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 3bc2_1_A DATA FIRST_RESID 8 DATA SEQUENCE VIKNETGTIS ISQLNKNVWV HTELGXXXXX AVPSNGLVLN TSKGLVLVDS DATA SEQUENCE SWDDKLTKEL IEMVEKKFQK RVTDVIITHA HADRIGGIKT LKERGIKAHS DATA SEQUENCE TALTAELAKK NGYEEPLGDL QTVTNLKFGN MKVETFYPGK GHTEDNIVVW DATA SEQUENCE LPQYNILVGG XLVKSTSAKD LGNVADAYVN EWSTSIENVL KRYRNINAVV DATA SEQUENCE PGHGEVGDKG LLLHTLDLLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.190 176.094 0.160 0.000 1.182 8 V CA 0.000 62.395 62.300 0.159 0.000 1.235 8 V CB 0.000 31.860 31.823 0.061 0.000 1.184 9 I N 2.523 123.218 120.570 0.210 0.000 2.312 9 I HA 0.712 4.892 4.170 0.017 0.000 0.290 9 I C 0.011 176.174 176.117 0.077 0.000 1.008 9 I CA -0.245 61.117 61.300 0.104 0.000 1.226 9 I CB 1.202 39.225 38.000 0.039 0.000 1.371 9 I HN 0.471 nan 8.210 nan 0.000 0.468 10 K N 6.831 127.263 120.400 0.054 0.000 2.118 10 K HA 0.476 4.807 4.320 0.017 0.000 0.254 10 K C -0.106 176.508 176.600 0.024 0.000 0.961 10 K CA -0.595 55.719 56.287 0.046 0.000 0.876 10 K CB 0.788 33.315 32.500 0.044 0.000 1.077 10 K HN 0.706 nan 8.250 nan 0.000 0.440 11 N N 1.362 120.075 118.700 0.022 0.000 2.322 11 N HA -0.025 4.726 4.740 0.017 0.000 0.270 11 N C 0.348 175.863 175.510 0.009 0.000 1.286 11 N CA 0.196 53.252 53.050 0.009 0.000 0.948 11 N CB 0.307 38.800 38.487 0.010 0.000 1.164 11 N HN 0.846 nan 8.380 nan 0.000 0.551 12 E N -0.801 119.401 120.200 0.003 0.000 2.022 12 E HA -0.011 4.349 4.350 0.017 0.000 0.190 12 E C 0.063 176.666 176.600 0.005 0.000 0.973 12 E CA 0.726 57.128 56.400 0.003 0.000 0.816 12 E CB -0.427 29.273 29.700 -0.001 0.000 0.781 12 E HN 0.752 nan 8.360 nan 0.000 0.456 13 T N -3.204 111.352 114.554 0.004 0.000 2.971 13 T HA 0.629 4.990 4.350 0.017 0.000 0.304 13 T C 0.296 174.999 174.700 0.004 0.000 1.038 13 T CA -0.297 61.805 62.100 0.003 0.000 1.007 13 T CB 1.987 70.855 68.868 0.000 0.000 1.055 13 T HN 0.471 nan 8.240 nan 0.000 0.451 14 G N 1.695 110.499 108.800 0.006 0.000 3.511 14 G HA2 0.261 4.231 3.960 0.017 0.000 0.218 14 G HA3 0.261 4.231 3.960 0.017 0.000 0.218 14 G C 0.412 175.320 174.900 0.014 0.000 1.001 14 G CA 0.635 45.739 45.100 0.008 0.000 0.877 14 G HN 2.564 nan 8.290 nan 0.000 0.450 15 T N -1.228 113.338 114.554 0.021 0.000 4.401 15 T HA -0.114 4.247 4.350 0.017 0.000 0.341 15 T C -0.213 174.525 174.700 0.063 0.000 0.757 15 T CA 0.806 62.926 62.100 0.034 0.000 2.001 15 T CB -2.581 66.298 68.868 0.018 0.000 1.884 15 T HN 1.412 nan 8.240 nan 0.000 0.964 16 I N 1.236 121.842 120.570 0.060 0.000 2.569 16 I HA 0.692 4.872 4.170 0.017 0.000 0.290 16 I C 0.100 176.262 176.117 0.075 0.000 1.088 16 I CA -0.741 60.606 61.300 0.079 0.000 1.047 16 I CB 2.476 40.514 38.000 0.064 0.000 1.237 16 I HN 0.618 nan 8.210 nan 0.000 0.421 17 S N 6.149 121.909 115.700 0.100 0.000 2.569 17 S HA 0.798 5.278 4.470 0.017 0.000 0.280 17 S C -0.996 173.694 174.600 0.150 0.000 1.111 17 S CA -0.773 57.490 58.200 0.105 0.000 0.887 17 S CB 2.216 65.472 63.200 0.092 0.000 1.095 17 S HN 0.476 nan 8.310 nan 0.000 0.476 18 I N 2.053 122.732 120.570 0.182 0.000 2.439 18 I HA 0.385 4.566 4.170 0.017 0.000 0.283 18 I C -0.513 175.864 176.117 0.433 0.000 1.023 18 I CA -0.482 60.997 61.300 0.299 0.000 1.100 18 I CB 2.043 40.191 38.000 0.246 0.000 1.238 18 I HN 0.593 nan 8.210 nan 0.000 0.445 19 S N 5.099 121.007 115.700 0.346 0.000 2.525 19 S HA 0.428 4.909 4.470 0.017 0.000 0.290 19 S C -0.493 174.099 174.600 -0.014 0.000 1.152 19 S CA -0.645 57.654 58.200 0.165 0.000 1.072 19 S CB 2.017 65.247 63.200 0.051 0.000 1.027 19 S HN 0.605 nan 8.310 nan 0.000 0.500 20 Q N 1.413 120.894 119.800 -0.531 0.000 2.214 20 Q HA 0.555 4.905 4.340 0.017 0.000 0.251 20 Q C -0.291 175.369 176.000 -0.567 0.000 0.936 20 Q CA -0.505 54.624 55.803 -1.123 0.000 0.894 20 Q CB 0.706 28.397 28.738 -1.746 0.000 1.252 20 Q HN 0.762 nan 8.270 nan 0.000 0.448 21 L N 1.356 122.264 121.223 -0.524 0.000 2.664 21 L HA 0.338 4.688 4.340 0.017 0.000 0.198 21 L C 0.154 176.837 176.870 -0.311 0.000 1.057 21 L CA -0.067 54.579 54.840 -0.323 0.000 0.871 21 L CB 0.314 42.221 42.059 -0.253 0.000 1.364 21 L HN 0.560 nan 8.230 nan 0.000 0.483 22 N N -0.204 118.271 118.700 -0.376 0.000 3.002 22 N HA 0.172 4.923 4.740 0.017 0.000 0.331 22 N C 0.213 175.581 175.510 -0.237 0.000 1.384 22 N CA -0.588 52.276 53.050 -0.310 0.000 0.780 22 N CB 1.089 39.241 38.487 -0.559 0.000 1.492 22 N HN -0.021 nan 8.380 nan 0.000 0.608 23 K N -0.478 119.866 120.400 -0.092 0.000 2.365 23 K HA 0.069 4.400 4.320 0.017 0.000 0.199 23 K C -0.050 176.606 176.600 0.094 0.000 1.045 23 K CA 1.394 57.694 56.287 0.021 0.000 0.962 23 K CB -0.167 32.376 32.500 0.072 0.000 0.759 23 K HN 0.422 nan 8.250 nan 0.000 0.469 24 N N 0.208 118.907 118.700 -0.001 0.000 2.241 24 N HA 0.140 4.891 4.740 0.017 0.000 0.238 24 N C -1.674 173.813 175.510 -0.039 0.000 1.244 24 N CA -0.420 52.650 53.050 0.033 0.000 0.880 24 N CB 1.907 40.430 38.487 0.061 0.000 1.179 24 N HN -0.126 nan 8.380 nan 0.000 0.513 25 V N 0.885 120.734 119.914 -0.109 0.000 2.623 25 V HA 0.509 4.639 4.120 0.017 0.000 0.304 25 V C -1.300 174.766 176.094 -0.047 0.000 1.054 25 V CA -0.721 61.517 62.300 -0.103 0.000 0.882 25 V CB 1.253 32.859 31.823 -0.362 0.000 1.002 25 V HN 0.148 nan 8.190 nan 0.000 0.424 26 W N 2.365 123.599 121.300 -0.109 0.000 2.975 26 W HA 0.813 5.484 4.660 0.018 