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 1o6c_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLKVXTVFG TRPEAIKXAP LVLELKKYPE IDSYVTVTAQ HRQXLDQVLD DATA SEQUENCE AFHIKPDFDL NIXKERQTLA EITSNALVRL DELFKDIKPD IVLVHGDTTT DATA SEQUENCE TFAGSLAAFY HQIAVGHVEA GLRTGNKYSP FPEELNRQXT GAIADLHFAP DATA SEQUENCE TGQAKDNLLK ENKKADSIFV TGNTAIDALN TTVRDGYSHP VLDQVGEDKX DATA SEQUENCE ILLTXXXXXX XXXXXENXFK AIRRIVGEFE DVQVVYPXXX XPVVREAAHK DATA SEQUENCE HXXDSDRVHL IEPLEVIDFH NFAAKSHFIL TDXXGVQEEA PSLGKPVLVL DATA SEQUENCE RDTTEXXXGV EAGTLKLAGT DEENIYQLAK QLLTDPDEYK KXSQASNPYG DATA SEQUENCE DGEASRRIVE ELLFHYGYRK EQPDSFT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.688 176.600 0.146 0.000 0.988 2 K CA 0.000 56.352 56.287 0.108 0.000 0.838 2 K CB 0.000 32.540 32.500 0.067 0.000 1.064 3 K N 1.323 121.772 120.400 0.081 0.000 2.203 3 K HA 0.453 4.777 4.320 0.006 0.000 0.251 3 K C -0.635 175.956 176.600 -0.014 0.000 0.944 3 K CA -0.825 55.464 56.287 0.004 0.000 0.829 3 K CB 1.863 34.355 32.500 -0.013 0.000 1.125 3 K HN 0.048 nan 8.250 nan 0.000 0.430 4 L N 2.530 123.658 121.223 -0.158 0.000 2.313 4 L HA 0.165 4.509 4.340 0.006 0.000 0.282 4 L C -0.617 176.188 176.870 -0.108 0.000 1.092 4 L CA 0.293 55.040 54.840 -0.154 0.000 0.831 4 L CB 0.241 42.112 42.059 -0.314 0.000 1.159 4 L HN 0.368 nan 8.230 nan 0.000 0.442 5 K N 4.766 125.129 120.400 -0.062 0.000 2.310 5 K HA 0.405 4.728 4.320 0.006 0.000 0.290 5 K C -0.749 175.845 176.600 -0.009 0.000 1.077 5 K CA -0.366 55.934 56.287 0.022 0.000 0.922 5 K CB 1.025 33.520 32.500 -0.008 0.000 1.057 5 K HN 0.517 nan 8.250 nan 0.000 0.479 9 V N 3.755 123.853 119.914 0.307 0.000 2.376 9 V HA 0.601 4.724 4.120 0.006 0.000 0.287 9 V C -0.805 175.480 176.094 0.319 0.000 1.015 9 V CA -0.697 61.797 62.300 0.325 0.000 0.834 9 V CB 0.541 32.507 31.823 0.237 0.000 1.001 9 V HN 0.759 nan 8.190 nan 0.000 0.428 10 F N 2.244 122.234 119.950 0.067 0.000 2.380 10 F HA 0.843 5.373 4.527 0.005 0.000 0.319 10 F C 1.301 177.124 175.800 0.038 0.000 1.113 10 F CA 0.017 58.041 58.000 0.040 0.000 1.056 10 F CB 1.661 40.672 39.000 0.019 0.000 1.289 10 F HN 0.521 nan 8.300 nan 0.000 0.515 11 G N -0.836 108.094 108.800 0.216 0.000 4.032 11 G HA2 0.142 4.105 3.960 0.006 0.000 0.209 11 G HA3 0.142 4.105 3.960 0.006 0.000 0.209 11 G C -0.005 174.955 174.900 0.100 0.000 1.510 11 G CA 0.346 45.524 45.100 0.130 0.000 0.955 11 G HN 0.762 nan 8.290 nan 0.000 0.583 12 T N -1.328 113.270 114.554 0.074 0.000 2.936 12 T HA 0.556 4.910 4.350 0.006 0.000 0.282 12 T C 1.051 175.780 174.700 0.048 0.000 1.003 12 T CA -0.328 61.804 62.100 0.054 0.000 1.005 12 T CB 2.568 71.456 68.868 0.034 0.000 1.097 12 T HN 0.114 nan 8.240 nan 0.000 0.532 13 R N 0.482 121.007 120.500 0.041 0.000 2.062 13 R HA 0.047 4.391 4.340 0.006 0.000 0.229 13 R C -0.725 175.573 176.300 -0.004 0.000 1.128 13 R CA 1.209 57.333 56.100 0.040 0.000 0.960 13 R CB -1.453 28.873 30.300 0.043 0.000 0.855 13 R HN 0.545 nan 8.270 nan 0.000 0.432 14 P HA -0.153 nan 4.420 nan 0.000 0.219 14 P C 0.532 177.748 177.300 -0.139 0.000 1.146 14 P CA 1.383 64.446 63.100 -0.061 0.000 0.808 14 P CB -0.007 31.666 31.700 -0.045 0.000 0.779 15 E N -0.439 119.667 120.200 -0.156 0.000 2.076 15 E HA -0.050 4.304 4.350 0.006 0.000 0.190 15 E C 2.178 178.523 176.600 -0.425 0.000 0.979 15 E CA 0.888 57.091 56.400 -0.328 0.000 0.807 15 E CB -0.584 28.996 29.700 -0.201 0.000 0.761 15 E HN 0.110 nan 8.360 nan 0.000 0.454 16 A N 2.213 124.906 122.820 -0.213 0.000 1.903 16 A HA -0.242 4.082 4.320 0.006 0.000 0.219 16 A C 2.312 179.782 177.584 -0.189 0.000 1.191 16 A CA 1.921 53.916 52.037 -0.072 0.000 0.638 16 A CB -1.049 18.076 19.000 0.207 0.000 0.823 16 A HN 0.353 nan 8.150 nan 0.000 0.451 17 I N -1.618 118.868 120.570 -0.140 0.000 2.054 17 I HA -0.134 4.040 4.170 0.006 0.000 0.231 17 I C 1.269 177.235 176.117 -0.253 0.000 1.052 17 I CA 0.965 62.184 61.300 -0.135 0.000 1.320 17 I CB -1.000 37.019 38.000 0.032 0.000 1.063 17 I HN 0.058 nan 8.210 nan 0.000 0.393 21 P HA -0.134 nan 4.420 nan 0.000 0.215 21 P C 1.739 179.046 177.300 0.012 0.000 1.153 21 P CA 1.054 64.167 63.100 0.021 0.000 0.853 21 P CB -0.064 31.662 31.700 0.043 0.000 0.788 22 L N -0.528 120.669 121.223 -0.043 0.000 2.017 22 L HA -0.128 4.215 4.340 0.006 0.000 0.208 22 L C 2.180 179.056 176.870 0.010 0.000 1.073 22 L CA 1.653 56.472 54.840 -0.035 0.000 0.745 22 L CB -0.655 41.359 42.059 -0.075 0.000 0.894 22 L HN -0.156 nan 8.230 nan 0.000 0.432 23 V N 0.120 120.057 119.914 0.038 0.000 2.594 23 V HA -0.294 3.830 4.120 0.006 0.000 0.253 23 V C 2.493 178.635 176.094 0.079 0.000 1.069 23 V CA 1.072 63.426 62.300 0.091 0.000 1.082 23 V CB -0.294 31.631 31.823 0.169 0.000 0.680 23 V HN 0.368 nan 8.190 nan 0.000 0.469 24 L N -0.735 120.540 121.223 0.087 0.000 2.095 24 L HA -0.034 4.310 4.340 0.006 0.000 0.204 24 L C 2.639 179.571 176.870 0.103 0.000 1.080 24 L CA 1.606 56.510 54.840 0.107 0.000 0.759 24 L CB -1.235 40.917 42.059 0.155 0.000 0.914 24 L HN 0.333 nan 8.230 nan 0.000 0.439 25 E N 0.458 120.721 120.200 0.104 0.000 2.085 25 E HA -0.189 4.164 4.350 0.006 0.000 0.194 25 E C 2.382 179.126 176.600 0.241 0.000 0.994 25 E CA 0.883 57.381 56.400 0.164 0.000 0.801 25 E CB -0.244 29.524 29.700 0.113 0.000 0.743 25 E HN 0.403 nan 8.360 nan 0.000 0.453 26 L N 0.801 122.094 121.223 0.116 0.000 2.189 26 L HA -0.224 4.120 4.340 0.006 0.000 0.214 26 L C 2.286 179.249 176.870 0.155 0.000 1.097 26 L CA 1.109 56.003 54.840 0.090 0.000 0.764 26 L CB -0.288 41.789 42.059 0.030 0.000 0.900 26 L HN 0.002 nan 8.230 nan 0.000 0.436 27 K N 0.369 120.844 120.400 0.124 0.000 2.155 27 K HA -0.087 4.237 4.320 0.006 0.000 0.203 27 K C 1.627 178.263 176.600 0.060 0.000 1.052 27 K CA 0.938 57.268 56.287 0.072 0.000 0.948 27 K CB -0.154 32.370 32.500 0.039 0.000 0.728 27 K HN 0.386 nan 8.250 nan 0.000 0.448 28 K N 0.435 120.872 120.400 0.062 0.000 2.589 28 K HA -0.019 4.304 4.320 0.006 0.000 0.192 28 K C -0.369 176.013 176.600 -0.362 0.000 1.029 28 K CA 0.395 56.580 56.287 -0.170 0.000 1.031 28 K CB -0.043 32.275 32.500 -0.304 0.000 0.821 28 K HN 0.086 nan 8.250 nan 0.000 0.502 29 Y N 0.320 120.601 120.300 -0.032 0.000 2.326 29 Y HA 0.180 4.734 4.550 0.006 0.000 0.329 29 Y C -1.772 174.094 175.900 -0.057 0.000 0.973 29 Y CA -2.749 55.327 58.100 -0.040 0.000 1.162 29 Y CB 1.510 39.942 38.460 -0.048 0.000 1.147 29 Y HN -0.117 nan 8.280 nan 0.000 0.456 30 P HA -0.130 nan 4.420 nan 0.000 0.220 30 P C 0.369 177.663 177.300 -0.009 0.000 1.148 30 P CA 1.382 64.492 63.100 0.016 0.000 0.803 30 P CB 0.549 32.256 31.700 0.011 0.000 0.782 31 E N -0.298 119.878 120.200 -0.039 0.000 2.208 31 E HA 0.021 4.374 4.350 0.006 0.000 0.193 31 E C 1.047 177.484 176.600 -0.273 0.000 0.988 31 E CA 0.466 56.737 56.400 -0.213 0.000 0.828 31 E CB -0.357 29.100 29.700 -0.405 0.000 0.763 31 E HN 0.341 nan 8.360 nan 0.000 0.478 32 I N 0.756 121.240 120.570 -0.144 0.000 2.488 32 I HA 0.168 4.341 4.170 0.006 0.000 0.299 32 I C -0.421 175.664 176.117 -0.054 0.000 0.984 32 I CA -0.501 60.726 61.300 -0.121 0.000 1.250 32 I CB 1.284 39.231 38.000 -0.088 0.000 1.389 32 I HN -0.156 nan 8.210 nan 0.000 0.488 33 D N 3.597 123.980 120.400 -0.028 0.000 2.412 33 D HA 0.120 4.763 4.640 0.006 0.000 0.276 33 D C -0.396 175.922 176.300 0.029 0.000 1.196 33 D CA -0.112 53.885 54.000 -0.004 0.000 0.905 33 D CB 0.828 41.675 40.800 0.078 0.000 1.081 33 D HN 0.384 nan 8.370 nan 0.000 0.502 34 S N 2.870 118.538 115.700 -0.054 0.000 2.528 34 S HA 0.334 4.808 4.470 0.006 0.000 0.277 34 S C -0.802 173.712 174.600 -0.143 0.000 1.297 34 S CA -0.196 57.999 58.200 -0.007 0.000 1.052 34 S CB 0.176 63.375 63.200 -0.002 0.000 0.917 34 S HN 0.299 nan 8.310 nan 0.000 0.492 35 Y N 2.455 122.802 120.300 0.078 0.000 2.485 35 Y HA 0.588 5.142 4.550 0.006 0.000 0.345 35 Y C -0.094 175.886 175.900 0.134 0.000 0.998 35 Y CA -0.952 57.220 58.100 0.121 0.000 1.059 35 Y CB 2.001 40.604 38.460 0.238 0.000 1.234 35 Y HN 0.415 nan 8.280 nan 0.000 0.461 36 V N 2.335 122.385 119.914 0.226 0.000 2.409 36 V HA 0.466 4.589 4.120 0.006 0.000 0.291 36 V C -0.526 175.676 176.094 0.180 0.000 1.020 36 V CA -0.659 61.724 62.300 0.137 0.000 0.848 36 V CB 1.748 33.513 31.823 -0.097 0.000 0.990 36 V HN 0.836 nan 8.190 nan 0.000 0.430 37 T N 4.496 119.198 114.554 0.246 0.000 2.792 37 T HA 0.523 4.877 4.350 0.006 0.000 0.280 37 T C -0.379 174.425 174.700 0.174 0.000 0.990 37 T CA -0.337 61.917 62.100 0.258 0.000 0.960 37 T CB 1.599 70.638 68.868 0.285 0.000 0.939 37 T HN 0.315 nan 8.240 nan 0.000 0.439 38 V N 3.847 123.819 119.914 0.096 0.000 2.370 38 V HA 0.335 4.459 4.120 0.006 0.000 0.279 38 V C 0.606 176.752 176.094 0.086 0.000 1.029 38 V CA -0.467 61.880 62.300 0.079 0.000 0.870 38 V CB 1.580 33.394 31.823 -0.014 0.000 0.984 38 V HN 0.987 nan 8.190 nan 0.000 0.451 39 T N 4.824 119.440 114.554 0.103 0.000 3.255 39 T HA 0.552 4.905 4.350 0.006 0.000 0.243 39 T C 0.166 174.893 174.700 0.045 0.000 1.057 39 T CA 0.008 62.142 62.100 0.057 0.000 1.121 39 T CB 0.202 69.102 68.868 0.054 0.000 1.104 39 T HN 0.776 nan 8.240 nan 0.000 0.571 40 A N 0.337 123.178 122.820 0.035 0.000 2.355 40 A HA 0.661 4.985 4.320 0.006 0.000 0.324 40 A C 0.986 178.549 177.584 -0.035 0.000 1.117 40 A CA -0.631 51.416 52.037 0.018 0.000 0.785 40 A CB 1.491 20.520 19.000 0.049 0.000 1.254 40 A HN 0.165 nan 8.150 nan 0.000 0.453 41 Q N 0.628 120.371 119.800 -0.096 0.000 1.946 41 Q HA -0.049 4.294 4.340 0.006 0.000 0.199 41 Q C 0.231 176.062 176.000 -0.281 0.000 0.979 41 Q CA 1.539 57.193 55.803 -0.249 0.000 0.834 41 Q CB -0.445 28.047 28.738 -0.411 0.000 0.899 41 Q HN 0.814 nan 8.270 nan 0.000 0.431 42 H N 0.934 120.017 119.070 0.022 0.000 2.872 42 H HA 0.353 4.913 4.556 0.007 0.000 0.273 42 H C 1.059 176.400 175.328 0.022 0.000 1.205 42 H CA -0.264 55.796 56.048 0.020 0.000 1.342 42 H CB 0.775 30.548 29.762 0.019 0.000 1.469 42 H HN 0.180 nan 8.280 nan 0.000 0.487 43 R N 2.579 123.142 120.500 0.107 0.000 2.159 43 R HA -0.116 4.228 4.340 0.006 0.000 0.237 43 R C 1.176 177.517 176.300 0.069 0.000 1.131 43 R CA 0.868 57.008 56.100 0.066 0.000 0.982 43 R CB -0.196 30.127 30.300 0.038 0.000 0.868 43 R HN 0.850 nan 8.270 nan 0.000 0.453 47 D N -0.810 119.617 120.400 0.045 0.000 2.097 47 D HA -0.237 4.407 4.640 0.006 0.000 0.195 47 D C 1.797 178.124 176.300 0.044 0.000 0.989 47 D CA 1.831 55.849 54.000 0.029 0.000 0.827 47 D CB -0.236 40.577 40.800 0.020 0.000 0.966 47 D HN 0.601 nan 8.370 nan 0.000 0.456 48 Q N -0.077 119.760 119.800 0.062 0.000 1.998 48 Q HA -0.187 4.157 4.340 0.006 0.000 0.209 48 Q C 2.938 179.008 176.000 0.117 0.000 1.002 48 Q CA 2.729 58.579 55.803 0.079 0.000 0.858 48 Q CB -0.635 28.158 28.738 0.091 0.000 0.932 48 Q HN 0.720 nan 8.270 nan 0.000 0.416 49 V N -0.949 119.060 119.914 0.158 0.000 2.343 49 V HA -0.230 3.894 4.120 0.006 0.000 0.247 49 V C 2.367 178.638 176.094 0.296 0.000 1.051 49 V CA 1.578 64.035 62.300 0.262 0.000 1.036 49 V CB -1.052 30.902 31.823 0.218 0.000 0.654 49 V HN 0.235 nan 8.190 nan 0.000 0.451 50 L N 0.198 121.512 121.223 0.151 0.000 2.131 50 L HA -0.131 4.212 4.340 0.006 0.000 0.210 50 L C 2.544 179.462 176.870 0.079 0.000 1.092 50 L CA 