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 2cg5_1_A DATA FIRST_RESID 18 DATA SEQUENCE LYFQGHMEGV RWAFSCGTWL PSRAEWLLAV RSIQPEEKER IGQFVFARDA DATA SEQUENCE KAAMAGRLMI RKLVAEKLNI PWNHIRLQRT AKGKPVLAKD SSNPYPNFNF DATA SEQUENCE NISHQGDYAV LAAEPELQVG IDIMKTSFPG RGSIPEFFHI MKRKFTNKEW DATA SEQUENCE ETIRSFKDEW TQLDMFYRNW ALKESFIKAI GVGLGFELQR LEFDLSPLNL DATA SEQUENCE DIGQVYKETR LFLDGEEEKE WAFEESKIDE HHFVAVALRK PDXXXXXXXX DATA SEQUENCE XXXXXXXXQR QFTILNFNDL MSSAVPMTPE DP 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.878 176.870 0.014 0.000 1.165 18 L CA 0.000 54.857 54.840 0.029 0.000 0.813 18 L CB 0.000 42.066 42.059 0.012 0.000 0.961 19 Y N 2.697 122.913 120.300 -0.140 0.000 2.069 19 Y HA -0.165 4.390 4.550 0.009 0.000 0.278 19 Y C 1.319 176.996 175.900 -0.371 0.000 1.175 19 Y CA 3.015 60.917 58.100 -0.329 0.000 1.134 19 Y CB 0.027 38.141 38.460 -0.578 0.000 0.965 19 Y HN 0.640 nan 8.280 nan 0.000 0.498 20 F N 1.015 121.000 119.950 0.058 0.000 2.659 20 F HA 0.199 4.732 4.527 0.009 0.000 0.360 20 F C 1.589 177.365 175.800 -0.040 0.000 1.218 20 F CA 0.125 58.111 58.000 -0.023 0.000 1.317 20 F CB -0.719 38.333 39.000 0.085 0.000 1.697 20 F HN 0.235 nan 8.300 nan 0.000 0.637 21 Q N 1.978 121.759 119.800 -0.032 0.000 1.856 21 Q HA 0.229 4.574 4.340 0.009 0.000 0.228 21 Q C 1.661 177.706 176.000 0.075 0.000 0.987 21 Q CA 0.866 56.663 55.803 -0.009 0.000 0.873 21 Q CB -1.414 27.277 28.738 -0.077 0.000 0.928 21 Q HN 0.907 nan 8.270 nan 0.000 0.425 22 G N 0.951 109.791 108.800 0.066 0.000 3.144 22 G HA2 -0.065 3.900 3.960 0.009 0.000 0.247 22 G HA3 -0.065 3.900 3.960 0.009 0.000 0.247 22 G C -0.222 174.779 174.900 0.168 0.000 0.899 22 G CA 0.520 45.682 45.100 0.103 0.000 0.822 22 G HN 1.734 nan 8.290 nan 0.000 0.362 23 H N 3.554 122.672 119.070 0.081 0.000 3.107 23 H HA 0.393 4.954 4.556 0.009 0.000 0.301 23 H C 0.889 176.267 175.328 0.085 0.000 0.981 23 H CA 0.490 56.600 56.048 0.104 0.000 1.443 23 H CB 0.490 30.283 29.762 0.051 0.000 1.479 23 H HN 0.679 nan 8.280 nan 0.000 0.564 24 M N 4.319 123.791 119.600 -0.213 0.000 2.342 24 M HA 0.316 4.802 4.480 0.009 0.000 0.332 24 M C -0.763 175.248 176.300 -0.481 0.000 1.166 24 M CA -0.361 54.712 55.300 -0.379 0.000 1.086 24 M CB 0.917 33.208 32.600 -0.515 0.000 1.541 24 M HN 0.850 nan 8.290 nan 0.000 0.462 25 E N 0.922 120.903 120.200 -0.365 0.000 2.359 25 E HA 0.550 4.906 4.350 0.009 0.000 0.266 25 E C -0.456 176.027 176.600 -0.196 0.000 0.920 25 E CA -0.879 55.374 56.400 -0.245 0.000 0.788 25 E CB 1.929 31.501 29.700 -0.214 0.000 1.279 25 E HN 0.899 nan 8.360 nan 0.000 0.438 26 G N 0.085 108.784 108.800 -0.169 0.000 2.559 26 G HA2 0.293 4.259 3.960 0.009 0.000 0.235 26 G HA3 0.293 4.259 3.960 0.009 0.000 0.235 26 G C -0.544 174.186 174.900 -0.282 0.000 1.266 26 G CA -0.200 44.772 45.100 -0.214 0.000 0.847 26 G HN 0.197 nan 8.290 nan 0.000 0.583 27 V N 2.858 122.540 119.914 -0.387 0.000 2.680 27 V HA 0.645 4.770 4.120 0.009 0.000 0.309 27 V C -0.349 175.373 176.094 -0.620 0.000 1.052 27 V CA -0.962 60.989 62.300 -0.582 0.000 0.908 27 V CB 1.960 33.248 31.823 -0.892 0.000 1.001 27 V HN 0.716 nan 8.190 nan 0.000 0.431 28 R N 3.318 123.432 120.500 -0.644 0.000 2.575 28 R HA 0.369 4.714 4.340 0.009 0.000 0.292 28 R C -1.944 174.244 176.300 -0.186 0.000 1.246 28 R CA -0.342 55.300 56.100 -0.763 0.000 0.973 28 R CB 1.638 31.192 30.300 -1.243 0.000 1.187 28 R HN 0.628 nan 8.270 nan 0.000 0.478 29 W N 1.025 122.387 121.300 0.105 0.000 2.761 29 W HA 0.747 5.412 4.660 0.009 0.000 0.340 29 W C -0.304 176.475 176.519 0.433 0.000 1.072 29 W CA -1.234 56.263 57.345 0.252 0.000 1.215 29 W CB 2.189 31.729 29.460 0.132 0.000 1.420 29 W HN 0.531 nan 8.180 nan 0.000 0.519 30 A N 2.892 126.056 122.820 0.573 0.000 2.435 30 A HA 0.854 5.180 4.320 0.009 0.000 0.304 30 A C -2.222 175.614 177.584 0.420 0.000 1.064 30 A CA -0.628 51.651 52.037 0.404 0.000 0.727 30 A CB 1.757 20.862 19.000 0.175 0.000 1.284 30 A HN 0.488 nan 8.150 nan 0.000 0.415 31 F N 1.989 122.091 119.950 0.253 0.000 2.562 31 F HA 0.534 5.066 4.527 0.009 0.000 0.319 31 F C 0.256 176.055 175.800 -0.002 0.000 1.154 31 F CA -0.252 57.806 58.000 0.098 0.000 0.931 31 F CB 2.182 41.187 39.000 0.008 0.000 1.198 31 F HN 0.445 nan 8.300 nan 0.000 0.444 32 S N 5.717 120.956 115.700 -0.768 0.000 3.065 32 S HA 0.126 4.602 4.470 0.009 0.000 0.311 32 S C 1.255 175.406 174.600 -0.748 0.000 1.204 32 S CA -0.209 57.364 58.200 -1.044 0.000 1.040 32 S CB -0.857 61.753 63.200 -0.983 0.000 1.436 32 S HN 0.840 nan 8.310 nan 0.000 0.532 33 C N 2.674 121.849 119.300 -0.209 0.000 2.446 33 C HA 0.221 4.686 4.460 0.009 0.000 0.279 33 C C 2.641 177.719 174.990 0.147 0.000 1.366 33 C CA 0.317 59.520 59.018 0.309 0.000 1.763 33 C CB -1.704 26.399 27.740 0.605 0.000 1.929 33 C HN 0.763 nan 8.230 nan 0.000 0.509 34 G N 1.148 109.921 108.800 -0.045 0.000 2.535 34 G HA2 -0.012 3.954 3.960 0.009 0.000 0.218 34 G HA3 -0.012 3.954 3.960 0.009 0.000 0.218 34 G C 1.572 176.429 174.900 -0.071 0.000 1.122 34 G CA 1.762 46.830 45.100 -0.053 0.000 0.769 34 G HN 0.727 nan 8.290 nan 0.000 0.549 35 T N -5.093 109.401 114.554 -0.100 0.000 3.043 35 T HA 0.106 4.461 4.350 0.009 0.000 0.272 35 T C 0.404 175.109 174.700 0.009 0.000 0.990 35 T CA -0.683 61.373 62.100 -0.074 0.000 0.897 35 T CB 0.006 68.804 68.868 -0.117 0.000 1.111 35 T HN 0.119 nan 8.240 nan 0.000 0.529 36 W N 2.761 123.956 121.300 -0.176 0.000 2.381 36 W HA 0.532 5.198 4.660 0.010 0.000 0.321 36 W C -0.979 175.514 176.519 -0.043 0.000 1.407 36 W CA -1.884 55.418 57.345 -0.071 0.000 1.274 36 W CB -0.067 29.462 29.460 0.115 0.000 1.310 36 W HN 0.200 nan 8.180 nan 0.000 0.551 37 L N 10.635 131.792 121.223 -0.109 0.000 2.495 37 L HA 0.254 4.599 4.340 0.009 0.000 0.248 37 L C -1.626 175.023 176.870 -0.370 0.000 1.229 37 L CA -1.742 52.918 54.840 -0.299 0.000 0.942 37 L CB 0.650 42.624 42.059 -0.141 0.000 1.242 37 L HN 0.278 nan 8.230 nan 0.000 0.484 38 P HA 0.150 nan 4.420 nan 0.000 0.272 38 P C -0.087 177.060 177.300 -0.254 0.000 1.223 38 P CA -0.177 62.656 63.100 -0.446 0.000 0.784 38 P CB 1.158 32.506 31.700 -0.587 0.000 0.923 39 S N 0.322 115.946 115.700 -0.127 0.000 2.645 39 S HA 0.427 4.902 4.470 0.009 0.000 0.266 39 S C 1.761 176.352 174.600 -0.015 0.000 1.258 39 S CA -0.039 58.119 58.200 -0.071 0.000 0.990 39 S CB 0.437 63.619 63.200 -0.031 0.000 0.967 39 S HN 0.590 nan 8.310 nan 0.000 0.556 40 R N 0.664 121.160 120.500 -0.006 0.000 2.113 40 R HA -0.069 4.277 4.340 0.009 0.000 0.244 40 R C 2.675 179.039 176.300 0.107 0.000 1.142 40 R CA 2.577 58.707 56.100 0.049 0.000 0.953 40 R CB -2.091 28.224 30.300 0.025 0.000 0.860 40 R HN 1.095 nan 8.270 nan 0.000 0.438 41 A N 0.734 123.596 122.820 0.071 0.000 1.902 41 A HA -0.161 4.165 4.320 0.009 0.000 0.217 41 A C 2.262 179.917 177.584 0.119 0.000 1.181 41 A CA 1.725 53.811 52.037 0.082 0.000 0.623 41 A CB -0.321 18.713 19.000 0.057 0.000 0.818 41 A HN 0.712 nan 8.150 nan 0.000 0.443 42 E N -1.334 118.932 120.200 0.110 0.000 2.106 42 E HA -0.164 4.192 4.350 0.009 0.000 0.192 42 E C 1.830 178.590 176.600 0.267 0.000 0.984 42 E CA 0.875 57.355 56.400 0.134 0.000 0.806 42 E CB -0.222 29.395 29.700 -0.137 0.000 0.750 42 E HN 0.835 nan 8.360 nan 0.000 0.458 43 W N 0.977 122.294 121.300 0.028 0.000 2.355 43 W HA -0.224 4.437 4.660 0.002 0.000 0.309 43 W C 1.790 178.384 176.519 0.125 0.000 1.206 43 W CA 0.942 58.332 57.345 0.076 0.000 1.284 43 W CB -0.131 29.300 29.460 -0.048 0.000 1.145 43 W HN 0.004 nan 8.180 nan 0.000 0.502 44 L N 0.900 122.215 121.223 0.154 0.000 2.083 44 L HA -0.238 4.107 4.340 0.009 0.000 0.209 44 L C 2.575 179.441 176.870 -0.007 0.000 1.083 44 L CA 1.313 56.176 54.840 0.038 0.000 0.752 44 L CB -1.858 40.256 42.059 0.092 0.000 0.899 44 L HN 0.222 nan 8.230 nan 0.000 0.433 45 L N -0.429 120.833 121.223 0.065 0.000 1.971 45 L HA -0.264 4.081 4.340 0.009 0.000 0.215 45 L C 2.934 179.809 176.870 0.008 0.000 1.072 45 L CA 1.788 56.664 54.840 0.059 0.000 0.758 45 L CB -0.908 41.250 42.059 0.165 0.000 0.889 45 L HN 0.393 nan 8.230 nan 0.000 0.433 46 A N -0.355 122.503 122.820 0.063 0.000 1.849 46 A HA -0.226 4.099 4.320 0.009 0.000 0.217 46 A C 2.274 179.742 177.584 -0.194 0.000 1.202 46 A CA 2.244 54.261 52.037 -0.033 0.000 0.629 46 A CB -1.162 17.859 19.000 0.035 0.000 0.834 46 A HN 0.206 nan 8.150 nan 0.000 0.447 47 V N 0.147 119.809 119.914 -0.419 0.000 2.317 47 V HA -0.347 3.779 4.120 0.009 0.000 0.251 47 V C 2.657 178.681 176.094 -0.116 0.000 1.065 47 V CA 2.546 64.649 62.300 -0.329 0.000 1.049 47 V CB -0.851 30.769 31.823 -0.340 0.000 0.651 47 V HN 0.545 nan 8.190 nan 0.000 0.450 48 R N -0.307 120.148 120.500 -0.076 0.000 2.235 48 R HA -0.040 4.305 4.340 0.009 0.000 0.213 48 R C 2.127 178.437 176.300 0.017 0.000 1.059 48 R CA 1.174 57.262 56.100 -0.021 0.000 0.997 48 R CB -0.255 30.032 30.300 -0.021 0.000 0.884 48 R HN 0.473 nan 8.270 nan 0.000 0.462 49 S N 0.839 116.552 115.700 0.022 0.000 2.603 49 S HA 0.089 4.564 4.470 0.009 0.000 0.220 49 S C 0.874 175.699 174.600 0.374 0.000 0.967 49 S CA 0.183 58.471 58.200 0.146 0.000 0.920 49 S CB -0.294 62.910 63.200 0.006 0.000 0.773 49 S HN 0.318 nan 8.310 nan 0.000 