.232 9 F HN -0.249 nan 8.300 nan 0.000 0.459 10 c N 2.958 121.585 118.600 0.046 0.000 3.319 10 c HA 0.434 5.005 4.570 0.001 0.000 0.258 10 c C -0.699 173.343 174.090 -0.079 0.000 1.068 10 c CA -0.588 55.721 56.329 -0.034 0.000 1.193 10 c CB -0.838 41.663 42.510 -0.015 0.000 1.770 10 c HN 0.623 nan 8.230 nan 0.000 0.604 11 V N 3.613 123.413 119.914 -0.191 0.000 2.599 11 V HA 0.276 4.397 4.120 0.001 0.000 0.300 11 V C 1.236 177.270 176.094 -0.099 0.000 1.034 11 V CA 0.587 62.777 62.300 -0.184 0.000 1.115 11 V CB 0.505 32.136 31.823 -0.319 0.000 0.934 11 V HN 0.899 nan 8.190 nan 0.000 0.485 12 A N 3.916 126.692 122.820 -0.073 0.000 2.520 12 A HA 0.192 4.513 4.320 0.001 0.000 0.245 12 A C 0.346 177.880 177.584 -0.082 0.000 1.072 12 A CA -0.097 51.894 52.037 -0.076 0.000 0.761 12 A CB -0.057 18.824 19.000 -0.198 0.000 1.004 12 A HN 0.904 nan 8.150 nan 0.000 0.499 13 D N 2.597 122.973 120.400 -0.040 0.000 2.380 13 D HA 0.319 4.960 4.640 0.001 0.000 0.230 13 D C 0.292 176.574 176.300 -0.031 0.000 1.154 13 D CA -0.107 53.877 54.000 -0.027 0.000 0.859 13 D CB 0.373 41.172 40.800 -0.001 0.000 1.045 13 D HN 0.399 nan 8.370 nan 0.000 0.495 14 L N 2.758 123.947 121.223 -0.057 0.000 2.653 14 L HA 0.182 4.523 4.340 0.001 0.000 0.231 14 L C 1.113 177.980 176.870 -0.005 0.000 1.153 14 L CA -0.238 54.567 54.840 -0.058 0.000 0.933 14 L CB -0.020 41.981 42.059 -0.095 0.000 1.175 14 L HN 0.392 nan 8.230 nan 0.000 0.473 15 D N 0.568 120.971 120.400 0.005 0.000 2.414 15 D HA -0.013 4.628 4.640 0.001 0.000 0.242 15 D C 1.169 177.483 176.300 0.024 0.000 1.129 15 D CA 0.533 54.541 54.000 0.013 0.000 0.885 15 D CB 2.155 42.961 40.800 0.010 0.000 1.198 15 D HN 0.179 nan 8.370 nan 0.000 0.437 16 G N 3.433 112.246 108.800 0.023 0.000 2.475 16 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 16 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 16 G C 1.181 176.096 174.900 0.026 0.000 1.125 16 G CA 0.618 45.733 45.100 0.026 0.000 0.755 16 G HN 0.435 nan 8.290 nan 0.000 0.565 17 K N 0.700 121.112 120.400 0.021 0.000 2.397 17 K HA 0.430 4.751 4.320 0.001 0.000 0.202 17 K C 0.954 177.566 176.600 0.019 0.000 1.022 17 K CA -0.013 56.285 56.287 0.018 0.000 1.141 17 K CB 0.327 32.835 32.500 0.013 0.000 0.857 17 K HN 0.285 nan 8.250 nan 0.000 0.514 18 A N 1.257 124.093 122.820 0.026 0.000 2.466 18 A HA 0.127 4.448 4.320 0.001 0.000 0.238 18 A C 0.475 178.075 177.584 0.027 0.000 1.074 18 A CA -0.287 51.766 52.037 0.028 0.000 0.774 18 A CB 0.371 19.394 19.000 0.040 0.000 1.015 18 A HN 0.093 nan 8.150 nan 0.000 0.498 19 V N 2.244 122.170 119.914 0.020 0.000 2.901 19 V HA 0.300 4.421 4.120 0.001 0.000 0.307 19 V C 0.840 176.942 176.094 0.014 0.000 1.084 19 V CA 0.833 63.141 62.300 0.013 0.000 1.184 19 V CB 1.307 33.134 31.823 0.007 0.000 0.941 19 V HN 1.087 nan 8.190 nan 0.000 0.493 20 S N 4.861 120.562 115.700 0.002 0.000 2.480 20 S HA 0.760 5.230 4.470 0.001 0.000 0.286 20 S C -0.632 173.951 174.600 -0.028 0.000 1.180 20 S CA -0.023 58.169 58.200 -0.013 0.000 1.075 20 S CB 1.002 64.194 63.200 -0.015 0.000 0.996 20 S HN 1.449 nan 8.310 nan 0.000 0.487 21 V N 2.389 122.271 119.914 -0.052 0.000 3.181 21 V HA 0.638 4.759 4.120 0.001 0.000 0.307 21 V C -0.336 175.705 176.094 -0.088 0.000 1.310 21 V CA -1.500 60.767 62.300 -0.054 0.000 1.067 21 V CB 1.273 33.073 31.823 -0.038 0.000 1.081 21 V HN 0.771 nan 8.190 nan 0.000 0.453 22 N N 0.993 119.651 118.700 -0.071 0.000 2.440 22 N HA 0.467 5.207 4.740 0.001 0.000 0.265 22 N C 0.632 176.076 175.510 -0.110 0.000 1.239 22 N CA 2.317 55.317 53.050 -0.082 0.000 0.909 22 N CB 0.257 38.712 38.487 -0.054 0.000 1.066 22 N HN 1.731 nan 8.380 nan 0.000 0.474 23 G N 2.649 111.343 108.800 -0.176 0.000 2.527 23 G HA2 -0.207 3.753 3.960 0.001 0.000 0.262 23 G HA3 -0.207 3.753 3.960 0.001 0.000 0.262 23 G C -1.033 173.580 174.900 -0.478 0.000 1.153 23 G CA -0.115 44.847 45.100 -0.229 0.000 0.954 23 G HN 0.785 nan 8.290 nan 0.000 0.552 24 H N 0.621 119.683 119.070 -0.013 0.000 2.930 24 H HA 0.556 5.113 4.556 0.001 0.000 0.371 24 H C 0.520 175.838 175.328 -0.016 0.000 1.169 24 H CA 0.180 56.221 56.048 -0.012 0.000 1.157 24 H CB 1.398 31.154 29.762 -0.010 0.000 1.789 24 H HN 0.985 nan 8.280 nan 0.000 0.547 25 T N -0.540 114.079 114.554 0.108 0.000 2.802 25 T HA 0.291 4.642 4.350 0.001 0.000 0.305 25 T C 0.647 175.378 174.700 0.051 0.000 1.053 25 T CA -0.424 61.709 62.100 0.055 0.000 1.058 25 T CB 0.147 69.037 68.868 0.037 0.000 0.988 25 T HN 0.495 nan 8.240 nan 0.000 0.539 26 c N 1.772 120.380 118.600 0.014 0.000 2.454 26 c HA 0.626 5.197 4.570 0.001 0.000 0.336 26 c C 0.494 174.567 174.090 -0.028 0.000 1.189 26 c CA -1.301 55.020 56.329 -0.014 0.000 1.877 26 c CB 1.201 43.695 42.510 -0.027 0.000 2.348 26 c HN 0.822 nan 8.230 nan 0.000 0.508 27 K N 1.708 122.076 120.400 -0.053 0.000 2.355 27 K HA 0.249 4.570 4.320 0.001 0.000 0.270 27 K C -2.348 174.218 176.600 -0.057 0.000 1.003 27 K CA -1.168 55.087 56.287 -0.054 0.000 0.957 27 K CB -0.057 32.398 32.500 -0.075 0.000 0.939 27 K HN 0.419 nan 8.250 nan 0.000 0.482 28 P HA -0.001 nan 4.420 nan 0.000 0.265 28 P C 0.969 178.241 177.300 -0.046 0.000 1.187 28 P CA -0.025 63.057 63.100 -0.030 0.000 0.766 28 P CB 0.408 32.098 31.700 -0.016 0.000 0.820 29 M N 1.707 121.286 119.600 -0.036 0.000 2.267 29 M HA -0.128 4.353 4.480 0.001 0.000 0.263 29 M C 1.839 178.126 176.300 -0.022 0.000 1.063 29 M CA 1.901 57.176 55.300 -0.043 0.000 1.090 29 M CB -1.792 30.815 32.600 0.011 0.000 1.392 29 M HN 0.452 nan 8.290 nan 0.000 0.422 30 S N -0.047 115.650 115.700 -0.005 0.000 2.419 30 S HA -0.145 4.326 4.470 0.001 0.000 0.233 30 S C 1.341 175.943 174.600 0.003 0.000 1.016 30 S CA 1.077 59.281 58.200 0.006 0.000 0.974 30 S CB -0.524 62.680 63.200 0.007 0.000 0.786 30 S HN 0.625 nan 8.310 nan 0.000 0.492 31 E N 0.588 120.781 120.200 -0.011 0.000 2.465 31 E HA 0.409 4.760 4.350 0.001 0.000 0.195 31 E C 1.570 178.164 176.600 -0.011 0.000 1.028 31 E CA 0.296 56.692 56.400 -0.007 0.000 0.899 31 E CB 0.254 29.946 29.700 -0.013 0.000 1.032 31 E HN 0.677 nan 8.360 nan 0.000 0.468 32 A N 1.231 124.036 122.820 -0.025 0.000 1.997 32 A HA 0.391 4.712 4.320 0.001 0.000 0.212 32 A C 1.353 179.017 177.584 0.134 0.000 1.178 32 A CA 0.839 52.858 52.037 -0.030 0.000 0.698 32 A CB -0.190 18.654 19.000 -0.261 0.000 0.842 32 A HN 0.312 nan 8.150 nan 0.000 0.458 33 G N -0.508 108.370 108.800 0.130 0.000 2.693 33 G HA2 -0.204 3.757 3.960 0.001 0.000 0.226 33 G HA3 -0.204 3.757 3.960 0.001 0.000 0.226 33 G C -0.164 174.854 174.900 0.196 0.000 1.354 33 G CA 0.169 45.354 45.100 