1.732 56.627 54.840 0.091 0.000 0.759 50 L CB -0.736 41.312 42.059 -0.018 0.000 0.903 50 L HN 0.393 nan 8.230 nan 0.000 0.435 51 D N 0.102 120.521 120.400 0.033 0.000 2.137 51 D HA -0.072 4.571 4.640 0.006 0.000 0.202 51 D C 2.268 178.512 176.300 -0.094 0.000 0.970 51 D CA 1.296 55.233 54.000 -0.106 0.000 0.837 51 D CB 0.082 40.827 40.800 -0.092 0.000 0.981 51 D HN 0.253 nan 8.370 nan 0.000 0.475 52 A N 0.374 123.226 122.820 0.054 0.000 1.986 52 A HA -0.178 4.146 4.320 0.006 0.000 0.220 52 A C 1.630 179.175 177.584 -0.065 0.000 1.171 52 A CA 1.277 53.310 52.037 -0.007 0.000 0.640 52 A CB -0.704 18.273 19.000 -0.038 0.000 0.811 52 A HN 0.187 nan 8.150 nan 0.000 0.451 53 F N -3.126 116.906 119.950 0.137 0.000 2.704 53 F HA 0.269 4.800 4.527 0.005 0.000 0.304 53 F C 0.604 176.549 175.800 0.242 0.000 1.094 53 F CA 0.205 58.305 58.000 0.166 0.000 1.275 53 F CB -0.012 39.052 39.000 0.107 0.000 1.073 53 F HN 0.368 nan 8.300 nan 0.000 0.586 54 H N -0.103 119.057 119.070 0.149 0.000 2.826 54 H HA -0.137 4.422 4.556 0.006 0.000 0.306 54 H C -0.202 175.162 175.328 0.060 0.000 1.235 54 H CA 0.034 56.126 56.048 0.073 0.000 1.150 54 H CB -2.014 27.772 29.762 0.040 0.000 1.409 54 H HN 0.176 nan 8.280 nan 0.000 0.420 55 I N 0.741 121.382 120.570 0.118 0.000 2.365 55 I HA 0.166 4.339 4.170 0.006 0.000 0.291 55 I C 0.509 176.596 176.117 -0.049 0.000 1.004 55 I CA -0.251 61.065 61.300 0.026 0.000 1.311 55 I CB 1.162 39.150 38.000 -0.020 0.000 1.401 55 I HN 0.100 nan 8.210 nan 0.000 0.491 56 K N 7.235 127.594 120.400 -0.068 0.000 2.527 56 K HA 0.387 4.711 4.320 0.006 0.000 0.240 56 K C -2.407 174.116 176.600 -0.128 0.000 0.989 56 K CA -1.668 54.564 56.287 -0.091 0.000 0.985 56 K CB 1.327 33.786 32.500 -0.068 0.000 1.221 56 K HN 0.265 nan 8.250 nan 0.000 0.458 57 P HA -0.107 nan 4.420 nan 0.000 0.264 57 P C 0.130 177.320 177.300 -0.183 0.000 1.173 57 P CA 0.299 63.296 63.100 -0.172 0.000 0.761 57 P CB 0.723 32.326 31.700 -0.161 0.000 0.794 58 D N 1.202 121.471 120.400 -0.218 0.000 2.149 58 D HA 0.009 4.652 4.640 0.006 0.000 0.206 58 D C 0.331 176.146 176.300 -0.808 0.000 0.967 58 D CA 1.423 55.122 54.000 -0.501 0.000 0.848 58 D CB 0.071 40.597 40.800 -0.455 0.000 0.998 58 D HN 0.317 nan 8.370 nan 0.000 0.474 59 F N 0.297 120.269 119.950 0.038 0.000 2.563 59 F HA 0.342 4.872 4.527 0.006 0.000 0.316 59 F C 0.029 175.826 175.800 -0.005 0.000 1.076 59 F CA -1.072 56.941 58.000 0.021 0.000 0.921 59 F CB 2.130 41.148 39.000 0.031 0.000 1.209 59 F HN -0.361 nan 8.300 nan 0.000 0.462 60 D N 3.590 124.082 120.400 0.154 0.000 2.476 60 D HA 0.325 4.969 4.640 0.006 0.000 0.251 60 D C -1.501 174.835 176.300 0.059 0.000 1.291 60 D CA -0.179 53.865 54.000 0.073 0.000 0.939 60 D CB 1.291 42.106 40.800 0.025 0.000 1.221 60 D HN 0.500 nan 8.370 nan 0.000 0.567 61 L N 3.260 124.509 121.223 0.042 0.000 2.264 61 L HA 0.384 4.728 4.340 0.006 0.000 0.287 61 L C 0.105 176.972 176.870 -0.006 0.000 1.039 61 L CA -0.945 53.901 54.840 0.010 0.000 0.829 61 L CB 0.475 42.524 42.059 -0.017 0.000 1.211 61 L HN 0.104 nan 8.230 nan 0.000 0.427 62 N N 4.271 122.965 118.700 -0.011 0.000 2.417 62 N HA 0.312 5.056 4.740 0.006 0.000 0.272 62 N C -0.530 174.956 175.510 -0.040 0.000 1.304 62 N CA 0.543 53.574 53.050 -0.031 0.000 0.906 62 N CB 0.495 38.965 38.487 -0.028 0.000 1.135 62 N HN 0.478 nan 8.380 nan 0.000 0.483 66 E N 2.282 122.490 120.200 0.014 0.000 2.227 66 E HA 0.383 4.736 4.350 0.006 0.000 0.282 66 E C 0.149 176.769 176.600 0.032 0.000 1.015 66 E CA -0.522 55.902 56.400 0.039 0.000 0.823 66 E CB 0.230 nan 29.700 nan 0.000 1.081 66 E HN 0.219 nan 8.360 nan 0.000 0.396 67 R N 0.642 121.162 120.500 0.033 0.000 3.770 67 R HA -0.144 4.199 4.340 0.006 0.000 0.305 67 R C -0.491 175.823 176.300 0.023 0.000 1.184 67 R CA 1.017 57.134 56.100 0.028 0.000 0.823 67 R CB -2.422 27.895 30.300 0.029 0.000 1.285 67 R HN 0.843 nan 8.270 nan 0.000 0.499 68 Q N -0.169 119.645 119.800 0.023 0.000 2.359 68 Q HA 0.319 4.663 4.340 0.006 0.000 0.274 68 Q C 0.362 176.376 176.000 0.024 0.000 1.074 68 Q CA -0.366 55.449 55.803 0.020 0.000 0.810 68 Q CB 2.635 31.382 28.738 0.015 0.000 1.342 68 Q HN 0.253 nan 8.270 nan 0.000 0.427 69 T N -1.519 113.050 114.554 0.026 0.000 2.766 69 T HA 0.160 4.514 4.350 0.006 0.000 0.295 69 T C 1.314 176.032 174.700 0.030 0.000 1.024 69 T CA -0.420 61.699 62.100 0.032 0.000 1.018 69 T CB 0.460 69.348 68.868 0.033 0.000 1.002 69 T HN 0.398 nan 8.240 nan 0.000 0.532 70 L N 1.586 122.829 121.223 0.034 0.000 2.046 70 L HA 0.070 4.414 4.340 0.006 0.000 0.208 70 L C 3.137 180.023 176.870 0.028 0.000 1.077 70 L CA 2.268 57.119 54.840 0.019 0.000 0.747 70 L CB -1.605 40.453 42.059 -0.003 0.000 0.896 70 L HN 0.963 nan 8.230 nan 0.000 0.432 71 A N -0.490 122.352 122.820 0.037 0.000 1.883 71 A HA -0.259 4.065 4.320 0.006 0.000 0.217 71 A C 2.259 179.865 177.584 0.038 0.000 1.186 71 A CA 1.938 54.001 52.037 0.044 0.000 0.624 71 A CB -0.620 18.406 19.000 0.044 0.000 0.822 71 A HN 0.497 nan 8.150 nan 0.000 0.444 72 E N -0.192 120.026 120.200 0.030 0.000 2.038 72 E HA -0.191 4.163 4.350 0.006 0.000 0.195 72 E C 1.966 178.578 176.600 0.020 0.000 1.000 72 E CA 1.432 57.846 56.400 0.023 0.000 0.803 72 E CB -0.369 29.343 29.700 0.019 0.000 0.750 72 E HN 0.662 nan 8.360 nan 0.000 0.448 73 I N 1.122 121.704 120.570 0.020 0.000 2.091 73 I HA -0.338 3.836 4.170 0.006 0.000 0.239 73 I C 2.466 178.596 176.117 0.022 0.000 1.061 73 I CA 1.590 62.899 61.300 0.016 0.000 1.317 73 I CB -0.924 37.085 38.000 0.016 0.000 1.031 73 I HN 0.206 nan 8.210 nan 0.000 0.401 74 T N 0.694 115.272 114.554 0.040 0.000 2.635 74 T HA -0.230 4.123 4.350 0.006 0.000 0.267 74 T C 2.065 176.787 174.700 0.037 0.000 1.040 74 T CA 2.307 64.444 62.100 0.062 0.000 1.156 74 T CB -0.496 68.436 68.868 0.107 0.000 0.863 74 T HN 0.596 nan 8.240 nan 0.000 0.430 75 S N 1.915 117.637 115.700 0.036 0.000 2.368 75 S HA -0.163 4.311 4.470 0.006 0.000 0.225 75 S C 1.851 176.456 174.600 0.008 0.000 1.030 75 S CA 1.622 59.837 58.200 0.026 0.000 0.999 75 S CB -0.835 62.383 63.200 0.030 0.000 0.844 75 S HN 0.609 nan 8.310 nan 0.000 0.459 76 N N 2.483 121.185 118.700 0.003 0.000 2.043 76 N HA -0.020 4.723 4.740 0.006 0.000 0.193 76 N C 2.146 177.642 175.510 -0.023 0.000 1.037 76 N CA 1.323 54.368 53.050 -0.009 0.000 0.851 76 N CB -0.585 37.897 38.487 -0.009 0.000 1.027 76 N HN 0.578 nan 8.380 nan 0.000 0.422 77 A N 1.215 124.022 122.820 -0.023 0.000 1.917 77 A HA -0.175 4.149 4.320 0.006 0.000 0.219 77 A C 2.176 179.718 177.584 -0.070 0.000 1.182 77 A CA 1.208 53.220 52.037 -0.042 0.000 0.633 77 A CB -0.864 18.121 19.000 -0.025 0.000 0.819 77 A HN 0.299 nan 8.150 nan 0.000 0.448 78 L N -0.758 120.433 121.223 -0.053 0.000 2.005 78 L HA -0.144 4.200 4.340 0.006 0.000 0.207 78 L C 2.570 179.418 176.870 -0.036 0.000 1.072 78 L CA 1.436 56.244 54.840 -0.054 0.000 0.744 78 L CB -0.278 41.772 42.059 -0.015 0.000 0.895 78 L HN 0.279 nan 8.230 nan 0.000 0.433 79 V N -0.240 119.662 119.914 -0.021 0.000 2.358 79 V HA -0.234 3.890 4.120 0.006 0.000 0.246 79 V C 2.714 178.781 176.094 -0.045 0.000 1.047 79 V CA 1.411 63.701 62.300 -0.016 0.000 1.035 79 V CB -0.622 31.197 31.823 -0.007 0.000 0.658 79 V HN 0.427 nan 8.190 nan 0.000 0.452 80 R N -0.215 120.245 120.500 -0.067 0.000 2.066 80 R HA -0.031 4.313 4.340 0.006 0.000 0.232 80 R C 2.206 178.401 176.300 -0.175 0.000 1.131 80 R CA 1.335 57.379 56.100 -0.094 0.000 0.955 80 R CB -0.986 29.265 30.300 -0.080 0.000 0.851 80 R HN 0.416 nan 8.270 nan 0.000 0.432 81 L N 0.808 121.889 121.223 -0.236 0.000 2.093 81 L HA -0.191 4.152 4.340 0.006 0.000 0.208 81 L C 2.247 178.804 176.870 -0.520 0.000 1.085 81 L CA 1.591 56.141 54.840 -0.483 0.000 0.755 81 L CB -0.510 41.252 42.059 -0.495 0.000 0.904 81 L HN 0.162 nan 8.230 nan 0.000 0.435 82 D N 0.474 120.761 120.400 -0.189 0.000 2.104 82 D HA -0.250 4.394 4.640 0.006 0.000 0.194 82 D C 2.137 178.445 176.300 0.013 0.000 0.994 82 D CA 1.926 55.969 54.000 0.072 0.000 0.830 82 D CB 0.190 41.087 40.800 0.163 0.000 0.959 82 D HN 0.301 nan 8.370 nan 0.000 0.452 83 E N -0.206 119.960 120.200 -0.057 0.000 2.268 83 E HA -0.050 4.304 4.350 0.006 0.000 0.195 83 E C 1.970 178.488 176.600 -0.136 0.000 0.995 83 E CA 1.188 57.550 56.400 -0.064 0.000 0.836 83 E CB -0.864 28.806 29.700 -0.049 0.000 0.763 83 E HN 0.431 nan 8.360 nan 0.000 0.491 84 L N -1.234 119.845 121.223 -0.240 0.000 2.049 84 L HA 0.196 4.539 4.340 0.006 0.000 0.203 84 L C 2.355 179.080 176.870 -0.242 0.000 1.074 84 L CA 1.594 56.253 54.840 -0.303 0.000 0.749 84 L CB -0.352 41.454 42.059 -0.422 0.000 0.907 84 L HN 0.391 nan 8.230 nan 0.000 0.439 85 F N 0.073 119.825 119.950 -0.329 0.000 2.333 85 F HA -0.185 4.346 4.527 0.006 0.000 0.300 85 F C 2.491 177.957 175.800 -0.556 0.000 1.083 85 F CA 0.717 58.453 58.000 -0.440 0.000 1.395 85 F CB -0.245 38.496 39.000 -0.433 0.000 1.056 85 F HN 0.184 nan 8.300 nan 0.000 0.529 86 K N 1.378 121.582 120.400 -0.327 0.000 2.032 86 K HA -0.241 4.083 4.320 0.006 0.000 0.209 86 K C 1.882 178.400 176.600 -0.137 0.000 1.048 86 K CA 2.066 58.222 56.287 -0.218 0.000 0.927 86 K CB -0.594 31.864 32.500 -0.071 0.000 0.712 86 K HN 0.362 nan 8.250 nan 0.000 0.441 87 D N 0.626 120.947 120.400 -0.131 0.000 2.106 87 D HA -0.080 4.563 4.640 0.006 0.000 0.203 87 D C 1.869 178.092 176.300 -0.128 0.000 0.977 87 D CA 1.252 55.189 54.000 -0.106 0.000 0.844 87 D CB -0.265 40.478 40.800 -0.094 0.000 1.002 87 D HN 0.098 nan 8.370 nan 0.000 0.461 88 I N 0.498 120.945 120.570 -0.204 0.000 2.233 88 I HA 0.053 4.226 4.170 0.006 0.000 0.243 88 I C 1.025 177.008 176.117 -0.224 0.000 1.093 88 I CA 0.476 61.627 61.300 -0.248 0.000 1.380 88 I CB -0.989 36.744 38.000 -0.446 0.000 1.067 88 I HN 0.300 nan 8.210 nan 0.000 0.413 89 K N 0.673 120.943 120.400 -0.216 0.000 3.619 89 K HA -0.122 4.201 4.320 0.006 0.000 0.275 89 K C -2.233 174.228 176.600 -0.233 0.000 0.993 89 K CA -0.046 56.113 56.287 -0.212 0.000 0.787 89 K CB -1.819 30.597 32.500 -0.140 0.000 1.431 89 K HN 0.353 nan 8.250 nan 0.000 0.451 90 P HA 0.054 nan 4.420 nan 0.000 0.274 90 P C 0.104 177.279 177.300 -0.209 0.000 1.237 90 P CA -0.186 62.759 63.100 -0.257 0.000 0.793 90 P CB 0.727 32.256 31.700 -0.285 0.000 0.977 91 D N 0.619 120.925 120.400 -0.157 0.000 2.103 91 D HA -0.005 4.639 4.640 0.006 0.000 0.199 91 D C 0.886 177.119 176.300 -0.112 0.000 0.978 91 D CA 1.399 55.318 54.000 -0.135 0.000 0.829 91 D CB 0.241 40.933 40.800 -0.181 0.000 0.981 91 D HN 0.341 nan 8.370 nan 0.000 0.464 92 I N 0.398 120.894 120.570 -0.123 0.000 2.608 92 I HA 0.227 4.401 4.170 0.006 0.000 0.295 92 I C -1.518 174.564 176.117 -0.060 0.000 1.049 92 I CA -0.754 60.526 61.300 -0.033 0.000 1.063 92 I CB 2.526 40.573 38.000 0.079 0.000 1.248 92 I HN -0.378 nan 8.210 nan 0.000 0.424 93 V N 7.700 127.583 119.914 -0.050 0.000 2.384 93 V HA 0.397 4.520 4.120 0.006 0.000 0.287 93 V C -0.126 176.015 176.094 0.080 0.000 1.020 93 V CA -0.601 61.682 62.300 -0.028 0.000 0.850 93 V CB 1.384 33.136 31.823 -0.119 0.000 0.987 93 V HN 0.500 nan 8.190 nan 0.000 0.436 94 L N 5.675 126.970 121.223 0.121 0.000 2.276 94 L HA 0.656 5.000 4.340 0.006 0.000 0.286 94 L C -0.461 176.507 176.870 0.164 0.000 