0.529 50 I N -1.802 118.874 120.570 0.176 0.000 3.067 50 I HA 0.517 4.693 4.170 0.009 0.000 0.312 50 I C -0.595 175.568 176.117 0.077 0.000 1.073 50 I CA -1.385 59.988 61.300 0.123 0.000 1.016 50 I CB 1.157 39.198 38.000 0.068 0.000 1.227 50 I HN -0.225 nan 8.210 nan 0.000 0.456 51 Q N 2.351 122.177 119.800 0.044 0.000 2.373 51 Q HA 0.230 4.576 4.340 0.009 0.000 0.255 51 Q C -1.670 174.353 176.000 0.038 0.000 0.980 51 Q CA -1.451 54.375 55.803 0.037 0.000 0.882 51 Q CB 0.919 29.670 28.738 0.021 0.000 1.249 51 Q HN 0.479 nan 8.270 nan 0.000 0.438 52 P HA -0.295 nan 4.420 nan 0.000 0.215 52 P C 1.021 178.339 177.300 0.030 0.000 1.157 52 P CA 1.631 64.750 63.100 0.032 0.000 0.874 52 P CB 0.067 31.785 31.700 0.030 0.000 0.790 53 E N 0.907 121.125 120.200 0.030 0.000 2.110 53 E HA -0.236 4.120 4.350 0.009 0.000 0.193 53 E C 1.821 178.441 176.600 0.032 0.000 0.988 53 E CA 1.510 57.926 56.400 0.028 0.000 0.804 53 E CB -0.739 28.978 29.700 0.028 0.000 0.745 53 E HN 0.134 nan 8.360 nan 0.000 0.458 54 E N 1.190 121.415 120.200 0.042 0.000 2.152 54 E HA -0.076 4.280 4.350 0.009 0.000 0.192 54 E C 1.988 178.626 176.600 0.062 0.000 0.983 54 E CA 1.071 57.506 56.400 0.058 0.000 0.818 54 E CB -0.100 29.638 29.700 0.064 0.000 0.758 54 E HN 0.300 nan 8.360 nan 0.000 0.467 55 K N 0.624 121.053 120.400 0.047 0.000 1.991 55 K HA -0.238 4.088 4.320 0.009 0.000 0.212 55 K C 2.128 178.759 176.600 0.052 0.000 1.049 55 K CA 1.743 58.057 56.287 0.045 0.000 0.932 55 K CB -0.187 32.331 32.500 0.030 0.000 0.717 55 K HN 0.113 nan 8.250 nan 0.000 0.441 56 E N 0.647 120.867 120.200 0.033 0.000 2.085 56 E HA -0.263 4.093 4.350 0.009 0.000 0.194 56 E C 2.251 178.847 176.600 -0.006 0.000 0.994 56 E CA 1.263 57.675 56.400 0.020 0.000 0.801 56 E CB -0.039 29.668 29.700 0.011 0.000 0.743 56 E HN 0.266 nan 8.360 nan 0.000 0.453 57 R N 0.593 121.080 120.500 -0.020 0.000 2.088 57 R HA -0.160 4.185 4.340 0.009 0.000 0.232 57 R C 2.537 178.746 176.300 -0.150 0.000 1.136 57 R CA 1.860 57.900 56.100 -0.099 0.000 0.926 57 R CB -0.522 29.744 30.300 -0.057 0.000 0.837 57 R HN 0.195 nan 8.270 nan 0.000 0.429 58 I N 0.684 121.273 120.570 0.032 0.000 2.181 58 I HA -0.257 3.918 4.170 0.009 0.000 0.247 58 I C 2.266 178.525 176.117 0.237 0.000 1.081 58 I CA 1.690 63.136 61.300 0.243 0.000 1.340 58 I CB -0.624 37.575 38.000 0.331 0.000 1.036 58 I HN 0.539 nan 8.210 nan 0.000 0.417 59 G N -0.573 108.316 108.800 0.148 0.000 2.776 59 G HA2 -0.153 3.813 3.960 0.009 0.000 0.209 59 G HA3 -0.153 3.813 3.960 0.009 0.000 0.209 59 G C 1.436 176.368 174.900 0.052 0.000 1.145 59 G CA 0.097 45.283 45.100 0.144 0.000 0.791 59 G HN 0.448 nan 8.290 nan 0.000 0.530 60 Q N -0.955 118.814 119.800 -0.052 0.000 2.402 60 Q HA 0.197 4.542 4.340 0.009 0.000 0.206 60 Q C -0.094 175.846 176.000 -0.102 0.000 0.919 60 Q CA -0.438 55.299 55.803 -0.109 0.000 0.923 60 Q CB 0.280 28.908 28.738 -0.183 0.000 1.048 60 Q HN 0.395 nan 8.270 nan 0.000 0.515 61 F N 0.157 120.127 119.950 0.032 0.000 2.578 61 F HA -0.093 4.440 4.527 0.009 0.000 0.376 61 F C 1.335 177.080 175.800 -0.091 0.000 1.085 61 F CA -0.071 57.931 58.000 0.003 0.000 1.260 61 F CB 0.627 39.664 39.000 0.061 0.000 1.095 61 F HN -0.209 nan 8.300 nan 0.000 0.573 62 V N 3.162 123.066 119.914 -0.017 0.000 2.719 62 V HA -0.144 3.982 4.120 0.009 0.000 0.252 62 V C 0.222 176.047 176.094 -0.449 0.000 1.065 62 V CA 1.078 63.162 62.300 -0.360 0.000 1.086 62 V CB -0.706 30.700 31.823 -0.694 0.000 0.700 62 V HN 0.355 nan 8.190 nan 0.000 0.467 63 F N -1.066 118.925 119.950 0.069 0.000 2.495 63 F HA 0.698 5.232 4.527 0.011 0.000 0.327 63 F C 1.088 176.840 175.800 -0.079 0.000 1.103 63 F CA -0.787 57.200 58.000 -0.022 0.000 0.949 63 F CB 1.288 40.267 39.000 -0.034 0.000 1.142 63 F HN -0.113 nan 8.300 nan 0.000 0.457 64 A N 3.341 126.196 122.820 0.059 0.000 1.915 64 A HA -0.267 4.058 4.320 0.009 0.000 0.220 64 A C 2.454 179.981 177.584 -0.096 0.000 1.198 64 A CA 2.382 54.343 52.037 -0.127 0.000 0.647 64 A CB -0.843 18.043 19.000 -0.190 0.000 0.825 64 A HN 0.874 nan 8.150 nan 0.000 0.456 65 R N -0.400 120.077 120.500 -0.038 0.000 2.112 65 R HA -0.233 4.113 4.340 0.009 0.000 0.242 65 R C 1.477 177.717 176.300 -0.100 0.000 1.137 65 R CA 2.316 58.384 56.100 -0.054 0.000 0.944 65 R CB -0.570 29.694 30.300 -0.060 0.000 0.857 65 R HN 0.565 nan 8.270 nan 0.000 0.435 66 D N -0.026 120.271 120.400 -0.172 0.000 2.123 66 D HA -0.066 4.579 4.640 0.009 0.000 0.200 66 D C 1.830 177.780 176.300 -0.583 0.000 0.976 66 D CA 1.341 55.022 54.000 -0.533 0.000 0.831 66 D CB -0.240 40.060 40.800 -0.833 0.000 0.974 66 D HN 0.448 nan 8.370 nan 0.000 0.469 67 A N 1.359 124.072 122.820 -0.178 0.000 1.898 67 A HA -0.176 4.149 4.320 0.009 0.000 0.216 67 A C 2.111 179.909 177.584 0.356 0.000 1.181 67 A CA 1.330 53.507 52.037 0.233 0.000 0.620 67 A CB -0.322 18.839 19.000 0.268 0.000 0.819 67 A HN 0.091 nan 8.150 nan 0.000 0.442 68 K N -0.229 120.292 120.400 0.201 0.000 2.057 68 K HA 0.001 4.326 4.320 0.009 0.000 0.206 68 K C 2.320 179.174 176.600 0.423 0.000 1.050 68 K CA 1.050 57.608 56.287 0.452 0.000 0.935 68 K CB -0.311 32.340 32.500 0.251 0.000 0.715 68 K HN 0.433 nan 8.250 nan 0.000 0.439 69 A N 1.558 124.446 122.820 0.113 0.000 1.845 69 A HA -0.162 4.164 4.320 0.009 0.000 0.215 69 A C 2.407 179.924 177.584 -0.113 0.000 1.195 69 A CA 2.019 54.022 52.037 -0.056 0.000 0.616 69 A CB -1.029 17.739 19.000 -0.388 0.000 0.832 69 A HN 0.329 nan 8.150 nan 0.000 0.443 70 A N -1.106 121.587 122.820 -0.213 0.000 1.917 70 A HA -0.205 4.120 4.320 0.009 0.000 0.219 70 A C 2.212 179.932 177.584 0.225 0.000 1.182 70 A CA 2.630 54.724 52.037 0.095 0.000 0.633 70 A CB -0.540 18.663 19.000 0.338 0.000 0.819 70 A HN 0.639 nan 8.150 nan 0.000 0.448 71 M N 0.243 120.013 119.600 0.284 0.000 2.099 71 M HA 0.031 4.516 4.480 0.009 0.000 0.262 71 M C 2.163 178.550 176.300 0.147 0.000 1.067 71 M CA 1.806 57.257 55.300 0.252 0.000 1.124 71 M CB -0.878 31.956 32.600 0.389 0.000 1.353 71 M HN 0.355 nan 8.290 nan 0.000 0.410 72 A N -0.301 122.605 122.820 0.143 0.000 1.908 72 A HA -0.000 4.325 4.320 0.009 0.000 0.218 72 A C 2.387 179.974 177.584 0.004 0.000 1.181 72 A CA 1.900 53.862 52.037 -0.125 0.000 0.627 72 A CB -1.894 17.067 19.000 -0.066 0.000 0.818 72 A HN 0.638 nan 8.150 nan 0.000 0.445 73 G N -0.606 108.297 108.800 0.171 0.000 2.476 73 G HA2 -0.262 3.704 3.960 0.009 0.000 0.218 73 G HA3 -0.262 3.704 3.960 0.009 0.000 0.218 73 G C 1.715 176.692 174.900 0.127 0.000 1.164 73 G CA 0.983 46.216 45.100 0.223 0.000 0.768 73 G HN 0.421 nan 8.290 nan 0.000 0.560 74 R N 0.057 120.619 120.500 0.103 0.000 2.075 74 R HA 0.186 4.531 4.340 0.009 0.000 0.226 74 R C 2.723 179.003 176.300 -0.034 0.000 1.114 74 R CA 0.402 56.526 56.100 0.041 0.000 0.972 74 R CB -1.137 29.199 30.300 0.060 0.000 0.869 74 R HN 0.403 nan 8.270 nan 0.000 0.437 75 L N 0.266 121.489 121.223 0.000 0.000 2.079 75 L HA -0.140 4.206 4.340 0.009 0.000 0.210 75 L C 2.564 179.432 176.870 -0.004 0.000 1.081 75 L CA 1.326 56.193 54.840 0.045 0.000 0.752 75 L CB -0.412 41.628 42.059 -0.033 0.000 0.896 75 L HN 0.136 nan 8.230 nan 0.000 0.433 76 M N -0.637 118.957 119.600 -0.010 0.000 2.099 76 M HA -0.198 4.287 4.480 0.009 0.000 0.262 76 M C 2.285 178.645 176.300 0.100 0.000 1.067 76 M CA 1.812 57.179 55.300 0.112 0.000 1.124 76 M CB -0.325 32.403 32.600 0.213 0.000 1.353 76 M HN 0.136 nan 8.290 nan 0.000 0.410 77 I N -0.074 120.458 120.570 -0.064 0.000 2.127 77 I HA -0.346 3.829 4.170 0.009 0.000 0.241 77 I C 2.533 178.447 176.117 -0.338 0.000 1.075 77 I CA 1.606 62.727 61.300 -0.299 0.000 1.334 77 I CB -0.447 37.351 38.000 -0.336 0.000 1.040 77 I HN 0.242 nan 8.210 nan 0.000 0.405 78 R N 0.567 120.813 120.500 -0.422 0.000 2.081 78 R HA -0.212 4.134 4.340 0.009 0.000 0.235 78 R C 2.342 178.380 176.300 -0.437 0.000 1.131 78 R CA 1.449 57.105 56.100 -0.741 0.000 0.960 78 R CB -0.451 28.846 30.300 -1.672 0.000 0.856 78 R HN 0.339 nan 8.270 nan 0.000 0.436 79 K N 1.146 121.485 120.400 -0.101 0.000 2.044 79 K HA -0.217 4.108 4.320 0.009 0.000 0.210 79 K C 2.154 178.892 176.600 0.230 0.000 1.049 79 K CA 1.615 58.021 56.287 0.199 0.000 0.927 79 K CB -0.209 32.389 32.500 0.163 0.000 0.713 79 K HN 0.075 nan 8.250 nan 0.000 0.443 80 L N 0.812 122.185 121.223 0.249 0.000 2.017 80 L HA -0.154 4.191 4.340 0.009 0.000 0.208 80 L C 2.028 178.890 176.870 -0.013 0.000 1.073 80 L CA 1.472 56.377 54.840 0.108 0.000 0.745 80 L CB -0.371 41.583 42.059 -0.175 0.000 0.894 80 L HN 0.025 nan 8.230 nan 0.000 0.432 81 V N 0.374 120.222 119.914 -0.111 0.000 2.343 81 V HA -0.263 3.862 4.120 0.009 0.000 0.247 81 V C 2.861 178.884 176.094 -0.118 0.000 1.051 81 V CA 1.626 63.830 62.300 -0.160 0.000 1.036 81 V CB -1.550 30.161 31.823 -0.186 0.000 0.654 81 V HN 0.632 nan 8.190 nan 0.000 0.451 82 A N -0.230 122.554 122.820 -0.061 0.000 1.865 82 A HA -0.261 4.064 4.320 0.009 0.000 0.217 82 A C 2.212 179.810 177.584 0.024 0.000 1.191 82 A CA 2.129 54.177 52.037 0.019 0.000 0.623 82 A CB -0.480 18.613 19.000 0.155 0.000 0.826 82 A HN 0.622 nan 8.150 nan 0.000 0.444 83 E N -0.655 119.578 120.200 0.055 0.000 2.028 83 E HA -0.110 4.245 4.350 0.009 0.000 0.190 83 E C 