0.000 0.342 26 W C -0.723 175.789 176.519 -0.012 0.000 1.168 26 W CA -0.863 56.469 57.345 -0.022 0.000 1.141 26 W CB 1.746 31.252 29.460 0.076 0.000 1.445 26 W HN 0.328 nan 8.180 nan 0.000 0.560 27 V N 1.383 121.445 119.914 0.248 0.000 2.547 27 V HA 0.442 4.573 4.120 0.017 0.000 0.299 27 V C -0.688 175.528 176.094 0.204 0.000 1.040 27 V CA -0.966 61.408 62.300 0.123 0.000 0.913 27 V CB 1.204 33.049 31.823 0.037 0.000 0.992 27 V HN 0.585 nan 8.190 nan 0.000 0.449 28 H N 0.113 119.232 119.070 0.081 0.000 2.547 28 H HA 0.808 5.376 4.556 0.020 0.000 0.342 28 H C -0.792 174.564 175.328 0.046 0.000 1.048 28 H CA -0.577 55.514 56.048 0.072 0.000 1.204 28 H CB 1.646 31.439 29.762 0.051 0.000 1.493 28 H HN 0.497 nan 8.280 nan 0.000 0.511 29 T N 3.739 118.383 114.554 0.151 0.000 2.824 29 T HA 0.423 4.783 4.350 0.017 0.000 0.282 29 T C -0.722 174.077 174.700 0.165 0.000 0.993 29 T CA -0.852 61.308 62.100 0.100 0.000 0.967 29 T CB 1.343 70.256 68.868 0.074 0.000 0.960 29 T HN 0.696 nan 8.240 nan 0.000 0.441 30 E N 1.681 122.004 120.200 0.205 0.000 2.272 30 E HA 0.599 4.960 4.350 0.017 0.000 0.269 30 E C -1.073 175.713 176.600 0.310 0.000 0.877 30 E CA -0.774 55.777 56.400 0.252 0.000 0.755 30 E CB 1.737 31.628 29.700 0.318 0.000 1.192 30 E HN 0.292 nan 8.360 nan 0.000 0.422 31 L N 1.578 122.897 121.223 0.159 0.000 2.439 31 L HA 0.647 4.998 4.340 0.017 0.000 0.261 31 L C 0.737 177.471 176.870 -0.226 0.000 1.153 31 L CA 0.403 55.272 54.840 0.049 0.000 0.808 31 L CB 1.091 43.150 42.059 0.001 0.000 1.126 31 L HN 0.661 nan 8.230 nan 0.000 0.460 39 V N -1.091 118.874 119.914 0.086 0.000 3.493 39 V HA -0.026 4.105 4.120 0.017 0.000 0.498 39 V C -3.126 173.223 176.094 0.425 0.000 0.682 39 V CA 0.201 62.653 62.300 0.253 0.000 2.046 39 V CB -1.024 30.956 31.823 0.262 0.000 2.479 39 V HN 1.232 nan 8.190 nan 0.000 0.507 40 P HA 0.486 nan 4.420 nan 0.000 0.294 40 P C 0.001 177.454 177.300 0.255 0.000 1.389 40 P CA 0.379 63.684 63.100 0.341 0.000 0.875 40 P CB 1.298 33.115 31.700 0.195 0.000 1.018 41 S N 3.752 119.543 115.700 0.152 0.000 2.601 41 S HA 0.410 4.891 4.470 0.017 0.000 0.271 41 S C 0.231 174.681 174.600 -0.250 0.000 1.305 41 S CA -0.594 57.344 58.200 -0.436 0.000 1.022 41 S CB 0.586 63.412 63.200 -0.623 0.000 0.940 41 S HN 0.289 nan 8.310 nan 0.000 0.525 42 N N 0.017 118.511 118.700 -0.343 0.000 2.432 42 N HA 0.857 5.608 4.740 0.017 0.000 0.292 42 N C 0.068 175.311 175.510 -0.445 0.000 1.193 42 N CA -0.469 52.399 53.050 -0.303 0.000 0.878 42 N CB 1.830 40.200 38.487 -0.196 0.000 1.252 42 N HN 0.953 nan 8.380 nan 0.000 0.520 43 G N -0.754 107.625 108.800 -0.702 0.000 2.619 43 G HA2 0.570 4.541 3.960 0.017 0.000 0.305 43 G HA3 0.570 4.541 3.960 0.017 0.000 0.305 43 G C -2.031 172.577 174.900 -0.486 0.000 1.330 43 G CA -0.307 44.331 45.100 -0.771 0.000 0.789 43 G HN 0.375 nan 8.290 nan 0.000 0.487 44 L N -0.333 120.834 121.223 -0.093 0.000 2.381 44 L HA 0.802 5.152 4.340 0.017 0.000 0.268 44 L C -0.827 176.156 176.870 0.188 0.000 0.997 44 L CA -0.783 54.097 54.840 0.067 0.000 0.818 44 L CB 2.436 44.498 42.059 0.005 0.000 1.310 44 L HN 0.373 nan 8.230 nan 0.000 0.416 45 V N 4.981 124.980 119.914 0.141 0.000 2.376 45 V HA 0.432 4.563 4.120 0.017 0.000 0.287 45 V C -0.781 175.268 176.094 -0.074 0.000 1.015 45 V CA -0.539 61.767 62.300 0.009 0.000 0.834 45 V CB 1.489 33.305 31.823 -0.012 0.000 1.001 45 V HN 0.543 nan 8.190 nan 0.000 0.428 46 L N 5.158 126.294 121.223 -0.146 0.000 2.280 46 L HA 0.598 4.949 4.340 0.017 0.000 0.287 46 L C -0.094 176.637 176.870 -0.232 0.000 1.023 46 L CA 0.034 54.786 54.840 -0.147 0.000 0.819 46 L CB 1.316 43.312 42.059 -0.106 0.000 1.212 46 L HN 0.583 nan 8.230 nan 0.000 0.420 47 N N 2.927 121.481 118.700 -0.244 0.000 2.406 47 N HA 0.343 5.094 4.740 0.017 0.000 0.251 47 N C -0.578 174.871 175.510 -0.101 0.000 1.069 47 N CA 0.096 52.977 53.050 -0.283 0.000 0.947 47 N CB 0.671 38.949 38.487 -0.348 0.000 1.111 47 N HN 0.796 nan 8.380 nan 0.000 0.497 48 T N -0.733 113.775 114.554 -0.077 0.000 2.926 48 T HA 0.337 4.697 4.350 0.017 0.000 0.289 48 T C 1.208 175.915 174.700 0.012 0.000 1.054 48 T CA -0.415 61.688 62.100 0.005 0.000 1.015 48 T CB 0.737 69.636 68.868 0.052 0.000 1.167 48 T HN 0.277 nan 8.240 nan 0.000 0.526 49 S N -0.167 115.555 115.700 0.038 0.000 2.515 49 S HA -0.036 4.445 4.470 0.017 0.000 0.231 49 S C 1.443 176.064 174.600 0.036 0.000 0.987 49 S CA 0.683 58.904 58.200 0.035 0.000 0.936 49 S CB -0.658 62.565 63.200 0.038 0.000 0.766 49 S HN 0.941 nan 8.310 nan 0.000 0.528 50 K N 0.257 120.685 120.400 0.047 0.000 2.355 50 K HA 0.535 4.866 4.320 0.017 0.000 0.198 50 K C 0.770 177.388 176.600 0.030 0.000 1.039 50 K CA 0.222 56.541 56.287 0.052 0.000 1.075 50 K CB 0.401 32.955 32.500 0.089 0.000 0.870 50 K HN 0.417 nan 8.250 nan 0.000 0.540 51 G N 0.693 109.493 108.800 -0.000 0.000 2.369 51 G HA2 0.097 4.068 3.960 0.017 0.000 0.295 51 G HA3 0.097 4.068 3.960 0.017 0.000 0.295 51 G C -1.869 172.970 174.900 -0.103 0.000 1.298 51 G CA -1.081 43.995 45.100 -0.039 0.000 0.940 51 G HN 0.042 nan 8.290 nan 0.000 0.536 52 L N 0.225 121.367 121.223 -0.134 0.000 2.292 52 L HA 0.628 4.979 4.340 0.017 0.000 0.284 52 L C 0.045 176.774 176.870 -0.235 0.000 1.065 52 L CA -0.978 53.739 54.840 -0.205 0.000 0.806 52 L CB 1.499 43.440 42.059 -0.197 0.000 1.175 52 L HN 0.342 nan 8.230 nan 0.000 