1.061 94 L CA -0.480 54.456 54.840 0.159 0.000 0.807 94 L CB 1.544 43.687 42.059 0.141 0.000 1.177 94 L HN 0.339 nan 8.230 nan 0.000 0.429 95 V N 2.382 122.408 119.914 0.186 0.000 2.735 95 V HA 0.445 4.569 4.120 0.006 0.000 0.310 95 V C -0.637 175.615 176.094 0.264 0.000 1.061 95 V CA -0.646 61.767 62.300 0.187 0.000 0.913 95 V CB 2.423 34.323 31.823 0.127 0.000 1.005 95 V HN 0.661 nan 8.190 nan 0.000 0.428 96 H N 1.914 121.063 119.070 0.131 0.000 2.572 96 H HA 0.610 5.169 4.556 0.006 0.000 0.359 96 H C 0.473 175.889 175.328 0.147 0.000 1.134 96 H CA 0.732 56.847 56.048 0.113 0.000 1.187 96 H CB 2.050 31.793 29.762 -0.032 0.000 1.597 96 H HN 0.955 nan 8.280 nan 0.000 0.524 97 G N 3.947 112.381 108.800 -0.610 0.000 2.583 97 G HA2 -0.304 3.660 3.960 0.006 0.000 0.292 97 G HA3 -0.304 3.660 3.960 0.006 0.000 0.292 97 G C 0.276 175.224 174.900 0.081 0.000 1.203 97 G CA 0.683 45.625 45.100 -0.263 0.000 0.987 97 G HN 0.838 nan 8.290 nan 0.000 0.554 98 D N -0.182 120.258 120.400 0.065 0.000 2.636 98 D HA 0.198 4.841 4.640 0.006 0.000 0.270 98 D C 0.890 177.213 176.300 0.039 0.000 1.430 98 D CA 0.766 54.798 54.000 0.052 0.000 0.796 98 D CB -0.319 40.495 40.800 0.024 0.000 1.117 98 D HN 0.919 nan 8.370 nan 0.000 0.480 99 T N -2.080 112.513 114.554 0.065 0.000 2.898 99 T HA 0.114 4.468 4.350 0.006 0.000 0.301 99 T C 1.501 176.237 174.700 0.061 0.000 1.049 99 T CA 0.019 62.151 62.100 0.052 0.000 1.095 99 T CB 1.691 70.599 68.868 0.067 0.000 0.976 99 T HN -0.159 nan 8.240 nan 0.000 0.539 100 T N 2.046 116.626 114.554 0.043 0.000 2.653 100 T HA -0.165 4.188 4.350 0.006 0.000 0.268 100 T C 2.152 176.921 174.700 0.116 0.000 1.035 100 T CA 2.204 64.351 62.100 0.079 0.000 1.154 100 T CB -0.859 68.032 68.868 0.039 0.000 0.862 100 T HN 0.821 nan 8.240 nan 0.000 0.441 101 T N 1.228 115.823 114.554 0.068 0.000 2.746 101 T HA -0.115 4.238 4.350 0.006 0.000 0.267 101 T C 2.254 176.982 174.700 0.047 0.000 1.039 101 T CA 1.572 63.698 62.100 0.043 0.000 1.142 101 T CB -0.630 68.261 68.868 0.038 0.000 0.866 101 T HN 0.384 nan 8.240 nan 0.000 0.444 102 T N 1.403 116.002 114.554 0.076 0.000 2.803 102 T HA -0.092 4.262 4.350 0.006 0.000 0.269 102 T C 1.455 176.190 174.700 0.059 0.000 1.052 102 T CA 1.130 63.276 62.100 0.076 0.000 1.136 102 T CB -0.369 68.558 68.868 0.097 0.000 0.864 102 T HN 0.428 nan 8.240 nan 0.000 0.467 103 F N 1.932 121.847 119.950 -0.058 0.000 2.118 103 F HA 0.195 4.725 4.527 0.006 0.000 0.293 103 F C 2.390 178.148 175.800 -0.070 0.000 1.102 103 F CA 0.835 58.782 58.000 -0.088 0.000 1.247 103 F CB -1.044 37.903 39.000 -0.089 0.000 1.017 103 F HN 0.121 nan 8.300 nan 0.000 0.475 104 A N 0.792 123.417 122.820 -0.326 0.000 1.884 104 A HA -0.160 4.164 4.320 0.006 0.000 0.219 104 A C 2.514 179.917 177.584 -0.301 0.000 1.197 104 A CA 2.232 54.035 52.037 -0.390 0.000 0.637 104 A CB -1.902 17.013 19.000 -0.142 0.000 0.827 104 A HN 0.570 nan 8.150 nan 0.000 0.450 105 G N -1.119 107.589 108.800 -0.153 0.000 2.418 105 G HA2 -0.148 3.816 3.960 0.006 0.000 0.217 105 G HA3 -0.148 3.816 3.960 0.006 0.000 0.217 105 G C 1.832 176.750 174.900 0.030 0.000 1.158 105 G CA 1.348 46.420 45.100 -0.046 0.000 0.771 105 G HN 0.497 nan 8.290 nan 0.000 0.545 106 S N 0.258 115.917 115.700 -0.069 0.000 2.359 106 S HA -0.139 4.335 4.470 0.006 0.000 0.224 106 S C 2.179 176.688 174.600 -0.152 0.000 1.035 106 S CA 1.268 59.419 58.200 -0.081 0.000 1.018 106 S CB -0.322 62.795 63.200 -0.138 0.000 0.876 106 S HN 0.242 nan 8.310 nan 0.000 0.448 107 L N 1.637 122.623 121.223 -0.395 0.000 2.046 107 L HA 0.024 4.368 4.340 0.006 0.000 0.208 107 L C 2.340 178.938 176.870 -0.452 0.000 1.077 107 L CA 1.793 56.309 54.840 -0.539 0.000 0.747 107 L CB -0.993 40.572 42.059 -0.824 0.000 0.896 107 L HN 0.256 nan 8.230 nan 0.000 0.432 108 A N -0.776 121.921 122.820 -0.204 0.000 1.930 108 A HA -0.045 4.279 4.320 0.006 0.000 0.217 108 A C 2.419 180.221 177.584 0.363 0.000 1.175 108 A CA 1.537 53.603 52.037 0.049 0.000 0.627 108 A CB -1.005 17.997 19.000 0.004 0.000 0.815 108 A HN 0.521 nan 8.150 nan 0.000 0.443 109 A N -1.250 121.812 122.820 0.402 0.000 1.930 109 A HA -0.003 4.321 4.320 0.006 0.000 0.217 109 A C 2.002 179.699 177.584 0.188 0.000 1.175 109 A CA 1.470 53.696 52.037 0.316 0.000 0.627 109 A CB -0.668 18.398 19.000 0.110 0.000 0.815 109 A HN 0.680 nan 8.150 nan 0.000 0.443 110 F N -0.453 119.469 119.950 -0.046 0.000 2.171 110 F HA -0.170 4.361 4.527 0.006 0.000 0.300 110 F C 2.046 177.870 175.800 0.040 0.000 1.090 110 F CA 1.437 59.398 58.000 -0.065 0.000 1.293 110 F CB -0.433 38.462 39.000 -0.176 0.000 1.013 110 F HN 0.377 nan 8.300 nan 0.000 0.486 111 Y N -1.151 119.141 120.300 -0.014 0.000 2.333 111 Y HA -0.234 4.319 4.550 0.006 0.000 0.290 111 Y C 1.964 177.648 175.900 -0.361 0.000 1.144 111 Y CA 0.925 58.884 58.100 -0.235 0.000 1.228 111 Y CB -0.324 38.022 38.460 -0.190 0.000 0.985 111 Y HN 0.156 nan 8.280 nan 0.000 0.542 112 H N -0.332 118.782 119.070 0.073 0.000 2.586 112 H HA 0.072 4.631 4.556 0.006 0.000 0.273 112 H C 0.407 175.693 175.328 -0.070 0.000 0.997 112 H CA 0.364 56.417 56.048 0.008 0.000 1.177 112 H CB 0.412 30.204 29.762 0.050 0.000 1.471 112 H HN 0.448 nan 8.280 nan 0.000 0.538 113 Q N -0.176 119.594 119.800 -0.051 0.000 2.489 113 Q HA -0.173 4.170 4.340 0.006 0.000 0.259 113 Q C -0.063 175.920 176.000 -0.029 0.000 0.934 113 Q CA 0.528 56.270 55.803 -0.102 0.000 1.131 113 Q CB -1.982 26.693 28.738 -0.106 0.000 1.472 113 Q HN 0.491 nan 8.270 nan 0.000 0.560 114 I N 0.871 121.426 120.570 -0.023 0.000 2.634 114 I HA 0.267 4.440 4.170 0.006 0.000 0.284 114 I C 1.050 177.153 176.117 -0.024 0.000 1.124 114 I CA 0.121 61.374 61.300 -0.079 0.000 1.417 114 I CB 0.808 38.654 38.000 -0.256 0.000 1.396 114 I HN 0.181 nan 8.210 nan 0.000 0.571 115 A N 6.186 129.012 122.820 0.010 0.000 2.371 115 A HA 0.552 4.875 4.320 0.006 0.000 0.257 115 A C -0.405 177.203 177.584 0.040 0.000 1.089 115 A CA -0.301 51.781 52.037 0.074 0.000 0.794 115 A CB 0.667 19.780 19.000 0.188 0.000 1.029 115 A HN 0.472 nan 8.150 nan 0.000 0.488 116 V N 1.587 121.525 119.914 0.041 0.000 2.483 116 V HA 0.595 4.718 4.120 0.006 0.000 0.297 116 V C 0.648 176.751 176.094 0.015 0.000 1.027 116 V CA -0.050 62.264 62.300 0.024 0.000 0.855 116 V CB 1.790 33.611 31.823 -0.004 0.000 0.995 116 V HN 1.188 nan 8.190 nan 0.000 0.424 117 G N 2.240 111.098 108.800 0.097 0.000 2.335 117 G HA2 0.440 4.403 3.960 0.006 0.000 0.314 117 G HA3 0.440 4.403 3.960 0.006 0.000 0.314 117 G C -0.734 174.309 174.900 0.238 0.000 1.129 117 G CA -0.307 44.886 45.100 0.155 0.000 0.912 117 G HN 0.825 nan 8.290 nan 0.000 0.443 118 H N 2.953 122.015 119.070 -0.014 0.000 2.597 118 H HA 0.367 4.927 4.556 0.006 0.000 0.303 118 H C -0.525 174.925 175.328 0.203 0.000 1.057 118 H CA -0.668 55.407 56.048 0.045 0.000 1.261 118 H CB 1.193 30.915 29.762 -0.067 0.000 1.397 118 H HN 0.199 nan 8.280 nan 0.000 0.461 119 V N 5.688 125.722 119.914 0.199 0.000 2.461 119 V HA -0.018 4.106 4.120 0.006 0.000 0.275 119 V C 0.639 176.565 176.094 -0.281 0.000 1.047 119 V CA -0.042 62.318 62.300 0.101 0.000 0.955 119 V CB 0.932 32.867 31.823 0.186 0.000 0.988 119 V HN 1.033 nan 8.190 nan 0.000 0.471 120 E N 2.582 122.679 120.200 -0.171 0.000 2.266 120 E HA -0.171 4.182 4.350 0.006 0.000 0.209 120 E C -0.193 176.145 176.600 -0.436 0.000 1.286 120 E CA 0.379 56.639 56.400 -0.234 0.000 0.677 120 E CB -0.777 28.751 29.700 -0.285 0.000 1.173 120 E HN 1.002 nan 8.360 nan 0.000 0.384 121 A N 0.549 123.150 122.820 -0.366 0.000 2.312 121 A HA 0.749 5.073 4.320 0.006 0.000 0.328 121 A C 1.394 178.920 177.584 -0.097 0.000 1.158 121 A CA 0.480 52.308 52.037 -0.349 0.000 0.821 121 A CB 1.362 20.273 19.000 -0.149 0.000 1.170 121 A HN 1.270 nan 8.150 nan 0.000 0.490 122 G N 0.092 108.872 108.800 -0.033 0.000 2.176 122 G HA2 -0.161 3.803 3.960 0.006 0.000 0.232 122 G HA3 -0.161 3.803 3.960 0.006 0.000 0.232 122 G C 0.033 174.921 174.900 -0.020 0.000 0.986 122 G CA 0.136 45.219 45.100 -0.030 0.000 0.643 122 G HN 0.821 nan 8.290 nan 0.000 0.522 123 L N 1.289 122.503 121.223 -0.015 0.000 2.360 123 L HA 0.592 4.935 4.340 0.006 0.000 0.276 123 L C 0.666 177.534 176.870 -0.003 0.000 1.121 123 L CA -0.273 54.565 54.840 -0.003 0.000 0.845 123 L CB 0.573 42.631 42.059 -0.002 0.000 1.143 123 L HN 0.067 nan 8.230 nan 0.000 0.452 124 R N 1.898 122.395 120.500 -0.004 0.000 2.621 124 R HA 0.320 4.663 4.340 0.006 0.000 0.284 124 R C 0.103 176.399 176.300 -0.005 0.000 0.998 124 R CA -0.550 55.544 56.100 -0.010 0.000 0.895 124 R CB 2.063 32.351 30.300 -0.021 0.000 1.195 124 R HN 0.526 nan 8.270 nan 0.000 0.450 125 T N -0.108 114.443 114.554 -0.006 0.000 3.009 125 T HA 0.084 4.438 4.350 0.006 0.000 0.258 125 T C 1.271 175.966 174.700 -0.009 0.000 1.063 125 T CA 1.144 63.244 62.100 -0.000 0.000 1.139 125 T CB 0.156 69.029 68.868 0.008 0.000 0.890 125 T HN 0.906 nan 8.240 nan 0.000 0.471 126 G N 1.819 110.607 108.800 -0.021 0.000 2.268 126 G HA2 -0.244 3.720 3.960 0.006 0.000 0.240 126 G HA3 -0.244 3.720 3.960 0.006 0.000 0.240 126 G C 0.156 175.032 174.900 -0.041 0.000 1.010 126 G CA 0.030 45.112 45.100 -0.030 0.000 0.618 126 G HN 0.585 nan 8.290 nan 0.000 0.516 127 N N 0.746 119.427 118.700 -0.033 0.000 2.419 127 N HA 0.300 5.044 4.740 0.006 0.000 0.277 127 N C 1.249 176.718 175.510 -0.068 0.000 1.006 127 N CA -0.002 53.023 53.050 -0.043 0.000 0.923 127 N CB 0.919 39.404 38.487 -0.003 0.000 1.140 127 N HN 0.306 nan 8.380 nan 0.000 0.488 128 K N 3.720 124.014 120.400 -0.177 0.000 2.486 128 K HA -0.076 4.247 4.320 0.006 0.000 0.194 128 K C -0.174 176.299 176.600 -0.212 0.000 1.033 128 K CA 0.878 57.007 56.287 -0.263 0.000 1.004 128 K CB 0.082 32.346 32.500 -0.394 0.000 0.798 128 K HN 0.678 nan 8.250 nan 0.000 0.495 129 Y N -0.080 120.271 120.300 0.084 0.000 2.641 129 Y HA 0.258 4.812 4.550 0.007 0.000 0.248 129 Y C -0.142 175.830 175.900 0.120 0.000 1.170 129 Y CA -0.828 57.345 58.100 0.122 0.000 1.201 129 Y CB 1.364 39.800 38.460 -0.040 0.000 1.232 129 Y HN -0.106 nan 8.280 nan 0.000 0.537 130 S N 2.549 118.368 115.700 0.197 0.000 2.673 130 S HA 0.262 4.735 4.470 0.006 0.000 0.256 130 S C -2.830 171.823 174.600 0.087 0.000 1.141 130 S CA -1.081 57.201 58.200 0.137 0.000 1.109 130 S CB 1.512 64.766 63.200 0.091 0.000 1.101 130 S HN -0.043 nan 8.310 nan 0.000 0.471 131 P HA 0.436 nan 4.420 nan 0.000 0.281 131 P C -1.060 176.349 177.300 0.180 0.000 1.249 131 P CA -0.524 62.648 63.100 0.120 0.000 0.810 131 P CB 0.718 32.459 31.700 0.068 0.000 1.008 132 F N 4.399 124.384 119.950 0.058 0.000 2.467 132 F HA 0.467 4.997 4.527 0.005 0.000 0.336 132 F C -1.830 173.994 175.800 0.040 0.000 1.123 132 F CA -2.702 55.343 58.000 0.073 0.000 0.964 132 F CB 1.873 40.942 39.000 0.114 0.000 1.136 132 F HN 0.150 nan 8.300 nan 0.000 0.447 133 P HA 0.057 nan 4.420 nan 0.000 0.257 133 P C 0.691 177.837 177.300 -0.256 0.000 1.281 133 P CA 0.291 62.996 63.100 -0.658 0.000 0.826 133 P CB 0.203 31.459 31.700 -0.741 0.000 1.237 134 E N 1.422 121.545 120.200 -0.128 0.000 2.055 134 E HA -0.284 4.069 4.350 0.006 0.000 0.209 134 E C 1.787 178.354 176.600 -0.055 0.000 1.036 134 E CA 1.729 58.092 56.400 -0.062 0.000 0.849 134 E CB -0.838 