2.051 178.648 176.600 -0.005 0.000 0.984 83 E CA 1.067 57.499 56.400 0.053 0.000 0.800 83 E CB -0.056 29.725 29.700 0.135 0.000 0.758 83 E HN 0.353 nan 8.360 nan 0.000 0.448 84 K N 0.128 120.500 120.400 -0.047 0.000 2.186 84 K HA -0.009 4.316 4.320 0.009 0.000 0.202 84 K C 1.691 178.149 176.600 -0.238 0.000 1.052 84 K CA 0.509 56.711 56.287 -0.142 0.000 0.965 84 K CB 0.143 32.550 32.500 -0.155 0.000 0.746 84 K HN 0.074 nan 8.250 nan 0.000 0.457 85 L N 0.949 122.013 121.223 -0.266 0.000 2.607 85 L HA 0.115 4.461 4.340 0.009 0.000 0.228 85 L C -0.315 176.492 176.870 -0.105 0.000 1.123 85 L CA 0.479 55.165 54.840 -0.257 0.000 0.890 85 L CB -1.007 40.823 42.059 -0.383 0.000 1.103 85 L HN 0.172 nan 8.230 nan 0.000 0.468 86 N N -0.432 118.226 118.700 -0.070 0.000 2.714 86 N HA -0.236 4.510 4.740 0.009 0.000 0.250 86 N C -0.202 175.303 175.510 -0.009 0.000 1.117 86 N CA 0.647 53.681 53.050 -0.027 0.000 0.719 86 N CB -1.253 37.225 38.487 -0.016 0.000 1.081 86 N HN 0.278 nan 8.380 nan 0.000 0.557 87 I N 1.102 121.662 120.570 -0.016 0.000 2.371 87 I HA 0.218 4.393 4.170 0.009 0.000 0.290 87 I C -1.714 174.425 176.117 0.037 0.000 1.028 87 I CA -1.818 59.493 61.300 0.018 0.000 1.345 87 I CB 0.783 38.784 38.000 0.002 0.000 1.407 87 I HN -0.132 nan 8.210 nan 0.000 0.501 88 P HA -0.149 nan 4.420 nan 0.000 0.264 88 P C 0.616 177.965 177.300 0.081 0.000 1.193 88 P CA 0.026 63.148 63.100 0.036 0.000 0.763 88 P CB 0.586 32.258 31.700 -0.048 0.000 0.810 89 W N 6.380 127.625 121.300 -0.091 0.000 2.290 89 W HA -0.276 4.389 4.660 0.007 0.000 0.318 89 W C 1.455 177.929 176.519 -0.076 0.000 1.248 89 W CA 2.539 59.839 57.345 -0.076 0.000 1.263 89 W CB -0.998 28.409 29.460 -0.088 0.000 1.147 89 W HN 0.480 nan 8.180 nan 0.000 0.494 90 N N -0.232 118.601 118.700 0.221 0.000 2.272 90 N HA -0.255 4.491 4.740 0.009 0.000 0.185 90 N C 0.914 176.465 175.510 0.068 0.000 1.014 90 N CA 1.797 54.904 53.050 0.095 0.000 0.870 90 N CB -1.470 36.964 38.487 -0.089 0.000 0.975 90 N HN 0.469 nan 8.380 nan 0.000 0.433 91 H N -0.325 118.779 119.070 0.056 0.000 2.505 91 H HA 0.380 4.941 4.556 0.009 0.000 0.289 91 H C 0.068 175.385 175.328 -0.019 0.000 1.052 91 H CA -0.627 55.431 56.048 0.017 0.000 1.156 91 H CB 0.459 30.231 29.762 0.017 0.000 1.507 91 H HN 0.096 nan 8.280 nan 0.000 0.548 92 I N 2.078 122.670 120.570 0.036 0.000 2.379 92 I HA 0.070 4.245 4.170 0.009 0.000 0.290 92 I C 0.206 176.301 176.117 -0.036 0.000 1.063 92 I CA 0.170 61.438 61.300 -0.053 0.000 1.351 92 I CB 0.662 38.535 38.000 -0.212 0.000 1.410 92 I HN 0.113 nan 8.210 nan 0.000 0.505 93 R N 7.075 127.574 120.500 -0.002 0.000 2.522 93 R HA 0.456 4.801 4.340 0.009 0.000 0.290 93 R C -0.786 175.528 176.300 0.023 0.000 1.216 93 R CA -0.485 55.621 56.100 0.011 0.000 1.250 93 R CB 0.553 30.865 30.300 0.020 0.000 1.143 93 R HN 0.557 nan 8.270 nan 0.000 0.553 94 L N 2.447 123.678 121.223 0.014 0.000 2.350 94 L HA 0.301 4.647 4.340 0.009 0.000 0.275 94 L C 0.466 177.369 176.870 0.056 0.000 1.099 94 L CA -0.025 54.849 54.840 0.055 0.000 0.808 94 L CB 1.172 43.257 42.059 0.042 0.000 1.149 94 L HN 0.482 nan 8.230 nan 0.000 0.442 95 Q N 1.960 121.803 119.800 0.072 0.000 2.991 95 Q HA 0.629 4.974 4.340 0.009 0.000 0.322 95 Q C -1.252 174.779 176.000 0.052 0.000 0.978 95 Q CA -1.013 54.821 55.803 0.052 0.000 0.787 95 Q CB 2.740 31.502 28.738 0.039 0.000 1.492 95 Q HN 0.465 nan 8.270 nan 0.000 0.498 96 R N 0.158 120.679 120.500 0.036 0.000 2.651 96 R HA 0.371 4.716 4.340 0.009 0.000 0.278 96 R C -0.821 175.487 176.300 0.013 0.000 1.010 96 R CA -0.456 55.661 56.100 0.028 0.000 0.896 96 R CB 2.099 32.423 30.300 0.040 0.000 1.211 96 R HN 0.832 nan 8.270 nan 0.000 0.456 97 T N -0.953 113.600 114.554 -0.002 0.000 2.734 97 T HA 0.105 4.460 4.350 0.009 0.000 0.314 97 T C 1.536 176.241 174.700 0.008 0.000 1.057 97 T CA 0.098 62.195 62.100 -0.005 0.000 1.047 97 T CB 0.943 69.799 68.868 -0.021 0.000 0.991 97 T HN 0.670 nan 8.240 nan 0.000 0.540 98 A N 0.958 123.783 122.820 0.009 0.000 1.986 98 A HA -0.100 4.226 4.320 0.009 0.000 0.220 98 A C 2.066 179.663 177.584 0.022 0.000 1.171 98 A CA 1.360 53.407 52.037 0.016 0.000 0.640 98 A CB -0.665 18.344 19.000 0.015 0.000 0.811 98 A HN 0.852 nan 8.150 nan 0.000 0.451 99 K N -1.438 118.972 120.400 0.018 0.000 2.500 99 K HA 0.296 4.621 4.320 0.009 0.000 0.206 99 K C 0.854 177.470 176.600 0.028 0.000 1.034 99 K CA 0.445 56.747 56.287 0.025 0.000 1.179 99 K CB 0.040 32.552 32.500 0.020 0.000 0.884 99 K HN 0.664 nan 8.250 nan 0.000 0.493 100 G N 2.269 111.086 108.800 0.028 0.000 2.175 100 G HA2 -0.302 3.664 3.960 0.009 0.000 0.244 100 G HA3 -0.302 3.664 3.960 0.009 0.000 0.244 100 G C 0.005 174.926 174.900 0.035 0.000 0.982 100 G CA -0.047 45.078 45.100 0.041 0.000 0.641 100 G HN 0.336 nan 8.290 nan 0.000 0.527 101 K N 1.394 121.797 120.400 0.005 0.000 2.339 101 K HA 0.455 4.780 4.320 0.009 0.000 0.286 101 K C -2.348 174.240 176.600 -0.020 0.000 1.050 101 K CA -1.858 54.417 56.287 -0.021 0.000 0.956 101 K CB 0.809 33.267 32.500 -0.070 0.000 0.990 101 K HN 0.005 nan 8.250 nan 0.000 0.475 102 P HA -0.074 nan 4.420 nan 0.000 0.267 102 P C -1.125 176.119 177.300 -0.093 0.000 1.209 102 P CA -0.240 62.893 63.100 0.055 0.000 0.763 102 P CB 0.737 32.568 31.700 0.218 0.000 0.816 103 V N 1.750 121.656 119.914 -0.013 0.000 3.040 103 V HA 0.561 4.686 4.120 0.009 0.000 0.312 103 V C -0.771 175.403 176.094 0.133 0.000 1.115 103 V CA -1.336 60.928 62.300 -0.061 0.000 0.998 103 V CB 2.064 33.847 31.823 -0.067 0.000 1.042 103 V HN 0.160 nan 8.190 nan 0.000 0.433 104 L N 3.090 124.430 121.223 0.195 0.000 2.326 104 L HA 0.808 5.153 4.340 0.009 0.000 0.278 104 L C 0.940 177.875 176.870 0.109 0.000 1.092 104 L CA 0.379 55.345 54.840 0.209 0.000 0.810 104 L CB 0.887 43.126 42.059 0.301 0.000 1.153 104 L HN 1.211 nan 8.230 nan 0.000 0.439 105 A N 3.810 126.676 122.820 0.076 0.000 2.587 105 A HA 0.335 4.660 4.320 0.009 0.000 0.233 105 A C 1.420 179.030 177.584 0.043 0.000 1.049 105 A CA 0.646 52.711 52.037 0.047 0.000 0.754 105 A CB -0.266 18.753 19.000 0.032 0.000 0.977 105 A HN 1.025 nan 8.150 nan 0.000 0.509 106 K N 1.541 121.959 120.400 0.030 0.000 2.063 106 K HA 0.034 4.360 4.320 0.009 0.000 0.208 106 K C 0.970 177.583 176.600 0.022 0.000 1.048 106 K CA 2.253 58.556 56.287 0.026 0.000 0.928 106 K CB -1.974 30.536 32.500 0.016 0.000 0.713 106 K HN 1.469 nan 8.250 nan 0.000 0.442 107 D N 0.808 121.216 120.400 0.014 0.000 2.487 107 D HA 0.337 4.983 4.640 0.009 0.000 0.243 107 D C 1.206 177.512 176.300 0.009 0.000 1.154 107 D CA 0.162 54.166 54.000 0.007 0.000 0.876 107 D CB 0.146 40.945 40.800 -0.002 0.000 1.161 107 D HN 0.511 nan 8.370 nan 0.000 0.478 108 S N 0.531 116.236 115.700 0.007 0.000 2.315 108 S HA 0.117 4.593 4.470 0.009 0.000 0.196 108 S C 1.598 176.202 174.600 0.006 0.000 1.045 108 S CA 0.665 58.872 58.200 0.012 0.000 1.055 108 S CB -0.267 62.938 63.200 0.010 0.000 0.963 108 S HN 0.916 nan 8.310 nan 0.000 0.439 109 S N 2.418 118.120 115.700 0.004 0.000 3.410 109 S HA -0.166 4.309 4.470 0.009 0.000 0.369 109 S C -0.314 174.285 174.600 -0.002 0.000 0.961 109 S CA 0.611 58.814 58.200 0.006 0.000 1.248 109 S CB -1.462 61.742 63.200 0.007 0.000 0.914 109 S HN 0.607 nan 8.310 nan 0.000 0.497 110 N N 0.105 118.812 118.700 0.012 0.000 3.151 110 N HA 0.238 4.983 4.740 0.009 0.000 0.219 110 N C -2.429 173.102 175.510 0.033 0.000 1.434 110 N CA -1.148 51.920 53.050 0.031 0.000 0.767 110 N CB 0.933 39.430 38.487 0.017 0.000 1.564 110 N HN 0.041 nan 8.380 nan 0.000 0.612 111 P HA 0.193 nan 4.420 nan 0.000 0.256 111 P C -0.735 176.395 177.300 -0.283 0.000 1.384 111 P CA 0.161 63.177 63.100 -0.140 0.000 0.879 111 P CB -0.433 31.144 31.700 -0.204 0.000 1.403 112 Y N 1.809 122.105 120.300 -0.007 0.000 2.804 112 Y HA 0.257 4.813 4.550 0.009 0.000 0.330 112 Y C -1.074 174.871 175.900 0.074 0.000 1.092 112 Y CA -2.406 55.720 58.100 0.043 0.000 1.315 112 Y CB 0.832 39.339 38.460 0.077 0.000 1.188 112 Y HN 0.003 nan 8.280 nan 0.000 0.512 113 P HA -0.146 nan 4.420 nan 0.000 0.218 113 P C 0.450 177.821 177.300 0.119 0.000 1.149 113 P CA 1.425 64.583 63.100 0.097 0.000 0.817 113 P CB 0.547 32.268 31.700 0.036 0.000 0.785 114 N N -0.734 118.044 118.700 0.130 0.000 2.412 114 N HA -0.016 4.730 4.740 0.009 0.000 0.184 114 N C 0.440 176.014 175.510 0.106 0.000 1.101 114 N CA -0.164 52.934 53.050 0.080 0.000 0.881 114 N CB -0.645 37.865 38.487 0.039 0.000 0.969 114 N HN 0.205 nan 8.380 nan 0.000 0.459 115 F N 3.315 123.303 119.950 0.064 0.000 2.593 115 F HA -0.048 4.484 4.527 0.008 0.000 0.393 115 F C 0.365 176.177 175.800 0.020 0.000 1.037 115 F CA -0.405 57.616 58.000 0.034 0.000 1.195 115 F CB -0.013 39.017 39.000 0.049 0.000 1.034 115 F HN 0.151 nan 8.300 nan 0.000 0.552 116 N N 5.001 123.319 118.700 -0.637 0.000 2.732 116 N HA 0.787 5.532 4.740 0.009 0.000 0.259 116 N C -1.489 173.667 175.510 -0.591 0.000 1.402 116 N CA -0.828 51.890 53.050 -0.553 0.000 0.829 116 N CB 1.861 40.131 38.487 -0.362 0.000 1.495 116 N HN 0.459 nan 8.380 nan 0.000 0.511 117 F N -3.024 116.675 119.950 -0.418 0.000 2.985 117 F HA 0.650 5.182 4.527 0.009 0.000 0.322 117 F C -1.614 174.084 175.800 -0.171 