0.141 0.000 0.873 33 G HN 0.200 nan 8.290 nan 0.000 0.562 34 D N -0.427 120.036 120.400 0.104 0.000 2.367 34 D HA 0.122 4.762 4.640 0.001 0.000 0.207 34 D C 1.500 177.779 176.300 -0.035 0.000 1.034 34 D CA 0.850 54.861 54.000 0.019 0.000 0.861 34 D CB 0.271 41.074 40.800 0.005 0.000 0.943 34 D HN 0.377 nan 8.370 nan 0.000 0.515 35 D N -0.189 120.252 120.400 0.068 0.000 2.349 35 D HA -0.045 4.596 4.640 0.001 0.000 0.214 35 D C 1.611 178.018 176.300 0.178 0.000 1.063 35 D CA -0.062 54.024 54.000 0.144 0.000 0.847 35 D CB -0.057 40.817 40.800 0.124 0.000 0.933 35 D HN 0.182 nan 8.370 nan 0.000 0.513 36 F N -0.505 119.519 119.950 0.123 0.000 2.365 36 F HA 0.109 4.637 4.527 0.002 0.000 0.300 36 F C 1.366 177.245 175.800 0.132 0.000 1.090 36 F CA 0.496 58.566 58.000 0.117 0.000 1.408 36 F CB -0.748 38.260 39.000 0.013 0.000 1.060 36 F HN -0.113 nan 8.300 nan 0.000 0.534 37 L N -0.687 120.258 121.223 -0.464 0.000 2.591 37 L HA 0.195 4.535 4.340 0.001 0.000 0.228 37 L C -0.647 176.008 176.870 -0.359 0.000 1.133 37 L CA -0.034 54.518 54.840 -0.479 0.000 0.880 37 L CB -0.512 41.008 42.059 -0.899 0.000 1.033 37 L HN 0.056 nan 8.230 nan 0.000 0.450 38 F N -1.833 118.311 119.950 0.323 0.000 2.593 38 F HA 0.599 5.127 4.527 0.001 0.000 0.320 38 F C 0.247 175.992 175.800 -0.092 0.000 1.060 38 F CA -0.794 57.310 58.000 0.174 0.000 0.940 38 F CB 2.015 41.023 39.000 0.014 0.000 1.268 38 F HN -0.385 nan 8.300 nan 0.000 0.475 39 S N -0.429 115.143 115.700 -0.213 0.000 2.547 39 S HA 0.495 4.966 4.470 0.001 0.000 0.270 39 S C -0.411 174.012 174.600 -0.295 0.000 1.150 39 S CA -0.145 57.768 58.200 -0.479 0.000 0.850 39 S CB 1.470 63.950 63.200 -1.199 0.000 1.118 39 S HN 0.786 nan 8.310 nan 0.000 0.461 40 S N 2.164 117.732 115.700 -0.220 0.000 2.730 40 S HA 0.322 4.793 4.470 0.001 0.000 0.244 40 S C 0.742 175.259 174.600 -0.137 0.000 1.022 40 S CA -0.450 57.663 58.200 -0.145 0.000 1.014 40 S CB -0.049 63.094 63.200 -0.095 0.000 0.963 40 S HN 0.653 nan 8.310 nan 0.000 0.540 41 K N 1.117 121.410 120.400 -0.178 0.000 2.362 41 K HA 0.200 4.521 4.320 0.001 0.000 0.200 41 K C 0.860 177.404 176.600 -0.093 0.000 1.046 41 K CA 0.851 57.063 56.287 -0.125 0.000 0.952 41 K CB -0.264 32.161 32.500 -0.126 0.000 0.753 41 K HN 0.467 nan 8.250 nan 0.000 0.466 42 L N 0.839 122.004 121.223 -0.097 0.000 2.700 42 L HA 0.042 4.383 4.340 0.001 0.000 0.234 42 L C 1.906 178.740 176.870 -0.061 0.000 1.156 42 L CA 0.084 54.891 54.840 -0.056 0.000 0.946 42 L CB -0.299 41.748 42.059 -0.020 0.000 1.216 42 L HN 0.218 nan 8.230 nan 0.000 0.493 43 T N -2.849 111.662 114.554 -0.072 0.000 2.867 43 T HA -0.072 4.278 4.350 0.001 0.000 0.268 43 T C 0.942 175.585 174.700 -0.096 0.000 1.057 43 T CA 0.771 62.830 62.100 -0.069 0.000 1.136 43 T CB -0.016 68.815 68.868 -0.061 0.000 0.874 43 T HN 0.214 nan 8.240 nan 0.000 0.466 44 K N 0.964 121.304 120.400 -0.099 0.000 2.208 44 K HA 0.727 5.048 4.320 0.001 0.000 0.247 44 K C -0.528 175.987 176.600 -0.142 0.000 0.953 44 K CA -0.924 55.295 56.287 -0.114 0.000 0.837 44 K CB 1.870 34.322 32.500 -0.079 0.000 1.131 44 K HN 0.241 nan 8.250 nan 0.000 0.431 45 A N 1.147 123.869 122.820 -0.163 0.000 2.425 45 A HA 0.432 4.752 4.320 0.001 0.000 0.249 45 A C 0.422 177.949 177.584 -0.095 0.000 1.084 45 A CA 0.004 51.943 52.037 -0.164 0.000 0.781 45 A CB 0.174 19.079 19.000 -0.159 0.000 1.019 45 A HN 0.776 nan 8.150 nan 0.000 0.490 46 G N 0.299 109.052 108.800 -0.078 0.000 2.562 46 G HA2 0.358 4.319 3.960 0.001 0.000 0.275 46 G HA3 0.358 4.319 3.960 0.001 0.000 0.275 46 G C 0.044 174.915 174.900 -0.047 0.000 1.196 46 G CA -0.643 44.424 45.100 -0.054 0.000 0.908 46 G HN 0.915 nan 8.290 nan 0.000 0.524 47 N N -0.820 117.857 118.700 -0.038 0.000 2.401 47 N HA 0.163 4.904 4.740 0.001 0.000 0.255 47 N C 1.468 176.958 175.510 -0.034 0.000 1.110 47 N CA 0.056 53.087 53.050 -0.032 0.000 0.949 47 N CB 0.517 38.988 38.487 -0.027 0.000 1.110 47 N HN 0.451 nan 8.380 nan 0.000 0.490 48 T N -0.653 113.884 114.554 -0.028 0.000 3.169 48 T HA -0.046 4.304 4.350 0.001 0.000 0.250 48 T C 0.797 175.485 174.700 -0.019 0.000 1.111 48 T CA -0.362 61.722 62.100 -0.026 0.000 1.010 48 T CB -0.268 68.597 68.868 -0.005 0.000 0.984 48 T HN 0.345 nan 8.240 nan 0.000 0.537 49 S N 2.102 117.790 115.700 -0.020 0.000 3.869 49 S HA 0.446 4.917 4.470 0.001 0.000 0.241 49 S C 0.222 174.806 174.600 -0.026 0.000 1.363 49 S CA -0.612 57.577 58.200 -0.019 0.000 0.894 49 S CB -0.756 62.434 63.200 -0.016 0.000 1.519 49 S HN 0.626 nan 8.310 nan 0.000 0.470 50 T N -0.534 114.002 114.554 -0.030 0.000 2.901 50 T HA 0.623 4.974 4.350 0.001 0.000 0.293 50 T C -2.338 172.336 174.700 -0.042 0.000 1.084 50 T CA -1.767 60.309 62.100 -0.041 0.000 1.008 50 T CB 0.960 69.797 68.868 -0.052 0.000 1.170 50 T HN 0.060 nan 8.240 nan 0.000 0.509 51 P HA -0.047 nan 4.420 nan 0.000 0.215 51 P C 1.217 178.491 177.300 -0.043 0.000 1.153 51 P CA 0.952 64.010 63.100 -0.070 0.000 0.853 51 P CB -0.014 31.617 31.700 -0.116 0.000 0.788 52 N N -1.292 117.386 118.700 -0.036 0.000 2.396 52 N HA -0.018 4.723 4.740 0.001 0.000 0.180 52 N C 1.428 176.963 175.510 0.042 0.000 1.028 52 N CA 1.558 54.615 53.050 0.011 0.000 0.893 52 N CB -0.575 37.907 38.487 -0.009 0.000 0.967 52 N HN 0.215 nan 8.380 nan 0.000 0.440 53 G N 0.236 109.044 108.800 0.013 0.000 2.136 53 G HA2 -0.247 3.713 3.960 0.001 0.000 0.242 53 G HA3 -0.247 3.713 3.960 0.001 0.000 0.242 53 G C -0.085 174.833 174.900 0.031 0.000 0.989 53 G CA 0.650 45.768 45.100 0.030 0.000 0.682 53 G HN 0.659 nan 8.290 nan 0.000 0.522 54 S N -1.528 114.152 115.700 -0.033 0.000 2.588 54 S HA 0.961 5.432 4.470 0.001 0.000 0.275 54 S C -0.493 174.016 174.600 -0.153 0.000 1.130 54 S CA 0.178 58.276 58.200 -0.169 0.000 0.855 54 S CB 2.461 65.467 63.200 -0.323 0.000 1.116 54 S HN 1.998 nan 8.310 nan 0.000 0.472 55 A N 1.203 123.907 122.820 -0.193 0.000 2.398 55 A HA 0.735 5.056 4.320 0.001 0.000 0.301 55 A C -1.069 176.458 177.584 -0.095 0.000 1.041 55 A CA -0.754 51.218 52.037 -0.108 0.000 0.711 55 A CB 1.514 20.470 19.000 -0.073 0.000 1.240 55 A HN 1.065 nan 8.150 nan 0.000 0.420 56 V N 2.298 122.198 119.914 -0.023 0.000 2.370 56 V HA 0.443 4.564 4.120 0.001 0.000 0.279 56 V C 0.147 176.267 176.094 0.043 0.000 1.029 56 V CA -0.213 62.106 62.300 0.032 0.000 0.870 56 V CB 1.409 33.295 31.823 0.106 0.000 0.984 56 V HN 0.869 nan 8.190 nan 0.000 0.451 57 T N 5.332 119.914 114.554 0.046 0.000 2.781 57 T HA 0.307 4.658 4.350 0.001 0.000 0.305 57 T C -0.005 174.741 174.700 0.076 0.000 1.001 57 T CA -0.384 61.741 62.100 0.042 0.000 0.950 57 T CB 0.226 