0.431 53 V N 5.191 124.930 119.914 -0.292 0.000 2.448 53 V HA 0.430 4.561 4.120 0.017 0.000 0.295 53 V C 0.059 176.019 176.094 -0.224 0.000 1.025 53 V CA -0.454 61.626 62.300 -0.367 0.000 0.859 53 V CB 1.927 33.345 31.823 -0.676 0.000 0.988 53 V HN 0.514 nan 8.190 nan 0.000 0.431 54 L N 4.993 126.122 121.223 -0.156 0.000 2.325 54 L HA 0.629 4.980 4.340 0.017 0.000 0.278 54 L C -0.496 176.371 176.870 -0.005 0.000 1.023 54 L CA -0.924 53.883 54.840 -0.056 0.000 0.811 54 L CB 2.024 44.047 42.059 -0.060 0.000 1.249 54 L HN 0.310 nan 8.230 nan 0.000 0.431 55 V N 2.401 122.349 119.914 0.055 0.000 2.294 55 V HA 0.316 4.447 4.120 0.017 0.000 0.272 55 V C -0.708 175.431 176.094 0.074 0.000 1.027 55 V CA -0.322 62.005 62.300 0.045 0.000 0.823 55 V CB 0.351 32.190 31.823 0.027 0.000 1.030 55 V HN 0.823 nan 8.190 nan 0.000 0.457 56 D N 2.510 122.942 120.400 0.053 0.000 10.737 56 D HA -0.132 4.518 4.640 0.017 0.000 0.342 56 D C 0.339 176.709 176.300 0.116 0.000 3.138 56 D CA 0.946 54.966 54.000 0.034 0.000 2.684 56 D CB -0.100 40.680 40.800 -0.033 0.000 1.221 56 D HN 0.673 nan 8.370 nan 0.000 0.944 57 S N 0.048 115.767 115.700 0.032 0.000 4.213 57 S HA 0.798 5.279 4.470 0.017 0.000 0.205 57 S C 0.361 174.992 174.600 0.051 0.000 1.008 57 S CA -0.229 57.975 58.200 0.006 0.000 1.742 57 S CB 0.799 63.975 63.200 -0.039 0.000 0.754 57 S HN 0.495 nan 8.310 nan 0.000 0.715 58 S N -0.711 114.993 115.700 0.008 0.000 2.851 58 S HA 0.420 4.900 4.470 0.017 0.000 0.317 58 S C 0.184 174.792 174.600 0.013 0.000 1.144 58 S CA -0.760 57.462 58.200 0.037 0.000 0.862 58 S CB 0.202 63.487 63.200 0.142 0.000 1.259 58 S HN 0.679 nan 8.310 nan 0.000 0.564 59 W N 2.419 123.736 121.300 0.030 0.000 2.321 59 W HA -0.093 4.576 4.660 0.016 0.000 0.306 59 W C 0.858 177.398 176.519 0.035 0.000 1.217 59 W CA 1.824 59.190 57.345 0.034 0.000 1.257 59 W CB -0.206 29.283 29.460 0.048 0.000 1.145 59 W HN 0.753 nan 8.180 nan 0.000 0.509 60 D N -3.916 116.647 120.400 0.271 0.000 2.812 60 D HA 0.062 4.712 4.640 0.017 0.000 0.318 60 D C 0.506 176.876 176.300 0.116 0.000 1.234 60 D CA -0.490 53.616 54.000 0.177 0.000 0.989 60 D CB 0.024 40.925 40.800 0.168 0.000 1.442 60 D HN -0.291 nan 8.370 nan 0.000 0.537 61 D N -0.237 120.219 120.400 0.093 0.000 2.097 61 D HA -0.093 4.558 4.640 0.017 0.000 0.197 61 D C 1.552 177.882 176.300 0.050 0.000 0.984 61 D CA 1.189 55.227 54.000 0.062 0.000 0.826 61 D CB 0.086 40.919 40.800 0.055 0.000 0.973 61 D HN 0.402 nan 8.370 nan 0.000 0.460 62 K N 0.505 120.937 120.400 0.053 0.000 2.074 62 K HA -0.111 4.220 4.320 0.017 0.000 0.209 62 K C 2.115 178.740 176.600 0.042 0.000 1.048 62 K CA 0.680 56.991 56.287 0.040 0.000 0.926 62 K CB 0.044 32.566 32.500 0.036 0.000 0.713 62 K HN 0.087 nan 8.250 nan 0.000 0.444 63 L N 0.848 122.112 121.223 0.067 0.000 2.109 63 L HA -0.091 4.260 4.340 0.017 0.000 0.207 63 L C 2.187 179.088 176.870 0.052 0.000 1.086 63 L CA 1.707 56.593 54.840 0.077 0.000 0.760 63 L CB -1.240 40.907 42.059 0.146 0.000 0.910 63 L HN 0.244 nan 8.230 nan 0.000 0.437 64 T N -0.320 114.262 114.554 0.045 0.000 2.788 64 T HA -0.180 4.180 4.350 0.017 0.000 0.268 64 T C 1.975 176.667 174.700 -0.014 0.000 1.044 64 T CA 1.175 63.279 62.100 0.006 0.000 1.139 64 T CB 0.043 68.916 68.868 0.007 0.000 0.867 64 T HN 0.265 nan 8.240 nan 0.000 0.454 65 K N 0.847 121.247 120.400 -0.000 0.000 2.002 65 K HA -0.095 4.235 4.320 0.017 0.000 0.209 65 K C 2.447 179.038 176.600 -0.015 0.000 1.048 65 K CA 1.292 57.574 56.287 -0.008 0.000 0.930 65 K CB -0.136 32.365 32.500 0.001 0.000 0.714 65 K HN 0.390 nan 8.250 nan 0.000 0.438 66 E N 0.874 121.070 120.200 -0.006 0.000 2.085 66 E HA -0.231 4.129 4.350 0.017 0.000 0.194 66 E C 2.021 178.606 176.600 -0.024 0.000 0.994 66 E CA 0.924 57.318 56.400 -0.010 0.000 0.801 66 E CB 0.025 29.727 29.700 0.004 0.000 0.743 66 E HN 0.104 nan 8.360 nan 0.000 0.453 67 L N 0.988 122.190 121.223 -0.034 0.000 1.994 67 L HA -0.162 4.189 4.340 0.017 0.000 0.208 67 L C 2.128 178.946 176.870 -0.087 0.000 1.071 67 L CA 1.663 56.460 54.840 -0.072 0.000 0.745 67 L CB -0.476 41.510 42.059 -0.123 0.000 0.892 67 L HN 0.210 nan 8.230 nan 0.000 0.431 68 I N -0.340 120.182 120.570 -0.079 0.000 2.163 68 I HA -0.316 3.864 4.170 0.017 0.000 0.243 68 I C 2.414 178.501 176.117 -0.051 0.000 1.085 68 I CA 1.718 62.975 61.300 -0.071 0.000 1.347 68 I CB -0.470 37.495 38.000 -0.058 0.000 1.044 68 I HN 0.362 nan 8.210 nan 0.000 0.408 69 E N 0.307 120.482 120.200 -0.042 0.000 2.110 69 E HA -0.270 4.091 4.350 0.017 0.000 0.193 69 E C 2.193 178.765 176.600 -0.046 0.000 0.988 69 E CA 1.324 57.702 56.400 -0.037 0.000 0.804 69 E CB -0.162 29.520 29.700 -0.030 0.000 0.745 69 E HN 0.495 nan 8.360 nan 0.000 0.458 70 M N 0.973 120.542 119.600 -0.052 0.000 2.099 70 M HA -0.149 4.341 4.480 0.017 0.000 0.262 70 M C 2.412 178.658 176.300 -0.090 0.000 1.067 70 M CA 1.522 56.781 55.300 -0.069 0.000 1.124 70 M CB 0.053 32.618 32.600 -0.059 0.000 1.353 70 M HN 0.162 nan 8.290 nan 0.000 0.410 71 V N -2.187 117.696 119.914 -0.052 0.000 2.488 71 V HA -0.120 4.011 4.120 0.017 0.000 0.246 71 V C 1.695 177.834 176.094 0.075 0.000 1.046 71 V CA 1.673 63.992 62.300 0.032 0.000 1.053 71 V CB -1.178 30.703 31.823 0.096 0.000 0.679 71 V HN 0.500 nan 8.190 nan 0.000 0.458 72 E N 0.944 121.152 120.200 0.013 0.000 2.051 72 E HA -0.259 4.101 4.350 0.017 