0.000 1.187 117 F CA -0.850 56.948 58.000 -0.337 0.000 0.910 117 F CB 1.483 40.267 39.000 -0.361 0.000 1.411 117 F HN 0.767 nan 8.300 nan 0.000 0.492 118 N N -0.083 118.750 118.700 0.222 0.000 3.340 118 N HA 0.549 5.294 4.740 0.009 0.000 0.234 118 N C -2.185 173.428 175.510 0.172 0.000 1.196 118 N CA -0.544 52.581 53.050 0.126 0.000 0.958 118 N CB 2.786 41.270 38.487 -0.005 0.000 1.608 118 N HN 0.921 nan 8.380 nan 0.000 0.515 119 I N -0.934 119.726 120.570 0.151 0.000 3.002 119 I HA 0.777 4.953 4.170 0.009 0.000 0.310 119 I C -0.546 175.608 176.117 0.062 0.000 1.087 119 I CA -0.443 60.941 61.300 0.140 0.000 1.017 119 I CB 2.022 40.131 38.000 0.180 0.000 1.226 119 I HN 0.344 nan 8.210 nan 0.000 0.443 120 S N 0.497 116.237 115.700 0.068 0.000 2.595 120 S HA 0.782 5.258 4.470 0.009 0.000 0.281 120 S C -1.600 173.033 174.600 0.055 0.000 1.117 120 S CA -0.524 57.670 58.200 -0.009 0.000 0.873 120 S CB 0.849 64.094 63.200 0.075 0.000 1.108 120 S HN 1.034 nan 8.310 nan 0.000 0.477 121 H N 0.783 119.962 119.070 0.180 0.000 3.162 121 H HA 0.627 5.188 4.556 0.010 0.000 0.309 121 H C -0.722 174.706 175.328 0.166 0.000 1.156 121 H CA -0.620 55.536 56.048 0.178 0.000 1.586 121 H CB 0.278 30.145 29.762 0.175 0.000 1.740 121 H HN 0.337 nan 8.280 nan 0.000 0.525 122 Q N 1.734 121.714 119.800 0.300 0.000 2.458 122 Q HA 0.576 4.921 4.340 0.009 0.000 0.282 122 Q C 0.724 176.885 176.000 0.268 0.000 1.106 122 Q CA 0.042 55.992 55.803 0.245 0.000 0.814 122 Q CB 2.600 31.459 28.738 0.200 0.000 1.425 122 Q HN 1.021 nan 8.270 nan 0.000 0.437 123 G N 2.458 111.386 108.800 0.214 0.000 2.550 123 G HA2 -0.297 3.668 3.960 0.009 0.000 0.277 123 G HA3 -0.297 3.668 3.960 0.009 0.000 0.277 123 G C -0.034 175.038 174.900 0.286 0.000 1.190 123 G CA 0.518 45.804 45.100 0.310 0.000 0.971 123 G HN 0.702 nan 8.290 nan 0.000 0.559 124 D N 0.108 120.745 120.400 0.396 0.000 2.369 124 D HA 0.335 4.980 4.640 0.009 0.000 0.211 124 D C 0.142 176.295 176.300 -0.246 0.000 1.077 124 D CA 0.610 54.627 54.000 0.028 0.000 0.842 124 D CB 0.303 41.093 40.800 -0.016 0.000 0.947 124 D HN 0.336 nan 8.370 nan 0.000 0.509 125 Y N 0.069 120.335 120.300 -0.057 0.000 2.536 125 Y HA 0.582 5.138 4.550 0.010 0.000 0.347 125 Y C -0.227 175.748 175.900 0.126 0.000 1.000 125 Y CA -1.372 56.701 58.100 -0.045 0.000 1.051 125 Y CB 1.904 40.214 38.460 -0.251 0.000 1.259 125 Y HN -0.243 nan 8.280 nan 0.000 0.468 126 A N 2.108 125.156 122.820 0.381 0.000 2.287 126 A HA 0.753 5.078 4.320 0.009 0.000 0.317 126 A C -0.980 176.803 177.584 0.332 0.000 1.220 126 A CA -0.619 51.644 52.037 0.377 0.000 0.835 126 A CB 0.210 19.445 19.000 0.391 0.000 1.180 126 A HN 0.669 nan 8.150 nan 0.000 0.500 127 V N 1.004 121.067 119.914 0.249 0.000 2.881 127 V HA 0.895 5.020 4.120 0.009 0.000 0.316 127 V C -0.450 175.814 176.094 0.283 0.000 1.070 127 V CA -0.931 61.512 62.300 0.237 0.000 0.976 127 V CB 1.508 33.338 31.823 0.013 0.000 1.038 127 V HN 1.032 nan 8.190 nan 0.000 0.446 128 L N 2.636 124.080 121.223 0.367 0.000 2.431 128 L HA 0.959 5.304 4.340 0.009 0.000 0.266 128 L C -0.294 176.667 176.870 0.153 0.000 0.978 128 L CA -0.456 54.528 54.840 0.239 0.000 0.822 128 L CB 1.753 43.934 42.059 0.204 0.000 1.310 128 L HN 1.167 nan 8.230 nan 0.000 0.409 129 A N 3.740 126.592 122.820 0.054 0.000 2.355 129 A HA 1.001 5.327 4.320 0.009 0.000 0.324 129 A C -0.997 176.495 177.584 -0.155 0.000 1.117 129 A CA -0.033 51.942 52.037 -0.104 0.000 0.785 129 A CB 1.752 20.720 19.000 -0.053 0.000 1.254 129 A HN 1.092 nan 8.150 nan 0.000 0.453 130 A N 1.278 123.931 122.820 -0.278 0.000 2.549 130 A HA 0.803 5.128 4.320 0.009 0.000 0.297 130 A C -1.142 176.240 177.584 -0.337 0.000 1.061 130 A CA -0.500 51.334 52.037 -0.337 0.000 0.690 130 A CB 1.484 20.242 19.000 -0.403 0.000 1.287 130 A HN 0.698 nan 8.150 nan 0.000 0.402 131 E N 1.144 121.119 120.200 -0.374 0.000 2.383 131 E HA 0.422 4.777 4.350 0.009 0.000 0.275 131 E C -2.391 174.081 176.600 -0.213 0.000 0.918 131 E CA -1.515 54.735 56.400 -0.251 0.000 0.764 131 E CB 2.403 31.985 29.700 -0.197 0.000 1.252 131 E HN 0.293 nan 8.360 nan 0.000 0.449 132 P HA 0.035 nan 4.420 nan 0.000 0.222 132 P C 0.878 178.254 177.300 0.126 0.000 1.157 132 P CA 0.757 63.913 63.100 0.093 0.000 0.816 132 P CB 0.790 32.540 31.700 0.084 0.000 0.813 133 E N -1.000 119.220 120.200 0.034 0.000 2.476 133 E HA 0.214 4.569 4.350 0.009 0.000 0.193 133 E C 0.865 177.420 176.600 -0.074 0.000 0.966 133 E CA -0.370 56.035 56.400 0.007 0.000 1.114 133 E CB -1.049 28.659 29.700 0.013 0.000 1.151 133 E HN 0.076 nan 8.360 nan 0.000 0.487 134 L N 3.189 124.349 121.223 -0.105 0.000 2.678 134 L HA -0.035 4.310 4.340 0.009 0.000 0.285 134 L C 0.505 177.263 176.870 -0.188 0.000 1.233 134 L CA 0.219 54.960 54.840 -0.165 0.000 0.920 134 L CB -0.011 41.949 42.059 -0.165 0.000 1.176 134 L HN 0.154 nan 8.230 nan 0.000 0.495 135 Q N 2.648 122.313 119.800 -0.224 0.000 2.314 135 Q HA 0.439 4.785 4.340 0.009 0.000 0.258 135 Q C -0.102 175.780 176.000 -0.198 0.000 0.954 135 Q CA -0.398 55.278 55.803 -0.213 0.000 0.890 135 Q CB 2.316 30.930 28.738 -0.206 0.000 1.210 135 Q HN 0.486 nan 8.270 nan 0.000 0.410 136 V N 0.908 120.731 119.914 -0.152 0.000 2.876 136 V HA 0.961 5.086 4.120 0.009 0.000 0.312 136 V C -0.226 175.837 176.094 -0.052 0.000 1.085 136 V CA -0.207 62.037 62.300 -0.094 0.000 0.945 136 V CB 2.535 34.282 31.823 -0.127 0.000 1.017 136 V HN 0.923 nan 8.190 nan 0.000 0.428 137 G N 4.149 112.958 108.800 0.014 0.000 2.620 137 G HA2 0.750 4.715 3.960 0.009 0.000 0.301 137 G HA3 0.750 4.715 3.960 0.009 0.000 0.301 137 G C -1.866 173.072 174.900 0.063 0.000 1.347 137 G CA -0.520 44.589 45.100 0.016 0.000 0.971 137 G HN 0.889 nan 8.290 nan 0.000 0.488 138 I N 0.225 120.835 120.570 0.067 0.000 2.730 138 I HA 0.700 4.876 4.170 0.009 0.000 0.298 138 I C -1.930 174.250 176.117 0.104 0.000 1.089 138 I CA -0.898 60.466 61.300 0.107 0.000 1.041 138 I CB 2.739 40.819 38.000 0.132 0.000 1.235 138 I HN 0.491 nan 8.210 nan 0.000 0.423 139 D N 5.974 126.449 120.400 0.126 0.000 2.977 139 D HA 0.440 5.085 4.640 0.009 0.000 0.220 139 D C -1.641 174.761 176.300 0.171 0.000 1.267 139 D CA -0.238 53.855 54.000 0.154 0.000 0.884 139 D CB 2.218 43.126 40.800 0.180 0.000 1.667 139 D HN 0.513 nan 8.370 nan 0.000 0.536 140 I N 3.171 123.845 120.570 0.173 0.000 2.493 140 I HA 0.602 4.778 4.170 0.009 0.000 0.298 140 I C -1.375 174.892 176.117 0.250 0.000 0.998 140 I CA -0.630 60.771 61.300 0.168 0.000 1.137 140 I CB 1.074 39.136 38.000 0.104 0.000 1.310 140 I HN 0.307 nan 8.210 nan 0.000 0.445 141 M N 7.050 126.809 119.600 0.264 0.000 2.277 141 M HA 0.311 4.797 4.480 0.009 0.000 0.282 141 M C -1.123 175.176 176.300 -0.002 0.000 1.074 141 M CA -0.626 54.766 55.300 0.154 0.000 0.954 141 M CB 1.984 34.736 32.600 0.252 0.000 1.672 141 M HN 0.500 nan 8.290 nan 0.000 0.471 142 K N 1.488 121.768 120.400 -0.200 0.000 2.201 142 K HA 0.441 4.766 4.320 0.009 0.000 0.278 142 K C -0.496 175.797 176.600 -0.511 0.000 1.027 142 K CA -0.089 55.960 56.287 -0.398 0.000 0.909 142 K CB 1.002 33.282 32.500 -0.367 0.000 1.062 142 K HN 0.620 nan 8.250 nan 0.000 0.465 143 T N 3.287 117.681 114.554 -0.266 0.000 2.775 143 T HA 0.121 4.476 4.350 0.009 0.000 0.287 143 T C -0.683 174.005 174.700 -0.019 0.000 0.909 143 T CA -0.236 61.855 62.100 -0.014 0.000 1.081 143 T CB -0.014 68.966 68.868 0.187 0.000 0.891 143 T HN 0.652 nan 8.240 nan 0.000 0.544 144 S N 2.972 118.705 115.700 0.055 0.000 2.549 144 S HA 0.653 5.128 4.470 0.009 0.000 0.280 144 S C -0.532 174.267 174.600 0.333 0.000 1.109 144 S CA -1.099 57.191 58.200 0.150 0.000 0.905 144 S CB 1.038 64.224 63.200 -0.024 0.000 1.081 144 S HN 0.475 nan 8.310 nan 0.000 0.477 145 F N 4.045 124.165 119.950 0.284 0.000 2.629 145 F HA 0.278 4.810 4.527 0.009 0.000 0.377 145 F C -1.746 173.975 175.800 -0.131 0.000 1.101 145 F CA -0.958 57.062 58.000 0.034 0.000 1.301 145 F CB 0.347 39.361 39.000 0.023 0.000 1.062 145 F HN 0.428 nan 8.300 nan 0.000 0.583 146 P HA 0.085 nan 4.420 nan 0.000 0.268 146 P C 0.337 177.474 177.300 -0.271 0.000 1.205 146 P CA 0.096 62.760 63.100 -0.727 0.000 0.771 146 P CB 0.910 31.877 31.700 -1.221 0.000 0.858 147 G N 2.717 111.425 108.800 -0.153 0.000 2.432 147 G HA2 -0.173 3.793 3.960 0.009 0.000 0.219 147 G HA3 -0.173 3.793 3.960 0.009 0.000 0.219 147 G C 0.744 175.654 174.900 0.018 0.000 1.135 147 G CA 0.416 45.507 45.100 -0.014 0.000 0.767 147 G HN 0.640 nan 8.290 nan 0.000 0.550 148 R N -0.916 119.576 120.500 -0.014 0.000 2.621 148 R HA 0.537 4.882 4.340 0.009 0.000 0.292 148 R C 0.457 176.759 176.300 0.003 0.000 0.969 148 R CA 0.244 56.358 56.100 0.024 0.000 0.887 148 R CB 1.213 31.540 30.300 0.044 0.000 1.180 148 R HN 0.598 nan 8.270 nan 0.000 0.450 149 G N 1.710 110.526 108.800 0.026 0.000 2.806 149 G HA2 -0.286 3.679 3.960 0.009 0.000 0.236 149 G HA3 -0.286 3.679 3.960 0.009 0.000 0.236 149 G C -0.390 174.479 174.900 -0.051 0.000 1.387 149 G CA -0.173 44.930 45.100 0.004 0.000 0.884 149 G HN 1.133 nan 8.290 nan 0.000 0.560 150 S N -1.058 114.593 115.700 -0.083 0.000 2.645 150 S HA 0.592 5.068 4.470 0.009 0.000 0.266 150 S C 1.695 176.066 174.600 -0.382 0.000 1.258 150 S