69.104 68.868 0.016 0.000 0.955 57 T HN 0.693 nan 8.240 nan 0.000 0.471 58 E N 2.049 122.297 120.200 0.080 0.000 2.343 58 E HA 0.280 4.631 4.350 0.001 0.000 0.269 58 E C -0.393 176.273 176.600 0.110 0.000 1.047 58 E CA -0.619 55.844 56.400 0.105 0.000 0.874 58 E CB 1.107 30.860 29.700 0.088 0.000 1.033 58 E HN 0.235 nan 8.360 nan 0.000 0.409 59 L N 3.404 124.723 121.223 0.161 0.000 3.025 59 L HA 0.124 4.465 4.340 0.001 0.000 0.307 59 L C -0.852 176.189 176.870 0.285 0.000 1.303 59 L CA -0.169 54.800 54.840 0.216 0.000 0.817 59 L CB 0.059 42.245 42.059 0.212 0.000 1.227 59 L HN 0.454 nan 8.230 nan 0.000 0.571 60 D N -1.733 118.777 120.400 0.184 0.000 2.478 60 D HA 0.018 4.659 4.640 0.001 0.000 0.269 60 D C 1.356 177.745 176.300 0.147 0.000 1.232 60 D CA -0.338 53.742 54.000 0.133 0.000 1.059 60 D CB 0.598 41.427 40.800 0.049 0.000 1.104 60 D HN -0.113 nan 8.370 nan 0.000 0.566 61 V N -0.146 119.824 119.914 0.093 0.000 2.594 61 V HA -0.184 3.937 4.120 0.001 0.000 0.253 61 V C 2.240 178.349 176.094 0.024 0.000 1.069 61 V CA 2.529 64.867 62.300 0.062 0.000 1.082 61 V CB -1.007 30.856 31.823 0.066 0.000 0.680 61 V HN 0.686 nan 8.190 nan 0.000 0.469 62 A N -0.941 121.903 122.820 0.040 0.000 2.015 62 A HA -0.118 4.203 4.320 0.001 0.000 0.219 62 A C 2.098 179.709 177.584 0.045 0.000 1.163 62 A CA 1.599 53.643 52.037 0.012 0.000 0.646 62 A CB -0.256 18.772 19.000 0.046 0.000 0.806 62 A HN 0.602 nan 8.150 nan 0.000 0.448 63 E N -3.009 117.250 120.200 0.098 0.000 2.389 63 E HA 0.013 4.363 4.350 0.001 0.000 0.199 63 E C -0.424 176.294 176.600 0.195 0.000 0.978 63 E CA 0.103 56.570 56.400 0.111 0.000 0.912 63 E CB 0.315 30.074 29.700 0.097 0.000 0.907 63 E HN 0.667 nan 8.360 nan 0.000 0.494 64 W N 3.158 124.466 121.300 0.013 0.000 2.387 64 W HA 0.333 4.993 4.660 0.001 0.000 0.285 64 W C -2.359 174.170 176.519 0.017 0.000 1.011 64 W CA -2.925 54.436 57.345 0.026 0.000 1.576 64 W CB 1.000 30.484 29.460 0.039 0.000 1.540 64 W HN -0.141 nan 8.180 nan 0.000 0.383 65 P HA -0.089 nan 4.420 nan 0.000 0.222 65 P C 1.676 178.975 177.300 -0.001 0.000 1.147 65 P CA 1.789 64.916 63.100 0.046 0.000 0.790 65 P CB 0.058 31.769 31.700 0.018 0.000 0.780 66 G N 0.136 108.955 108.800 0.031 0.000 2.559 66 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 66 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 66 G C 1.421 176.184 174.900 -0.229 0.000 1.126 66 G CA 1.298 46.393 45.100 -0.009 0.000 0.778 66 G HN 0.398 nan 8.290 nan 0.000 0.543 67 T N -1.407 112.903 114.554 -0.406 0.000 3.055 67 T HA 0.004 4.354 4.350 0.001 0.000 0.265 67 T C 1.163 175.774 174.700 -0.147 0.000 1.111 67 T CA 0.028 61.911 62.100 -0.362 0.000 1.118 67 T CB -0.211 68.433 68.868 -0.372 0.000 0.909 67 T HN 0.161 nan 8.240 nan 0.000 0.501 68 N N 2.694 121.346 118.700 -0.081 0.000 2.292 68 N HA 0.015 4.756 4.740 0.001 0.000 0.258 68 N C 1.119 176.618 175.510 -0.020 0.000 1.261 68 N CA 1.805 54.847 53.050 -0.014 0.000 0.845 68 N CB 0.028 38.520 38.487 0.009 0.000 1.064 68 N HN 0.586 nan 8.380 nan 0.000 0.471 69 T N -0.315 114.233 114.554 -0.011 0.000 7.679 69 T HA -0.265 4.086 4.350 0.001 0.000 0.300 69 T C 0.820 175.499 174.700 -0.034 0.000 2.098 69 T CA 1.498 63.586 62.100 -0.020 0.000 3.313 69 T CB -2.014 66.842 68.868 -0.020 0.000 1.898 69 T HN 0.410 nan 8.240 nan 0.000 1.144 70 L N 1.074 122.268 121.223 -0.049 0.000 2.558 70 L HA 0.464 4.805 4.340 0.001 0.000 0.225 70 L C 2.351 179.188 176.870 -0.055 0.000 1.128 70 L CA 0.532 55.336 54.840 -0.060 0.000 0.868 70 L CB -0.616 41.390 42.059 -0.088 0.000 1.006 70 L HN 0.818 nan 8.230 nan 0.000 0.454 71 G N 1.231 110.006 108.800 -0.042 0.000 2.147 71 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 71 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 71 G C 0.121 175.011 174.900 -0.016 0.000 1.005 71 G CA 0.333 45.418 45.100 -0.025 0.000 0.713 71 G HN 0.320 nan 8.290 nan 0.000 0.515 72 V N -3.514 116.382 119.914 -0.031 0.000 3.159 72 V HA 1.017 5.137 4.120 0.001 0.000 0.308 72 V C -0.124 175.972 176.094 0.003 0.000 1.190 72 V CA 0.118 62.415 62.300 -0.005 0.000 1.037 72 V CB 1.784 33.587 31.823 -0.033 0.000 1.060 72 V HN 2.006 nan 8.190 nan 0.000 0.437 73 S N 1.732 117.497 115.700 0.107 0.000 2.615 73 S HA 0.855 5.325 4.470 0.001 0.000 0.268 73 S C -1.152 173.644 174.600 0.327 0.000 1.146 73 S CA -0.905 57.408 58.200 0.188 0.000 0.818 73 S CB 1.789 65.085 63.200 0.160 0.000 1.111 73 S HN 1.038 nan 8.310 nan 0.000 0.465 74 M N 1.490 121.315 119.600 0.375 0.000 2.744 74 M HA 0.622 5.103 4.480 0.001 0.000 0.283 74 M C -1.071 175.441 176.300 0.355 0.000 1.275 74 M CA -0.582 54.918 55.300 0.334 0.000 0.796 74 M CB 2.488 35.245 32.600 0.261 0.000 1.739 74 M HN 1.011 nan 8.290 nan 0.000 0.454 75 N N -0.145 118.726 118.700 0.284 0.000 2.961 75 N HA 0.515 5.256 4.740 0.001 0.000 0.245 75 N C -1.997 173.627 175.510 0.189 0.000 1.404 75 N CA -1.065 52.133 53.050 0.246 0.000 0.880 75 N CB 2.442 41.114 38.487 0.308 0.000 1.461 75 N HN 0.673 nan 8.380 nan 0.000 0.510 76 R N 1.363 121.958 120.500 0.158 0.000 2.562 76 R HA 0.613 4.954 4.340 0.001 0.000 0.298 76 R C -1.752 174.629 176.300 0.135 0.000 0.961 76 R CA -0.556 55.642 56.100 0.162 0.000 0.881 76 R CB 1.806 32.178 30.300 0.119 0.000 1.159 76 R HN 0.422 nan 8.270 nan 0.000 0.450 77 V N 3.901 123.914 119.914 0.164 0.000 2.531 77 V HA 0.345 4.466 4.120 0.001 0.000 0.301 77 V C -0.735 175.344 176.094 -0.025 0.000 1.034 77 V CA -0.848 61.451 62.300 -0.003 0.000 0.865 77 V CB 1.859 33.643 31.823 -0.064 0.000 0.995 77 V HN 0.824 nan 8.190 nan 0.000 0.424 78 D N 3.688 123.991 120.400 -0.161 0.000 2.185 78 D HA 0.611 5.252 4.640 0.001 0.000 0.247 78 D C -1.200 174.979 176.300 -0.203 0.000 1.027 78 D CA -0.041 53.944 54.000 -0.025 0.000 0.861 78 D CB 2.528 43.323 40.800 -0.009 0.000 1.202 78 D HN 0.337 nan 8.370 nan 0.000 0.453 79 F N 0.717 120.722 119.950 0.091 0.000 2.539 79 F HA 0.450 4.978 4.527 0.002 0.000 0.318 79 F C 0.598 176.408 175.800 0.018 0.000 1.135 79 F CA -1.009 57.021 58.000 0.050 0.000 0.915 79 F CB 1.648 40.673 39.000 0.042 0.000 1.176 79 F HN 0.257 nan 8.300 nan 0.000 0.440 80 A N 3.563 126.478 122.820 0.158 0.000 2.366 80 A HA 0.607 4.928 4.320 0.001 0.000 0.249 80 A C -2.542 175.073 177.584 0.051 0.000 1.084 80 A CA -1.595 50.491 52.037 0.081 0.000 0.794 80 A CB -0.272 18.752 19.000 0.041 0.000 1.034 80 A HN 0.442 nan 8.150 nan 0.000 0.491 81 P HA 0.218 nan 4.420 nan 0.000 0.262 81 P C 0.860 178.104 177.300 -0.094 0.000 1.199 81 P CA 1.893 64.965 63.100 -0.046 0.000 0.763 81 P CB 0.368 32.052 31.700 -0.025 0.000 0.790 82 