28.855 29.700 -0.013 0.000 0.767 134 E HN 0.392 nan 8.360 nan 0.000 0.461 135 E N 1.005 121.187 120.200 -0.030 0.000 2.086 135 E HA -0.201 4.153 4.350 0.006 0.000 0.200 135 E C 2.159 178.717 176.600 -0.070 0.000 1.012 135 E CA 1.182 57.563 56.400 -0.031 0.000 0.812 135 E CB -0.386 29.308 29.700 -0.010 0.000 0.743 135 E HN 0.195 nan 8.360 nan 0.000 0.453 136 L N 0.664 121.823 121.223 -0.108 0.000 2.156 136 L HA -0.088 4.256 4.340 0.006 0.000 0.208 136 L C 1.717 178.442 176.870 -0.241 0.000 1.095 136 L CA 1.397 56.138 54.840 -0.165 0.000 0.770 136 L CB -0.478 41.474 42.059 -0.178 0.000 0.914 136 L HN 0.158 nan 8.230 nan 0.000 0.439 137 N N -0.154 118.401 118.700 -0.242 0.000 2.061 137 N HA -0.205 4.538 4.740 0.006 0.000 0.193 137 N C 1.933 177.373 175.510 -0.117 0.000 1.030 137 N CA 1.388 54.295 53.050 -0.239 0.000 0.856 137 N CB -0.251 38.163 38.487 -0.123 0.000 1.023 137 N HN 0.284 nan 8.380 nan 0.000 0.424 138 R N 0.391 120.859 120.500 -0.053 0.000 2.073 138 R HA -0.054 4.290 4.340 0.006 0.000 0.234 138 R C 1.229 177.530 176.300 0.001 0.000 1.134 138 R CA 0.877 56.994 56.100 0.029 0.000 0.952 138 R CB -0.148 30.177 30.300 0.042 0.000 0.850 138 R HN 0.393 nan 8.270 nan 0.000 0.433 142 G N 1.400 110.179 108.800 -0.035 0.000 2.422 142 G HA2 0.092 4.056 3.960 0.006 0.000 0.218 142 G HA3 0.092 4.056 3.960 0.006 0.000 0.218 142 G C 1.645 176.609 174.900 0.107 0.000 1.146 142 G CA 1.192 46.373 45.100 0.134 0.000 0.769 142 G HN 0.667 nan 8.290 nan 0.000 0.547 143 A N -0.006 122.816 122.820 0.003 0.000 2.121 143 A HA 0.196 4.520 4.320 0.006 0.000 0.218 143 A C 2.249 179.776 177.584 -0.094 0.000 1.154 143 A CA 0.990 53.005 52.037 -0.037 0.000 0.679 143 A CB -0.189 18.773 19.000 -0.064 0.000 0.795 143 A HN 0.407 nan 8.150 nan 0.000 0.458 144 I N -0.532 119.966 120.570 -0.120 0.000 2.685 144 I HA 0.115 4.289 4.170 0.006 0.000 0.251 144 I C 1.542 177.594 176.117 -0.108 0.000 1.102 144 I CA 0.435 61.626 61.300 -0.182 0.000 1.442 144 I CB -0.356 37.513 38.000 -0.219 0.000 1.194 144 I HN 0.199 nan 8.210 nan 0.000 0.448 145 A N 1.601 124.336 122.820 -0.141 0.000 2.608 145 A HA -0.175 4.149 4.320 0.006 0.000 0.239 145 A C 0.758 178.174 177.584 -0.280 0.000 1.018 145 A CA 0.626 52.521 52.037 -0.236 0.000 0.766 145 A CB -0.148 18.615 19.000 -0.394 0.000 0.928 145 A HN 0.341 nan 8.150 nan 0.000 0.512 146 D N 1.106 121.381 120.400 -0.208 0.000 2.162 146 D HA 0.105 4.749 4.640 0.006 0.000 0.205 146 D C 0.375 176.493 176.300 -0.304 0.000 0.964 146 D CA 1.187 55.092 54.000 -0.159 0.000 0.847 146 D CB -0.024 40.743 40.800 -0.055 0.000 0.988 146 D HN 0.549 nan 8.370 nan 0.000 0.480 147 L N 0.266 121.237 121.223 -0.421 0.000 2.346 147 L HA 0.383 4.726 4.340 0.006 0.000 0.276 147 L C -0.879 175.514 176.870 -0.795 0.000 1.006 147 L CA -0.690 53.828 54.840 -0.537 0.000 0.817 147 L CB 1.802 43.572 42.059 -0.483 0.000 1.272 147 L HN -0.080 nan 8.230 nan 0.000 0.421 148 H N 2.916 121.667 119.070 -0.532 0.000 2.595 148 H HA 0.358 4.917 4.556 0.006 0.000 0.313 148 H C -1.107 173.984 175.328 -0.395 0.000 1.023 148 H CA -0.194 55.622 56.048 -0.388 0.000 1.218 148 H CB 0.752 30.367 29.762 -0.244 0.000 1.403 148 H HN 0.317 nan 8.280 nan 0.000 0.477 149 F N 2.254 122.273 119.950 0.114 0.000 2.351 149 F HA 0.414 4.945 4.527 0.006 0.000 0.362 149 F C 0.715 176.533 175.800 0.031 0.000 1.131 149 F CA -0.873 57.199 58.000 0.120 0.000 1.187 149 F CB 0.482 39.543 39.000 0.101 0.000 1.434 149 F HN 0.557 nan 8.300 nan 0.000 0.553 150 A N 4.650 127.565 122.820 0.159 0.000 2.401 150 A HA 0.391 4.715 4.320 0.006 0.000 0.259 150 A C -1.787 175.857 177.584 0.100 0.000 1.103 150 A CA -1.257 50.825 52.037 0.075 0.000 0.789 150 A CB 0.499 19.515 19.000 0.027 0.000 1.035 150 A HN 0.452 nan 8.150 nan 0.000 0.491 151 P HA 0.024 nan 4.420 nan 0.000 0.218 151 P C 0.513 177.864 177.300 0.085 0.000 1.152 151 P CA 1.568 64.728 63.100 0.101 0.000 0.826 151 P CB 0.157 31.928 31.700 0.118 0.000 0.790 152 T N -5.943 108.646 114.554 0.058 0.000 2.903 152 T HA 0.558 4.911 4.350 0.006 0.000 0.299 152 T C 1.328 176.029 174.700 0.001 0.000 1.093 152 T CA -0.330 61.779 62.100 0.016 0.000 1.002 152 T CB 1.417 70.285 68.868 -0.000 0.000 1.127 152 T HN -0.017 nan 8.240 nan 0.000 0.488 153 G N 0.696 109.487 108.800 -0.016 0.000 2.503 153 G HA2 -0.261 3.702 3.960 0.006 0.000 0.221 153 G HA3 -0.261 3.702 3.960 0.006 0.000 0.221 153 G C 1.273 176.158 174.900 -0.024 0.000 1.131 153 G CA 0.898 45.986 45.100 -0.020 0.000 0.756 153 G HN 0.710 nan 8.290 nan 0.000 0.572 154 Q N 0.513 120.300 119.800 -0.022 0.000 2.045 154 Q HA -0.154 4.189 4.340 0.006 0.000 0.206 154 Q C 3.024 179.013 176.000 -0.019 0.000 0.991 154 Q CA 1.914 57.706 55.803 -0.017 0.000 0.851 154 Q CB -0.796 27.941 28.738 -0.003 0.000 0.911 154 Q HN 0.434 nan 8.270 nan 0.000 0.418 155 A N 0.850 123.664 122.820 -0.010 0.000 1.940 155 A HA -0.231 4.092 4.320 0.006 0.000 0.219 155 A C 2.075 179.631 177.584 -0.047 0.000 1.176 155 A CA 2.149 54.174 52.037 -0.020 0.000 0.631 155 A CB -0.470 18.528 19.000 -0.003 0.000 0.814 155 A HN 0.388 nan 8.150 nan 0.000 0.446 156 K N -0.145 120.227 120.400 -0.046 0.000 2.148 156 K HA -0.144 4.179 4.320 0.006 0.000 0.204 156 K C 1.232 177.783 176.600 -0.082 0.000 1.050 156 K CA 1.690 57.932 56.287 -0.075 0.000 0.942 156 K CB -0.177 32.286 32.500 -0.060 0.000 0.724 156 K HN 0.355 nan 8.250 nan 0.000 0.446 157 D N 0.715 121.079 120.400 -0.060 0.000 2.097 157 D HA -0.147 4.497 4.640 0.006 0.000 0.195 157 D C 1.493 177.754 176.300 -0.066 0.000 0.989 157 D CA 1.005 54.971 54.000 -0.057 0.000 0.827 157 D CB -0.357 40.418 40.800 -0.041 0.000 0.966 157 D HN 0.285 nan 8.370 nan 0.000 0.456 158 N N 1.093 119.756 118.700 -0.061 0.000 2.018 158 N HA -0.138 4.605 4.740 0.006 0.000 0.196 158 N C 2.275 177.727 175.510 -0.097 0.000 1.043 158 N CA 0.601 53.611 53.050 -0.066 0.000 0.856 158 N CB -0.828 37.628 38.487 -0.053 0.000 1.042 158 N HN 0.231 nan 8.380 nan 0.000 0.423 159 L N 0.880 122.024 121.223 -0.131 0.000 2.021 159 L HA -0.205 4.138 4.340 0.006 0.000 0.215 159 L C 2.408 179.163 176.870 -0.190 0.000 1.074 159 L CA 1.125 55.837 54.840 -0.212 0.000 0.760 159 L CB -0.628 41.241 42.059 -0.317 0.000 0.889 159 L HN 0.132 nan 8.230 nan 0.000 0.433 160 L N -0.559 120.575 121.223 -0.148 0.000 2.083 160 L HA -0.226 4.117 4.340 0.006 0.000 0.209 160 L C 2.598 179.412 176.870 -0.092 0.000 1.083 160 L CA 1.285 56.054 54.840 -0.118 0.000 0.752 160 L CB -0.444 41.559 42.059 -0.093 0.000 0.899 160 L HN 0.199 nan 8.230 nan 0.000 0.433 161 K N 0.144 120.495 120.400 -0.081 0.000 2.360 161 K HA -0.143 4.180 4.320 0.006 0.000 0.201 161 K C 1.263 177.824 176.600 -0.066 0.000 1.046 161 K CA 0.967 57.216 56.287 -0.064 0.000 0.945 161 K CB 0.146 32.613 32.500 -0.056 0.000 0.750 161 K HN 0.377 nan 8.250 nan 0.000 0.464 162 E N -0.062 120.088 120.200 -0.083 0.000 2.444 162 E HA -0.013 4.341 4.350 0.006 0.000 0.191 162 E C -0.300 176.252 176.600 -0.079 0.000 1.041 162 E CA -0.189 56.163 56.400 -0.080 0.000 0.883 162 E CB 0.212 29.858 29.700 -0.090 0.000 1.024 162 E HN 0.235 nan 8.360 nan 0.000 0.470 163 N N 1.406 120.059 118.700 -0.079 0.000 2.869 163 N HA -0.154 4.590 4.740 0.006 0.000 0.249 163 N C -1.240 174.223 175.510 -0.078 0.000 1.104 163 N CA 0.626 53.635 53.050 -0.067 0.000 0.760 163 N CB -1.008 37.450 38.487 -0.048 0.000 1.108 163 N HN 0.037 nan 8.380 nan 0.000 0.555 164 K N 0.969 121.297 120.400 -0.120 0.000 2.205 164 K HA 0.252 4.576 4.320 0.006 0.000 0.279 164 K C 0.124 176.652 176.600 -0.121 0.000 1.027 164 K CA -0.511 55.691 56.287 -0.141 0.000 0.932 164 K CB 0.776 33.094 32.500 -0.302 0.000 1.032 164 K HN 0.112 nan 8.250 nan 0.000 0.466 165 K N 1.807 122.159 120.400 -0.079 0.000 2.484 165 K HA -0.059 4.265 4.320 0.006 0.000 0.280 165 K C 1.068 177.605 176.600 -0.106 0.000 1.013 165 K CA -0.080 56.167 56.287 -0.067 0.000 1.029 165 K CB 0.764 33.245 32.500 -0.031 0.000 0.902 165 K HN 0.758 nan 8.250 nan 0.000 0.481 166 A N 4.268 127.031 122.820 -0.095 0.000 1.903 166 A HA -0.238 4.085 4.320 0.006 0.000 0.219 166 A C 1.168 178.665 177.584 -0.145 0.000 1.191 166 A CA 1.958 53.928 52.037 -0.112 0.000 0.638 166 A CB -0.344 18.618 19.000 -0.063 0.000 0.823 166 A HN 0.867 nan 8.150 nan 0.000 0.451 167 D N -0.081 120.273 120.400 -0.077 0.000 2.411 167 D HA -0.080 4.563 4.640 0.006 0.000 0.226 167 D C 1.349 177.602 176.300 -0.078 0.000 0.988 167 D CA 1.328 55.320 54.000 -0.014 0.000 0.938 167 D CB -0.194 40.638 40.800 0.054 0.000 0.883 167 D HN 0.653 nan 8.370 nan 0.000 0.525 168 S N -0.601 114.923 115.700 -0.294 0.000 2.847 168 S HA 0.142 4.615 4.470 0.006 0.000 0.254 168 S C 0.185 174.307 174.600 -0.798 0.000 1.039 168 S CA -0.592 57.354 58.200 -0.424 0.000 1.113 168 S CB 0.546 63.677 63.200 -0.115 0.000 1.092 168 S HN -0.052 nan 8.310 nan 0.000 0.620 169 I N 2.547 122.574 120.570 -0.905 0.000 2.362 169 I HA 0.530 4.704 4.170 0.006 0.000 0.289 169 I C -1.342 174.273 176.117 -0.837 0.000 0.994 169 I CA -0.998 59.880 61.300 -0.703 0.000 1.158 169 I CB 0.456 38.249 38.000 -0.344 0.000 1.315 169 I HN 0.141 nan 8.210 nan 0.000 0.451 170 F N 4.868 124.836 119.950 0.029 0.000 2.477 170 F HA 0.448 4.978 4.527 0.006 0.000 0.335 170 F C 0.301 176.168 175.800 0.112 0.000 1.130 170 F CA -1.215 56.842 58.000 0.095 0.000 0.948 170 F CB 1.674 40.789 39.000 0.192 0.000 1.154 170 F HN 0.031 nan 8.300 nan 0.000 0.439 171 V N 3.102 123.138 119.914 0.202 0.000 2.415 171 V HA 0.100 4.224 4.120 0.006 0.000 0.267 171 V C 0.426 176.611 176.094 0.153 0.000 1.042 171 V CA 0.394 62.775 62.300 0.136 0.000 1.000 171 V CB 0.631 32.497 31.823 0.071 0.000 1.015 171 V HN 1.019 nan 8.190 nan 0.000 0.478 172 T N 2.722 117.368 114.554 0.153 0.000 3.038 172 T HA 0.420 4.774 4.350 0.006 0.000 0.244 172 T C 0.819 175.569 174.700 0.084 0.000 1.016 172 T CA 0.772 62.945 62.100 0.122 0.000 1.098 172 T CB 0.319 69.275 68.868 0.147 0.000 0.954 172 T HN 1.294 nan 8.240 nan 0.000 0.469 173 G N 2.327 111.181 108.800 0.090 0.000 2.719 173 G HA2 -0.158 3.806 3.960 0.006 0.000 0.686 173 G HA3 -0.158 3.806 3.960 0.006 0.000 0.686 173 G C -0.674 174.289 174.900 0.105 0.000 1.201 173 G CA -0.829 44.327 45.100 0.093 0.000 0.768 173 G HN 0.363 nan 8.290 nan 0.000 0.629 174 N N 0.719 119.502 118.700 0.139 0.000 2.440 174 N HA 0.138 4.881 4.740 0.006 0.000 0.265 174 N C 2.143 177.704 175.510 0.084 0.000 1.239 174 N CA 0.856 53.978 53.050 0.120 0.000 0.909 174 N CB 0.795 39.361 38.487 0.132 0.000 1.066 174 N HN 1.019 nan 8.380 nan 0.000 0.474 175 T N 1.393 115.985 114.554 0.062 0.000 2.946 175 T HA -0.153 4.201 4.350 0.006 0.000 0.271 175 T C 1.796 176.510 174.700 0.023 0.000 1.104 175 T CA 1.097 63.213 62.100 0.026 0.000 1.114 175 T CB -0.133 68.729 68.868 -0.010 0.000 0.867 175 T HN 0.493 nan 8.240 nan 0.000 0.513 176 A N 2.119 124.960 122.820 0.034 0.000 1.884 176 A HA -0.059 4.265 4.320 0.006 0.000 0.219 176 A C 2.221 179.845 177.584 0.067 0.000 1.197 176 A CA 1.942 54.004 52.037 0.042 0.000 0.637 176 A CB -0.994 18.033 19.000 0.045 0.000 0.827 176 A HN 0.501 nan 8.150 nan 0.000 0.450 177 I N 0.787 121.402 120.570 0.076 0.000 2.113 177 I HA -0.333 3.841 4.170 0.006 0.000 0.242 177 I C 2.079 178.232 