0.000 0.192 72 E C 2.227 178.817 176.600 -0.016 0.000 0.991 72 E CA 1.773 58.179 56.400 0.011 0.000 0.799 72 E CB -0.202 29.490 29.700 -0.013 0.000 0.748 72 E HN 0.709 nan 8.360 nan 0.000 0.449 73 K N 1.548 121.915 120.400 -0.054 0.000 2.026 73 K HA -0.221 4.109 4.320 0.017 0.000 0.208 73 K C 2.206 178.725 176.600 -0.135 0.000 1.048 73 K CA 1.591 57.831 56.287 -0.079 0.000 0.929 73 K CB 0.008 32.460 32.500 -0.080 0.000 0.713 73 K HN -0.109 nan 8.250 nan 0.000 0.439 74 K N -0.333 119.926 120.400 -0.235 0.000 2.002 74 K HA -0.135 4.196 4.320 0.017 0.000 0.209 74 K C 1.675 177.978 176.600 -0.494 0.000 1.048 74 K CA 1.699 57.715 56.287 -0.450 0.000 0.930 74 K CB -0.143 31.903 32.500 -0.756 0.000 0.714 74 K HN 0.118 nan 8.250 nan 0.000 0.438 75 F N 1.385 121.234 119.950 -0.168 0.000 2.780 75 F HA 0.121 4.659 4.527 0.017 0.000 0.299 75 F C 0.268 176.018 175.800 -0.083 0.000 1.146 75 F CA 0.191 58.109 58.000 -0.138 0.000 1.428 75 F CB 0.155 39.051 39.000 -0.173 0.000 1.115 75 F HN 0.096 nan 8.300 nan 0.000 0.583 76 Q N 1.369 121.198 119.800 0.049 0.000 2.460 76 Q HA -0.232 4.118 4.340 0.017 0.000 0.311 76 Q C -0.323 175.701 176.000 0.040 0.000 1.396 76 Q CA 1.021 56.840 55.803 0.027 0.000 0.838 76 Q CB -1.616 27.129 28.738 0.011 0.000 1.140 76 Q HN 0.749 nan 8.270 nan 0.000 0.415 77 K N -1.826 118.598 120.400 0.041 0.000 2.658 77 K HA 0.662 4.992 4.320 0.017 0.000 0.293 77 K C -0.836 175.767 176.600 0.006 0.000 1.026 77 K CA -1.217 55.083 56.287 0.021 0.000 0.871 77 K CB 1.212 33.723 32.500 0.019 0.000 1.524 77 K HN -0.106 nan 8.250 nan 0.000 0.400 78 R N 0.742 121.237 120.500 -0.009 0.000 2.457 78 R HA 0.367 4.718 4.340 0.017 0.000 0.284 78 R C -0.345 175.930 176.300 -0.041 0.000 1.024 78 R CA -1.023 55.065 56.100 -0.020 0.000 1.025 78 R CB 0.963 31.255 30.300 -0.015 0.000 1.063 78 R HN 0.445 nan 8.270 nan 0.000 0.493 79 V N 2.668 122.552 119.914 -0.051 0.000 2.439 79 V HA 0.036 4.166 4.120 0.017 0.000 0.271 79 V C 1.532 177.589 176.094 -0.062 0.000 1.040 79 V CA 0.469 62.723 62.300 -0.076 0.000 1.002 79 V CB 0.706 32.481 31.823 -0.078 0.000 1.000 79 V HN 0.991 nan 8.190 nan 0.000 0.477 80 T N 0.302 114.813 114.554 -0.072 0.000 3.000 80 T HA 0.238 4.598 4.350 0.017 0.000 0.248 80 T C 0.181 174.867 174.700 -0.025 0.000 1.034 80 T CA 0.005 62.083 62.100 -0.037 0.000 1.060 80 T CB 0.277 69.140 68.868 -0.009 0.000 0.983 80 T HN 0.606 nan 8.240 nan 0.000 0.482 81 D N -0.387 119.968 120.400 -0.075 0.000 2.661 81 D HA 0.699 5.350 4.640 0.017 0.000 0.228 81 D C -1.670 174.602 176.300 -0.046 0.000 1.183 81 D CA -0.541 53.455 54.000 -0.008 0.000 0.844 81 D CB 2.806 43.624 40.800 0.030 0.000 1.555 81 D HN 0.062 nan 8.370 nan 0.000 0.453 82 V N 1.363 121.314 119.914 0.061 0.000 2.888 82 V HA 0.462 4.593 4.120 0.017 0.000 0.309 82 V C -0.902 175.275 176.094 0.139 0.000 1.114 82 V CA -0.663 61.659 62.300 0.037 0.000 0.940 82 V CB 2.047 33.867 31.823 -0.006 0.000 1.021 82 V HN 0.485 nan 8.190 nan 0.000 0.426 83 I N 5.196 125.824 120.570 0.097 0.000 2.355 83 I HA 0.427 4.608 4.170 0.017 0.000 0.288 83 I C -0.677 175.476 176.117 0.060 0.000 0.999 83 I CA -0.546 60.826 61.300 0.121 0.000 1.163 83 I CB 1.536 39.598 38.000 0.103 0.000 1.316 83 I HN 0.337 nan 8.210 nan 0.000 0.454 84 I N 5.833 126.430 120.570 0.044 0.000 2.325 84 I HA 0.081 4.261 4.170 0.017 0.000 0.291 84 I C 1.626 177.742 176.117 -0.001 0.000 1.019 84 I CA 0.015 61.306 61.300 -0.016 0.000 1.302 84 I CB 1.213 39.184 38.000 -0.047 0.000 1.401 84 I HN 0.649 nan 8.210 nan 0.000 0.485 85 T N 2.561 117.106 114.554 -0.014 0.000 3.023 85 T HA -0.002 4.358 4.350 0.017 0.000 0.266 85 T C 0.576 175.356 174.700 0.133 0.000 1.093 85 T CA 0.830 62.965 62.100 0.059 0.000 1.129 85 T CB -0.133 68.787 68.868 0.086 0.000 0.899 85 T HN 0.775 nan 8.240 nan 0.000 0.491 86 H N -2.582 116.465 119.070 -0.038 0.000 2.987 86 H HA 0.572 5.140 4.556 0.019 0.000 0.316 86 H C 0.242 175.513 175.328 -0.096 0.000 1.380 86 H CA -0.425 55.581 56.048 -0.070 0.000 1.160 86 H CB 1.137 30.853 29.762 -0.076 0.000 1.865 86 H HN -0.013 nan 8.280 nan 0.000 0.521 87 A N 0.714 123.511 122.820 -0.038 0.000 2.235 87 A HA 0.019 4.350 4.320 0.017 0.000 0.208 87 A C 0.517 178.050 177.584 -0.086 0.000 1.172 87 A CA 0.076 52.054 52.037 -0.099 0.000 0.786 87 A CB -1.238 17.739 19.000 -0.039 0.000 0.804 87 A HN 0.678 nan 8.150 nan 0.000 0.479 88 H N -1.754 117.295 119.070 -0.034 0.000 2.852 88 H HA 0.234 4.800 4.556 0.016 0.000 0.362 88 H C 1.748 176.948 175.328 -0.214 0.000 1.122 88 H CA -0.210 55.823 56.048 -0.024 0.000 1.419 88 H CB 0.895 30.774 29.762 0.195 0.000 1.401 88 H HN 0.318 nan 8.280 nan 0.000 0.609 89 A N 2.524 125.347 122.820 0.006 0.000 1.971 89 A HA -0.294 4.037 4.320 0.017 0.000 0.222 89 A C 2.031 179.551 177.584 -0.107 0.000 1.182 89 A CA 2.133 54.126 52.037 -0.074 0.000 0.649 89 A CB -0.476 18.624 19.000 0.166 0.000 0.818 89 A HN 0.957 nan 8.150 nan 0.000 0.458 90 D N -1.445 118.852 120.400 -0.172 0.000 2.264 90 D HA -0.155 4.496 4.640 0.017 0.000 0.208 90 D C 1.713 177.729 176.300 -0.473 0.000 0.966 90 D CA 0.954 54.645 54.000 -0.516 0.000 0.864 90 D CB -0.265 39.948 40.800 -0.979 0.000 0.933 90 D HN 0.375 nan 8.370 nan 0.000 0.499 91 R N -0.424 119.849 120.500 -0.378 0.000 2.142 91 R HA 0.220 4.570 4.340 0.017 0.000 0.204 91 R C 2.129 178.264 176.300 -0.275 0.000 1.059 91 R