CA 0.159 58.258 58.200 -0.169 0.000 0.990 150 S CB 1.306 64.441 63.200 -0.108 0.000 0.967 150 S HN 0.966 nan 8.310 nan 0.000 0.556 151 I N 1.801 122.025 120.570 -0.576 0.000 2.091 151 I HA -0.061 4.114 4.170 0.009 0.000 0.239 151 I C -0.902 174.810 176.117 -0.674 0.000 1.061 151 I CA 1.523 62.355 61.300 -0.780 0.000 1.317 151 I CB -1.483 36.037 38.000 -0.801 0.000 1.031 151 I HN 0.572 nan 8.210 nan 0.000 0.401 152 P HA -0.191 nan 4.420 nan 0.000 0.215 152 P C 1.430 178.647 177.300 -0.139 0.000 1.157 152 P CA 1.591 64.564 63.100 -0.212 0.000 0.874 152 P CB -0.078 31.548 31.700 -0.124 0.000 0.790 153 E N -1.548 118.577 120.200 -0.125 0.000 2.058 153 E HA -0.222 4.133 4.350 0.009 0.000 0.194 153 E C 1.883 178.484 176.600 0.002 0.000 0.997 153 E CA 1.016 57.394 56.400 -0.037 0.000 0.801 153 E CB -0.753 28.927 29.700 -0.033 0.000 0.746 153 E HN 0.192 nan 8.360 nan 0.000 0.450 154 F N 1.183 120.980 119.950 -0.255 0.000 2.065 154 F HA -0.264 4.268 4.527 0.009 0.000 0.298 154 F C 1.909 177.650 175.800 -0.098 0.000 1.112 154 F CA 1.429 59.272 58.000 -0.262 0.000 1.212 154 F CB -0.299 38.400 39.000 -0.502 0.000 0.975 154 F HN -0.064 nan 8.300 nan 0.000 0.476 155 F N 0.084 119.835 119.950 -0.333 0.000 2.216 155 F HA -0.145 4.388 4.527 0.009 0.000 0.300 155 F C 2.593 178.188 175.800 -0.340 0.000 1.085 155 F CA 1.589 59.379 58.000 -0.350 0.000 1.326 155 F CB -1.701 37.165 39.000 -0.222 0.000 1.027 155 F HN 0.220 nan 8.300 nan 0.000 0.497 156 H N 0.002 118.990 119.070 -0.136 0.000 2.326 156 H HA -0.094 4.467 4.556 0.009 0.000 0.301 156 H C 2.279 177.547 175.328 -0.100 0.000 1.081 156 H CA 1.611 57.563 56.048 -0.159 0.000 1.334 156 H CB -0.307 29.383 29.762 -0.119 0.000 1.385 156 H HN -0.006 nan 8.280 nan 0.000 0.504 157 I N 0.289 120.766 120.570 -0.154 0.000 2.423 157 I HA -0.216 3.959 4.170 0.009 0.000 0.254 157 I C 1.253 177.301 176.117 -0.115 0.000 1.151 157 I CA 1.276 62.482 61.300 -0.158 0.000 1.421 157 I CB -0.519 37.447 38.000 -0.057 0.000 1.079 157 I HN 0.442 nan 8.210 nan 0.000 0.431 158 M N -0.195 119.357 119.600 -0.080 0.000 2.383 158 M HA 0.026 4.511 4.480 0.009 0.000 0.247 158 M C 2.226 178.811 176.300 0.475 0.000 1.117 158 M CA 0.185 55.604 55.300 0.199 0.000 0.995 158 M CB -0.833 31.905 32.600 0.230 0.000 1.480 158 M HN 0.165 nan 8.290 nan 0.000 0.485 159 K N 1.228 121.735 120.400 0.177 0.000 2.034 159 K HA -0.194 4.131 4.320 0.009 0.000 0.214 159 K C 2.141 178.970 176.600 0.381 0.000 1.051 159 K CA 2.523 58.915 56.287 0.174 0.000 0.931 159 K CB -1.860 30.547 32.500 -0.156 0.000 0.715 159 K HN 0.530 nan 8.250 nan 0.000 0.446 160 R N 0.952 121.561 120.500 0.180 0.000 2.377 160 R HA 0.024 4.369 4.340 0.009 0.000 0.207 160 R C 2.182 178.552 176.300 0.117 0.000 1.075 160 R CA 1.878 58.054 56.100 0.127 0.000 1.035 160 R CB -0.688 29.644 30.300 0.052 0.000 0.857 160 R HN 0.599 nan 8.270 nan 0.000 0.475 161 K N -1.666 118.844 120.400 0.183 0.000 2.373 161 K HA 0.366 4.691 4.320 0.009 0.000 0.200 161 K C -0.950 175.289 176.600 -0.601 0.000 1.054 161 K CA 0.178 56.378 56.287 -0.144 0.000 1.065 161 K CB 0.463 32.913 32.500 -0.083 0.000 0.886 161 K HN 0.421 nan 8.250 nan 0.000 0.546 162 F N -0.377 119.608 119.950 0.058 0.000 2.588 162 F HA 0.291 4.823 4.527 0.009 0.000 0.314 162 F C 0.594 176.354 175.800 -0.067 0.000 1.069 162 F CA -1.357 56.492 58.000 -0.252 0.000 0.931 162 F CB 1.471 39.908 39.000 -0.938 0.000 1.260 162 F HN -0.244 nan 8.300 nan 0.000 0.465 163 T N -1.870 112.721 114.554 0.063 0.000 2.828 163 T HA 0.172 4.528 4.350 0.009 0.000 0.290 163 T C 0.827 175.653 174.700 0.210 0.000 1.019 163 T CA -0.541 61.619 62.100 0.101 0.000 1.031 163 T CB 0.696 69.568 68.868 0.007 0.000 1.001 163 T HN 0.498 nan 8.240 nan 0.000 0.531 164 N N 0.539 119.360 118.700 0.201 0.000 2.069 164 N HA -0.104 4.641 4.740 0.009 0.000 0.191 164 N C 1.719 177.316 175.510 0.144 0.000 1.031 164 N CA 1.269 54.448 53.050 0.214 0.000 0.852 164 N CB -0.376 38.176 38.487 0.108 0.000 1.018 164 N HN 0.670 nan 8.380 nan 0.000 0.423 165 K N 1.072 121.503 120.400 0.051 0.000 2.063 165 K HA -0.124 4.202 4.320 0.009 0.000 0.208 165 K C 1.585 178.179 176.600 -0.009 0.000 1.048 165 K CA 1.216 57.504 56.287 0.000 0.000 0.928 165 K CB -0.012 32.456 32.500 -0.053 0.000 0.713 165 K HN 0.323 nan 8.250 nan 0.000 0.442 166 E N -0.743 119.437 120.200 -0.033 0.000 2.058 166 E HA -0.218 4.137 4.350 0.009 0.000 0.194 166 E C 1.884 178.373 176.600 -0.183 0.000 0.997 166 E CA 1.637 57.959 56.400 -0.128 0.000 0.801 166 E CB -0.177 29.430 29.700 -0.155 0.000 0.746 166 E HN 0.453 nan 8.360 nan 0.000 0.450 167 W N 0.695 121.965 121.300 -0.050 0.000 2.381 167 W HA -0.172 4.494 4.660 0.009 0.000 0.301 167 W C 3.022 179.484 176.519 -0.096 0.000 1.205 167 W CA 1.240 58.521 57.345 -0.107 0.000 1.285 167 W CB -0.404 29.018 29.460 -0.064 0.000 1.133 167 W HN 0.178 nan 8.180 nan 0.000 0.521 168 E N 0.223 120.523 120.200 0.166 0.000 2.070 168 E HA -0.259 4.096 4.350 0.009 0.000 0.197 168 E C 1.553 178.153 176.600 -0.001 0.000 1.004 168 E CA 2.517 58.952 56.400 0.058 0.000 0.805 168 E CB -1.573 28.140 29.700 0.021 0.000 0.744 168 E HN 0.320 nan 8.360 nan 0.000 0.451 169 T N 0.275 114.816 114.554 -0.021 0.000 2.720 169 T HA -0.051 4.305 4.350 0.009 0.000 0.268 169 T C 2.123 176.839 174.700 0.026 0.000 1.037 169 T CA 1.296 63.368 62.100 -0.047 0.000 1.144 169 T CB -0.286 68.563 68.868 -0.032 0.000 0.864 169 T HN 0.432 nan 8.240 nan 0.000 0.444 170 I N 0.547 121.129 120.570 0.020 0.000 2.202 170 I HA -0.106 4.069 4.170 0.009 0.000 0.242 170 I C 2.433 178.664 176.117 0.189 0.000 1.091 170 I CA 1.247 62.582 61.300 0.058 0.000 1.368 170 I CB -0.168 37.715 38.000 -0.196 0.000 1.058 170 I HN 0.066 nan 8.210 nan 0.000 0.410 171 R N 0.396 120.976 120.500 0.134 0.000 2.319 171 R HA 0.015 4.361 4.340 0.009 0.000 0.204 171 R C 2.054 178.387 176.300 0.056 0.000 0.954 171 R CA 0.810 56.996 56.100 0.142 0.000 1.066 171 R CB -0.241 30.127 30.300 0.113 0.000 0.991 171 R HN 0.416 nan 8.270 nan 0.000 0.486 172 S N 0.050 115.705 115.700 -0.076 0.000 2.555 172 S HA -0.011 4.464 4.470 0.009 0.000 0.230 172 S C 0.360 174.708 174.600 -0.420 0.000 0.978 172 S CA 0.259 58.275 58.200 -0.307 0.000 0.934 172 S CB -0.142 62.760 63.200 -0.497 0.000 0.766 172 S HN 0.078 nan 8.310 nan 0.000 0.533 173 F N 1.031 121.006 119.950 0.042 0.000 2.436 173 F HA 0.669 5.201 4.527 0.009 0.000 0.340 173 F C 1.435 177.271 175.800 0.059 0.000 1.113 173 F CA -0.627 57.404 58.000 0.051 0.000 1.022 173 F CB 1.370 40.408 39.000 0.063 0.000 1.128 173 F HN 0.034 nan 8.300 nan 0.000 0.466 174 K N 1.053 121.581 120.400 0.213 0.000 2.211 174 K HA -0.098 4.228 4.320 0.009 0.000 0.203 174 K C 0.502 177.189 176.600 0.144 0.000 1.050 174 K CA 1.442 57.812 56.287 0.138 0.000 0.945 174 K CB -0.399 32.158 32.500 0.096 0.000 0.732 174 K HN 0.661 nan 8.250 nan 0.000 0.451 175 D N 0.428 120.939 120.400 0.185 0.000 2.317 175 D HA 0.082 4.728 4.640 0.009 0.000 0.252 175 D C 0.199 176.586 176.300 0.145 0.000 1.174 175 D CA -0.112 53.981 54.000 0.154 0.000 0.866 175 D CB 1.130 42.037 40.800 0.177 0.000 1.127 175 D HN 0.408 nan 8.370 nan 0.000 0.467 176 E N 2.393 122.623 120.200 0.050 0.000 2.333 176 E HA -0.148 4.207 4.350 0.009 0.000 0.198 176 E C 1.211 177.799 176.600 -0.020 0.000 1.007 176 E CA 0.796 57.185 56.400 -0.018 0.000 0.845 176 E CB 0.191 29.788 29.700 -0.172 0.000 0.766 176 E HN 0.678 nan 8.360 nan 0.000 0.507 177 W N 0.379 121.716 121.300 0.062 0.000 2.407 177 W HA -0.129 4.536 4.660 0.009 0.000 0.305 177 W C 2.515 179.048 176.519 0.024 0.000 1.196 177 W CA 0.965 58.342 57.345 0.054 0.000 1.311 177 W CB -0.169 29.323 29.460 0.053 0.000 1.135 177 W HN -0.009 nan 8.180 nan 0.000 0.514 178 T N 0.260 114.946 114.554 0.220 0.000 2.684 178 T HA -0.278 4.077 4.350 0.009 0.000 0.267 178 T C 1.554 176.216 174.700 -0.065 0.000 1.036 178 T CA 1.667 63.732 62.100 -0.059 0.000 1.148 178 T CB -0.493 68.231 68.868 -0.240 0.000 0.863 178 T HN 0.233 nan 8.240 nan 0.000 0.436 179 Q N 0.027 119.902 119.800 0.127 0.000 2.045 179 Q HA -0.122 4.224 4.340 0.009 0.000 0.206 179 Q C 2.334 178.524 176.000 0.316 0.000 0.991 179 Q CA 1.179 57.140 55.803 0.264 0.000 0.851 179 Q CB -0.365 28.617 28.738 0.406 0.000 0.911 179 Q HN 0.268 nan 8.270 nan 0.000 0.418 180 L N 1.352 122.770 121.223 0.324 0.000 2.012 180 L HA -0.215 4.130 4.340 0.009 0.000 0.210 180 L C 1.769 178.800 176.870 0.270 0.000 1.073 180 L CA 1.851 56.856 54.840 0.275 0.000 0.748 180 L CB -0.905 41.291 42.059 0.228 0.000 0.891 180 L HN 0.197 nan 8.230 nan 0.000 0.431 181 D N -1.128 119.424 120.400 0.253 0.000 2.127 181 D HA -0.283 4.362 4.640 0.009 0.000 0.190 181 D C 2.236 178.543 176.300 0.013 0.000 1.000 181 D CA 1.609 55.703 54.000 0.157 0.000 0.839 181 D CB -0.079 40.735 40.800 0.023 0.000 0.955 181 D HN 0.201 nan 8.370 nan 0.000 0.446 182 M N -0.571 118.980 119.600 -0.081 0.000 2.159 182 M HA -0.094 4.391 4.480 0.009 0.000 0.263 182 M C 1.863 178.037 176.300 -0.209 0.000 1.063 182 M CA 0.915 56.121 55.300 -0.156 0.000 1.110 182 M CB -0.364 32.188 32.600 -0.080 0.000 1.374 182 M HN 0.084 nan 8.290 nan 0.000 0.411 183 F N -0.809 118.963 119.950 -0.298 0.000 2.113 183 