176.117 0.060 0.000 1.064 177 I CA 2.028 63.374 61.300 0.078 0.000 1.320 177 I CB -0.816 37.233 38.000 0.083 0.000 1.028 177 I HN 0.372 nan 8.210 nan 0.000 0.406 178 D N 0.459 120.893 120.400 0.056 0.000 2.191 178 D HA -0.309 4.334 4.640 0.006 0.000 0.190 178 D C 2.208 178.559 176.300 0.084 0.000 1.007 178 D CA 2.074 56.109 54.000 0.059 0.000 0.865 178 D CB -0.162 40.666 40.800 0.047 0.000 0.929 178 D HN 0.458 nan 8.370 nan 0.000 0.447 179 A N 1.177 124.049 122.820 0.086 0.000 1.892 179 A HA -0.191 4.133 4.320 0.006 0.000 0.218 179 A C 2.495 180.093 177.584 0.023 0.000 1.188 179 A CA 1.140 53.269 52.037 0.153 0.000 0.631 179 A CB -0.902 18.157 19.000 0.098 0.000 0.822 179 A HN 0.247 nan 8.150 nan 0.000 0.447 180 L N 0.106 121.300 121.223 -0.049 0.000 2.034 180 L HA -0.287 4.057 4.340 0.006 0.000 0.217 180 L C 1.562 178.398 176.870 -0.056 0.000 1.077 180 L CA 1.693 56.483 54.840 -0.083 0.000 0.769 180 L CB -0.953 41.112 42.059 0.010 0.000 0.890 180 L HN 0.480 nan 8.230 nan 0.000 0.435 181 N N -0.738 117.954 118.700 -0.013 0.000 2.680 181 N HA -0.087 4.657 4.740 0.006 0.000 0.197 181 N C 1.097 176.578 175.510 -0.048 0.000 1.288 181 N CA 1.112 54.153 53.050 -0.015 0.000 0.924 181 N CB 0.119 38.613 38.487 0.011 0.000 1.025 181 N HN 0.463 nan 8.380 nan 0.000 0.447 182 T N -1.885 112.607 114.554 -0.103 0.000 3.048 182 T HA 0.055 4.409 4.350 0.006 0.000 0.254 182 T C 1.782 176.306 174.700 -0.293 0.000 0.942 182 T CA 0.065 62.026 62.100 -0.231 0.000 0.931 182 T CB 0.281 68.905 68.868 -0.407 0.000 1.220 182 T HN 0.049 nan 8.240 nan 0.000 0.503 183 T N 1.909 116.312 114.554 -0.252 0.000 2.937 183 T HA 0.149 4.503 4.350 0.006 0.000 0.260 183 T C 0.726 175.355 174.700 -0.119 0.000 1.051 183 T CA 0.616 62.590 62.100 -0.211 0.000 1.141 183 T CB 0.046 68.750 68.868 -0.273 0.000 0.879 183 T HN 0.051 nan 8.240 nan 0.000 0.459 184 V N 5.623 125.478 119.914 -0.099 0.000 2.338 184 V HA 0.256 4.380 4.120 0.006 0.000 0.255 184 V C 0.625 176.699 176.094 -0.032 0.000 1.082 184 V CA -0.487 61.783 62.300 -0.049 0.000 0.951 184 V CB -0.446 31.365 31.823 -0.020 0.000 1.102 184 V HN 0.362 nan 8.190 nan 0.000 0.489 185 R N 2.845 123.339 120.500 -0.011 0.000 2.608 185 R HA 0.504 4.848 4.340 0.006 0.000 0.255 185 R C -0.358 175.962 176.300 0.034 0.000 1.086 185 R CA -0.739 55.371 56.100 0.016 0.000 1.125 185 R CB 1.350 31.674 30.300 0.040 0.000 1.193 185 R HN 0.408 nan 8.270 nan 0.000 0.553 186 D N 0.321 120.740 120.400 0.033 0.000 2.323 186 D HA 0.009 4.652 4.640 0.006 0.000 0.218 186 D C 1.422 177.752 176.300 0.050 0.000 0.973 186 D CA 1.061 55.080 54.000 0.033 0.000 0.890 186 D CB -0.014 40.795 40.800 0.015 0.000 1.011 186 D HN 0.838 nan 8.370 nan 0.000 0.499 187 G N 0.569 109.396 108.800 0.045 0.000 3.186 187 G HA2 -0.138 3.826 3.960 0.006 0.000 0.214 187 G HA3 -0.138 3.826 3.960 0.006 0.000 0.214 187 G C 0.156 175.084 174.900 0.045 0.000 1.222 187 G CA -0.320 44.798 45.100 0.031 0.000 0.921 187 G HN 0.146 nan 8.290 nan 0.000 0.504 188 Y N 1.625 121.905 120.300 -0.033 0.000 2.729 188 Y HA 0.342 4.895 4.550 0.005 0.000 0.331 188 Y C 0.620 176.501 175.900 -0.032 0.000 1.208 188 Y CA -0.147 57.932 58.100 -0.035 0.000 1.521 188 Y CB 0.191 38.614 38.460 -0.063 0.000 1.233 188 Y HN 0.166 nan 8.280 nan 0.000 0.539 189 S N 5.068 120.426 115.700 -0.572 0.000 2.433 189 S HA 0.550 5.024 4.470 0.006 0.000 0.310 189 S C -1.375 172.965 174.600 -0.434 0.000 1.097 189 S CA -0.464 57.510 58.200 -0.377 0.000 1.103 189 S CB 0.363 nan 63.200 nan 0.000 0.992 189 S HN 0.840 nan 8.310 nan 0.000 0.469 190 H N 2.276 121.148 119.070 -0.331 0.000 3.137 190 H HA 0.522 5.081 4.556 0.005 0.000 0.336 190 H C -1.832 173.427 175.328 -0.114 0.000 1.055 190 H CA 0.393 56.323 56.048 -0.196 0.000 1.349 190 H CB 2.003 31.709 29.762 -0.094 0.000 1.939 190 H HN 0.368 nan 8.280 nan 0.000 0.487 191 P HA -0.136 nan 4.420 nan 0.000 0.216 191 P C 1.391 178.525 177.300 -0.277 0.000 1.153 191 P CA 2.134 65.046 63.100 -0.314 0.000 0.848 191 P CB 0.054 31.569 31.700 -0.308 0.000 0.787 192 V N -0.740 118.984 119.914 -0.317 0.000 2.469 192 V HA -0.234 3.890 4.120 0.006 0.000 0.251 192 V C 3.046 179.075 176.094 -0.108 0.000 1.064 192 V CA 2.264 64.462 62.300 -0.170 0.000 1.066 192 V CB -1.313 30.615 31.823 0.175 0.000 0.667 192 V HN 0.427 nan 8.190 nan 0.000 0.461 193 L N -1.718 119.492 121.223 -0.022 0.000 2.492 193 L HA 0.078 4.422 4.340 0.006 0.000 0.223 193 L C 1.981 178.810 176.870 -0.068 0.000 1.132 193 L CA 1.884 56.685 54.840 -0.065 0.000 0.850 193 L CB -0.897 41.090 42.059 -0.119 0.000 0.966 193 L HN 0.330 nan 8.230 nan 0.000 0.454 194 D N -1.272 119.075 120.400 -0.089 0.000 2.201 194 D HA -0.107 4.537 4.640 0.006 0.000 0.209 194 D C 2.139 178.400 176.300 -0.067 0.000 0.961 194 D CA 1.076 55.032 54.000 -0.075 0.000 0.861 194 D CB 0.224 40.972 40.800 -0.086 0.000 0.997 194 D HN 0.660 nan 8.370 nan 0.000 0.486 195 Q N 0.367 120.098 119.800 -0.116 0.000 2.297 195 Q HA -0.089 4.255 4.340 0.006 0.000 0.208 195 Q C 2.131 178.150 176.000 0.032 0.000 0.981 195 Q CA 0.730 56.480 55.803 -0.089 0.000 0.876 195 Q CB 0.221 28.785 28.738 -0.288 0.000 0.921 195 Q HN 0.125 nan 8.270 nan 0.000 0.446 196 V N -0.970 118.959 119.914 0.024 0.000 2.725 196 V HA 0.037 4.161 4.120 0.006 0.000 0.247 196 V C 1.495 177.608 176.094 0.031 0.000 1.058 196 V CA 0.962 63.312 62.300 0.082 0.000 1.080 196 V CB -0.991 30.874 31.823 0.070 0.000 0.713 196 V HN 0.616 nan 8.190 nan 0.000 0.465 197 G N 0.907 109.708 108.800 0.002 0.000 2.634 197 G HA2 -0.410 3.553 3.960 0.006 0.000 0.309 197 G HA3 -0.410 3.553 3.960 0.006 0.000 0.309 197 G C 0.697 175.592 174.900 -0.007 0.000 1.265 197 G CA 1.076 46.172 45.100 -0.006 0.000 0.998 197 G HN 0.838 nan 8.290 nan 0.000 0.551 198 E N 0.843 121.038 120.200 -0.007 0.000 2.394 198 E HA 0.510 4.864 4.350 0.006 0.000 0.191 198 E C 0.773 177.359 176.600 -0.023 0.000 1.044 198 E CA 1.616 58.007 56.400 -0.014 0.000 0.939 198 E CB -0.935 28.758 29.700 -0.012 0.000 1.089 198 E HN 1.568 nan 8.360 nan 0.000 0.456 199 D N 0.528 120.918 120.400 -0.017 0.000 2.210 199 D HA 0.410 5.053 4.640 0.006 0.000 0.249 199 D C 0.584 176.849 176.300 -0.058 0.000 1.078 199 D CA -0.142 53.842 54.000 -0.026 0.000 0.875 199 D CB 0.687 nan 40.800 nan 0.000 1.175 199 D HN 0.241 nan 8.370 nan 0.000 0.440 203 L N 7.597 128.723 121.223 -0.162 0.000 2.361 203 L HA 0.483 4.827 4.340 0.006 0.000 0.278 203 L C -1.108 175.744 176.870 -0.029 0.000 1.113 203 L CA 0.232 55.026 54.840 -0.076 0.000 0.849 203 L CB 1.180 43.168 42.059 -0.117 0.000 1.155 203 L HN 0.641 nan 8.230 nan 0.000 0.452 204 L N 5.384 126.633 121.223 0.043 0.000 2.317 204 L HA 0.522 4.866 4.340 0.006 0.000 0.281 204 L C 0.662 177.714 176.870 0.304 0.000 1.024 204 L CA 0.169 55.078 54.840 0.116 0.000 0.810 204 L CB 1.508 43.536 42.059 -0.051 0.000 1.240 204 L HN 0.816 nan 8.230 nan 0.000 0.427 221 K N 1.310 121.774 120.400 0.106 0.000 2.062 221 K HA 0.312 4.636 4.320 0.006 0.000 0.205 221 K C 1.877 178.503 176.600 0.043 0.000 1.051 221 K CA 1.285 57.592 56.287 0.033 0.000 0.941 221 K CB -1.096 31.405 32.500 0.003 0.000 0.719 221 K HN 0.288 nan 8.250 nan 0.000 0.440 222 A N 1.105 123.970 122.820 0.076 0.000 1.877 222 A HA 0.024 4.348 4.320 0.006 0.000 0.216 222 A C 2.463 180.169 177.584 0.203 0.000 1.186 222 A CA 1.648 53.758 52.037 0.121 0.000 0.620 222 A CB -0.388 18.700 19.000 0.147 0.000 0.822 222 A HN 0.502 nan 8.150 nan 0.000 0.443 223 I N -0.975 119.718 120.570 0.206 0.000 2.163 223 I HA -0.211 3.963 4.170 0.006 0.000 0.240 223 I C 2.543 178.786 176.117 0.210 0.000 1.081 223 I CA 1.632 63.063 61.300 0.219 0.000 1.353 223 I CB -0.447 37.679 38.000 0.209 0.000 1.054 223 I HN 0.335 nan 8.210 nan 0.000 0.407 224 R N 1.690 122.312 120.500 0.203 0.000 2.133 224 R HA -0.239 4.104 4.340 0.006 0.000 0.245 224 R C 2.379 178.752 176.300 0.122 0.000 1.137 224 R CA 1.913 58.098 56.100 0.142 0.000 0.947 224 R CB -0.450 29.868 30.300 0.030 0.000 0.865 224 R HN 0.231 nan 8.270 nan 0.000 0.437 225 R N -0.006 120.555 120.500 0.102 0.000 2.103 225 R HA -0.177 4.166 4.340 0.006 0.000 0.234 225 R C 2.480 178.932 176.300 0.253 0.000 1.132 225 R CA 2.316 58.475 56.100 0.098 0.000 0.925 225 R CB -0.872 29.401 30.300 -0.045 0.000 0.842 225 R HN 0.330 nan 8.270 nan 0.000 0.430 226 I N 0.760 121.564 120.570 0.389 0.000 2.181 226 I HA -0.348 3.826 4.170 0.006 0.000 0.247 226 I C 2.473 178.834 176.117 0.407 0.000 1.081 226 I CA 1.489 63.080 61.300 0.485 0.000 1.340 226 I CB -0.504 37.686 38.000 0.316 0.000 1.036 226 I HN 0.012 nan 8.210 nan 0.000 0.417 227 V N 0.963 121.022 119.914 0.243 0.000 2.223 227 V HA -0.237 3.886 4.120 0.006 0.000 0.244 227 V C 2.645 178.836 176.094 0.163 0.000 1.045 227 V CA 2.307 64.709 62.300 0.170 0.000 1.000 227 V CB -1.661 30.223 31.823 0.102 0.000 0.635 227 V HN 0.576 nan 8.190 nan 0.000 0.445 228 G N -0.937 107.940 108.800 0.128 0.000 2.485 228 G HA2 -0.316 3.647 3.960 0.006 0.000 0.221 228 G HA3 -0.316 3.647 3.960 0.006 0.000 0.221 228 G C 1.543 176.484 174.900 0.067 0.000 1.115 228 G CA 1.206 46.354 45.100 0.081 0.000 0.751 228 G HN 0.639 nan 8.290 nan 0.000 0.567 229 E N -1.007 119.259 120.200 0.110 0.000 2.216 229 E HA 0.127 4.481 4.350 0.006 0.000 0.192 229 E C -0.145 176.321 176.600 -0.223 0.000 0.973 229 E CA -0.263 56.108 56.400 -0.048 0.000 0.851 229 E CB 0.114 29.808 29.700 -0.011 0.000 0.804 229 E HN 0.311 nan 8.360 nan 0.000 0.477 230 F N 0.954 120.946 119.950 0.069 0.000 2.310 230 F HA 0.300 4.830 4.527 0.006 0.000 0.365 230 F C 1.230 177.049 175.800 0.032 0.000 1.080 230 F CA 0.093 58.123 58.000 0.051 0.000 1.187 230 F CB 0.912 39.949 39.000 0.061 0.000 1.465 230 F HN 0.024 nan 8.300 nan 0.000 0.496 231 E N 0.737 121.005 120.200 0.113 0.000 2.267 231 E HA -0.164 4.189 4.350 0.006 0.000 0.197 231 E C 1.481 178.129 176.600 0.080 0.000 0.998 231 E CA 1.548 57.993 56.400 0.075 0.000 0.830 231 E CB -1.066 nan 29.700 nan 0.000 0.751 231 E HN 0.741 nan 8.360 nan 0.000 0.491 232 D N -0.534 119.930 120.400 0.107 0.000 2.349 232 D HA 0.374 5.017 4.640 0.006 0.000 0.224 232 D C 0.677 177.010 176.300 0.055 0.000 1.029 232 D CA 0.668 54.712 54.000 0.073 0.000 0.879 232 D CB 0.123 40.965 40.800 0.070 0.000 0.906 232 D HN 0.346 nan 8.370 nan 0.000 0.528 233 V N 0.397 120.361 119.914 0.083 0.000 2.547 233 V HA 0.539 4.663 4.120 0.006 0.000 0.299 233 V C -0.289 175.813 176.094 0.013 0.000 1.040 233 V CA -0.672 61.648 62.300 0.035 0.000 0.913 233 V CB 1.706 33.560 31.823 0.051 0.000 0.992 233 V HN 0.440 nan 8.190 nan 0.000 0.449 234 Q N 1.912 121.699 119.800 -0.021 0.000 2.423 234 Q HA 0.680 5.023 4.340 0.006 0.000 0.278 234 Q C -1.682 174.281 176.000 -0.061 0.000 1.097 234 Q CA -0.733 55.048 55.803 -0.037 0.000 0.809 234 Q CB 3.052 31.804 28.738 0.024 0.000 1.391 234 Q HN 0.512 nan 8.270 nan 0.000 0.428 235 V N 2.199 122.052 119.914 -0.102 0.000 2.378 235 V HA 0.334 4.458 4.120 0.006 0.000 0.288 235 V C -0.453 175.635 176.094 -0.009 0.000 1.016 235 V CA -0.640 61.602 62.300 -0.096 0.000 0.840 235 V CB 1.622 33.344 31.823 -0.169 0.000 0.994 235 V HN 0.519 nan 8.190 nan 0.000 0.431 236 V N 5.601 125.561 119.914 0.077 0.000 2.509 236 V HA 0.461 4.585 4.120 0.006 