CA -0.037 55.848 56.100 -0.358 0.000 1.055 91 R CB -0.728 29.265 30.300 -0.511 0.000 0.976 91 R HN 0.210 nan 8.270 nan 0.000 0.483 92 I N 1.019 121.393 120.570 -0.326 0.000 3.226 92 I HA 0.083 4.264 4.170 0.017 0.000 0.277 92 I C 1.846 177.782 176.117 -0.302 0.000 1.243 92 I CA 0.511 61.606 61.300 -0.342 0.000 1.459 92 I CB -0.260 37.433 38.000 -0.512 0.000 1.093 92 I HN 0.197 nan 8.210 nan 0.000 0.453 93 G N 0.360 109.016 108.800 -0.240 0.000 2.550 93 G HA2 -0.288 3.682 3.960 0.017 0.000 0.222 93 G HA3 -0.288 3.682 3.960 0.017 0.000 0.222 93 G C 1.502 176.432 174.900 0.050 0.000 1.113 93 G CA 0.755 45.837 45.100 -0.030 0.000 0.748 93 G HN 0.532 nan 8.290 nan 0.000 0.585 94 G N -0.319 108.485 108.800 0.006 0.000 3.523 94 G HA2 0.289 4.259 3.960 0.017 0.000 0.270 94 G HA3 0.289 4.259 3.960 0.017 0.000 0.270 94 G C 1.184 176.092 174.900 0.014 0.000 1.134 94 G CA 0.057 45.172 45.100 0.025 0.000 0.825 94 G HN 0.300 nan 8.290 nan 0.000 0.534 95 I N 0.632 121.212 120.570 0.016 0.000 2.286 95 I HA -0.069 4.111 4.170 0.017 0.000 0.248 95 I C 2.500 178.635 176.117 0.031 0.000 1.115 95 I CA 1.471 62.780 61.300 0.016 0.000 1.392 95 I CB 0.049 38.064 38.000 0.025 0.000 1.065 95 I HN 0.198 nan 8.210 nan 0.000 0.418 96 K N -0.557 119.876 120.400 0.055 0.000 2.057 96 K HA -0.181 4.149 4.320 0.017 0.000 0.207 96 K C 1.950 178.564 176.600 0.023 0.000 1.049 96 K CA 2.034 58.347 56.287 0.043 0.000 0.931 96 K CB -0.247 32.285 32.500 0.054 0.000 0.714 96 K HN 0.355 nan 8.250 nan 0.000 0.440 97 T N 2.088 116.655 114.554 0.021 0.000 2.708 97 T HA -0.113 4.247 4.350 0.017 0.000 0.266 97 T C 1.806 176.504 174.700 -0.003 0.000 1.037 97 T CA 1.473 63.579 62.100 0.009 0.000 1.146 97 T CB -0.183 68.690 68.868 0.008 0.000 0.865 97 T HN 0.155 nan 8.240 nan 0.000 0.435 98 L N 0.675 121.893 121.223 -0.008 0.000 1.989 98 L HA -0.146 4.204 4.340 0.017 0.000 0.211 98 L C 2.814 179.673 176.870 -0.018 0.000 1.071 98 L CA 1.379 56.207 54.840 -0.020 0.000 0.749 98 L CB -0.691 41.351 42.059 -0.028 0.000 0.890 98 L HN 0.163 nan 8.230 nan 0.000 0.431 99 K N 0.727 121.120 120.400 -0.011 0.000 2.032 99 K HA -0.228 4.102 4.320 0.017 0.000 0.209 99 K C 1.916 178.511 176.600 -0.008 0.000 1.048 99 K CA 2.065 58.346 56.287 -0.011 0.000 0.927 99 K CB -0.411 32.088 32.500 -0.002 0.000 0.712 99 K HN 0.607 nan 8.250 nan 0.000 0.441 100 E N 0.818 121.016 120.200 -0.003 0.000 2.208 100 E HA -0.146 4.214 4.350 0.017 0.000 0.193 100 E C 1.581 178.177 176.600 -0.006 0.000 0.988 100 E CA 0.750 57.149 56.400 -0.003 0.000 0.828 100 E CB -0.122 29.578 29.700 0.001 0.000 0.763 100 E HN 0.212 nan 8.360 nan 0.000 0.478 101 R N 0.130 120.625 120.500 -0.009 0.000 2.310 101 R HA 0.120 4.470 4.340 0.017 0.000 0.202 101 R C 0.893 177.185 176.300 -0.013 0.000 0.933 101 R CA 0.454 56.547 56.100 -0.011 0.000 1.054 101 R CB 0.422 30.713 30.300 -0.015 0.000 0.985 101 R HN 0.395 nan 8.270 nan 0.000 0.489 102 G N 2.105 110.896 108.800 -0.014 0.000 2.143 102 G HA2 -0.279 3.692 3.960 0.017 0.000 0.248 102 G HA3 -0.279 3.692 3.960 0.017 0.000 0.248 102 G C 0.099 174.986 174.900 -0.021 0.000 0.991 102 G CA 0.110 45.201 45.100 -0.015 0.000 0.689 102 G HN 0.448 nan 8.290 nan 0.000 0.522 103 I N 0.485 121.039 120.570 -0.028 0.000 2.352 103 I HA 0.433 4.614 4.170 0.017 0.000 0.290 103 I C 0.519 176.602 176.117 -0.057 0.000 1.036 103 I CA -0.898 60.381 61.300 -0.035 0.000 1.336 103 I CB 0.291 38.268 38.000 -0.038 0.000 1.407 103 I HN 0.055 nan 8.210 nan 0.000 0.497 104 K N 7.095 127.453 120.400 -0.070 0.000 2.436 104 K HA 0.229 4.560 4.320 0.017 0.000 0.282 104 K C -0.144 176.312 176.600 -0.240 0.000 1.044 104 K CA -0.103 56.080 56.287 -0.174 0.000 1.028 104 K CB 0.590 32.977 32.500 -0.189 0.000 0.919 104 K HN 0.697 nan 8.250 nan 0.000 0.474 105 A N 5.401 128.075 122.820 -0.243 0.000 2.412 105 A HA 0.188 4.518 4.320 0.017 0.000 0.334 105 A C -0.627 176.850 177.584 -0.178 0.000 1.419 105 A CA -0.809 51.137 52.037 -0.152 0.000 0.930 105 A CB 0.068 19.021 19.000 -0.078 0.000 1.149 105 A HN 0.661 nan 8.150 nan 0.000 0.515 106 H N 1.520 120.608 119.070 0.030 0.000 2.629 106 H HA 0.562 5.128 4.556 0.017 0.000 0.357 106 H C 0.504 175.848 175.328 0.027 0.000 1.121 106 H CA 0.982 57.056 56.048 0.044 0.000 1.406 106 H CB 1.410 31.224 29.762 0.086 0.000 1.456 106 H HN 0.846 nan 8.280 nan 0.000 0.579 107 S N 0.623 116.407 115.700 0.139 0.000 2.643 107 S HA 0.215 4.695 4.470 0.017 0.000 0.266 107 S C -0.326 174.300 174.600 0.044 0.000 1.130 107 S CA -0.825 57.417 58.200 0.070 0.000 0.817 107 S CB 0.956 64.170 63.200 0.023 0.000 1.107 107 S HN 0.699 nan 8.310 nan 0.000 0.471 108 T N -0.941 113.615 114.554 0.002 0.000 2.847 108 T HA 0.718 5.079 4.350 0.017 0.000 0.279 108 T C 1.645 176.315 174.700 -0.050 0.000 0.984 108 T CA -0.268 61.808 62.100 -0.040 0.000 0.988 108 T CB 0.684 69.481 68.868 -0.118 0.000 1.040 108 T HN 1.507 nan 8.240 nan 0.000 0.528 109 A N 0.424 123.205 122.820 -0.064 0.000 1.972 109 A HA 0.023 4.354 4.320 0.017 0.000 0.219 109 A C 2.107 179.649 177.584 -0.071 0.000 1.169 109 A CA 1.322 53.325 52.037 -0.056 0.000 0.635 109 A CB -0.972 17.995 19.000 -0.056 0.000 0.810 109 A HN 0.786 nan 8.150 nan 0.000 0.446 110 L N -0.311 120.842 121.223 -0.117 0.000 2.017 110 L HA -0.105 4.246 4.340 0.017 0.000 0.208 110 L C 2.451 179.270 176.870 -0.085 0.000 1.073 110 L CA 2.824 57.588 