G N 2.198 110.857 108.800 -0.235 0.000 2.159 82 G HA2 -0.164 3.797 3.960 0.001 0.000 0.256 82 G HA3 -0.164 3.797 3.960 0.001 0.000 0.256 82 G C 0.574 175.294 174.900 -0.299 0.000 0.977 82 G CA -0.189 44.694 45.100 -0.361 0.000 0.652 82 G HN 0.876 nan 8.290 nan 0.000 0.531 83 G N -1.158 107.558 108.800 -0.140 0.000 2.537 83 G HA2 0.631 4.592 3.960 0.001 0.000 0.273 83 G HA3 0.631 4.592 3.960 0.001 0.000 0.273 83 G C -0.168 174.843 174.900 0.185 0.000 1.189 83 G CA 0.758 45.899 45.100 0.068 0.000 0.881 83 G HN 0.941 nan 8.290 nan 0.000 0.535 84 T N -0.551 114.204 114.554 0.334 0.000 2.912 84 T HA 0.370 4.721 4.350 0.001 0.000 0.299 84 T C -0.831 174.140 174.700 0.451 0.000 1.052 84 T CA -0.786 61.605 62.100 0.486 0.000 0.996 84 T CB 1.419 70.577 68.868 0.483 0.000 1.070 84 T HN 0.426 nan 8.240 nan 0.000 0.465 85 N N 5.002 124.068 118.700 0.610 0.000 2.469 85 N HA 0.393 5.133 4.740 0.001 0.000 0.239 85 N C -2.356 173.454 175.510 0.500 0.000 1.053 85 N CA -1.837 51.485 53.050 0.453 0.000 0.937 85 N CB 0.929 39.708 38.487 0.487 0.000 1.163 85 N HN 0.388 nan 8.380 nan 0.000 0.509 86 P HA 0.148 nan 4.420 nan 0.000 0.271 86 P C -2.657 174.913 177.300 0.449 0.000 1.233 86 P CA -1.093 62.230 63.100 0.371 0.000 0.789 86 P CB -0.478 31.393 31.700 0.285 0.000 0.951 87 P HA -0.071 nan 4.420 nan 0.000 0.255 87 P C -0.151 177.253 177.300 0.173 0.000 1.161 87 P CA 1.373 64.602 63.100 0.216 0.000 0.768 87 P CB -0.507 31.263 31.700 0.115 0.000 0.746 88 H N 2.508 121.504 119.070 -0.124 0.000 2.960 88 H HA 0.696 5.253 4.556 0.001 0.000 0.338 88 H C -1.202 173.917 175.328 -0.349 0.000 1.261 88 H CA -1.164 54.727 56.048 -0.262 0.000 1.136 88 H CB 1.149 30.660 29.762 -0.418 0.000 1.875 88 H HN 0.123 nan 8.280 nan 0.000 0.550 89 I N 1.153 121.562 120.570 -0.268 0.000 2.686 89 I HA 0.181 4.351 4.170 0.001 0.000 0.295 89 I C -0.785 175.168 176.117 -0.273 0.000 1.114 89 I CA -0.672 60.524 61.300 -0.175 0.000 1.038 89 I CB 2.415 40.383 38.000 -0.054 0.000 1.238 89 I HN 0.497 nan 8.210 nan 0.000 0.420 90 H N 6.203 125.387 119.070 0.190 0.000 2.623 90 H HA 0.245 4.802 4.556 0.001 0.000 0.299 90 H C -1.905 173.457 175.328 0.057 0.000 1.052 90 H CA -1.974 54.138 56.048 0.106 0.000 1.231 90 H CB 1.313 31.172 29.762 0.161 0.000 1.389 90 H HN 0.332 nan 8.280 nan 0.000 0.469 91 P HA -0.063 nan 4.420 nan 0.000 0.220 91 P C 0.647 177.981 177.300 0.056 0.000 1.148 91 P CA 0.951 64.085 63.100 0.055 0.000 0.803 91 P CB 0.527 32.240 31.700 0.022 0.000 0.782 92 R N -0.986 119.551 120.500 0.062 0.000 2.659 92 R HA 0.614 4.955 4.340 0.001 0.000 0.418 92 R C -0.147 176.184 176.300 0.052 0.000 1.076 92 R CA -0.121 56.003 56.100 0.039 0.000 1.093 92 R CB 1.088 31.394 30.300 0.011 0.000 1.400 92 R HN 0.080 nan 8.270 nan 0.000 0.583 93 A N -0.418 122.461 122.820 0.099 0.000 2.583 93 A HA 0.452 4.772 4.320 0.001 0.000 0.292 93 A C -0.800 176.883 177.584 0.164 0.000 1.045 93 A CA -0.625 51.484 52.037 0.121 0.000 0.672 93 A CB 1.319 20.399 19.000 0.135 0.000 1.283 93 A HN 0.002 nan 8.150 nan 0.000 0.419 94 T N 1.313 115.939 114.554 0.120 0.000 2.889 94 T HA 0.503 4.854 4.350 0.001 0.000 0.291 94 T C -0.099 174.645 174.700 0.072 0.000 0.995 94 T CA -0.011 62.134 62.100 0.076 0.000 1.092 94 T CB 0.955 69.832 68.868 0.016 0.000 0.954 94 T HN 0.632 nan 8.240 nan 0.000 0.506 95 E N 2.303 122.494 120.200 -0.014 0.000 2.195 95 E HA 0.604 4.955 4.350 0.001 0.000 0.271 95 E C -1.399 175.058 176.600 -0.239 0.000 0.923 95 E CA -0.735 55.523 56.400 -0.236 0.000 0.790 95 E CB 1.335 30.925 29.700 -0.184 0.000 1.155 95 E HN 0.553 nan 8.360 nan 0.000 0.402 96 I N 3.595 123.943 120.570 -0.369 0.000 2.468 96 I HA 0.605 4.776 4.170 0.001 0.000 0.285 96 I C -0.759 175.034 176.117 -0.539 0.000 1.039 96 I CA -0.321 60.752 61.300 -0.377 0.000 1.074 96 I CB 1.342 39.192 38.000 -0.250 0.000 1.228 96 I HN 0.632 nan 8.210 nan 0.000 0.436 97 G N 6.713 114.950 108.800 -0.938 0.000 2.658 97 G HA2 0.665 4.625 3.960 0.001 0.000 0.292 97 G HA3 0.665 4.625 3.960 0.001 0.000 0.292 97 G C -1.779 172.627 174.900 -0.824 0.000 1.320 97 G CA -0.753 43.773 45.100 -0.957 0.000 0.933 97 G HN 0.554 nan 8.290 nan 0.000 0.476 98 M N 1.218 120.588 119.600 -0.384 0.000 2.327 98 M HA 0.530 5.011 4.480 0.001 0.000 0.298 98 M C -1.240 175.037 176.300 -0.039 0.000 1.065 98 M CA -0.707 54.484 55.300 -0.181 0.000 0.916 98 M CB 2.143 34.663 32.600 -0.134 0.000 1.630 98 M HN 0.271 nan 8.290 nan 0.000 0.442 99 V N 6.218 126.148 119.914 0.027 0.000 2.488 99 V HA 0.106 4.227 4.120 0.001 0.000 0.277 99 V C 0.878 176.892 176.094 -0.133 0.000 1.046 99 V CA -0.160 62.143 62.300 0.005 0.000 0.986 99 V CB 1.408 33.257 31.823 0.042 0.000 0.989 99 V HN 0.966 nan 8.190 nan 0.000 0.475 100 M N 3.652 123.055 119.600 -0.329 0.000 2.552 100 M HA 0.204 4.684 4.480 0.001 0.000 0.264 100 M C 0.585 176.659 176.300 -0.376 0.000 1.159 100 M CA 1.068 56.075 55.300 -0.487 0.000 1.176 100 M CB -0.388 31.576 32.600 -1.060 0.000 1.327 100 M HN 0.768 nan 8.290 nan 0.000 0.481 101 K N -0.688 119.508 120.400 -0.340 0.000 2.551 101 K HA 0.572 4.892 4.320 0.001 0.000 0.269 101 K C -0.109 176.475 176.600 -0.027 0.000 0.949 101 K CA -0.152 56.074 56.287 -0.101 0.000 0.849 101 K CB 2.205 34.721 32.500 0.027 0.000 1.411 101 K HN 0.186 nan 8.250 nan 0.000 0.432 102 G N 1.366 110.164 108.800 -0.003 0.000 2.698 102 G HA2 -0.150 3.810 3.960 0.001 0.000 0.225 102 G HA3 -0.150 3.810 3.960 0.001 0.000 0.225 102 G C -1.457 173.425 174.900 -0.031 0.000 1.345 102 G CA -0.445 44.653 45.100 -0.004 0.000 0.871 102 G HN 0.706 nan 8.290 nan 0.000 0.540 103 E N -0.287 119.883 120.200 -0.049 0.000 2.220 103 E HA 0.561 4.912 4.350 0.001 0.000 0.256 103 E C -0.513 176.023 176.600 -0.106 0.000 0.881 103 E CA -0.517 55.850 56.400 -0.056 0.000 0.766 103 E CB 1.749 31.429 29.700 -0.033 0.000 1.187 103 E HN 0.475 nan 8.360 nan 0.000 0.419 104 L N 3.544 124.696 121.223 -0.119 0.000 2.333 104 L HA 0.385 4.726 4.340 0.001 0.000 0.280 104 L C -0.638 176.173 176.870 -0.099 0.000 1.004 104 L CA -1.164 53.563 54.840 -0.188 0.000 0.820 104 L CB 1.366 43.246 42.059 -0.299 0.000 1.247 104 L HN 0.375 nan 8.230 nan 0.000 0.416 105 L N 5.103 126.318 121.223 -0.014 0.000 2.369 105 L HA 0.318 4.659 4.340 0.001 0.000 0.279 105 L C -0.519 176.319 176.870 -0.052 0.000 1.108 105 L CA 0.294 55.162 54.840 0.046 0.000 0.852 105 L CB 0.946 43.134 42.059 0.216 0.000 1.169 105 L HN 0.281 nan 8.230 nan 0.000 0.452 106 V N 5.331 125.130 119.914 -0.192 0.000 2.370 106 V HA 0.760 4.880 4.120 0.001 0.000 0.283 106 V C 0.614 176.420 176.094 -0.480 0.000 1.023 106 V CA -0.219 61.843 62.300 -0.398 0.000 0.857 106 V CB 1.153 32.664 31.823 -0.519 0.000 0.985 106 V HN 0.916 nan 8.190 nan 0.000 0.443 107 G N 4.558 112.809 108.800 -0.916 0.000 2.513 107 G HA2 0.768 4.729 3.960 0.001 0.000 0.317 107 G HA3 0.768 4.729 3.960 0.001 0.000 0.317 107 G C -1.380 173.208 174.900 -0.520 0.000 1.277 107 G CA -0.491 44.099 45.100 -0.850 0.000 0.955 107 G HN 0.527 nan 8.290 nan 0.000 0.484 108 I N 1.169 121.648 120.570 -0.152 0.000 2.465 108 I HA 0.408 4.578 4.170 0.001 0.000 0.291 108 I C -0.467 175.730 176.117 0.132 0.000 1.014 108 I CA -0.481 60.822 61.300 0.004 0.000 1.093 108 I CB 2.183 40.181 38.000 -0.003 0.000 1.267 108 I HN 0.213 nan 8.210 nan 0.000 0.431 109 L N 5.351 126.653 121.223 0.132 0.000 2.313 109 L HA 0.704 5.045 4.340 0.001 0.000 0.283 109 L C 0.795 177.745 176.870 0.134 0.000 1.013 109 L CA -0.377 54.548 54.840 0.141 0.000 0.816 109 L CB 1.500 43.635 42.059 0.126 0.000 1.236 109 L HN 0.740 nan 8.230 nan 0.000 0.419 110 G N 1.203 110.096 108.800 0.155 0.000 2.606 110 G HA2 0.362 4.323 3.960 0.001 0.000 0.252 110 G HA3 0.362 4.323 3.960 0.001 0.000 0.252 110 G C 0.296 175.242 174.900 0.078 0.000 1.206 110 G CA -0.172 45.007 45.100 0.132 0.000 0.861 110 G HN 0.661 nan 8.290 nan 0.000 0.561 111 S N 0.342 116.079 115.700 0.061 0.000 2.640 111 S HA 0.114 4.584 4.470 0.001 0.000 0.262 111 S C 1.648 176.268 174.600 0.034 0.000 1.232 111 S CA -0.157 58.069 58.200 0.042 0.000 0.988 111 S CB 0.643 63.863 63.200 0.034 0.000 1.034 111 S HN 0.628 nan 8.310 nan 0.000 0.569 112 L N 0.528 121.766 121.223 0.024 0.000 2.079 112 L HA -0.048 4.293 4.340 0.001 0.000 0.210 112 L C 1.521 178.402 176.870 0.018 0.000 1.081 112 L CA 2.020 56.870 54.840 0.018 0.000 0.752 112 L CB -0.934 41.133 42.059 0.012 0.000 0.896 112 L HN 0.679 nan 8.230 nan 0.000 0.433 113 D N -1.314 119.098 120.400 0.020 0.000 2.371 113 D HA -0.030 4.611 4.640 0.001 0.000 0.221 113 D C 1.666 177.982 176.300 0.026 0.000 0.986 113 D CA 0.729 54.740 54.000 0.020 0.000 0.899 113 D CB 0.197 41.008 40.800 0.018 0.000 0.902 113 D HN 0.264 nan 8.370 nan 0.000 0.530 114 S N -0.901 114.820 115.700 0.035 0.000 2.582 114 S HA 0.308 4.779 4.470 0.001 0.000 0.234 114 S C 1.335 175.954 174.600 0.032 0.000 0.961 114 S CA 0.230 58.459 58.200 0.049 0.000 0.953 114 S CB 0.684 63.933 63.200 0.082 0.000 0.800 114 S HN 0.355 nan 8.310 nan 0.000 0.471 115 G N 3.076 111.887 108.800 0.018 0.000 2.225 115 G HA2 -0.323 3.638 3.960 0.001 0.000 0.267 115 G HA3 -0.323 3.638 3.960 0.001 0.000 0.267 115 G C 0.097 174.996 174.900 -0.002 0.000 1.024 115 G CA 0.101 45.203 45.100 0.003 0.000 0.784 115 G HN 0.477 nan 8.290 nan 0.000 0.507 116 N N -1.037 117.670 118.700 0.011 0.000 2.716 116 N HA -0.157 4.584 4.740 0.001 0.000 0.250 116 N C 0.450 175.954 175.510 -0.010 0.000 1.033 116 N CA 1.897 54.956 53.050 0.014 0.000 0.727 116 N CB -0.510 37.984 38.487 0.011 0.000 0.950 116 N HN 0.825 nan 8.380 nan 0.000 0.541 117 K N 0.351 120.730 120.400 -0.035 0.000 2.401 117 K HA 0.145 4.466 4.320 0.001 0.000 0.278 117 K C 0.388 176.892 176.600 -0.160 0.000 1.018 117 K CA -0.383 55.810 56.287 -0.157 0.000 0.981 117 K CB 0.680 32.995 32.500 -0.308 0.000 0.933 117 K HN 0.109 nan 8.250 nan 0.000 0.477 118 L N 4.944 126.058 121.223 -0.183 0.000 2.265 118 L HA 0.259 4.600 4.340 0.001 0.000 0.289 118 L C -1.507 175.250 176.870 -0.188 0.000 1.033 118 L CA -0.222 54.569 54.840 -0.081 0.000 0.814 118 L CB 0.254 42.322 42.059 0.016 0.000 1.203 118 L HN 0.376 nan 8.230 nan 0.000 0.423 119 Y N 3.724 124.019 120.300 -0.008 0.000 2.341 119 Y HA 0.615 5.166 4.550 0.001 0.000 0.340 119 Y C 0.488 176.352 175.900 -0.060 0.000 0.997 119 Y CA -0.203 57.882 58.100 -0.025 0.000 1.149 119 Y CB 1.466 39.908 38.460 -0.030 0.000 1.171 119 Y HN 0.699 nan 8.280 nan 0.000 0.494 120 S N 4.321 120.067 115.700 0.077 0.000 2.540 120 S HA 0.861 5.331 4.470 0.001 0.000 0.275 120 S C -1.121 173.489 174.600 0.017 0.000 1.123 120 S CA -1.065 57.137 58.200 0.003 0.000 0.907 120 S CB 2.653 65.863 63.200 0.016 0.000 1.081 120 S HN 0.756 nan 8.310 nan 0.000 0.476 121 R N 1.192 121.683 120.500 -0.016 0.000 2.643 121 R HA 0.600 4.941 4.340 0.001 0.000 0.269 121 R C -1.923 174.370 176.300 -0.011 0.000 1.037 121 R CA -0.718 55.383 56.100 0.001 0.000 0.894 121 R CB 1.923 32.228 30.300 0.008 0.000 1.238 121 R HN 0.635 nan 8.270 nan 0.000 0.459 122 V N 4.199 124.117 119.914 0.007 0.000 2.427 122 V HA 0.216 4.337 4.120 0.001 0.000 0.268 122 V C -0.199 175.894 176.094 -0.002 0.000 1.046 122 V CA -0.339 61.962 62.300 0.002 0.000 0.970 122 V CB 1.142 32.974 31.823 0.015 0.000 1.001 122 V HN 0.417 nan 8.190 nan 0.000 0.476 123 V N 7.190 127.096 119.914 -0.013 0.000 2.394 123 V HA 0.523 4.643 4.120 0.001 0.000 0.282 123 V C 0.395 176.493 176.094 0.006 0.000 1.031 123 V CA -0.636 61.672 62.300 0.015 0.000 0.881 123 V CB 1.379 33.235 31.823 0.056 0.000 0.982 123 V HN 0.833 nan 8.190 nan 0.000 0.451 124 R N 2.434 122.940 120.500 0.009 0.000 2.944 124 R HA 0.786 5.127 4.340 0.001 0.000 0.233 124 R C 0.014 176.307 176.300 -0.011 0.000 1.346 124 R CA -0.795 55.301 56.100 -0.006 0.000 1.082 124 R CB 1.119 31.416 30.300 -0.005 0.000 1.434 124 R HN 0.761 nan 8.270 nan 0.000 0.510 125 A N 0.479 123.284 122.820 -0.025 0.000 2.580 125 A HA 0.299 4.620 4.320 0.001 0.000 0.244 125 A C 1.169 178.734 177.584 -0.031 0.000 1.045 125 A CA 1.260 53.273 52.037 -0.041 0.000 0.761 125 A CB -1.027 17.950 19.000 -0.039 0.000 0.962 125 A HN 0.926 nan 8.150 nan 0.000 0.512 126 G N 1.831 110.605 108.800 -0.042 0.000 2.199 126 G HA2 -0.220 3.741 3.960 0.001 0.000 0.254 126 G HA3 -0.220 3.741 3.960 0.001 0.000 0.254 126 G C 0.050 174.934 174.900 -0.026 0.000 0.982 126 G CA 0.556 45.635 45.100 -0.035 0.000 0.632 126 G HN 0.896 nan 8.290 nan 0.000 0.529 127 E N 1.122 121.316 120.200 -0.010 0.000 2.313 127 E HA 0.538 4.889 4.350 0.001 0.000 0.272 127 E C 0.517 177.125 176.600 0.014 0.000 1.038 127 E CA 0.232 56.636 56.400 0.007 0.000 0.863 127 E CB 1.117 30.831 29.700 0.025 0.000 1.060 127 E HN 0.424 nan 8.360 nan 0.000 0.402 128 T N -0.864 113.689 114.554 -0.001 0.000 2.930 128 T HA 0.727 5.078 4.350 0.001 0.000 0.290 128 T C -0.562 174.160 174.700 0.037 0.000 1.052 128 T CA -0.906 61.152 62.100 -0.070 0.000 1.017 128 T CB 0.744 69.528 68.868 -0.140 0.000 1.137 128 T HN 0.435 nan 8.240 nan 0.000 0.511 129 F N -1.147 118.769 119.950 -0.056 0.000 2.645 129 F HA 0.862 5.390 4.527 0.001 0.000 0.310 129 F C -1.560 174.189 175.800 -0.086 0.000 1.102 129 F CA -1.571 56.389 58.000 -0.067 0.000 0.952 129 F CB 1.387 40.353 39.000 -0.056 0.000 1.326 129 F HN 0.628 nan 8.300 nan 0.000 0.456 130 V N 3.623 123.616 119.914 0.132 0.000 2.686 130 V HA 0.631 4.752 4.120 0.001 0.000 0.306 130 V C -1.503 174.609 176.094 0.029 0.000 1.065 130 V CA -0.760 61.546 62.300 0.010 0.000 0.894 130 V CB 1.946 33.731 31.823 -0.063 0.000 1.004 130 V HN 0.711 nan 8.190 nan 0.000 0.424 131 I N 7.800 128.361 120.570 -0.015 0.000 2.390 131 I HA 0.431 4.601 4.170 0.001 0.000 0.283 131 I C -2.461 173.602 176.117 -0.090 0.000 1.016 131 I CA -2.421 58.811 61.300 -0.115 0.000 1.151 131 I CB 1.333 39.129 38.000 -0.339 0.000 1.293 131 I HN 0.408 nan 8.210 nan 0.000 0.458 132 P HA 0.040 nan 4.420 nan 0.000 0.266 132 P C 0.038 177.337 177.300 -0.002 0.000 1.195 132 P CA -0.347 62.733 63.100 -0.032 0.000 0.768 132 P CB 0.405 32.086 31.700 -0.032 0.000 0.838 133 R N 2.828 123.343 120.500 0.025 0.000 2.504 133 R HA 0.038 4.379 4.340 0.001 0.000 0.302 133 R C 0.930 177.265 176.300 0.057 0.000 0.893 133 R CA 1.003 57.138 56.100 0.058 0.000 1.138 133 R CB -1.471 28.856 30.300 0.045 0.000 0.880 133 R HN 0.813 nan 8.270 nan 0.000 0.415 134 G N 3.118 111.971 108.800 0.088 0.000 2.162 134 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 134 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 134 G C 0.089 175.028 174.900 0.063 0.000 0.976 134 G CA 0.373 45.517 45.100 0.073 0.000 0.655 134 G HN 0.520 nan 8.290 nan 0.000 0.533 135 L N 0.187 121.449 121.223 0.066 0.000 2.357 135 L HA 0.569 4.910 4.340 0.001 0.000 0.273 135 L C 1.202 178.157 176.870 0.141 0.000 1.080 135 L CA -0.860 54.024 54.840 0.072 0.000 0.803 135 L CB 1.382 43.469 42.059 0.047 0.000 1.174 135 L HN 0.279 nan 8.230 nan 0.000 0.443 136 M N 3.998 123.666 119.600 0.113 0.000 2.228 136 M HA 0.175 4.656 4.480 0.001 0.000 0.351 136 M C -0.679 175.727 176.300 0.176 0.000 1.233 136 M CA 0.302 55.665 55.300 0.105 0.000 1.129 136 M CB 0.153 32.795 32.600 0.070 0.000 1.604 136 M HN 0.634 nan 8.290 nan 0.000 0.457 137 H N 2.741 121.742 119.070 -0.115 0.000 2.981 137 H HA 0.636 5.192 4.556 0.001 0.000 0.327 137 H C -2.003 173.309 175.328 -0.026 0.000 1.342 137 H CA -0.990 54.979 56.048 -0.133 0.000 1.123 137 H CB 0.858 30.501 29.762 -0.198 0.000 1.851 137 H HN 0.733 nan 8.280 nan 0.000 0.531 138 F N -0.894 119.055 119.950 -0.002 0.000 2.741 138 F HA 0.691 5.219 4.527 0.001 0.000 0.313 138 F C -1.921 173.963 175.800 0.139 0.000 1.153 138 F CA -0.989 57.067 58.000 0.093 0.000 0.931 138 F CB 1.682 40.747 39.000 0.108 0.000 1.335 138 F HN 0.496 nan 8.300 nan 0.000 0.460 139 Q N 1.280 121.368 119.800 0.479 0.000 2.359 139 Q HA 0.650 4.991 4.340 0.001 0.000 0.274 139 Q C -2.101 174.164 176.000 0.441 0.000 1.074 139 Q CA -0.474 55.497 55.803 0.279 0.000 0.810 139 Q CB 3.145 31.975 28.738 0.154 0.000 1.342 139 Q HN 0.697 nan 8.270 nan 0.000 0.427 140 F N 1.909 121.901 119.950 0.070 0.000 2.557 140 F HA 0.474 5.002 4.527 0.001 0.000 0.316 140 F C -0.966 174.767 175.800 -0.111 0.000 1.141 140 F CA -0.866 57.170 58.000 0.059 0.000 0.922 140 F CB 1.385 40.480 39.000 0.158 0.000 1.194 140 F HN 0.491 nan 8.300 nan 0.000 0.443 141 N N 4.480 122.830 118.700 -0.583 0.000 2.399 141 N HA 0.144 4.885 4.740 0.001 0.000 0.259 141 N C 0.520 175.743 175.510 -0.478 0.000 1.160 141 N CA 0.093 52.858 53.050 -0.476 0.000 0.946 141 N CB 1.208 39.512 38.487 -0.305 0.000 1.156 141 N HN 0.571 nan 8.380 nan 0.000 0.489 142 V N 1.447 121.230 119.914 -0.219 0.000 3.647 142 V HA 0.496 4.617 4.120 0.001 0.000 0.279 142 V C 1.066 177.127 176.094 -0.055 0.000 1.314 142 V CA 0.133 62.384 62.300 -0.081 0.000 1.125 142 V CB -0.343 31.521 31.823 0.069 0.000 0.907 142 V HN 0.410 nan 8.190 nan 0.000 0.434 143 G N 0.225 108.979 108.800 -0.077 0.000 2.535 143 G HA2 0.414 4.375 3.960 0.001 0.000 0.303 143 G HA3 0.414 4.375 3.960 0.001 0.000 0.303 143 G C 0.318 175.196 174.900 -0.036 0.000 1.237 143 G CA -0.587 44.489 45.100 -0.040 0.000 0.986 143 G HN 0.263 nan 8.290 nan 0.000 0.494 144 K N -0.867 119.524 120.400 -0.015 0.000 2.367 144 K HA 0.095 4.416 4.320 0.001 0.000 0.194 144 K C 0.922 177.522 176.600 -0.000 0.000 1.027 144 K CA 0.394 56.676 56.287 -0.008 0.000 1.075 144 K CB 0.388 32.888 32.500 0.000 0.000 0.845 144 K HN 0.588 nan 8.250 nan 0.000 0.529 145 T N -1.714 112.843 114.554 0.005 0.000 2.949 145 T HA 0.226 4.577 4.350 0.001 0.000 0.287 145 T C -0.204 174.518 174.700 0.037 0.000 1.034 145 T CA -0.984 61.130 62.100 0.022 0.000 1.018 145 T CB 2.128 71.014 68.868 0.030 0.000 1.135 145 T HN 0.025 nan 8.240 nan 0.000 0.532 146 E N 0.085 120.322 120.200 0.062 0.000 2.384 146 E HA 0.445 4.796 4.350 0.001 0.000 0.266 146 E C -0.490 176.197 176.600 0.145 0.000 1.012 146 E CA -0.641 55.820 56.400 0.102 0.000 0.901 146 E CB 0.422 30.180 29.700 0.097 0.000 0.967 146 E HN 0.854 nan 8.360 nan 0.000 0.435 147 A N 4.009 126.952 122.820 0.206 0.000 2.354 147 A HA 0.635 4.956 4.320 0.001 0.000 0.321 147 A C -1.580 176.275 177.584 0.452 0.000 1.125 147 A CA -0.617 51.556 52.037 0.226 0.000 0.799 147 A CB 0.903 19.940 19.000 0.062 0.000 1.293 147 A HN 0.679 nan 8.150 nan 0.000 0.452 148 Y N -0.645 119.795 120.300 0.233 0.000 2.552 148 Y HA 0.727 5.278 4.550 0.001 0.000 0.337 148 Y C -1.035 175.012 175.900 0.245 0.000 1.094 148 Y CA -1.322 56.943 58.100 0.274 0.000 1.028 148 Y CB 1.268 39.825 38.460 0.161 0.000 1.321 148 Y HN 0.965 nan 8.280 nan 0.000 0.456 149 M N 2.783 122.601 119.600 0.364 0.000 2.550 149 M HA 0.890 5.371 4.480 0.001 0.000 0.292 149 M C -2.211 174.248 176.300 0.265 0.000 1.221 149 M CA -1.162 54.270 55.300 0.221 0.000 0.873 149 M CB 2.570 35.388 32.600 0.365 0.000 1.727 149 M HN 0.440 nan 8.290 nan 0.000 0.459 150 V N 2.652 122.653 119.914 0.145 0.000 2.487 150 V HA 0.737 4.858 4.120 0.001 0.000 0.298 150 V C -0.303 175.798 176.094 0.011 0.000 1.028 150 V CA -0.638 61.736 62.300 0.123 0.000 0.860 150 V CB 1.630 33.525 31.823 0.120 0.000 0.991 150 V HN 0.805 nan 8.190 nan 0.000 0.427 151 V N 2.183 122.089 119.914 -0.014 0.000 2.960 151 V HA 0.918 5.039 4.120 0.001 0.000 0.315 151 V C -0.246 175.690 176.094 -0.263 0.000 1.087 151 V CA -0.345 61.832 62.300 -0.206 0.000 0.982 151 V CB 2.360 34.027 31.823 -0.261 0.000 1.039 151 V HN 0.720 nan 8.190 nan 0.000 0.437 152 S N 1.494 116.954 115.700 -0.401 0.000 2.600 152 S HA 0.910 5.381 4.470 0.001 0.000 0.300 152 S C -1.166 173.109 174.600 -0.543 0.000 1.087 152 S CA -0.277 57.747 58.200 -0.293 0.000 0.965 152 S CB 1.512 64.636 63.200 -0.127 0.000 1.089 152 S HN 0.663 nan 8.310 nan 0.000 0.496 153 F N 1.541 121.469 119.950 -0.037 0.000 2.620 153 F HA 0.430 4.958 4.527 0.002 0.000 