F HA -0.246 4.286 4.527 0.009 0.000 0.297 183 F C 1.734 177.355 175.800 -0.299 0.000 1.103 183 F CA 1.708 59.418 58.000 -0.483 0.000 1.248 183 F CB -0.619 38.154 39.000 -0.378 0.000 0.999 183 F HN 0.124 nan 8.300 nan 0.000 0.475 184 Y N 0.055 120.440 120.300 0.142 0.000 2.333 184 Y HA -0.194 4.361 4.550 0.009 0.000 0.290 184 Y C 2.710 178.516 175.900 -0.157 0.000 1.144 184 Y CA 1.220 59.370 58.100 0.083 0.000 1.228 184 Y CB -0.363 38.210 38.460 0.187 0.000 0.985 184 Y HN 0.074 nan 8.280 nan 0.000 0.542 185 R N 0.743 121.059 120.500 -0.307 0.000 2.057 185 R HA -0.169 4.176 4.340 0.009 0.000 0.229 185 R C 1.939 177.864 176.300 -0.625 0.000 1.136 185 R CA 1.839 57.388 56.100 -0.919 0.000 0.952 185 R CB -0.452 29.261 30.300 -0.978 0.000 0.848 185 R HN 0.332 nan 8.270 nan 0.000 0.430 186 N N -0.291 118.115 118.700 -0.491 0.000 2.166 186 N HA -0.222 4.523 4.740 0.009 0.000 0.186 186 N C 1.578 176.991 175.510 -0.161 0.000 1.019 186 N CA 1.324 54.139 53.050 -0.392 0.000 0.856 186 N CB -0.206 37.976 38.487 -0.508 0.000 0.993 186 N HN 0.400 nan 8.380 nan 0.000 0.426 187 W N 1.742 122.834 121.300 -0.347 0.000 2.355 187 W HA -0.147 4.518 4.660 0.008 0.000 0.309 187 W C 2.035 178.528 176.519 -0.043 0.000 1.206 187 W CA 1.733 59.032 57.345 -0.077 0.000 1.284 187 W CB -0.610 28.757 29.460 -0.155 0.000 1.145 187 W HN 0.119 nan 8.180 nan 0.000 0.502 188 A N 1.073 124.005 122.820 0.186 0.000 1.902 188 A HA -0.193 4.133 4.320 0.009 0.000 0.217 188 A C 2.247 179.830 177.584 -0.002 0.000 1.181 188 A CA 1.790 53.961 52.037 0.223 0.000 0.623 188 A CB -1.188 18.115 19.000 0.504 0.000 0.818 188 A HN 0.374 nan 8.150 nan 0.000 0.443 189 L N -0.672 120.410 121.223 -0.234 0.000 2.042 189 L HA -0.246 4.100 4.340 0.009 0.000 0.210 189 L C 2.629 179.156 176.870 -0.571 0.000 1.076 189 L CA 1.858 56.295 54.840 -0.672 0.000 0.749 189 L CB -0.368 40.727 42.059 -1.607 0.000 0.893 189 L HN 0.380 nan 8.230 nan 0.000 0.432 190 K N -0.669 119.483 120.400 -0.413 0.000 2.057 190 K HA -0.145 4.180 4.320 0.009 0.000 0.206 190 K C 2.079 178.562 176.600 -0.195 0.000 1.050 190 K CA 0.939 57.127 56.287 -0.164 0.000 0.935 190 K CB -0.071 32.230 32.500 -0.332 0.000 0.715 190 K HN 0.189 nan 8.250 nan 0.000 0.439 191 E N 0.776 120.765 120.200 -0.352 0.000 2.077 191 E HA -0.149 4.206 4.350 0.009 0.000 0.193 191 E C 2.152 178.727 176.600 -0.042 0.000 0.989 191 E CA 1.579 57.846 56.400 -0.222 0.000 0.800 191 E CB -0.252 29.347 29.700 -0.168 0.000 0.746 191 E HN 0.314 nan 8.360 nan 0.000 0.452 192 S N 0.691 116.420 115.700 0.049 0.000 2.370 192 S HA -0.190 4.285 4.470 0.009 0.000 0.226 192 S C 2.060 176.731 174.600 0.119 0.000 1.033 192 S CA 1.209 59.489 58.200 0.133 0.000 1.011 192 S CB -0.818 62.534 63.200 0.253 0.000 0.852 192 S HN 0.306 nan 8.310 nan 0.000 0.457 193 F N 2.384 122.348 119.950 0.023 0.000 2.113 193 F HA 0.020 4.553 4.527 0.009 0.000 0.297 193 F C 2.090 177.691 175.800 -0.333 0.000 1.103 193 F CA 1.097 58.980 58.000 -0.196 0.000 1.248 193 F CB -0.301 38.602 39.000 -0.162 0.000 0.999 193 F HN 0.071 nan 8.300 nan 0.000 0.475 194 I N 1.014 121.459 120.570 -0.209 0.000 2.264 194 I HA -0.284 3.892 4.170 0.009 0.000 0.248 194 I C 2.189 178.134 176.117 -0.286 0.000 1.111 194 I CA 1.614 62.706 61.300 -0.346 0.000 1.382 194 I CB -1.193 36.679 38.000 -0.214 0.000 1.060 194 I HN 0.271 nan 8.210 nan 0.000 0.418 195 K N 0.239 120.533 120.400 -0.176 0.000 2.167 195 K HA 0.013 4.339 4.320 0.009 0.000 0.203 195 K C 2.206 178.723 176.600 -0.139 0.000 1.052 195 K CA 1.059 57.276 56.287 -0.117 0.000 0.956 195 K CB -0.082 32.391 32.500 -0.046 0.000 0.735 195 K HN 0.235 nan 8.250 nan 0.000 0.451 196 A N 2.258 124.985 122.820 -0.156 0.000 1.865 196 A HA -0.183 4.142 4.320 0.009 0.000 0.217 196 A C 2.181 179.686 177.584 -0.132 0.000 1.191 196 A CA 1.836 53.821 52.037 -0.087 0.000 0.623 196 A CB -0.815 18.228 19.000 0.071 0.000 0.826 196 A HN 0.473 nan 8.150 nan 0.000 0.444 197 I N -3.805 116.570 120.570 -0.325 0.000 3.111 197 I HA 0.334 4.509 4.170 0.009 0.000 0.272 197 I C 1.344 177.347 176.117 -0.190 0.000 1.268 197 I CA 0.922 62.055 61.300 -0.277 0.000 1.467 197 I CB -0.457 37.249 38.000 -0.491 0.000 1.087 197 I HN 0.487 nan 8.210 nan 0.000 0.467 198 G N 1.687 110.377 108.800 -0.184 0.000 2.143 198 G HA2 -0.291 3.674 3.960 0.009 0.000 0.248 198 G HA3 -0.291 3.674 3.960 0.009 0.000 0.248 198 G C 0.774 175.628 174.900 -0.077 0.000 0.991 198 G CA 0.653 45.685 45.100 -0.114 0.000 0.689 198 G HN 0.690 nan 8.290 nan 0.000 0.522 199 V N -2.722 117.137 119.914 -0.092 0.000 2.535 199 V HA 0.597 4.722 4.120 0.009 0.000 0.246 199 V C 1.817 177.925 176.094 0.023 0.000 1.045 199 V CA 1.806 64.096 62.300 -0.016 0.000 1.058 199 V CB -0.331 31.510 31.823 0.029 0.000 0.689 199 V HN 2.383 nan 8.190 nan 0.000 0.461 200 G N -0.254 108.552 108.800 0.011 0.000 2.396 200 G HA2 -0.146 3.819 3.960 0.009 0.000 0.254 200 G HA3 -0.146 3.819 3.960 0.009 0.000 0.254 200 G C -0.115 174.830 174.900 0.075 0.000 1.248 200 G CA -0.258 44.869 45.100 0.046 0.000 1.033 200 G HN 0.380 nan 8.290 nan 0.000 0.502 201 L N 1.282 122.562 121.223 0.096 0.000 2.362 201 L HA 0.160 4.505 4.340 0.009 0.000 0.219 201 L C 2.680 179.623 176.870 0.122 0.000 1.134 201 L CA 1.290 56.199 54.840 0.116 0.000 0.807 201 L CB -0.278 41.859 42.059 0.131 0.000 0.927 201 L HN 0.777 nan 8.230 nan 0.000 0.447 202 G N -0.784 108.088 108.800 0.119 0.000 3.295 202 G HA2 -0.078 3.887 3.960 0.009 0.000 0.231 202 G HA3 -0.078 3.887 3.960 0.009 0.000 0.231 202 G C -0.189 174.792 174.900 0.135 0.000 1.277 202 G CA -0.223 44.940 45.100 0.106 0.000 1.013 202 G HN 0.134 nan 8.290 nan 0.000 0.509 203 F N 1.299 121.247 119.950 -0.004 0.000 2.403 203 F HA 0.533 5.065 4.527 0.009 0.000 0.355 203 F C 0.435 176.212 175.800 -0.039 0.000 1.119 203 F CA -1.198 56.795 58.000 -0.012 0.000 1.007 203 F CB 0.871 39.871 39.000 0.001 0.000 1.194 203 F HN 0.120 nan 8.300 nan 0.000 0.443 204 E N 6.035 126.002 120.200 -0.388 0.000 2.463 204 E HA 0.106 4.461 4.350 0.009 0.000 0.248 204 E C 0.465 176.964 176.600 -0.167 0.000 1.106 204 E CA 0.018 56.275 56.400 -0.239 0.000 0.946 204 E CB -0.160 29.387 29.700 -0.256 0.000 0.971 204 E HN 0.799 nan 8.360 nan 0.000 0.478 205 L N 1.798 122.987 121.223 -0.056 0.000 2.275 205 L HA -0.105 4.241 4.340 0.009 0.000 0.215 205 L C 2.729 179.487 176.870 -0.187 0.000 1.119 205 L CA 1.852 56.640 54.840 -0.087 0.000 0.790 205 L CB -0.301 41.594 42.059 -0.273 0.000 0.919 205 L HN 0.789 nan 8.230 nan 0.000 0.443 206 Q N -0.067 119.630 119.800 -0.172 0.000 2.364 206 Q HA -0.164 4.181 4.340 0.009 0.000 0.209 206 Q C 2.185 178.106 176.000 -0.132 0.000 0.977 206 Q CA 1.062 56.777 55.803 -0.146 0.000 0.885 206 Q CB 0.049 28.737 28.738 -0.083 0.000 0.941 206 Q HN 0.398 nan 8.270 nan 0.000 0.464 207 R N -0.537 119.875 120.500 -0.147 0.000 2.152 207 R HA -0.019 4.326 4.340 0.009 0.000 0.232 207 R C 0.038 176.259 176.300 -0.132 0.000 1.117 207 R CA 0.521 56.536 56.100 -0.142 0.000 0.981 207 R CB -0.096 30.070 30.300 -0.222 0.000 0.870 207 R HN 0.221 nan 8.270 nan 0.000 0.451 208 L N 1.320 122.450 121.223 -0.154 0.000 2.275 208 L HA 0.256 4.602 4.340 0.009 0.000 0.288 208 L C -0.251 176.451 176.870 -0.280 0.000 1.046 208 L CA -0.349 54.306 54.840 -0.307 0.000 0.805 208 L CB 1.422 43.272 42.059 -0.348 0.000 1.193 208 L HN 0.038 nan 8.230 nan 0.000 0.426 209 E N 3.263 123.269 120.200 -0.323 0.000 2.191 209 E HA 0.448 4.803 4.350 0.009 0.000 0.263 209 E C -1.526 174.889 176.600 -0.310 0.000 0.881 209 E CA -0.609 55.670 56.400 -0.202 0.000 0.757 209 E CB 1.208 30.830 29.700 -0.130 0.000 1.147 209 E HN 0.280 nan 8.360 nan 0.000 0.414 210 F N 2.225 122.110 119.950 -0.107 0.000 2.422 210 F HA 0.285 4.818 4.527 0.009 0.000 0.333 210 F C 0.110 175.883 175.800 -0.045 0.000 1.095 210 F CA -0.666 57.268 58.000 -0.110 0.000 1.038 210 F CB 1.344 40.214 39.000 -0.218 0.000 1.156 210 F HN 0.366 nan 8.300 nan 0.000 0.483 211 D N 3.800 124.316 120.400 0.192 0.000 2.456 211 D HA 0.254 4.899 4.640 0.009 0.000 0.219 211 D C -0.554 175.820 176.300 0.124 0.000 1.126 211 D CA -0.301 53.777 54.000 0.130 0.000 0.890 211 D CB 0.887 41.783 40.800 0.159 0.000 1.025 211 D HN 0.142 nan 8.370 nan 0.000 0.511 212 L N 2.140 123.406 121.223 0.072 0.000 2.456 212 L HA 0.181 4.526 4.340 0.009 0.000 0.277 212 L C 0.611 177.508 176.870 0.046 0.000 1.124 212 L CA 0.322 55.184 54.840 0.037 0.000 0.880 212 L CB 0.418 42.463 42.059 -0.022 0.000 1.192 212 L HN 0.222 nan 8.230 nan 0.000 0.463 213 S N 5.792 121.528 115.700 0.059 0.000 2.649 213 S HA 0.697 5.172 4.470 0.009 0.000 0.274 213 S C -2.910 171.718 174.600 0.047 0.000 1.176 213 S CA -1.085 57.149 58.200 0.055 0.000 0.988 213 S CB 1.855 65.105 63.200 0.083 0.000 1.071 213 S HN 0.292 nan 8.310 nan 0.000 0.478 214 P HA 0.349 nan 4.420 nan 0.000 0.279 214 P C 0.977 178.229 177.300 -0.079 0.000 1.252 214 P CA -0.797 62.270 63.100 -0.055 0.000 0.811 214 P CB 0.890 32.532 31.700 -0.098 0.000 1.035 215 L N 0.043 121.265 121.223 -0.002 0.000 2.017 215 L HA -0.101 4.244 4.340 0.009 0.000 0.208 215 L C 1.342 178.200 176.870 -0.021 0.000 1.073 215 L CA 1.497 56.370 54.840 0.054 0.000 0.745 215 L CB -0.824 41.361 