54.840 -0.127 0.000 0.745 110 L CB -1.140 40.786 42.059 -0.223 0.000 0.894 110 L HN 0.343 nan 8.230 nan 0.000 0.432 111 T N -0.044 114.462 114.554 -0.079 0.000 2.746 111 T HA -0.154 4.207 4.350 0.017 0.000 0.267 111 T C 1.903 176.586 174.700 -0.028 0.000 1.039 111 T CA 1.328 63.401 62.100 -0.046 0.000 1.142 111 T CB -0.526 68.322 68.868 -0.033 0.000 0.866 111 T HN 0.536 nan 8.240 nan 0.000 0.444 112 A N 2.213 125.018 122.820 -0.026 0.000 1.877 112 A HA -0.190 4.140 4.320 0.017 0.000 0.216 112 A C 2.257 179.842 177.584 0.002 0.000 1.186 112 A CA 1.968 53.999 52.037 -0.009 0.000 0.620 112 A CB -0.629 18.364 19.000 -0.011 0.000 0.822 112 A HN 0.777 nan 8.150 nan 0.000 0.443 113 E N 0.052 120.247 120.200 -0.009 0.000 2.106 113 E HA -0.145 4.215 4.350 0.017 0.000 0.192 113 E C 1.900 178.510 176.600 0.016 0.000 0.984 113 E CA 1.221 57.621 56.400 0.000 0.000 0.806 113 E CB -0.500 29.192 29.700 -0.013 0.000 0.750 113 E HN 0.584 nan 8.360 nan 0.000 0.458 114 L N 0.829 122.059 121.223 0.011 0.000 2.093 114 L HA -0.093 4.258 4.340 0.017 0.000 0.208 114 L C 2.799 179.716 176.870 0.078 0.000 1.085 114 L CA 0.964 55.824 54.840 0.033 0.000 0.755 114 L CB -0.505 41.561 42.059 0.011 0.000 0.904 114 L HN 0.268 nan 8.230 nan 0.000 0.435 115 A N 0.481 123.345 122.820 0.073 0.000 1.873 115 A HA -0.254 4.077 4.320 0.017 0.000 0.215 115 A C 2.389 180.090 177.584 0.196 0.000 1.186 115 A CA 1.989 54.114 52.037 0.147 0.000 0.616 115 A CB -0.413 18.633 19.000 0.076 0.000 0.823 115 A HN 0.343 nan 8.150 nan 0.000 0.442 116 K N 0.025 120.488 120.400 0.106 0.000 2.026 116 K HA -0.192 4.139 4.320 0.017 0.000 0.208 116 K C 2.135 178.771 176.600 0.061 0.000 1.048 116 K CA 1.895 58.227 56.287 0.075 0.000 0.929 116 K CB -0.233 32.292 32.500 0.042 0.000 0.713 116 K HN 0.378 nan 8.250 nan 0.000 0.439 117 K N 0.231 120.667 120.400 0.059 0.000 2.211 117 K HA -0.112 4.218 4.320 0.017 0.000 0.204 117 K C 1.143 177.777 176.600 0.056 0.000 1.047 117 K CA 1.440 57.756 56.287 0.047 0.000 0.935 117 K CB 0.028 32.555 32.500 0.044 0.000 0.728 117 K HN 0.249 nan 8.250 nan 0.000 0.452 118 N N -0.420 118.342 118.700 0.103 0.000 2.336 118 N HA 0.009 4.760 4.740 0.017 0.000 0.189 118 N C 0.532 176.028 175.510 -0.023 0.000 1.113 118 N CA 0.975 54.093 53.050 0.114 0.000 0.858 118 N CB 1.121 39.771 38.487 0.273 0.000 0.970 118 N HN 0.452 nan 8.380 nan 0.000 0.471 119 G N 0.347 109.123 108.800 -0.039 0.000 2.141 119 G HA2 -0.262 3.708 3.960 0.017 0.000 0.231 119 G HA3 -0.262 3.708 3.960 0.017 0.000 0.231 119 G C -0.393 174.356 174.900 -0.251 0.000 0.984 119 G CA -0.169 44.837 45.100 -0.157 0.000 0.660 119 G HN 0.307 nan 8.290 nan 0.000 0.525 120 Y N 0.715 121.026 120.300 0.019 0.000 2.403 120 Y HA 0.570 5.131 4.550 0.018 0.000 0.323 120 Y C 1.087 176.992 175.900 0.008 0.000 1.226 120 Y CA -0.807 57.302 58.100 0.016 0.000 1.235 120 Y CB 0.725 39.195 38.460 0.018 0.000 1.248 120 Y HN 0.186 nan 8.280 nan 0.000 0.489 121 E N 1.667 121.974 120.200 0.180 0.000 2.398 121 E HA 0.032 4.393 4.350 0.017 0.000 0.263 121 E C -0.544 176.110 176.600 0.090 0.000 1.046 121 E CA -0.285 56.172 56.400 0.095 0.000 0.908 121 E CB 0.476 30.218 29.700 0.070 0.000 0.963 121 E HN 0.547 nan 8.360 nan 0.000 0.431 122 E N 3.547 123.777 120.200 0.050 0.000 2.216 122 E HA 0.356 4.716 4.350 0.017 0.000 0.279 122 E C -2.367 174.237 176.600 0.007 0.000 0.997 122 E CA -2.162 54.258 56.400 0.032 0.000 0.817 122 E CB 1.100 30.816 29.700 0.026 0.000 1.096 122 E HN 0.157 nan 8.360 nan 0.000 0.393 123 P HA -0.001 nan 4.420 nan 0.000 0.282 123 P C 0.837 178.123 177.300 -0.024 0.000 1.286 123 P CA -0.410 62.676 63.100 -0.023 0.000 0.777 123 P CB 0.975 32.662 31.700 -0.022 0.000 1.184 124 L N -1.143 120.055 121.223 -0.041 0.000 2.131 124 L HA -0.071 4.279 4.340 0.017 0.000 0.210 124 L C 1.841 178.709 176.870 -0.002 0.000 1.092 124 L CA 1.575 56.397 54.840 -0.031 0.000 0.759 124 L CB -1.293 40.728 42.059 -0.063 0.000 0.903 124 L HN 0.745 nan 8.230 nan 0.000 0.435 125 G N 0.349 109.154 108.800 0.008 0.000 2.179 125 G HA2 -0.323 3.647 3.960 0.017 0.000 0.257 125 G HA3 -0.323 3.647 3.960 0.017 0.000 0.257 125 G C 0.556 175.468 174.900 0.020 0.000 1.010 125 G CA 0.692 45.796 45.100 0.006 0.000 0.736 125 G HN 0.600 nan 8.290 nan 0.000 0.513 126 D N -0.419 120.012 120.400 0.052 0.000 2.289 126 D HA 0.027 4.678 4.640 0.017 0.000 0.207 126 D C 1.464 177.807 176.300 0.073 0.000 0.966 126 D CA 0.166 54.209 54.000 0.072 0.000 0.868 126 D CB -0.141 40.731 40.800 0.122 0.000 0.943 126 D HN 0.517 nan 8.370 nan 0.000 0.514 127 L N 1.089 122.358 121.223 0.077 0.000 2.397 127 L HA 0.140 4.490 4.340 0.017 0.000 0.271 127 L C 1.040 177.931 176.870 0.035 0.000 1.148 127 L CA -0.434 54.446 54.840 0.066 0.000 0.825 127 L CB 0.788 42.896 42.059 0.082 0.000 1.117 127 L HN -0.091 nan 8.230 nan 0.000 0.456 128 Q N 1.126 120.954 119.800 0.047 0.000 2.796 128 Q HA 0.304 4.655 4.340 0.017 0.000 0.178 128 Q C 1.217 177.256 176.000 0.066 0.000 1.063 128 Q CA -0.373 55.452 55.803 0.036 0.000 0.848 128 Q CB 0.117 28.881 28.738 0.044 0.000 3.016 128 Q HN 0.589 nan 8.270 nan 0.000 0.413 129 T N -0.135 114.474 114.554 0.092 0.000 2.812 129 T HA 0.048 4.409 4.350 0.017 0.000 0.264 129 T C 0.516 175.383 174.700 0.277 0.000 1.042 129 T CA 0.757 62.958 62.100 0.168 0.000 1.140 129 T CB 0.150 69.120 68.868 0.170 0.000 0.870 