0.320 153 F C 0.800 176.573 175.800 -0.044 0.000 1.069 153 F CA -1.102 56.862 58.000 -0.059 0.000 0.953 153 F CB 1.160 40.110 39.000 -0.083 0.000 1.322 153 F HN 0.562 nan 8.300 nan 0.000 0.479 154 N N 0.534 119.334 118.700 0.166 0.000 2.558 154 N HA 0.186 4.927 4.740 0.001 0.000 0.281 154 N C -0.875 174.674 175.510 0.066 0.000 1.219 154 N CA 0.055 53.151 53.050 0.076 0.000 0.942 154 N CB 1.043 39.552 38.487 0.037 0.000 1.241 154 N HN 0.439 nan 8.380 nan 0.000 0.511 155 S N -0.125 115.624 115.700 0.082 0.000 2.537 155 S HA 0.139 4.610 4.470 0.001 0.000 0.271 155 S C 0.458 175.070 174.600 0.020 0.000 1.148 155 S CA -0.652 57.566 58.200 0.030 0.000 0.868 155 S CB 1.255 64.458 63.200 0.004 0.000 1.115 155 S HN 0.361 nan 8.310 nan 0.000 0.461 156 Q N 2.026 121.827 119.800 0.002 0.000 2.378 156 Q HA 0.158 4.499 4.340 0.001 0.000 0.205 156 Q C 0.360 176.361 176.000 0.002 0.000 0.954 156 Q CA 0.754 56.559 55.803 0.004 0.000 0.901 156 Q CB -0.108 28.634 28.738 0.007 0.000 0.981 156 Q HN 0.572 nan 8.270 nan 0.000 0.483 157 N N 0.541 119.225 118.700 -0.027 0.000 2.722 157 N HA 0.143 4.883 4.740 0.001 0.000 0.242 157 N C -2.345 173.107 175.510 -0.096 0.000 1.398 157 N CA -1.256 51.765 53.050 -0.048 0.000 0.755 157 N CB 1.392 39.880 38.487 0.002 0.000 1.268 157 N HN -0.075 nan 8.380 nan 0.000 0.522 158 P HA 0.023 nan 4.420 nan 0.000 0.216 158 P C 0.751 177.996 177.300 -0.092 0.000 1.150 158 P CA 1.324 64.281 63.100 -0.239 0.000 0.837 158 P CB 0.114 31.371 31.700 -0.738 0.000 0.786 159 G N 0.317 109.062 108.800 -0.093 0.000 2.733 159 G HA2 -0.144 3.817 3.960 0.001 0.000 0.686 159 G HA3 -0.144 3.817 3.960 0.001 0.000 0.686 159 G C -1.159 173.761 174.900 0.034 0.000 1.373 159 G CA -0.293 44.794 45.100 -0.022 0.000 0.838 159 G HN 0.491 nan 8.290 nan 0.000 0.588 160 I N 0.628 121.169 120.570 -0.048 0.000 2.534 160 I HA 0.576 4.747 4.170 0.001 0.000 0.288 160 I C -0.357 175.622 176.117 -0.229 0.000 1.077 160 I CA -1.143 60.040 61.300 -0.194 0.000 1.051 160 I CB 1.932 39.712 38.000 -0.367 0.000 1.234 160 I HN 0.508 nan 8.210 nan 0.000 0.425 161 V N 8.458 128.234 119.914 -0.230 0.000 2.277 161 V HA 0.311 4.431 4.120 0.001 0.000 0.269 161 V C -0.260 175.761 176.094 -0.121 0.000 1.036 161 V CA -0.266 61.960 62.300 -0.123 0.000 0.821 161 V CB 0.444 32.225 31.823 -0.070 0.000 1.052 161 V HN 0.478 nan 8.190 nan 0.000 0.462 162 F N 3.522 123.472 119.950 0.001 0.000 2.471 162 F HA 0.135 4.663 4.527 0.001 0.000 0.365 162 F C 1.528 177.310 175.800 -0.029 0.000 1.095 162 F CA 0.067 58.075 58.000 0.013 0.000 1.174 162 F CB 1.309 40.316 39.000 0.013 0.000 1.105 162 F HN 0.281 nan 8.300 nan 0.000 0.535 163 V N 5.617 125.623 119.914 0.154 0.000 2.261 163 V HA -0.233 3.888 4.120 0.001 0.000 0.246 163 V C -0.653 175.393 176.094 -0.079 0.000 1.047 163 V CA 1.804 64.114 62.300 0.017 0.000 1.015 163 V CB -1.412 30.420 31.823 0.015 0.000 0.642 163 V HN 0.597 nan 8.190 nan 0.000 0.446 164 P HA -0.151 nan 4.420 nan 0.000 0.214 164 P C 1.949 178.882 177.300 -0.613 0.000 1.163 164 P CA 1.237 64.185 63.100 -0.253 0.000 0.883 164 P CB -0.122 31.526 31.700 -0.087 0.000 0.788 165 L N -0.880 120.120 121.223 -0.372 0.000 2.083 165 L HA -0.117 4.224 4.340 0.001 0.000 0.209 165 L C 1.985 178.770 176.870 -0.143 0.000 1.083 165 L CA 2.211 56.913 54.840 -0.230 0.000 0.752 165 L CB -1.620 40.464 42.059 0.041 0.000 0.899 165 L HN -0.056 nan 8.230 nan 0.000 0.433 166 T N -0.350 114.144 114.554 -0.100 0.000 2.777 166 T HA -0.111 4.240 4.350 0.001 0.000 0.266 166 T C 1.980 176.557 174.700 -0.205 0.000 1.040 166 T CA 1.461 63.503 62.100 -0.096 0.000 1.141 166 T CB -0.244 68.591 68.868 -0.054 0.000 0.868 166 T HN 0.256 nan 8.240 nan 0.000 0.444 167 L N -0.499 120.498 121.223 -0.375 0.000 2.056 167 L HA 0.003 4.344 4.340 0.001 0.000 0.207 167 L C 1.763 178.207 176.870 -0.710 0.000 1.078 167 L CA 1.734 56.189 54.840 -0.642 0.000 0.749 167 L CB -0.257 41.136 42.059 -1.110 0.000 0.901 167 L HN 0.334 nan 8.230 nan 0.000 0.433 168 F N -2.136 117.683 119.950 -0.219 0.000 2.720 168 F HA 0.241 4.768 4.527 0.001 0.000 0.301 168 F C 1.509 177.289 175.800 -0.034 0.000 1.103 168 F CA 0.145 58.065 58.000 -0.133 0.000 1.291 168 F CB 0.549 39.447 39.000 -0.170 0.000 1.086 168 F HN -0.045 nan 8.300 nan 0.000 0.592 169 G N 0.142 108.988 108.800 0.075 0.000 4.552 169 G HA2 0.183 4.144 3.960 0.001 0.000 0.281 169 G HA3 0.183 4.144 3.960 0.001 0.000 0.281 169 G C 0.016 174.956 174.900 0.067 0.000 1.037 169 G CA -0.110 45.068 45.100 0.130 0.000 0.806 169 G HN 0.134 nan 8.290 nan 0.000 0.495 170 S N -0.117 115.596 115.700 0.022 0.000 2.634 170 S HA 0.365 4.836 4.470 0.001 0.000 0.254 170 S C -0.595 174.022 174.600 0.029 0.000 1.299 170 S CA -0.215 57.994 58.200 0.015 0.000 0.974 170 S CB 1.420 64.612 63.200 -0.013 0.000 1.001 170 S HN 0.074 nan 8.310 nan 0.000 0.584 171 D N 2.315 122.729 120.400 0.024 0.000 2.440 171 D HA 0.435 5.076 4.640 0.001 0.000 0.252 171 D C -1.992 174.318 176.300 0.017 0.000 1.180 171 D CA -0.729 53.286 54.000 0.025 0.000 0.894 171 D CB 1.269 42.086 40.800 0.028 0.000 1.111 171 D HN 0.536 nan 8.370 nan 0.000 0.544 172 P HA 0.456 nan 4.420 nan 0.000 0.281 172 P C -2.859 174.453 177.300 0.020 0.000 1.264 172 P CA -1.460 61.653 63.100 0.021 0.000 0.824 172 P CB 0.349 32.060 31.700 0.018 0.000 1.092 173 P HA 0.125 nan 4.420 nan 0.000 0.268 173 P C 0.083 177.392 177.300 0.015 0.000 1.208 173 P CA 0.099 63.217 63.100 0.030 0.000 0.777 173 P CB 0.229 31.963 31.700 0.057 0.000 0.875 174 I N 3.716 124.284 120.570 -0.004 0.000 2.683 174 I HA 0.020 4.191 4.170 0.001 0.000 0.286 174 I C -1.747 174.375 176.117 0.008 0.000 1.175 174 I CA -1.572 59.719 61.300 -0.016 0.000 1.429 174 I CB -0.227 37.741 38.000 -0.054 0.000 1.371 174 I HN 0.221 nan 8.210 nan 0.000 0.569 175 P HA -0.028 nan 4.420 nan 0.000 0.265 175 P C 0.665 177.980 177.300 0.026 0.000 1.187 175 P CA 0.197 63.307 63.100 0.018 0.000 0.766 175 P CB 0.441 32.148 31.700 0.011 0.000 0.820 176 T N 3.957 118.533 114.554 0.037 0.000 2.684 176 T HA -0.102 4.248 4.350 0.001 0.000 0.267 176 T C -0.861 173.861 174.700 0.037 0.000 1.036 176 T CA 2.164 64.292 62.100 0.047 0.000 1.148 176 T CB -1.679 67.217 68.868 0.047 0.000 0.863 176 T HN 0.524 nan 8.240 nan 0.000 0.436 177 P HA -0.015 nan 4.420 nan 0.000 0.218 177 P C 1.561 178.870 177.300 0.015 0.000 1.148 177 P CA 0.545 63.656 63.100 0.019 0.000 0.822 177 P CB -0.200 31.509 31.700 0.014 0.000 0.784 178 V N -0.582 119.338 119.914 0.011 0.000 2.307 178 V HA -0.204 3.917 4.120 0.001 0.000 0.245 178 V C 2.386 178.482 176.094 0.003 0.000 1.045 178 