42.059 0.211 0.000 0.894 215 L HN 0.469 nan 8.230 nan 0.000 0.432 216 N N 0.682 119.360 118.700 -0.036 0.000 2.426 216 N HA 0.319 5.064 4.740 0.009 0.000 0.257 216 N C -1.145 174.276 175.510 -0.148 0.000 1.002 216 N CA -0.071 52.944 53.050 -0.059 0.000 0.942 216 N CB 0.581 39.069 38.487 0.002 0.000 1.112 216 N HN 0.048 nan 8.380 nan 0.000 0.499 217 L N 2.329 123.470 121.223 -0.137 0.000 2.296 217 L HA 0.436 4.782 4.340 0.009 0.000 0.286 217 L C -0.249 176.671 176.870 0.083 0.000 1.023 217 L CA -1.094 53.643 54.840 -0.172 0.000 0.812 217 L CB 1.313 43.322 42.059 -0.082 0.000 1.223 217 L HN 0.415 nan 8.230 nan 0.000 0.421 218 D N 2.569 123.113 120.400 0.239 0.000 2.283 218 D HA 0.423 5.068 4.640 0.009 0.000 0.248 218 D C 0.022 176.446 176.300 0.206 0.000 1.072 218 D CA -0.217 53.903 54.000 0.199 0.000 0.929 218 D CB 1.506 42.418 40.800 0.187 0.000 1.182 218 D HN 0.118 nan 8.370 nan 0.000 0.433 219 I N 0.195 120.824 120.570 0.099 0.000 2.638 219 I HA 0.324 4.499 4.170 0.009 0.000 0.286 219 I C 1.551 177.692 176.117 0.040 0.000 1.088 219 I CA 0.276 61.610 61.300 0.056 0.000 1.397 219 I CB 0.708 38.713 38.000 0.008 0.000 1.414 219 I HN 0.617 nan 8.210 nan 0.000 0.566 220 G N 3.217 112.028 108.800 0.019 0.000 2.142 220 G HA2 -0.209 3.756 3.960 0.009 0.000 0.225 220 G HA3 -0.209 3.756 3.960 0.009 0.000 0.225 220 G C -0.127 174.751 174.900 -0.038 0.000 1.015 220 G CA -0.107 44.993 45.100 0.000 0.000 0.716 220 G HN 0.676 nan 8.290 nan 0.000 0.508 221 Q N -0.811 118.941 119.800 -0.081 0.000 2.320 221 Q HA 0.533 4.878 4.340 0.009 0.000 0.272 221 Q C -1.010 174.788 176.000 -0.338 0.000 1.023 221 Q CA -0.792 54.861 55.803 -0.250 0.000 0.855 221 Q CB 2.594 31.102 28.738 -0.383 0.000 1.367 221 Q HN 0.345 nan 8.270 nan 0.000 0.406 222 V N 3.639 123.358 119.914 -0.325 0.000 2.370 222 V HA 0.382 4.507 4.120 0.009 0.000 0.279 222 V C -1.082 174.836 176.094 -0.293 0.000 1.029 222 V CA -0.497 61.680 62.300 -0.205 0.000 0.870 222 V CB 0.455 32.227 31.823 -0.086 0.000 0.984 222 V HN 0.613 nan 8.190 nan 0.000 0.451 223 Y N 2.688 123.028 120.300 0.067 0.000 2.328 223 Y HA 0.354 4.909 4.550 0.009 0.000 0.337 223 Y C 1.090 177.057 175.900 0.112 0.000 1.008 223 Y CA -0.591 57.563 58.100 0.091 0.000 1.129 223 Y CB 1.718 40.246 38.460 0.113 0.000 1.185 223 Y HN 0.446 nan 8.280 nan 0.000 0.476 224 K N 0.759 121.298 120.400 0.232 0.000 2.414 224 K HA 0.192 4.517 4.320 0.009 0.000 0.204 224 K C 1.223 177.953 176.600 0.216 0.000 1.026 224 K CA 0.623 57.028 56.287 0.196 0.000 1.108 224 K CB 0.607 33.177 32.500 0.118 0.000 0.855 224 K HN 0.833 nan 8.250 nan 0.000 0.517 225 E N 0.632 120.974 120.200 0.237 0.000 2.340 225 E HA 0.043 4.398 4.350 0.009 0.000 0.194 225 E C 1.001 177.723 176.600 0.204 0.000 0.996 225 E CA 0.544 57.063 56.400 0.198 0.000 0.869 225 E CB -0.239 29.570 29.700 0.180 0.000 0.835 225 E HN 0.347 nan 8.360 nan 0.000 0.493 226 T N 2.398 117.094 114.554 0.237 0.000 2.784 226 T HA 0.323 4.678 4.350 0.009 0.000 0.291 226 T C 0.235 175.109 174.700 0.290 0.000 0.942 226 T CA -0.104 62.134 62.100 0.230 0.000 1.161 226 T CB -0.063 68.922 68.868 0.196 0.000 0.885 226 T HN 0.517 nan 8.240 nan 0.000 0.534 227 R N 2.583 123.222 120.500 0.232 0.000 2.598 227 R HA 0.771 5.116 4.340 0.009 0.000 0.279 227 R C -0.902 175.431 176.300 0.055 0.000 0.984 227 R CA -1.169 55.040 56.100 0.183 0.000 0.999 227 R CB 0.861 31.216 30.300 0.092 0.000 1.114 227 R HN 0.349 nan 8.270 nan 0.000 0.493 228 L N 1.629 122.769 121.223 -0.138 0.000 2.325 228 L HA 0.534 4.880 4.340 0.009 0.000 0.278 228 L C -1.563 174.984 176.870 -0.538 0.000 1.023 228 L CA -0.669 53.846 54.840 -0.542 0.000 0.811 228 L CB 1.251 42.909 42.059 -0.668 0.000 1.249 228 L HN 0.636 nan 8.230 nan 0.000 0.431 229 F N 5.546 125.225 119.950 -0.452 0.000 2.427 229 F HA 0.464 4.996 4.527 0.009 0.000 0.348 229 F C -0.474 175.111 175.800 -0.358 0.000 1.125 229 F CA -0.681 57.143 58.000 -0.293 0.000 0.989 229 F CB 1.699 40.577 39.000 -0.203 0.000 1.165 229 F HN 0.313 nan 8.300 nan 0.000 0.442 230 L N 5.231 126.348 121.223 -0.176 0.000 2.265 230 L HA 0.399 4.745 4.340 0.009 0.000 0.288 230 L C 0.211 177.054 176.870 -0.045 0.000 1.058 230 L CA -0.291 54.453 54.840 -0.161 0.000 0.809 230 L CB 0.203 42.174 42.059 -0.147 0.000 1.179 230 L HN 0.630 nan 8.230 nan 0.000 0.429 231 D N 4.593 124.963 120.400 -0.051 0.000 2.701 231 D HA -0.233 4.413 4.640 0.009 0.000 0.235 231 D C 1.150 177.455 176.300 0.008 0.000 1.155 231 D CA 1.209 55.191 54.000 -0.030 0.000 0.649 231 D CB -1.115 39.670 40.800 -0.025 0.000 1.050 231 D HN 1.212 nan 8.370 nan 0.000 0.425 232 G N -1.157 107.666 108.800 0.037 0.000 2.245 232 G HA2 -0.371 3.594 3.960 0.009 0.000 0.264 232 G HA3 -0.371 3.594 3.960 0.009 0.000 0.264 232 G C 0.208 175.234 174.900 0.209 0.000 0.985 232 G CA 0.670 45.814 45.100 0.074 0.000 0.625 232 G HN 0.499 nan 8.290 nan 0.000 0.536 233 E N 0.388 120.686 120.200 0.163 0.000 2.197 233 E HA 0.500 4.856 4.350 0.009 0.000 0.281 233 E C 0.168 176.783 176.600 0.025 0.000 0.995 233 E CA -0.330 56.152 56.400 0.137 0.000 0.808 233 E CB 1.773 31.506 29.700 0.056 0.000 1.093 233 E HN 0.558 nan 8.360 nan 0.000 0.394 234 E N 1.945 122.037 120.200 -0.180 0.000 2.415 234 E HA -0.078 4.277 4.350 0.009 0.000 0.263 234 E C -0.279 176.136 176.600 -0.308 0.000 0.995 234 E CA -0.018 55.935 56.400 -0.746 0.000 0.915 234 E CB 0.474 29.679 29.700 -0.825 0.000 0.951 234 E HN 0.314 nan 8.360 nan 0.000 0.449 235 E N 4.622 124.664 120.200 -0.264 0.000 1.892 235 E HA 0.007 4.362 4.350 0.009 0.000 0.271 235 E C 0.090 176.747 176.600 0.094 0.000 1.146 235 E CA 0.066 56.475 56.400 0.014 0.000 1.096 235 E CB 0.492 30.237 29.700 0.074 0.000 1.155 235 E HN 0.476 nan 8.360 nan 0.000 0.458 236 K N 0.126 120.537 120.400 0.018 0.000 2.283 236 K HA -0.091 4.235 4.320 0.009 0.000 0.202 236 K C 1.217 177.846 176.600 0.047 0.000 1.048 236 K CA 0.591 56.888 56.287 0.016 0.000 0.948 236 K CB 0.394 32.883 32.500 -0.018 0.000 0.742 236 K HN 0.028 nan 8.250 nan 0.000 0.458 237 E N -0.594 119.642 120.200 0.060 0.000 2.485 237 E HA -0.063 4.293 4.350 0.009 0.000 0.194 237 E C -0.918 175.526 176.600 -0.259 0.000 1.098 237 E CA 0.311 56.657 56.400 -0.089 0.000 0.878 237 E CB -0.234 29.385 29.700 -0.135 0.000 0.939 237 E HN 0.257 nan 8.360 nan 0.000 0.503 238 W N -0.151 121.134 121.300 -0.024 0.000 2.683 238 W HA 0.673 5.338 4.660 0.009 0.000 0.329 238 W C -0.124 176.324 176.519 -0.120 0.000 1.037 238 W CA -0.762 56.524 57.345 -0.098 0.000 1.232 238 W CB 1.403 30.872 29.460 0.015 0.000 1.390 238 W HN 0.019 nan 8.180 nan 0.000 0.465 239 A N 3.308 126.096 122.820 -0.054 0.000 2.312 239 A HA 0.905 5.231 4.320 0.009 0.000 0.328 239 A C -1.671 175.784 177.584 -0.214 0.000 1.158 239 A CA -0.466 51.565 52.037 -0.010 0.000 0.821 239 A CB 0.603 19.588 19.000 -0.025 0.000 1.170 239 A HN 0.499 nan 8.150 nan 0.000 0.490 240 F N 0.380 120.466 119.950 0.227 0.000 2.518 240 F HA 0.388 4.920 4.527 0.009 0.000 0.323 240 F C 0.224 176.123 175.800 0.165 0.000 1.129 240 F CA -0.157 57.977 58.000 0.222 0.000 0.920 240 F CB 2.384 41.541 39.000 0.262 0.000 1.160 240 F HN 0.587 nan 8.300 nan 0.000 0.440 241 E N 3.128 123.485 120.200 0.262 0.000 2.113 241 E HA 0.334 4.689 4.350 0.009 0.000 0.273 241 E C -1.084 175.605 176.600 0.148 0.000 0.924 241 E CA -0.665 55.840 56.400 0.175 0.000 0.764 241 E CB 1.602 31.355 29.700 0.089 0.000 1.104 241 E HN 0.586 nan 8.360 nan 0.000 0.406 242 E N 1.704 121.996 120.200 0.154 0.000 2.171 242 E HA 0.434 4.789 4.350 0.009 0.000 0.271 242 E C -0.929 175.677 176.600 0.011 0.000 0.916 242 E CA -0.630 55.769 56.400 -0.002 0.000 0.774 242 E CB 1.791 31.679 29.700 0.313 0.000 1.128 242 E HN 0.442 nan 8.360 nan 0.000 0.403 243 S N 2.222 117.766 115.700 -0.259 0.000 2.607 243 S HA 0.500 4.976 4.470 0.009 0.000 0.273 243 S C -0.785 173.686 174.600 -0.215 0.000 1.148 243 S CA -1.251 56.904 58.200 -0.075 0.000 0.833 243 S CB 1.587 64.798 63.200 0.018 0.000 1.130 243 S HN 0.312 nan 8.310 nan 0.000 0.470 244 K N 1.580 121.960 120.400 -0.034 0.000 2.367 244 K HA 0.384 4.709 4.320 0.009 0.000 0.263 244 K C 0.957 177.499 176.600 -0.096 0.000 1.000 244 K CA -0.502 55.765 56.287 -0.034 0.000 0.891 244 K CB 1.064 33.600 32.500 0.060 0.000 1.117 244 K HN 0.731 nan 8.250 nan 0.000 0.443 245 I N -0.482 119.959 120.570 -0.216 0.000 2.546 245 I HA -0.091 4.084 4.170 0.009 0.000 0.255 245 I C 0.139 176.120 176.117 -0.227 0.000 1.163 245 I CA 0.992 62.115 61.300 -0.295 0.000 1.457 245 I CB -0.007 37.637 38.000 -0.593 0.000 1.092 245 I HN 0.502 nan 8.210 nan 0.000 0.434 246 D N -0.832 119.479 120.400 -0.149 0.000 2.752 246 D HA 0.098 4.743 4.640 0.009 0.000 0.313 246 D C 0.356 176.590 176.300 -0.110 0.000 1.225 246 D CA -0.453 53.505 54.000 -0.071 0.000 0.976 246 D CB 1.128 41.942 40.800 0.023 0.000 1.443 246 D HN -0.177 nan 8.370 nan 0.000 0.515 247 E N -1.585 118.442 120.200 -0.289 0.000 2.333 247 E HA -0.114 4.241 4.350 0.009 0.000 0.198 247 E C 0.750 177.062 176.600 -0.480 0.000 1.007 247 E CA 1.424 57.570 56.400 -0.422 0.000 0.845 247 E CB -0.528 28.847 29.700 -0.542 0.000 0.766 247 E HN 0.453 nan 8.360 nan 0.000 0.507 248 H N -2.192 116.869 119.070 -0.016 