0.000 0.284 236 V C -0.826 175.362 176.094 0.157 0.000 1.047 236 V CA -0.461 61.948 62.300 0.181 0.000 0.952 236 V CB 1.403 33.382 31.823 0.260 0.000 0.988 236 V HN 0.776 nan 8.190 nan 0.000 0.469 237 Y N 6.752 127.025 120.300 -0.045 0.000 2.274 237 Y HA 0.481 5.035 4.550 0.006 0.000 0.323 237 Y C -2.761 173.092 175.900 -0.078 0.000 1.171 237 Y CA -2.509 55.538 58.100 -0.088 0.000 1.163 237 Y CB 1.903 40.275 38.460 -0.147 0.000 1.183 237 Y HN 0.497 nan 8.280 nan 0.000 0.424 244 V N 0.126 120.106 119.914 0.111 0.000 2.922 244 V HA 0.144 4.268 4.120 0.006 0.000 0.242 244 V C 2.328 178.543 176.094 0.202 0.000 1.094 244 V CA 1.350 63.759 62.300 0.181 0.000 1.106 244 V CB -0.285 31.642 31.823 0.175 0.000 0.799 244 V HN 0.120 nan 8.190 nan 0.000 0.474 245 V N 0.580 120.567 119.914 0.121 0.000 2.970 245 V HA -0.089 4.034 4.120 0.006 0.000 0.260 245 V C 2.549 178.691 176.094 0.081 0.000 1.100 245 V CA 2.767 65.118 62.300 0.085 0.000 1.122 245 V CB -0.959 nan 31.823 nan 0.000 0.721 245 V HN 0.456 nan 8.190 nan 0.000 0.483 246 R N -0.294 120.259 120.500 0.088 0.000 2.064 246 R HA 0.208 4.551 4.340 0.006 0.000 0.221 246 R C 2.291 178.646 176.300 0.092 0.000 1.136 246 R CA 2.050 58.194 56.100 0.074 0.000 0.980 246 R CB -1.298 nan 30.300 nan 0.000 0.876 246 R HN 0.800 nan 8.270 nan 0.000 0.437 247 E N 0.747 121.027 120.200 0.134 0.000 2.150 247 E HA 0.189 4.543 4.350 0.006 0.000 0.193 247 E C 2.433 179.159 176.600 0.211 0.000 0.985 247 E CA 1.554 58.054 56.400 0.167 0.000 0.814 247 E CB -0.774 29.043 29.700 0.195 0.000 0.752 247 E HN 0.857 nan 8.360 nan 0.000 0.466 248 A N 1.000 123.962 122.820 0.237 0.000 1.877 248 A HA 0.232 4.556 4.320 0.006 0.000 0.216 248 A C 2.851 180.396 177.584 -0.066 0.000 1.186 248 A CA 2.450 54.452 52.037 -0.058 0.000 0.620 248 A CB -0.799 18.241 19.000 0.067 0.000 0.822 248 A HN 1.074 nan 8.150 nan 0.000 0.443 249 A N -1.217 121.620 122.820 0.028 0.000 2.070 249 A HA -0.010 4.314 4.320 0.006 0.000 0.220 249 A C 2.078 179.667 177.584 0.007 0.000 1.159 249 A CA 2.380 54.435 52.037 0.030 0.000 0.656 249 A CB -1.403 17.619 19.000 0.037 0.000 0.800 249 A HN 0.999 nan 8.150 nan 0.000 0.453 250 H N -0.332 118.737 119.070 -0.003 0.000 2.284 250 H HA -0.009 4.551 4.556 0.006 0.000 0.304 250 H C 2.051 177.339 175.328 -0.068 0.000 1.069 250 H CA 1.543 57.582 56.048 -0.014 0.000 1.327 250 H CB -0.421 29.347 29.762 0.010 0.000 1.387 250 H HN 0.374 nan 8.280 nan 0.000 0.498 251 K N 0.334 120.648 120.400 -0.143 0.000 2.097 251 K HA -0.033 4.291 4.320 0.006 0.000 0.206 251 K C 0.203 176.551 176.600 -0.420 0.000 1.049 251 K CA 0.812 56.923 56.287 -0.293 0.000 0.933 251 K CB -0.172 32.103 32.500 -0.375 0.000 0.717 251 K HN 0.728 nan 8.250 nan 0.000 0.442 256 S N -0.136 115.577 115.700 0.022 0.000 2.523 256 S HA 0.466 4.940 4.470 0.006 0.000 0.275 256 S C 1.162 175.751 174.600 -0.018 0.000 1.281 256 S CA 1.148 59.353 58.200 0.008 0.000 1.050 256 S CB 0.917 64.133 63.200 0.025 0.000 0.937 256 S HN 0.638 nan 8.310 nan 0.000 0.492 257 D N 2.758 123.145 120.400 -0.022 0.000 2.333 257 D HA 0.156 4.800 4.640 0.006 0.000 0.208 257 D C 1.593 177.839 176.300 -0.090 0.000 0.984 257 D CA 0.793 54.781 54.000 -0.019 0.000 0.873 257 D CB -0.332 40.474 40.800 0.010 0.000 0.935 257 D HN 0.718 nan 8.370 nan 0.000 0.521 258 R N -0.661 119.747 120.500 -0.154 0.000 2.577 258 R HA 0.737 5.081 4.340 0.006 0.000 0.344 258 R C 0.639 176.687 176.300 -0.420 0.000 1.037 258 R CA 0.683 56.622 56.100 -0.269 0.000 1.102 258 R CB -0.563 29.681 30.300 -0.093 0.000 1.313 258 R HN 1.054 nan 8.270 nan 0.000 0.561 259 V N 1.914 121.586 119.914 -0.402 0.000 2.315 259 V HA 0.386 4.510 4.120 0.006 0.000 0.265 259 V C -0.475 175.451 176.094 -0.279 0.000 1.019 259 V CA -1.139 60.964 62.300 -0.327 0.000 0.824 259 V CB 0.101 31.802 31.823 -0.204 0.000 1.072 259 V HN 0.537 nan 8.190 nan 0.000 0.448 260 H N 4.722 123.792 119.070 -0.000 0.000 3.086 260 H HA 0.261 4.820 4.556 0.005 0.000 0.265 260 H C -0.270 175.078 175.328 0.033 0.000 1.092 260 H CA -0.095 55.969 56.048 0.027 0.000 1.487 260 H CB 0.856 30.652 29.762 0.058 0.000 1.514 260 H HN 0.487 nan 8.280 nan 0.000 0.497 261 L N 4.222 125.511 121.223 0.110 0.000 2.375 261 L HA 0.293 4.637 4.340 0.006 0.000 0.276 261 L C 1.479 178.369 176.870 0.033 0.000 1.162 261 L CA -0.437 54.447 54.840 0.072 0.000 0.991 261 L CB -1.732 40.362 42.059 0.058 0.000 1.315 261 L HN 0.579 nan 8.230 nan 0.000 0.431 262 I N -0.410 120.172 120.570 0.019 0.000 3.468 262 I HA 0.785 4.958 4.170 0.006 0.000 0.299 262 I C 0.697 176.776 176.117 -0.064 0.000 1.141 262 I CA -1.035 60.270 61.300 0.008 0.000 0.950 262 I CB 0.601 38.635 38.000 0.056 0.000 1.522 262 I HN 0.674 nan 8.210 nan 0.000 0.699 263 E N 1.100 121.278 120.200 -0.036 0.000 2.301 263 E HA 0.505 4.858 4.350 0.006 0.000 0.275 263 E C -2.476 174.067 176.600 -0.094 0.000 1.030 263 E CA -1.827 54.540 56.400 -0.056 0.000 0.852 263 E CB 0.621 30.314 29.700 -0.012 0.000 1.060 263 E HN 0.570 nan 8.360 nan 0.000 0.401 264 P HA -0.049 nan 4.420 nan 0.000 0.257 264 P C -0.779 176.466 177.300 -0.091 0.000 1.162 264 P CA 0.466 63.504 63.100 -0.103 0.000 0.762 264 P CB -0.103 31.556 31.700 -0.069 0.000 0.753 265 L N 1.617 122.755 121.223 -0.141 0.000 2.417 265 L HA 0.644 4.988 4.340 0.006 0.000 0.268 265 L C 0.897 177.758 176.870 -0.015 0.000 1.158 265 L CA -0.529 54.222 54.840 -0.148 0.000 0.819 265 L CB -0.881 40.929 42.059 -0.414 0.000 1.112 265 L HN 0.530 nan 8.230 nan 0.000 0.458 266 E N 1.171 121.386 120.200 0.024 0.000 2.283 266 E HA 0.556 4.909 4.350 0.006 0.000 0.271 266 E C 1.145 177.804 176.600 0.098 0.000 1.031 266 E CA 0.112 56.544 56.400 0.054 0.000 0.868 266 E CB 0.920 30.659 29.700 0.066 0.000 1.094 266 E HN 1.569 nan 8.360 nan 0.000 0.401 267 V N 0.957 120.917 119.914 0.078 0.000 2.240 267 V HA -0.434 3.689 4.120 0.006 0.000 0.257 267 V C 3.108 179.382 176.094 0.301 0.000 1.067 267 V CA 3.936 66.304 62.300 0.113 0.000 1.067 267 V CB -1.997 29.907 31.823 0.134 0.000 0.683 267 V HN 1.104 nan 8.190 nan 0.000 0.461 268 I N 0.419 121.164 120.570 0.291 0.000 2.185 268 I HA -0.319 3.854 4.170 0.006 0.000 0.246 268 I C 2.304 178.527 176.117 0.178 0.000 1.088 268 I CA 2.954 64.412 61.300 0.263 0.000 1.347 268 I CB -1.313 36.791 38.000 0.172 0.000 1.041 268 I HN 0.527 nan 8.210 nan 0.000 0.415 269 D N -0.515 119.978 120.400 0.154 0.000 2.078 269 D HA -0.187 4.457 4.640 0.006 0.000 0.193 269 D C 2.090 178.489 176.300 0.165 0.000 0.990 269 D CA 1.714 55.782 54.000 0.114 0.000 0.827 269 D CB -0.576 40.313 40.800 0.149 0.000 0.975 269 D HN 0.652 nan 8.370 nan 0.000 0.451 270 F N 1.997 121.924 119.950 -0.038 0.000 2.087 270 F HA -0.303 4.227 4.527 0.005 0.000 0.299 270 F C 2.599 178.384 175.800 -0.024 0.000 1.100 270 F CA 1.757 59.698 58.000 -0.097 0.000 1.226 270 F CB -0.160 38.713 39.000 -0.213 0.000 0.983 270 F HN 0.088 nan 8.300 nan 0.000 0.479 271 H N -0.096 119.130 119.070 0.260 0.000 2.387 271 H HA -0.147 4.413 4.556 0.006 0.000 0.299 271 H C 2.005 177.322 175.328 -0.018 0.000 1.099 271 H CA 1.620 57.756 56.048 0.147 0.000 1.315 271 H CB -0.534 29.285 29.762 0.096 0.000 1.380 271 H HN 0.399 nan 8.280 nan 0.000 0.513 272 N N 0.406 119.086 118.700 -0.034 0.000 2.171 272 N HA -0.106 4.638 4.740 0.006 0.000 0.184 272 N C 1.917 177.263 175.510 -0.273 0.000 1.021 272 N CA 0.648 53.510 53.050 -0.313 0.000 0.854 272 N CB -0.467 37.432 38.487 -0.980 0.000 0.994 272 N HN 0.183 nan 8.380 nan 0.000 0.426 273 F N 1.837 121.587 119.950 -0.333 0.000 2.102 273 F HA -0.079 4.453 4.527 0.007 0.000 0.298 273 F C 2.536 178.183 175.800 -0.255 0.000 1.105 273 F CA 1.057 58.888 58.000 -0.282 0.000 1.239 273 F CB -0.746 38.029 39.000 -0.375 0.000 0.991 273 F HN 0.008 nan 8.300 nan 0.000 0.474 274 A N -0.227 122.530 122.820 -0.104 0.000 2.024 274 A HA -0.055 4.269 4.320 0.006 0.000 0.220 274 A C 2.335 179.918 177.584 -0.001 0.000 1.164 274 A CA 1.653 53.650 52.037 -0.068 0.000 0.643 274 A CB -1.156 17.855 19.000 0.019 0.000 0.806 274 A HN 0.332 nan 8.150 nan 0.000 0.451 275 A N 0.075 122.889 122.820 -0.011 0.000 1.840 275 A HA -0.046 4.277 4.320 0.006 0.000 0.214 275 A C 1.903 179.477 177.584 -0.016 0.000 1.198 275 A CA 1.483 53.517 52.037 -0.005 0.000 0.608 275 A CB -0.315 18.671 19.000 -0.023 0.000 0.839 275 A HN 0.452 nan 8.150 nan 0.000 0.443 276 K N 0.784 121.151 120.400 -0.055 0.000 2.522 276 K HA 0.256 4.580 4.320 0.006 0.000 0.194 276 K C 0.593 177.181 176.600 -0.020 0.000 1.026 276 K CA 0.353 56.615 56.287 -0.041 0.000 1.119 276 K CB -0.145 32.307 32.500 -0.079 0.000 0.856 276 K HN 0.504 nan 8.250 nan 0.000 0.513 277 S N 0.296 115.991 115.700 -0.010 0.000 2.585 277 S HA 0.098 4.572 4.470 0.006 0.000 0.277 277 S C 0.749 175.387 174.600 0.064 0.000 1.241 277 S CA -0.646 57.555 58.200 0.002 0.000 1.041 277 S CB 0.459 nan 63.200 nan 0.000 0.987 277 S HN 0.287 nan 8.310 nan 0.000 0.512 278 H N 1.274 120.307 119.070 -0.062 0.000 2.326 278 H HA 0.102 4.661 4.556 0.006 0.000 0.301 278 H C -0.013 175.397 175.328 0.136 0.000 1.081 278 H CA 2.138 58.194 56.048 0.015 0.000 1.334 278 H CB 0.131 29.888 29.762 -0.008 0.000 1.385 278 H HN 0.752 nan 8.280 nan 0.000 0.504 279 F N -1.074 118.857 119.950 -0.031 0.000 2.713 279 F HA 0.522 5.053 4.527 0.006 0.000 0.311 279 F C -2.054 173.738 175.800 -0.013 0.000 1.141 279 F CA -1.406 56.547 58.000 -0.078 0.000 0.939 279 F CB 0.815 39.721 39.000 -0.156 0.000 1.325 279 F HN -0.269 nan 8.300 nan 0.000 0.453 280 I N 2.325 123.024 120.570 0.215 0.000 2.646 280 I HA 0.567 4.741 4.170 0.006 0.000 0.299 280 I C -1.283 174.955 176.117 0.202 0.000 1.036 280 I CA -0.762 60.603 61.300 0.110 0.000 1.074 280 I CB 1.913 39.969 38.000 0.093 0.000 1.258 280 I HN 0.524 nan 8.210 nan 0.000 0.430 281 L N 4.107 125.416 121.223 0.144 0.000 2.322 281 L HA 0.769 5.113 4.340 0.006 0.000 0.281 281 L C 0.015 176.964 176.870 0.133 0.000 1.014 281 L CA 0.094 55.026 54.840 0.152 0.000 0.815 281 L CB 1.748 43.892 42.059 0.142 0.000 1.247 281 L HN 0.668 nan 8.230 nan 0.000 0.421 282 T N 1.362 115.987 114.554 0.118 0.000 2.816 282 T HA 0.605 4.958 4.350 0.006 0.000 0.299 282 T C -1.734 173.014 174.700 0.079 0.000 1.230 282 T CA -0.624 61.544 62.100 0.114 0.000 1.007 282 T CB 1.338 70.276 68.868 0.116 0.000 1.289 282 T HN 0.716 nan 8.240 nan 0.000 0.508 287 V N 2.375 122.217 119.914 -0.120 0.000 2.527 287 V HA -0.254 3.870 4.120 0.006 0.000 0.255 287 V C 2.558 178.657 176.094 0.008 0.000 1.081 287 V CA 2.579 64.852 62.300 -0.044 0.000 1.092 287 V CB -0.836 31.034 31.823 0.078 0.000 0.673 287 V HN 0.574 nan 8.190 nan 0.000 0.470 288 Q N -0.080 119.707 119.800 -0.022 0.000 2.561 288 Q HA -0.068 4.276 4.340 0.006 0.000 0.217 288 Q C 1.990 177.940 176.000 -0.082 0.000 0.980 288 Q CA 1.280 57.070 55.803 -0.022 0.000 0.927 288 Q CB -0.219 28.503 28.738 -0.026 0.000 0.980 288 Q HN 0.908 nan 8.270 nan 0.000 0.525 289 E N 0.777 120.901 120.200 -0.126 0.000 2.414 289 E HA 0.014 4.368 4.350 0.006 0.000 0.208 289 E C 1.358 177.956 176.600 -0.003 0.000 0.820 289 E CA 0.331 56.626 56.400 -0.176 0.000 1.143 289 E CB 0.083 29.534 29.700 -0.415 0.000 1.150 289 E HN 0.370 nan 8.360 nan 0.000 0.540 290 E N 0.716 120.929 120.200 0.023 0.000 