V CA 1.611 63.912 62.300 0.002 0.000 1.024 178 V CB -1.163 30.655 31.823 -0.007 0.000 0.651 178 V HN 0.080 nan 8.190 nan 0.000 0.449 179 L N 0.521 121.752 121.223 0.013 0.000 2.217 179 L HA -0.118 4.223 4.340 0.001 0.000 0.211 179 L C 2.728 179.626 176.870 0.047 0.000 1.107 179 L CA 1.788 56.644 54.840 0.027 0.000 0.783 179 L CB -0.901 41.197 42.059 0.064 0.000 0.919 179 L HN 0.594 nan 8.230 nan 0.000 0.442 180 T N -3.014 111.566 114.554 0.042 0.000 2.904 180 T HA -0.173 4.177 4.350 0.001 0.000 0.267 180 T C 1.860 176.576 174.700 0.026 0.000 1.059 180 T CA 0.922 63.045 62.100 0.039 0.000 1.137 180 T CB -0.047 68.841 68.868 0.032 0.000 0.879 180 T HN 0.002 nan 8.240 nan 0.000 0.467 181 K N 2.043 122.454 120.400 0.018 0.000 2.062 181 K HA 0.314 4.634 4.320 0.001 0.000 0.205 181 K C 2.401 179.007 176.600 0.009 0.000 1.051 181 K CA 1.240 57.533 56.287 0.011 0.000 0.941 181 K CB -0.933 31.571 32.500 0.007 0.000 0.719 181 K HN 0.397 nan 8.250 nan 0.000 0.440 182 A N 0.141 122.965 122.820 0.007 0.000 1.929 182 A HA 0.029 4.350 4.320 0.001 0.000 0.216 182 A C 1.946 179.536 177.584 0.010 0.000 1.176 182 A CA 1.195 53.232 52.037 0.001 0.000 0.628 182 A CB -0.377 18.614 19.000 -0.015 0.000 0.816 182 A HN 0.293 nan 8.150 nan 0.000 0.444 183 L N -2.278 118.962 121.223 0.027 0.000 2.585 183 L HA 0.173 4.514 4.340 0.001 0.000 0.226 183 L C 0.547 177.439 176.870 0.036 0.000 1.113 183 L CA -0.019 54.847 54.840 0.043 0.000 0.876 183 L CB -0.004 42.107 42.059 0.087 0.000 1.072 183 L HN 0.355 nan 8.230 nan 0.000 0.468 184 R N -0.172 120.344 120.500 0.027 0.000 3.531 184 R HA -0.135 4.206 4.340 0.001 0.000 0.280 184 R C -0.572 175.741 176.300 0.021 0.000 1.130 184 R CA 0.678 56.790 56.100 0.020 0.000 0.757 184 R CB -2.280 28.029 30.300 0.015 0.000 1.218 184 R HN 0.343 nan 8.270 nan 0.000 0.454 185 V N -3.193 116.737 119.914 0.028 0.000 3.102 185 V HA 0.567 4.687 4.120 0.001 0.000 0.312 185 V C 0.620 176.729 176.094 0.024 0.000 1.135 185 V CA -1.092 61.222 62.300 0.024 0.000 1.022 185 V CB 2.091 33.930 31.823 0.028 0.000 1.056 185 V HN 0.278 nan 8.190 nan 0.000 0.436 186 E N 1.754 121.965 120.200 0.018 0.000 2.392 186 E HA 0.432 4.783 4.350 0.001 0.000 0.256 186 E C 1.177 177.789 176.600 0.021 0.000 1.145 186 E CA 0.025 56.434 56.400 0.016 0.000 0.929 186 E CB 1.398 31.105 29.700 0.010 0.000 0.998 186 E HN 1.000 nan 8.360 nan 0.000 0.442 187 A N 2.440 125.272 122.820 0.020 0.000 1.908 187 A HA -0.155 4.166 4.320 0.001 0.000 0.218 187 A C 2.165 179.761 177.584 0.020 0.000 1.181 187 A CA 2.000 54.052 52.037 0.024 0.000 0.627 187 A CB -1.480 17.532 19.000 0.021 0.000 0.818 187 A HN 0.826 nan 8.150 nan 0.000 0.445 188 G N -0.583 108.223 108.800 0.011 0.000 2.442 188 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 188 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 188 G C 1.488 176.386 174.900 -0.004 0.000 1.141 188 G CA 1.341 46.443 45.100 0.003 0.000 0.763 188 G HN 0.355 nan 8.290 nan 0.000 0.554 189 V N 0.413 120.325 119.914 -0.002 0.000 2.358 189 V HA -0.146 3.975 4.120 0.001 0.000 0.246 189 V C 3.006 179.087 176.094 -0.023 0.000 1.047 189 V CA 1.386 63.677 62.300 -0.015 0.000 1.035 189 V CB -0.339 31.482 31.823 -0.005 0.000 0.658 189 V HN 0.252 nan 8.190 nan 0.000 0.452 190 V N -0.112 119.813 119.914 0.017 0.000 2.343 190 V HA -0.206 3.915 4.120 0.001 0.000 0.247 190 V C 2.608 178.719 176.094 0.028 0.000 1.051 190 V CA 1.828 64.161 62.300 0.055 0.000 1.036 190 V CB -0.640 31.245 31.823 0.104 0.000 0.654 190 V HN 0.547 nan 8.190 nan 0.000 0.451 191 E N -0.120 120.093 120.200 0.022 0.000 2.110 191 E HA -0.202 4.149 4.350 0.001 0.000 0.193 191 E C 2.111 178.704 176.600 -0.011 0.000 0.988 191 E CA 1.073 57.484 56.400 0.018 0.000 0.804 191 E CB -0.395 29.315 29.700 0.017 0.000 0.745 191 E HN 0.507 nan 8.360 nan 0.000 0.458 192 L N 0.775 121.976 121.223 -0.037 0.000 2.017 192 L HA -0.146 4.195 4.340 0.001 0.000 0.208 192 L C 2.256 179.066 176.870 -0.100 0.000 1.073 192 L CA 1.409 56.213 54.840 -0.059 0.000 0.745 192 L CB -0.531 41.492 42.059 -0.061 0.000 0.894 192 L HN 0.040 nan 8.230 nan 0.000 0.432 193 L N -0.523 120.588 121.223 -0.187 0.000 2.017 193 L HA -0.242 4.098 4.340 0.001 0.000 0.208 193 L C 2.634 179.410 176.870 -0.157 0.000 1.073 193 L CA 1.646 56.261 54.840 -0.375 0.000 0.745 193 L CB -0.609 40.849 42.059 -1.001 0.000 0.894 193 L HN 0.233 nan 8.230 nan 0.000 0.432 194 K N -0.222 120.163 120.400 -0.024 0.000 2.103 194 K HA -0.178 4.142 4.320 0.001 0.000 0.207 194 K C 2.319 178.994 176.600 0.125 0.000 1.048 194 K CA 1.706 58.088 56.287 0.158 0.000 0.930 194 K CB -0.267 32.321 32.500 0.147 0.000 0.716 194 K HN 0.412 nan 8.250 nan 0.000 0.444 195 S N 1.083 116.806 115.700 0.038 0.000 2.419 195 S HA -0.092 4.379 4.470 0.001 0.000 0.233 195 S C 1.600 176.177 174.600 -0.038 0.000 1.016 195 S CA 0.905 59.107 58.200 0.004 0.000 0.974 195 S CB -0.036 63.152 63.200 -0.020 0.000 0.786 195 S HN 0.123 nan 8.310 nan 0.000 0.492 196 K N 0.325 120.676 120.400 -0.083 0.000 2.365 196 K HA 0.193 4.514 4.320 0.001 0.000 0.197 196 K C 0.191 176.495 176.600 -0.493 0.000 1.042 196 K CA 0.491 56.602 56.287 -0.293 0.000 0.987 196 K CB -0.339 31.916 32.500 -0.409 0.000 0.779 196 K HN 0.590 nan 8.250 nan 0.000 0.484 197 F N -0.224 119.726 119.950 0.001 0.000 2.735 197 F HA 0.296 4.824 4.527 0.001 0.000 0.304 197 F C 1.520 177.339 175.800 0.031 0.000 1.119 197 F CA -0.421 57.598 58.000 0.031 0.000 1.280 197 F CB 0.253 39.310 39.000 0.095 0.000 0.994 197 F HN -0.144 nan 8.300 nan 0.000 0.520 198 A N 0.147 123.034 122.820 0.112 0.000 2.066 198 A HA 0.086 4.407 4.320 0.001 0.000 0.218 198 A C 2.449 180.064 177.584 0.053 0.000 1.157 198 A CA 1.473 53.559 52.037 0.081 0.000 0.670 198 A CB -0.982 18.044 19.000 0.044 0.000 0.804 198 A HN 0.423 nan 8.150 nan 0.000 0.453 199 G N -1.420 107.397 108.800 0.028 0.000 2.534 199 G HA2 0.298 4.258 3.960 0.001 0.000 0.217 199 G HA3 0.298 4.258 3.960 0.001 0.000 0.217 199 G C 1.184 176.103 174.900 0.030 0.000 1.128 199 G CA 0.644 45.751 45.100 0.013 0.000 0.784 199 G HN 1.632 nan 8.290 nan 0.000 0.542 200 G N -1.088 107.749 108.800 0.063 0.000 2.144 200 G HA2 -0.013 3.948 3.960 0.001 0.000 0.218 200 G HA3 -0.013 3.948 3.960 0.001 0.000 0.218 200 G C 0.299 175.234 174.900 0.058 0.000 0.988 200 G CA 0.714 45.854 45.100 0.067 0.000 0.659 200 G HN 1.697 nan 8.290 nan 0.000 0.522 201 S N 0.000 115.733 115.700 0.055 0.000 2.498 201 S HA 0.000 4.471 4.470 0.001 0.000 0.327 201 S CA 0.000 58.206 58.200 0.010 0.000 1.107 201 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517