0.000 2.885 248 H HA 0.267 4.829 4.556 0.009 0.000 0.260 248 H C 0.032 175.191 175.328 -0.282 0.000 0.985 248 H CA 0.159 56.111 56.048 -0.159 0.000 1.210 248 H CB 0.222 29.834 29.762 -0.249 0.000 1.466 248 H HN 0.363 nan 8.280 nan 0.000 0.493 249 H N -0.106 118.994 119.070 0.050 0.000 2.481 249 H HA 0.268 4.830 4.556 0.009 0.000 0.333 249 H C -1.049 174.302 175.328 0.037 0.000 1.066 249 H CA -0.631 55.432 56.048 0.024 0.000 1.209 249 H CB 1.351 31.055 29.762 -0.097 0.000 1.445 249 H HN 0.031 nan 8.280 nan 0.000 0.488 250 F N 3.341 123.324 119.950 0.055 0.000 2.425 250 F HA 0.607 5.139 4.527 0.009 0.000 0.331 250 F C -1.026 174.790 175.800 0.026 0.000 1.085 250 F CA -0.678 57.346 58.000 0.040 0.000 1.028 250 F CB 0.925 39.963 39.000 0.064 0.000 1.177 250 F HN 0.283 nan 8.300 nan 0.000 0.487 251 V N 4.536 123.954 119.914 -0.827 0.000 2.638 251 V HA 0.754 4.880 4.120 0.009 0.000 0.306 251 V C -0.778 174.918 176.094 -0.664 0.000 1.052 251 V CA -0.717 61.282 62.300 -0.502 0.000 0.885 251 V CB 1.565 33.102 31.823 -0.477 0.000 0.999 251 V HN 1.025 nan 8.190 nan 0.000 0.424 252 A N 4.391 127.127 122.820 -0.141 0.000 2.318 252 A HA 0.881 5.207 4.320 0.009 0.000 0.324 252 A C -1.011 176.660 177.584 0.145 0.000 1.170 252 A CA -0.548 51.531 52.037 0.071 0.000 0.810 252 A CB 1.640 20.828 19.000 0.313 0.000 1.198 252 A HN 0.684 nan 8.150 nan 0.000 0.484 253 V N 2.188 122.208 119.914 0.176 0.000 2.378 253 V HA 0.618 4.743 4.120 0.009 0.000 0.288 253 V C 0.446 176.632 176.094 0.154 0.000 1.016 253 V CA -0.334 62.058 62.300 0.153 0.000 0.840 253 V CB 1.332 33.219 31.823 0.107 0.000 0.994 253 V HN 1.165 nan 8.190 nan 0.000 0.431 254 A N 6.700 129.605 122.820 0.141 0.000 2.290 254 A HA 0.886 5.211 4.320 0.009 0.000 0.310 254 A C -0.769 176.840 177.584 0.041 0.000 1.202 254 A CA -0.385 51.662 52.037 0.015 0.000 0.837 254 A CB 0.496 19.610 19.000 0.189 0.000 1.139 254 A HN 0.803 nan 8.150 nan 0.000 0.509 255 L N 2.683 123.859 121.223 -0.078 0.000 2.376 255 L HA 0.575 4.920 4.340 0.009 0.000 0.275 255 L C 0.119 176.716 176.870 -0.456 0.000 0.987 255 L CA -0.475 54.257 54.840 -0.180 0.000 0.828 255 L CB 1.893 43.856 42.059 -0.161 0.000 1.249 255 L HN 0.917 nan 8.230 nan 0.000 0.409 256 R N 1.785 121.799 120.500 -0.809 0.000 2.664 256 R HA 0.408 4.754 4.340 0.009 0.000 0.286 256 R C -0.586 175.356 176.300 -0.596 0.000 0.967 256 R CA -0.613 54.787 56.100 -1.166 0.000 0.933 256 R CB 2.037 31.232 30.300 -1.842 0.000 1.146 256 R HN 0.288 nan 8.270 nan 0.000 0.468 257 K N 4.758 124.876 120.400 -0.471 0.000 2.368 257 K HA 0.143 4.469 4.320 0.009 0.000 0.282 257 K C -1.782 174.659 176.600 -0.266 0.000 1.035 257 K CA -1.189 54.923 56.287 -0.290 0.000 0.973 257 K CB 0.971 33.342 32.500 -0.215 0.000 0.957 257 K HN 0.673 nan 8.250 nan 0.000 0.474 258 P HA -0.174 nan 4.420 nan 0.000 0.217 258 P C 0.418 177.643 177.300 -0.124 0.000 1.148 258 P CA 1.003 64.013 63.100 -0.151 0.000 0.828 258 P CB -0.036 31.604 31.700 -0.099 0.000 0.783 277 R N 2.128 122.577 120.500 -0.084 0.000 2.220 277 R HA 0.618 4.963 4.340 0.009 0.000 0.340 277 R C 0.223 176.447 176.300 -0.128 0.000 1.076 277 R CA 0.047 56.083 56.100 -0.107 0.000 0.920 277 R CB -0.547 29.664 30.300 -0.148 0.000 1.062 277 R HN 0.705 nan 8.270 nan 0.000 0.469 278 Q N 0.929 120.687 119.800 -0.070 0.000 2.417 278 Q HA 0.306 4.652 4.340 0.009 0.000 0.241 278 Q C -0.539 175.446 176.000 -0.025 0.000 1.008 278 Q CA -0.122 55.675 55.803 -0.011 0.000 0.901 278 Q CB 0.604 29.359 28.738 0.028 0.000 1.259 278 Q HN 0.664 nan 8.270 nan 0.000 0.489 279 F N 0.368 120.314 119.950 -0.008 0.000 2.506 279 F HA 0.051 4.583 4.527 0.009 0.000 0.351 279 F C 0.684 176.527 175.800 0.071 0.000 1.136 279 F CA 0.358 58.380 58.000 0.037 0.000 1.298 279 F CB 0.822 39.827 39.000 0.007 0.000 1.145 279 F HN 0.259 nan 8.300 nan 0.000 0.593 280 T N 4.744 119.492 114.554 0.323 0.000 2.770 280 T HA 0.433 4.789 4.350 0.009 0.000 0.283 280 T C 0.037 174.872 174.700 0.224 0.000 0.988 280 T CA -0.543 61.698 62.100 0.235 0.000 0.957 280 T CB 0.536 69.555 68.868 0.252 0.000 0.930 280 T HN 0.265 nan 8.240 nan 0.000 0.443 281 I N 4.649 125.306 120.570 0.145 0.000 2.436 281 I HA 0.200 4.375 4.170 0.009 0.000 0.289 281 I C 0.213 176.362 176.117 0.053 0.000 1.083 281 I CA -0.296 61.082 61.300 0.129 0.000 1.372 281 I CB 0.398 38.465 38.000 0.112 0.000 1.408 281 I HN 0.394 nan 8.210 nan 0.000 0.516 282 L N 6.734 127.989 121.223 0.053 0.000 2.416 282 L HA 0.383 4.728 4.340 0.009 0.000 0.262 282 L C 0.063 176.985 176.870 0.086 0.000 1.093 282 L CA -0.713 54.116 54.840 -0.018 0.000 0.801 282 L CB 1.083 43.078 42.059 -0.106 0.000 1.191 282 L HN 0.659 nan 8.230 nan 0.000 0.459 283 N N -0.777 117.961 118.700 0.064 0.000 2.890 283 N HA 0.201 4.947 4.740 0.009 0.000 0.317 283 N C 0.285 175.924 175.510 0.216 0.000 1.355 283 N CA -0.760 52.374 53.050 0.140 0.000 0.803 283 N CB 0.301 38.820 38.487 0.052 0.000 1.465 283 N HN 0.464 nan 8.380 nan 0.000 0.591 284 F N 0.731 120.733 119.950 0.087 0.000 2.102 284 F HA -0.027 4.505 4.527 0.008 0.000 0.298 284 F C 1.434 177.159 175.800 -0.125 0.000 1.105 284 F CA 1.665 59.611 58.000 -0.091 0.000 1.239 284 F CB -0.540 38.427 39.000 -0.055 0.000 0.991 284 F HN 0.425 nan 8.300 nan 0.000 0.474 285 N N 0.903 119.543 118.700 -0.100 0.000 2.205 285 N HA -0.178 4.568 4.740 0.009 0.000 0.186 285 N C 1.450 176.796 175.510 -0.275 0.000 1.015 285 N CA 1.490 54.410 53.050 -0.218 0.000 0.862 285 N CB -0.643 37.812 38.487 -0.052 0.000 0.986 285 N HN 0.436 nan 8.380 nan 0.000 0.429 286 D N 0.632 120.898 120.400 -0.223 0.000 2.097 286 D HA -0.085 4.560 4.640 0.009 0.000 0.195 286 D C 2.101 178.194 176.300 -0.344 0.000 0.989 286 D CA 0.600 54.442 54.000 -0.264 0.000 0.827 286 D CB -0.221 40.421 40.800 -0.263 0.000 0.966 286 D HN 0.258 nan 8.370 nan 0.000 0.456 287 L N 0.378 121.354 121.223 -0.411 0.000 2.042 287 L HA -0.145 4.200 4.340 0.009 0.000 0.210 287 L C 2.428 179.053 176.870 -0.409 0.000 1.076 287 L CA 0.897 55.477 54.840 -0.434 0.000 0.749 287 L CB -0.347 41.343 42.059 -0.615 0.000 0.893 287 L HN 0.045 nan 8.230 nan 0.000 0.432 288 M N -0.510 118.720 119.600 -0.616 0.000 2.556 288 M HA -0.013 4.473 4.480 0.009 0.000 0.245 288 M C 2.515 178.526 176.300 -0.481 0.000 1.128 288 M CA 0.832 55.755 55.300 -0.627 0.000 1.069 288 M CB -0.759 31.387 32.600 -0.757 0.000 1.469 288 M HN 0.366 nan 8.290 nan 0.000 0.494 289 S N 0.459 115.953 115.700 -0.344 0.000 2.392 289 S HA -0.140 4.335 4.470 0.009 0.000 0.232 289 S C 1.607 176.069 174.600 -0.231 0.000 1.041 289 S CA 1.900 59.952 58.200 -0.246 0.000 1.026 289 S CB -0.520 62.571 63.200 -0.182 0.000 0.845 289 S HN 0.453 nan 8.310 nan 0.000 0.465 290 S N 1.225 116.789 115.700 -0.227 0.000 2.593 290 S HA 0.659 5.134 4.470 0.009 0.000 0.236 290 S C 0.449 174.768 174.600 -0.468 0.000 0.991 290 S CA -0.058 58.050 58.200 -0.154 0.000 0.963 290 S CB 0.385 63.647 63.200 0.103 0.000 0.865 290 S HN 0.795 nan 8.310 nan 0.000 0.488 291 A N 1.646 123.852 122.820 -1.023 0.000 2.425 291 A HA 0.597 4.923 4.320 0.009 0.000 0.249 291 A C -0.057 176.907 177.584 -1.033 0.000 1.084 291 A CA -0.087 50.825 52.037 -1.875 0.000 0.781 291 A CB 0.305 18.425 19.000 -1.467 0.000 1.019 291 A HN 0.237 nan 8.150 nan 0.000 0.490 292 V N 3.928 123.217 119.914 -1.042 0.000 2.789 292 V HA 0.486 4.611 4.120 0.009 0.000 0.311 292 V C -2.434 173.497 176.094 -0.273 0.000 1.073 292 V CA -1.639 60.408 62.300 -0.422 0.000 0.921 292 V CB 2.092 33.798 31.823 -0.196 0.000 1.009 292 V HN 0.864 nan 8.190 nan 0.000 0.426 293 P HA 0.316 nan 4.420 nan 0.000 0.276 293 P C 0.092 177.401 177.300 0.016 0.000 1.230 293 P CA -0.165 62.901 63.100 -0.057 0.000 0.776 293 P CB 1.072 32.738 31.700 -0.056 0.000 0.888 294 M N 0.507 120.146 119.600 0.065 0.000 2.691 294 M HA 0.077 4.563 4.480 0.009 0.000 0.261 294 M C 1.030 177.363 176.300 0.055 0.000 1.227 294 M CA 0.957 56.309 55.300 0.086 0.000 1.197 294 M CB -0.708 31.970 32.600 0.130 0.000 1.294 294 M HN 0.318 nan 8.290 nan 0.000 0.508 295 T N 0.023 114.603 114.554 0.043 0.000 2.943 295 T HA 0.602 4.958 4.350 0.009 0.000 0.284 295 T C -2.630 172.082 174.700 0.021 0.000 1.015 295 T CA -1.664 60.454 62.100 0.031 0.000 1.042 295 T CB 1.552 70.437 68.868 0.029 0.000 1.055 295 T HN -0.078 nan 8.240 nan 0.000 0.500 296 P HA 0.299 nan 4.420 nan 0.000 0.279 296 P C -0.263 177.045 177.300 0.013 0.000 1.282 296 P CA -0.765 62.343 63.100 0.014 0.000 0.788 296 P CB 0.296 32.005 31.700 0.015 0.000 1.139 297 E N 0.214 120.421 120.200 0.012 0.000 2.415 297 E HA 0.097 4.452 4.350 0.009 0.000 0.263 297 E C -0.590 176.020 176.600 0.017 0.000 0.995 297 E CA 0.739 57.147 56.400 0.014 0.000 0.915 297 E CB -0.006 29.701 29.700 0.012 0.000 0.951 297 E HN 0.280 nan 8.360 nan 0.000 0.449 298 D N 4.616 125.029 120.400 0.022 0.000 2.318 298 D HA 0.216 4.861 4.640 0.009 0.000 0.233 298 D C -2.153 174.166 176.300 0.032 0.000 1.348 298 D CA -1.128 52.887 54.000 0.025 0.000 0.983 298 D CB 0.708 41.523 40.800 0.025 0.000 1.416 298 D HN 0.219 nan 8.370 nan 0.000 0.558 299 P HA 0.000 nan 4.420 nan 0.000 0.216 299 P CA 0.000 63.120 63.100 0.033 0.000 0.800 299 P CB 0.000 31.715 31.700 0.025 0.000 0.726