2.005 290 E HA 0.116 4.469 4.350 0.006 0.000 0.191 290 E C 2.505 179.182 176.600 0.128 0.000 0.987 290 E CA 1.212 57.675 56.400 0.106 0.000 0.814 290 E CB -0.178 29.605 29.700 0.138 0.000 0.772 290 E HN 0.467 nan 8.360 nan 0.000 0.453 291 A N 1.054 123.952 122.820 0.129 0.000 1.903 291 A HA -0.221 4.102 4.320 0.006 0.000 0.219 291 A C 0.804 178.449 177.584 0.103 0.000 1.191 291 A CA 2.458 54.571 52.037 0.126 0.000 0.638 291 A CB -2.028 17.050 19.000 0.130 0.000 0.823 291 A HN 0.374 nan 8.150 nan 0.000 0.451 292 P HA -0.213 nan 4.420 nan 0.000 0.218 292 P C 1.839 179.193 177.300 0.090 0.000 1.154 292 P CA 2.575 65.733 63.100 0.096 0.000 0.872 292 P CB -0.515 31.259 31.700 0.124 0.000 0.790 293 S N -1.724 114.034 115.700 0.096 0.000 2.603 293 S HA 0.132 4.605 4.470 0.006 0.000 0.220 293 S C 1.513 176.156 174.600 0.072 0.000 0.967 293 S CA 0.718 58.967 58.200 0.083 0.000 0.920 293 S CB -0.444 62.809 63.200 0.088 0.000 0.773 293 S HN 0.354 nan 8.310 nan 0.000 0.529 294 L N 1.251 122.520 121.223 0.077 0.000 2.628 294 L HA 0.359 4.703 4.340 0.006 0.000 0.229 294 L C 1.569 178.473 176.870 0.056 0.000 1.137 294 L CA 0.183 55.063 54.840 0.068 0.000 0.909 294 L CB -0.531 41.577 42.059 0.080 0.000 1.137 294 L HN 0.492 nan 8.230 nan 0.000 0.470 295 G N 0.519 109.352 108.800 0.054 0.000 2.198 295 G HA2 -0.246 3.718 3.960 0.006 0.000 0.260 295 G HA3 -0.246 3.718 3.960 0.006 0.000 0.260 295 G C 0.003 174.926 174.900 0.038 0.000 1.025 295 G CA 0.023 45.148 45.100 0.042 0.000 0.769 295 G HN 0.186 nan 8.290 nan 0.000 0.507 296 K N 0.626 121.057 120.400 0.051 0.000 2.293 296 K HA 0.466 4.790 4.320 0.006 0.000 0.267 296 K C -2.426 174.211 176.600 0.061 0.000 1.010 296 K CA -2.342 53.978 56.287 0.055 0.000 0.875 296 K CB 1.715 34.257 32.500 0.069 0.000 1.106 296 K HN 0.050 nan 8.250 nan 0.000 0.450 297 P HA 0.047 nan 4.420 nan 0.000 0.266 297 P C -0.637 176.711 177.300 0.080 0.000 1.195 297 P CA -0.229 62.882 63.100 0.019 0.000 0.768 297 P CB 0.563 32.217 31.700 -0.077 0.000 0.838 298 V N 4.335 124.284 119.914 0.057 0.000 2.482 298 V HA 0.212 4.335 4.120 0.006 0.000 0.295 298 V C -0.420 175.707 176.094 0.055 0.000 1.026 298 V CA -0.596 61.758 62.300 0.090 0.000 0.856 298 V CB 1.691 33.567 31.823 0.088 0.000 1.001 298 V HN 0.281 nan 8.190 nan 0.000 0.424 299 L N 5.830 127.095 121.223 0.071 0.000 2.255 299 L HA 0.474 4.818 4.340 0.006 0.000 0.289 299 L C 0.083 176.987 176.870 0.057 0.000 1.046 299 L CA 0.138 55.001 54.840 0.038 0.000 0.816 299 L CB 1.535 43.609 42.059 0.025 0.000 1.197 299 L HN 0.437 nan 8.230 nan 0.000 0.427 300 V N 5.241 125.179 119.914 0.040 0.000 2.498 300 V HA 0.225 4.349 4.120 0.006 0.000 0.279 300 V C 0.523 176.636 176.094 0.032 0.000 1.048 300 V CA -0.550 61.774 62.300 0.040 0.000 0.967 300 V CB 1.213 33.056 31.823 0.033 0.000 0.988 300 V HN 0.457 nan 8.190 nan 0.000 0.473 301 L N 5.649 126.892 121.223 0.033 0.000 2.449 301 L HA 0.714 5.057 4.340 0.006 0.000 0.255 301 L C 0.430 177.309 176.870 0.015 0.000 1.167 301 L CA 0.038 54.891 54.840 0.022 0.000 1.090 301 L CB -0.558 41.514 42.059 0.021 0.000 1.385 301 L HN 0.855 nan 8.230 nan 0.000 0.411 302 R N -1.076 119.432 120.500 0.014 0.000 2.664 302 R HA 0.569 4.912 4.340 0.006 0.000 0.266 302 R C -0.046 176.261 176.300 0.010 0.000 1.046 302 R CA 0.086 56.193 56.100 0.011 0.000 0.885 302 R CB 0.331 30.639 30.300 0.014 0.000 1.254 302 R HN 0.308 nan 8.270 nan 0.000 0.465 303 D N -0.280 120.125 120.400 0.008 0.000 2.240 303 D HA 0.187 4.831 4.640 0.006 0.000 0.206 303 D C 0.625 176.930 176.300 0.009 0.000 0.963 303 D CA 1.731 55.735 54.000 0.008 0.000 0.863 303 D CB 0.484 41.288 40.800 0.006 0.000 0.973 303 D HN 0.677 nan 8.370 nan 0.000 0.501 304 T N -0.413 114.147 114.554 0.010 0.000 2.786 304 T HA 0.484 4.838 4.350 0.006 0.000 0.283 304 T C -0.412 174.297 174.700 0.015 0.000 0.992 304 T CA -0.230 61.877 62.100 0.012 0.000 0.954 304 T CB 1.613 70.487 68.868 0.011 0.000 0.934 304 T HN 0.121 nan 8.240 nan 0.000 0.440 305 T N 3.988 118.553 114.554 0.018 0.000 3.331 305 T HA 0.373 4.726 4.350 0.006 0.000 0.381 305 T C 0.191 174.907 174.700 0.027 0.000 1.656 305 T CA -0.748 61.366 62.100 0.022 0.000 1.453 305 T CB -0.595 68.289 68.868 0.026 0.000 1.066 305 T HN 0.767 nan 8.240 nan 0.000 0.655 311 V N 0.233 120.188 119.914 0.069 0.000 3.330 311 V HA 0.289 4.413 4.120 0.006 0.000 0.273 311 V C 1.487 177.595 176.094 0.023 0.000 1.179 311 V CA 2.589 64.914 62.300 0.041 0.000 1.174 311 V CB 0.010 31.859 31.823 0.042 0.000 0.794 311 V HN 0.420 nan 8.190 nan 0.000 0.527 312 E N -1.374 118.837 120.200 0.018 0.000 2.633 312 E HA 0.329 4.683 4.350 0.006 0.000 0.222 312 E C 1.709 178.307 176.600 -0.004 0.000 0.899 312 E CA 0.946 57.348 56.400 0.003 0.000 1.292 312 E CB 0.865 30.564 29.700 -0.002 0.000 1.257 312 E HN 0.581 nan 8.360 nan 0.000 0.626 313 A N 0.275 123.096 122.820 0.001 0.000 2.095 313 A HA 0.372 4.695 4.320 0.006 0.000 0.212 313 A C 1.610 179.195 177.584 0.002 0.000 1.162 313 A CA 1.137 53.171 52.037 -0.005 0.000 0.753 313 A CB 0.055 19.050 19.000 -0.009 0.000 0.840 313 A HN 0.392 nan 8.150 nan 0.000 0.468 314 G N -3.127 105.677 108.800 0.008 0.000 2.144 314 G HA2 -0.011 3.952 3.960 0.006 0.000 0.218 314 G HA3 -0.011 3.952 3.960 0.006 0.000 0.218 314 G C 0.819 175.724 174.900 0.009 0.000 0.988 314 G CA 1.008 46.109 45.100 0.002 0.000 0.659 314 G HN 1.215 nan 8.290 nan 0.000 0.522 315 T N -1.778 112.794 114.554 0.029 0.000 3.060 315 T HA 0.788 5.141 4.350 0.006 0.000 0.249 315 T C 1.046 175.775 174.700 0.049 0.000 1.079 315 T CA 1.705 63.832 62.100 0.045 0.000 1.013 315 T CB -0.001 68.914 68.868 0.078 0.000 0.975 315 T HN 2.016 nan 8.240 nan 0.000 0.518 316 L N 0.942 122.190 121.223 0.041 0.000 2.611 316 L HA 0.748 5.092 4.340 0.006 0.000 0.263 316 L C -0.264 176.617 176.870 0.019 0.000 0.969 316 L CA -1.327 53.536 54.840 0.038 0.000 0.894 316 L CB 0.558 nan 42.059 nan 0.000 1.229 316 L HN 0.038 nan 8.230 nan 0.000 0.416 317 K N 2.191 122.590 120.400 -0.001 0.000 2.118 317 K HA 0.876 5.200 4.320 0.006 0.000 0.264 317 K C -0.211 176.388 176.600 -0.002 0.000 1.000 317 K CA -0.413 55.866 56.287 -0.013 0.000 0.929 317 K CB 1.858 34.332 32.500 -0.043 0.000 1.021 317 K HN 0.691 nan 8.250 nan 0.000 0.463 318 L N 2.316 123.537 121.223 -0.003 0.000 2.255 318 L HA 0.479 4.823 4.340 0.006 0.000 0.289 318 L C 0.390 177.261 176.870 0.001 0.000 1.046 318 L CA -0.337 54.505 54.840 0.004 0.000 0.816 318 L CB 1.117 43.179 42.059 0.007 0.000 1.197 318 L HN 0.859 nan 8.230 nan 0.000 0.427 319 A N 3.062 125.886 122.820 0.008 0.000 2.274 319 A HA 0.870 5.193 4.320 0.006 0.000 0.297 319 A C 0.433 178.024 177.584 0.012 0.000 1.191 319 A CA 0.289 52.333 52.037 0.010 0.000 0.889 319 A CB 0.959 19.971 19.000 0.020 0.000 1.294 319 A HN 0.727 nan 8.150 nan 0.000 0.506 320 G N -2.159 106.650 108.800 0.014 0.000 3.387 320 G HA2 0.452 4.415 3.960 0.006 0.000 0.194 320 G HA3 0.452 4.415 3.960 0.006 0.000 0.194 320 G C 0.258 175.161 174.900 0.005 0.000 1.417 320 G CA 0.858 45.964 45.100 0.009 0.000 0.777 320 G HN 0.825 nan 8.290 nan 0.000 0.721 321 T N -0.098 114.457 114.554 0.001 0.000 3.046 321 T HA 0.255 4.609 4.350 0.006 0.000 0.270 321 T C -0.392 174.304 174.700 -0.007 0.000 0.920 321 T CA -0.227 61.867 62.100 -0.011 0.000 0.874 321 T CB 0.607 69.465 68.868 -0.016 0.000 1.214 321 T HN 0.234 nan 8.240 nan 0.000 0.536 322 D N 1.901 122.305 120.400 0.007 0.000 2.341 322 D HA 0.274 4.917 4.640 0.006 0.000 0.245 322 D C 1.196 177.514 176.300 0.030 0.000 1.106 322 D CA -0.069 53.940 54.000 0.014 0.000 0.905 322 D CB 1.055 41.867 40.800 0.019 0.000 1.202 322 D HN 0.104 nan 8.370 nan 0.000 0.426 323 E N 0.997 121.213 120.200 0.027 0.000 2.017 323 E HA -0.228 4.125 4.350 0.006 0.000 0.193 323 E C 1.324 177.983 176.600 0.098 0.000 0.997 323 E CA 0.895 57.321 56.400 0.043 0.000 0.804 323 E CB 0.132 29.833 29.700 0.002 0.000 0.757 323 E HN 0.413 nan 8.360 nan 0.000 0.448 324 E N 1.298 121.547 120.200 0.083 0.000 2.048 324 E HA -0.262 4.091 4.350 0.006 0.000 0.202 324 E C 1.737 178.425 176.600 0.147 0.000 1.021 324 E CA 1.880 58.360 56.400 0.134 0.000 0.825 324 E CB -0.471 29.279 29.700 0.084 0.000 0.756 324 E HN 0.079 nan 8.360 nan 0.000 0.454 325 N N -0.329 118.422 118.700 0.086 0.000 2.018 325 N HA -0.153 4.591 4.740 0.006 0.000 0.196 325 N C 1.897 177.446 175.510 0.064 0.000 1.043 325 N CA 2.089 55.175 53.050 0.059 0.000 0.856 325 N CB -0.362 38.147 38.487 0.036 0.000 1.042 325 N HN 0.256 nan 8.380 nan 0.000 0.423 326 I N -0.688 119.930 120.570 0.080 0.000 2.151 326 I HA -0.332 3.842 4.170 0.006 0.000 0.243 326 I C 2.000 178.192 176.117 0.124 0.000 1.080 326 I CA 1.377 62.729 61.300 0.087 0.000 1.339 326 I CB -0.497 37.557 38.000 0.091 0.000 1.039 326 I HN 0.271 nan 8.210 nan 0.000 0.409 327 Y N 1.854 122.178 120.300 0.039 0.000 2.070 327 Y HA -0.319 4.235 4.550 0.006 0.000 0.280 327 Y C 2.756 178.681 175.900 0.043 0.000 1.148 327 Y CA 1.685 59.818 58.100 0.055 0.000 1.125 327 Y CB -0.435 38.063 38.460 0.063 0.000 0.975 327 Y HN 0.155 nan 8.280 nan 0.000 0.492 328 Q N -0.248 119.539 119.800 -0.021 0.000 2.061 328 Q HA -0.187 4.157 4.340 0.006 0.000 0.204 328 Q C 2.309 178.224 176.000 -0.142 0.000 0.984 328 Q CA 1.456 57.187 55.803 -0.120 0.000 0.846 328 Q CB -0.748 27.988 28.738 -0.004 0.000 0.902 328 Q HN 0.435 nan 8.270 nan 0.000 0.421 329 L N 0.087 121.257 121.223 -0.088 0.000 2.027 329 L HA -0.088 4.256 4.340 0.006 0.000 0.206 329 L C 2.359 179.120 176.870 -0.183 0.000 1.074 329 L CA 1.780 56.553 54.840 -0.113 0.000 0.745 329 L CB -1.699 40.319 42.059 -0.068 0.000 0.898 329 L HN 0.138 nan 8.230 nan 0.000 0.433 330 A N -0.517 122.220 122.820 -0.137 0.000 1.933 330 A HA -0.246 4.078 4.320 0.006 0.000 0.218 330 A C 2.453 179.898 177.584 -0.231 0.000 1.175 330 A CA 1.793 53.749 52.037 -0.135 0.000 0.628 330 A CB -0.416 18.623 19.000 0.064 0.000 0.814 330 A HN 0.332 nan 8.150 nan 0.000 0.444 331 K N -1.116 119.112 120.400 -0.286 0.000 2.026 331 K HA -0.197 4.127 4.320 0.006 0.000 0.208 331 K C 2.716 179.164 176.600 -0.253 0.000 1.048 331 K CA 1.764 57.842 56.287 -0.349 0.000 0.929 331 K CB -0.341 31.884 32.500 -0.459 0.000 0.713 331 K HN 0.549 nan 8.250 nan 0.000 0.439 332 Q N 0.966 120.638 119.800 -0.214 0.000 2.112 332 Q HA -0.162 4.182 4.340 0.006 0.000 0.206 332 Q C 2.037 177.922 176.000 -0.192 0.000 0.987 332 Q CA 1.930 57.634 55.803 -0.165 0.000 0.858 332 Q CB -0.944 27.707 28.738 -0.145 0.000 0.905 332 Q HN 0.416 nan 8.270 nan 0.000 0.420 333 L N -0.459 120.578 121.223 -0.310 0.000 2.141 333 L HA -0.108 4.235 4.340 0.006 0.000 0.209 333 L C 2.676 179.441 176.870 -0.175 0.000 1.094 333 L CA 1.068 55.685 54.840 -0.371 0.000 0.763 333 L CB -0.370 41.164 42.059 -0.874 0.000 0.908 333 L HN 0.390 nan 8.230 nan 0.000 0.437 334 L N -1.278 119.858 121.223 -0.145 0.000 2.095 334 L HA -0.098 4.246 4.340 0.006 0.000 0.204 334 L C 2.457 179.330 176.870 0.004 0.000 1.080 334 L CA 1.046 55.861 54.840 -0.043 0.000 0.759 334 L CB -0.726 41.123 42.059 -0.349 0.000 0.914 334 L HN 0.205 nan 8.230 nan 0.000 0.439 335 T N -1.686 112.858 114.554 -0.017 0.000 2.739 335 T HA -0.101 4.253 4.350 0.006 0.000 0.246 335 T C 0.269 174.984 174.700 0.025 0.000 1.058 335 T CA 0.254 62.384 62.100 0.050 0.000 1.184 335 T CB -0.285 68.622 68.868 0.065 0.000 0.887 335 T HN 0.119 nan 8.240 nan 0.000 0.408 336 D N 2.690 123.086 120.400 -0.007 0.000 2.518 336 D HA 0.024 4.667 4.640 0.006 0.000 0.270 336 D C -1.672 174.624 176.300 -0.006 0.000 1.338 336 D CA -0.904 53.089 54.000 -0.013 0.000 0.983 336 D CB 0.889 41.663 40.800 -0.043 0.000 1.126 336 D HN 0.156 nan 8.370 nan 0.000 0.543 337 P HA -0.059 nan 4.420 nan 0.000 0.219 337 P C 1.010 178.312 177.300 0.003 0.000 1.150 337 P CA 1.186 64.297 63.100 0.020 0.000 0.814 337 P CB 0.064 31.782 31.700 0.029 0.000 0.787 338 D N 0.443 120.840 120.400 -0.005 0.000 2.084 338 D HA -0.216 4.428 4.640 0.006 0.000 0.196 338 D C 1.982 178.267 176.300 -0.024 0.000 0.985 338 D CA 1.481 55.474 54.000 -0.010 0.000 0.826 338 D CB -1.268 39.527 40.800 -0.008 0.000 0.978 338 D HN 0.311 nan 8.370 nan 0.000 0.456 339 E N -1.061 119.117 120.200 -0.037 0.000 2.153 339 E HA -0.140 4.213 4.350 0.006 0.000 0.194 339 E C 2.316 178.871 176.600 -0.076 0.000 0.988 339 E CA 1.569 57.936 56.400 -0.055 0.000 0.811 339 E CB -0.512 29.148 29.700 -0.067 0.000 0.746 339 E HN 0.765 nan 8.360 nan 0.000 0.466 340 Y N 1.048 121.300 120.300 -0.081 0.000 2.133 340 Y HA -0.152 4.402 4.550 0.006 0.000 0.287 340 Y C 2.152 178.010 175.900 -0.071 0.000 1.134 340 Y CA 1.980 60.016 58.100 -0.108 0.000 1.133 340 Y CB -0.989 37.417 38.460 -0.090 0.000 0.987 340 Y HN 0.073 nan 8.280 nan 0.000 0.502 341 K N 1.431 121.810 120.400 -0.034 0.000 2.209 341 K HA -0.042 4.282 4.320 0.006 0.000 0.204 341 K C 1.542 178.130 176.600 -0.019 0.000 1.048 341 K CA 0.992 57.270 56.287 -0.016 0.000 0.940 341 K CB -0.597 31.903 32.500 -0.001 0.000 0.729 341 K HN 0.606 nan 8.250 nan 0.000 0.451 345 Q N 0.659 120.462 119.800 0.005 0.000 2.378 345 Q HA 0.429 4.772 4.340 0.006 0.000 0.216 345 Q C 0.850 176.856 176.000 0.010 0.000 0.892 345 Q CA 0.681 56.489 55.803 0.009 0.000 0.931 345 Q CB 0.544 29.285 28.738 0.005 0.000 1.086 345 Q HN 0.749 nan 8.270 nan 0.000 0.528 346 A N 2.788 125.613 122.820 0.009 0.000 2.505 346 A HA 0.175 4.498 4.320 0.006 0.000 0.271 346 A C 0.608 178.205 177.584 0.022 0.000 1.112 346 A CA 0.098 52.142 52.037 0.012 0.000 0.781 346 A CB -0.226 18.780 19.000 0.011 0.000 1.059 346 A HN 0.227 nan 8.150 nan 0.000 0.508 347 S N 3.800 119.511 115.700 0.018 0.000 2.549 347 S HA 0.074 4.548 4.470 0.006 0.000 0.283 347 S C 0.284 174.902 174.600 0.031 0.000 1.320 347 S CA -0.687 57.528 58.200 0.024 0.000 1.058 347 S CB 0.394 63.603 63.200 0.015 0.000 0.882 347 S HN 0.747 nan 8.310 nan 0.000 0.498 348 N N 3.615 122.348 118.700 0.054 0.000 2.447 348 N HA 0.157 4.900 4.740 0.006 0.000 0.263 348 N C -1.604 173.930 175.510 0.040 0.000 1.226 348 N CA -1.713 51.390 53.050 0.088 0.000 0.906 348 N CB 0.975 39.541 38.487 0.132 0.000 1.060 348 N HN 0.462 nan 8.380 nan 0.000 0.468 349 P HA 0.008 nan 4.420 nan 0.000 0.225 349 P C 0.256 177.367 177.300 -0.315 0.000 1.156 349 P CA 1.093 64.060 63.100 -0.222 0.000 0.787 349 P CB 0.076 31.543 31.700 -0.388 0.000 0.802 350 Y N -0.538 119.778 120.300 0.027 0.000 2.510 350 Y HA 0.425 4.979 4.550 0.007 0.000 0.273 350 Y C 1.513 177.433 175.900 0.033 0.000 1.119 350 Y CA 0.255 58.372 58.100 0.030 0.000 1.286 350 Y CB 0.032 38.512 38.460 0.032 0.000 1.061 350 Y HN -0.130 nan 8.280 nan 0.000 0.542 351 G N -0.183 108.714 108.800 0.162 0.000 2.746 351 G HA2 0.384 4.348 3.960 0.006 0.000 0.297 351 G HA3 0.384 4.348 3.960 0.006 0.000 0.297 351 G C -1.365 173.580 174.900 0.076 0.000 1.426 351 G CA -0.557 44.611 45.100 0.114 0.000 0.989 351 G HN 0.084 nan 8.290 nan 0.000 0.520 352 D N -0.362 120.072 120.400 0.057 0.000 2.535 352 D HA 0.304 4.948 4.640 0.006 0.000 0.229 352 D C 1.508 177.834 176.300 0.042 0.000 1.238 352 D CA 0.508 54.535 54.000 0.044 0.000 0.824 352 D CB 0.083 40.902 40.800 0.033 0.000 1.045 352 D HN 1.466 nan 8.370 nan 0.000 0.500 353 G N 0.502 109.332 108.800 0.049 0.000 2.166 353 G HA2 -0.297 3.667 3.960 0.006 0.000 0.260 353 G HA3 -0.297 3.667 3.960 0.006 0.000 0.260 353 G C 0.499 175.422 174.900 0.038 0.000 0.986 353 G CA 0.320 45.447 45.100 0.045 0.000 0.683 353 G HN 0.346 nan 8.290 nan 0.000 0.527 354 E N -0.587 119.633 120.200 0.034 0.000 2.736 354 E HA 0.567 4.921 4.350 0.006 0.000 0.208 354 E C 1.700 178.312 176.600 0.019 0.000 0.996 354 E CA 0.521 56.938 56.400 0.029 0.000 1.104 354 E CB 0.206 29.922 29.700 0.027 0.000 1.111 354 E HN 0.554 nan 8.360 nan 0.000 0.455 355 A N 0.149 122.979 122.820 0.018 0.000 1.855 355 A HA -0.079 4.245 4.320 0.006 0.000 0.213 355 A C 2.248 179.805 177.584 -0.044 0.000 1.195 355 A CA 1.316 53.354 52.037 0.001 0.000 0.610 355 A CB -0.219 18.791 19.000 0.018 0.000 0.837 355 A HN 0.222 nan 8.150 nan 0.000 0.444 356 S N -0.255 115.422 115.700 -0.038 0.000 2.372 356 S HA -0.264 4.209 4.470 0.006 0.000 0.227 356 S C 2.118 176.669 174.600 -0.083 0.000 1.044 356 S CA 1.677 59.835 58.200 -0.070 0.000 1.050 356 S CB -0.461 62.726 63.200 -0.022 0.000 0.901 356 S HN 0.609 nan 8.310 nan 0.000 0.447 357 R N 1.125 121.612 120.500 -0.022 0.000 2.081 357 R HA -0.010 4.333 4.340 0.006 0.000 0.235 357 R C 2.435 178.708 176.300 -0.045 0.000 1.131 357 R CA 1.279 57.383 56.100 0.006 0.000 0.960 357 R CB -0.197 30.142 30.300 0.064 0.000 0.856 357 R HN 0.301 nan 8.270 nan 0.000 0.436 358 R N 0.041 120.512 120.500 -0.049 0.000 2.152 358 R HA -0.044 4.300 4.340 0.006 0.000 0.232 358 R C 2.255 178.474 176.300 -0.135 0.000 1.117 358 R CA 1.138 57.202 56.100 -0.060 0.000 0.981 358 R CB -0.114 30.175 30.300 -0.019 0.000 0.870 358 R HN 0.321 nan 8.270 nan 0.000 0.451 359 I N -0.474 119.959 120.570 -0.229 0.000 2.193 359 I HA -0.233 3.941 4.170 0.006 0.000 0.240 359 I C 2.089 177.997 176.117 -0.349 0.000 1.084 359 I CA 1.038 62.054 61.300 -0.473 0.000 1.365 359 I CB -0.147 37.448 38.000 -0.675 0.000 1.064 359 I HN -0.040 nan 8.210 nan 0.000 0.410 360 V N 0.573 120.313 119.914 -0.289 0.000 2.515 360 V HA -0.245 3.879 4.120 0.006 0.000 0.250 360 V C 2.273 178.186 176.094 -0.301 0.000 1.058 360 V CA 1.702 63.803 62.300 -0.331 0.000 1.064 360 V CB -0.601 30.920 31.823 -0.503 0.000 0.675 360 V HN 0.405 nan 8.190 nan 0.000 0.461 361 E N -0.605 119.464 120.200 -0.217 0.000 2.150 361 E HA -0.200 4.154 4.350 0.006 0.000 0.193 361 E C 2.313 178.893 176.600 -0.033 0.000 0.985 361 E CA 0.793 57.136 56.400 -0.095 0.000 0.814 361 E CB 0.007 29.692 29.700 -0.026 0.000 0.752 361 E HN 0.466 nan 8.360 nan 0.000 0.466 362 E N 0.580 120.726 120.200 -0.090 0.000 2.072 362 E HA -0.109 4.244 4.350 0.006 0.000 0.190 362 E C 2.178 178.824 176.600 0.076 0.000 0.982 362 E CA 0.478 56.811 56.400 -0.111 0.000 0.803 362 E CB -0.088 29.394 29.700 -0.364 0.000 0.755 362 E HN 0.278 nan 8.360 nan 0.000 0.453 363 L N 0.288 121.579 121.223 0.114 0.000 1.971 363 L HA -0.261 4.083 4.340 0.006 0.000 0.215 363 L C 2.478 179.589 176.870 0.403 0.000 1.072 363 L CA 0.924 55.952 54.840 0.313 0.000 0.758 363 L CB -0.573 41.626 42.059 0.232 0.000 0.889 363 L HN 0.197 nan 8.230 nan 0.000 0.433 364 L N -0.886 120.476 121.223 0.232 0.000 2.043 364 L HA -0.275 4.069 4.340 0.006 0.000 0.212 364 L C 2.345 179.413 176.870 0.329 0.000 1.075 364 L CA 1.854 56.859 54.840 0.275 0.000 0.752 364 L CB -1.238 40.901 42.059 0.133 0.000 0.891 364 L HN 0.179 nan 8.230 nan 0.000 0.432 365 F N -0.319 119.707 119.950 0.126 0.000 2.113 365 F HA -0.226 4.305 4.527 0.006 0.000 0.297 365 F C 2.812 178.663 175.800 0.085 0.000 1.103 365 F CA 1.860 59.912 58.000 0.087 0.000 1.248 365 F CB -0.502 38.517 39.000 0.032 0.000 0.999 365 F HN 0.261 nan 8.300 nan 0.000 0.475 366 H N -0.669 118.399 119.070 -0.003 0.000 2.265 366 H HA -0.276 4.284 4.556 0.006 0.000 0.293 366 H C 1.490 176.628 175.328 -0.316 0.000 1.089 366 H CA 2.638 58.555 56.048 -0.219 0.000 1.244 366 H CB -0.979 28.660 29.762 -0.204 0.000 1.355 366 H HN 0.399 nan 8.280 nan 0.000 0.485 367 Y N -0.018 120.284 120.300 0.004 0.000 2.488 367 Y HA 0.137 4.691 4.550 0.006 0.000 0.319 367 Y C 1.704 177.519 175.900 -0.143 0.000 1.212 367 Y CA 0.291 58.377 58.100 -0.023 0.000 1.273 367 Y CB -0.133 38.469 38.460 0.237 0.000 1.074 367 Y HN 0.532 nan 8.280 nan 0.000 0.503 368 G N -0.610 108.104 108.800 -0.143 0.000 2.249 368 G HA2 -0.382 3.581 3.960 0.006 0.000 0.273 368 G HA3 -0.382 3.581 3.960 0.006 0.000 0.273 368 G C 0.392 175.165 174.900 -0.211 0.000 1.036 368 G CA 0.583 45.546 45.100 -0.228 0.000 0.824 368 G HN 0.582 nan 8.290 nan 0.000 0.504 369 Y N -0.480 119.841 120.300 0.034 0.000 2.397 369 Y HA 0.275 4.829 4.550 0.006 0.000 0.292 369 Y C 2.101 178.044 175.900 0.072 0.000 1.115 369 Y CA 1.037 59.172 58.100 0.059 0.000 1.208 369 Y CB 0.423 38.932 38.460 0.081 0.000 1.046 369 Y HN 0.294 nan 8.280 nan 0.000 0.552 370 R N -0.887 119.748 120.500 0.226 0.000 2.795 370 R HA 0.190 4.534 4.340 0.006 0.000 0.275 370 R C 0.969 177.417 176.300 0.246 0.000 0.981 370 R CA -0.305 55.923 56.100 0.213 0.000 0.917 370 R CB 1.825 32.264 30.300 0.232 0.000 1.202 370 R HN -0.145 nan 8.270 nan 0.000 0.469 371 K N -0.086 120.444 120.400 0.216 0.000 2.243 371 K HA 0.095 4.419 4.320 0.006 0.000 0.201 371 K C 0.151 176.963 176.600 0.353 0.000 1.051 371 K CA 0.812 57.249 56.287 0.250 0.000 0.970 371 K CB -0.260 32.325 32.500 0.142 0.000 0.755 371 K HN 0.686 nan 8.250 nan 0.000 0.465 372 E N 1.550 121.880 120.200 0.217 0.000 2.179 372 E HA 0.234 4.588 4.350 0.006 0.000 0.275 372 E C -0.733 175.773 176.600 -0.157 0.000 0.945 372 E CA -0.814 55.601 56.400 0.025 0.000 0.792 372 E CB 1.436 31.142 29.700 0.010 0.000 1.125 372 E HN 0.523 nan 8.360 nan 0.000 0.397 373 Q N 2.173 121.621 119.800 -0.587 0.000 2.235 373 Q HA 0.500 4.843 4.340 0.006 0.000 0.256 373 Q C -2.307 173.517 176.000 -0.293 0.000 0.951 373 Q CA -2.212 53.195 55.803 -0.659 0.000 0.890 373 Q CB 0.316 28.311 28.738 -1.239 0.000 1.279 373 Q HN 0.240 nan 8.270 nan 0.000 0.444 374 P HA 0.081 nan 4.420 nan 0.000 0.274 374 P C -0.842 176.415 177.300 -0.072 0.000 1.264 374 P CA -0.026 63.019 63.100 -0.092 0.000 0.795 374 P CB -0.091 31.572 31.700 -0.063 0.000 1.064 375 D N -0.862 119.521 120.400 -0.028 0.000 2.193 375 D HA 0.432 5.076 4.640 0.006 0.000 0.244 375 D C 0.248 176.562 176.300 0.024 0.000 1.064 375 D CA -0.607 53.389 54.000 -0.006 0.000 0.845 375 D CB 0.415 41.212 40.800 -0.004 0.000 1.148 375 D HN 0.469 nan 8.370 nan 0.000 0.464 376 S N -0.918 114.810 115.700 0.048 0.000 2.560 376 S HA 0.459 4.932 4.470 0.006 0.000 0.284 376 S C 0.637 175.266 174.600 0.048 0.000 1.327 376 S CA -0.331 57.914 58.200 0.075 0.000 1.055 376 S CB -0.158 63.097 63.200 0.092 0.000 0.868 376 S HN 1.340 nan 8.310 nan 0.000 0.506 377 F N 1.242 121.223 119.950 0.052 0.000 2.538 377 F HA 0.508 5.038 4.527 0.006 0.000 0.371 377 F C 1.026 176.838 175.800 0.020 0.000 1.087 377 F CA -0.721 57.300 58.000 0.034 0.000 1.250 377 F CB -0.563 38.461 39.000 0.040 0.000 1.110 377 F HN 0.924 nan 8.300 nan 0.000 0.570 378 T N 0.000 114.558 114.554 0.007 0.000 3.816 378 T HA 0.000 4.354 4.350 0.006 0.000 0.228 378 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 378 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 378 T HN 0.000 nan 8.240 nan 0.000 0.658