129 T HN 0.154 nan 8.240 nan 0.000 0.445 130 V N 2.204 122.255 119.914 0.228 0.000 2.447 130 V HA 0.393 4.523 4.120 0.017 0.000 0.292 130 V C -0.654 175.525 176.094 0.143 0.000 1.021 130 V CA -0.724 61.719 62.300 0.238 0.000 0.850 130 V CB 1.725 33.647 31.823 0.165 0.000 1.005 130 V HN 0.196 nan 8.190 nan 0.000 0.426 131 T N 4.096 118.736 114.554 0.143 0.000 2.812 131 T HA 0.437 4.797 4.350 0.017 0.000 0.282 131 T C -0.307 174.435 174.700 0.069 0.000 0.990 131 T CA -0.560 61.591 62.100 0.085 0.000 0.960 131 T CB 1.011 69.923 68.868 0.073 0.000 0.948 131 T HN 0.650 nan 8.240 nan 0.000 0.438 132 N N 2.783 121.500 118.700 0.028 0.000 2.457 132 N HA 0.507 5.257 4.740 0.017 0.000 0.250 132 N C -0.818 174.647 175.510 -0.075 0.000 0.982 132 N CA -0.479 52.573 53.050 0.003 0.000 0.941 132 N CB 1.009 39.500 38.487 0.006 0.000 1.120 132 N HN 0.415 nan 8.380 nan 0.000 0.505 133 L N 1.532 122.678 121.223 -0.129 0.000 2.344 133 L HA 0.547 4.898 4.340 0.017 0.000 0.272 133 L C 0.058 176.673 176.870 -0.425 0.000 1.035 133 L CA -0.855 53.776 54.840 -0.348 0.000 0.807 133 L CB 1.565 43.357 42.059 -0.445 0.000 1.237 133 L HN 0.409 nan 8.230 nan 0.000 0.442 134 K N 1.559 121.573 120.400 -0.644 0.000 2.601 134 K HA 0.446 4.777 4.320 0.017 0.000 0.249 134 K C -1.716 174.523 176.600 -0.603 0.000 0.966 134 K CA -0.348 55.669 56.287 -0.449 0.000 0.827 134 K CB 1.017 33.385 32.500 -0.220 0.000 1.178 134 K HN 0.229 nan 8.250 nan 0.000 0.437 135 F N 4.213 124.154 119.950 -0.015 0.000 2.310 135 F HA 0.347 4.884 4.527 0.017 0.000 0.365 135 F C 1.255 177.052 175.800 -0.005 0.000 1.080 135 F CA 0.093 58.087 58.000 -0.010 0.000 1.187 135 F CB 1.157 40.148 39.000 -0.015 0.000 1.465 135 F HN 0.915 nan 8.300 nan 0.000 0.496 136 G N 2.978 111.844 108.800 0.111 0.000 4.430 136 G HA2 -0.465 3.506 3.960 0.017 0.000 0.332 136 G HA3 -0.465 3.506 3.960 0.017 0.000 0.332 136 G C 1.446 176.372 174.900 0.043 0.000 1.338 136 G CA 0.889 46.032 45.100 0.071 0.000 1.024 136 G HN 0.551 nan 8.290 nan 0.000 0.750 137 N N 0.165 118.899 118.700 0.056 0.000 2.454 137 N HA 0.260 5.011 4.740 0.017 0.000 0.177 137 N C 1.144 176.676 175.510 0.037 0.000 1.049 137 N CA 0.676 53.747 53.050 0.035 0.000 0.887 137 N CB -0.071 38.439 38.487 0.038 0.000 1.095 137 N HN 0.471 nan 8.380 nan 0.000 0.446 138 M N 1.322 120.972 119.600 0.082 0.000 2.243 138 M HA 0.220 4.711 4.480 0.017 0.000 0.341 138 M C -0.210 176.132 176.300 0.069 0.000 1.130 138 M CA 0.361 55.723 55.300 0.103 0.000 1.162 138 M CB 0.748 33.455 32.600 0.177 0.000 1.497 138 M HN -0.035 nan 8.290 nan 0.000 0.456 139 K N 1.228 121.651 120.400 0.039 0.000 2.324 139 K HA 0.769 5.099 4.320 0.017 0.000 0.253 139 K C -1.572 175.051 176.600 0.039 0.000 0.932 139 K CA -0.770 55.515 56.287 -0.005 0.000 0.799 139 K CB 2.066 34.547 32.500 -0.030 0.000 1.154 139 K HN 0.396 nan 8.250 nan 0.000 0.425 140 V N 2.025 121.964 119.914 0.042 0.000 2.623 140 V HA 0.273 4.404 4.120 0.017 0.000 0.304 140 V C -0.860 175.294 176.094 0.099 0.000 1.054 140 V CA -0.809 61.554 62.300 0.106 0.000 0.882 140 V CB 1.798 33.769 31.823 0.248 0.000 1.002 140 V HN 0.786 nan 8.190 nan 0.000 0.424 141 E N 2.765 123.065 120.200 0.166 0.000 2.171 141 E HA 0.636 4.997 4.350 0.017 0.000 0.271 141 E C -0.509 176.243 176.600 0.253 0.000 0.916 141 E CA -0.452 56.076 56.400 0.214 0.000 0.774 141 E CB 1.808 31.691 29.700 0.305 0.000 1.128 141 E HN 0.829 nan 8.360 nan 0.000 0.403 142 T N 1.190 115.879 114.554 0.227 0.000 2.902 142 T HA 0.585 4.946 4.350 0.017 0.000 0.283 142 T C -0.695 174.224 174.700 0.365 0.000 1.009 142 T CA -0.737 61.515 62.100 0.253 0.000 1.051 142 T CB 0.913 69.887 68.868 0.176 0.000 0.999 142 T HN 0.342 nan 8.240 nan 0.000 0.474 143 F N 3.049 123.106 119.950 0.177 0.000 2.585 143 F HA 0.485 5.020 4.527 0.015 0.000 0.319 143 F C -1.881 174.014 175.800 0.159 0.000 1.165 143 F CA -2.141 55.956 58.000 0.162 0.000 0.949 143 F CB 1.510 40.622 39.000 0.187 0.000 1.218 143 F HN 0.786 nan 8.300 nan 0.000 0.453 144 Y N 9.547 129.570 120.300 -0.463 0.000 2.425 144 Y HA 0.462 5.024 4.550 0.021 0.000 0.347 144 Y C -1.928 173.362 175.900 -1.018 0.000 0.976 144 Y CA -2.530 55.255 58.100 -0.525 0.000 1.190 144 Y CB 1.182 39.484 38.460 -0.264 0.000 1.136 144 Y HN 0.449 nan 8.280 nan 0.000 0.517 145 P HA 0.281 nan 4.420 nan 0.000 0.257 145 P C 0.121 176.906 177.300 -0.858 0.000 1.241 145 P CA 1.049 63.485 63.100 -1.106 0.000 0.816 145 P CB 0.816 32.144 31.700 -0.621 0.000 1.150 146 G N 0.251 108.210 108.800 -1.403 0.000 2.353 146 G HA2 -0.078 3.893 3.960 0.017 0.000 0.615 146 G HA3 -0.078 3.893 3.960 0.017 0.000 0.615 146 G C -1.391 173.106 174.900 -0.671 0.000 1.280 146 G CA -0.990 43.556 45.100 -0.924 0.000 1.000 146 G HN 0.056 nan 8.290 nan 0.000 0.516 147 K N 0.007 120.188 120.400 -0.365 0.000 2.295 147 K HA 0.574 4.905 4.320 0.017 0.000 0.270 147 K C 0.957 177.391 176.600 -0.276 0.000 1.011 147 K CA 0.420 56.503 56.287 -0.339 0.000 0.953 147 K CB 1.392 33.545 32.500 -0.578 0.000 0.956 147 K HN 1.126 nan 8.250 nan 0.000 0.477 148 G N 0.138 108.704 108.800 -0.391 0.000 3.507 148 G HA2 -0.129 3.842 3.960 0.017 0.000 0.162 148 G HA3 -0.129 3.842 3.960 0.017 0.000 0.162 148 G C 0.573 174.756 174.900 -1.194 0.000 1.230 148 G CA -0.115 44.468 45.100 -0.861 0.000 1.412 148 G HN 0.734 nan 8.290 nan 0.000 0.723 149 H N 1.274 119.267 119.070 -1.794 0.000 2.390 149 H HA 0.067 4.633 4.556 0.016 0.000 0.298 149 H C 1.265 176.267 175.328 -0.542 0.000 1.106 149 H CA 2.751 58.072 56.048 -1.212 0.000 1.297 149 H CB -0.080 29.225 29.762 -0.762 0.000 1.375 149 H HN 0.607 nan 8.280 nan 0.000 0.509 150 T N -3.899 110.337 114.554 -0.531 0.000 2.778 150 T HA 0.167 4.527 4.350 0.017 0.000 0.293 150 T C 0.815 175.423 174.700 -0.153 0.000 1.144 150 T CA -0.419 61.478 62.100 -0.338 0.000 1.010 150 T CB 1.495 70.074 68.868 -0.481 0.000 1.325 150 T HN 0.265 nan 8.240 nan 0.000 0.515 151 E N 0.149 120.309 120.200 -0.067 0.000 2.285 151 E HA -0.123 4.237 4.350 0.017 0.000 0.194 151 E C 0.869 177.409 176.600 -0.100 0.000 0.997 151 E CA 1.403 57.661 56.400 -0.235 0.000 0.845 151 E CB 0.049 29.648 29.700 -0.168 0.000 0.782 151 E HN 0.710 nan 8.360 nan 0.000 0.491 152 D N -0.025 120.337 120.400 -0.062 0.000 2.398 152 D HA -0.098 4.552 4.640 0.017 0.000 0.210 152 D C 0.036 176.402 176.300 0.110 0.000 1.094 152 D CA -0.355 53.641 54.000 -0.006 0.000 0.839 152 D CB -0.847 39.910 40.800 -0.073 0.000 0.963 152 D HN 0.206 nan 8.370 nan 0.000 0.506 153 N N 1.754 120.473 118.700 0.032 0.000 2.292 153 N HA 0.011 4.762 4.740 0.017 0.000 0.258 153 N C 0.425 175.982 175.510 0.079 0.000 1.261 153 N CA 0.051 53.115 53.050 0.022 0.000 0.845 153 N CB 0.661 39.064 38.487 -0.141 0.000 1.064 153 N HN 0.318 nan 8.380 nan 0.000 0.471 154 I N -1.655 118.977 120.570 0.103 0.000 2.957 154 I HA 0.678 4.859 4.170 0.017 0.000 0.310 154 I C -0.188 175.987 176.117 0.097 0.000 1.063 154 I CA -1.407 59.952 61.300 0.098 0.000 1.033 154 I CB 1.913 39.997 38.000 0.139 0.000 1.230 154 I HN 0.408 nan 8.210 nan 0.000 0.447 155 V N 1.720 121.713 119.914 0.131 0.000 2.919 155 V HA 0.802 4.933 4.120 0.017 0.000 0.316 155 V C -0.545 175.684 176.094 0.224 0.000 1.077 155 V CA -0.686 61.722 62.300 0.180 0.000 0.977 155 V CB 1.696 33.660 31.823 0.234 0.000 1.039 155 V HN 0.650 nan 8.190 nan 0.000 0.441 156 V N 2.806 122.835 119.914 0.192 0.000 2.540 156 V HA 0.480 4.611 4.120 0.017 0.000 0.302 156 V C -0.839 175.381 176.094 0.211 0.000 1.035 156 V CA -0.371 62.044 62.300 0.193 0.000 0.873 156 V CB 1.821 33.722 31.823 0.130 0.000 0.992 156 V HN 1.065 nan 8.190 nan 0.000 0.428 157 W N 6.337 127.598 121.300 -0.064 0.000 2.587 157 W HA 0.629 5.299 4.660 0.016 0.000 0.324 157 W C -1.799 174.672 176.519 -0.081 0.000 1.040 157 W CA -0.942 56.277 57.345 -0.209 0.000 1.222 157 W CB 1.782 30.946 29.460 -0.494 0.000 1.381 157 W HN 0.438 nan 8.180 nan 0.000 0.483 158 L N 9.375 130.245 121.223 -0.588 0.000 2.335 158 L HA 0.224 4.574 4.340 0.017 0.000 0.268 158 L C -1.074 175.253 176.870 -0.905 0.000 1.037 158 L CA -1.688 52.865 54.840 -0.478 0.000 0.895 158 L CB 1.273 43.232 42.059 -0.167 0.000 1.266 158 L HN 0.261 nan 8.230 nan 0.000 0.439 159 P HA -0.221 nan 4.420 nan 0.000 0.216 159 P C 0.913 177.981 177.300 -0.385 0.000 1.150 159 P CA 1.375 64.141 63.100 -0.557 0.000 0.837 159 P CB 0.406 32.044 31.700 -0.104 0.000 0.786 160 Q N -1.622 117.946 119.800 -0.388 0.000 2.439 160 Q HA -0.124 4.226 4.340 0.017 0.000 0.211 160 Q C 0.788 176.310 176.000 -0.798 0.000 0.978 160 Q CA 1.175 56.640 55.803 -0.563 0.000 0.897 160 Q CB -0.398 27.938 28.738 -0.669 0.000 0.956 160 Q HN 0.507 nan 8.270 nan 0.000 0.483 161 Y N -1.865 118.271 120.300 -0.274 0.000 2.666 161 Y HA 0.240 4.800 4.550 0.017 0.000 0.260 161 Y C -0.145 175.563 175.900 -0.320 0.000 1.089 161 Y CA -0.788 57.168 58.100 -0.239 0.000 1.246 161 Y CB 0.342 38.676 38.460 -0.208 0.000 1.353 161 Y HN -0.005 nan 8.280 nan 0.000 0.558 162 N N 1.567 119.997 118.700 -0.450 0.000 2.738 162 N HA -0.158 4.593 4.740 0.017 0.000 0.249 162 N C -0.988 174.183 175.510 -0.566 0.000 1.047 162 N CA 0.229 52.864 53.050 -0.693 0.000 0.707 162 N CB -0.640 37.813 38.487 -0.056 0.000 0.937 162 N HN 0.130 nan 8.380 nan 0.000 0.545 163 I N 1.171 121.350 120.570 -0.653 0.000 2.460 163 I HA 0.403 4.584 4.170 0.017 0.000 0.298 163 I C 0.240 176.272 176.117 -0.141 0.000 0.989 163 I CA -0.541 60.608 61.300 -0.253 0.000 1.173 163 I CB 1.687 39.582 38.000 -0.175 0.000 1.338 163 I HN 0.030 nan 8.210 nan 0.000 0.456 164 L N 6.840 128.134 121.223 0.117 0.000 2.381 164 L HA 0.513 4.864 4.340 0.017 0.000 0.274 164 L C -0.878 176.062 176.870 0.117 0.000 0.988 164 L CA -0.422 54.551 54.840 0.221 0.000 0.824 164 L CB 1.821 44.053 42.059 0.288 0.000 1.263 164 L HN 0.268 nan 8.230 nan 0.000 0.410 165 V N 5.605 125.581 119.914 0.103 0.000 2.348 165 V HA 0.396 4.527 4.120 0.017 0.000 0.270 165 V C 1.101 177.252 176.094 0.095 0.000 1.037 165 V CA 0.245 62.585 62.300 0.067 0.000 0.872 165 V CB 0.757 32.607 31.823 0.045 0.000 1.002 165 V HN 0.960 nan 8.190 nan 0.000 0.464 166 G N 3.008 111.862 108.800 0.090 0.000 2.603 166 G HA2 0.442 4.412 3.960 0.017 0.000 0.214 166 G HA3 0.442 4.412 3.960 0.017 0.000 0.214 166 G C 0.834 175.786 174.900 0.087 0.000 1.140 166 G CA 0.563 45.727 45.100 0.108 0.000 0.800 166 G HN 1.335 nan 8.290 nan 0.000 0.533 170 V N 2.497 122.570 119.914 0.266 0.000 2.448 170 V HA 0.565 4.695 4.120 0.017 0.000 0.295 170 V C -0.257 175.954 176.094 0.195 0.000 1.025 170 V CA -0.771 61.663 62.300 0.224 0.000 0.859 170 V CB 1.656 33.579 31.823 0.167 0.000 0.988 170 V HN -0.012 nan 8.190 nan 0.000 0.431 171 K N 2.287 122.798 120.400 0.185 0.000 2.095 171 K HA 0.605 4.935 4.320 0.017 0.000 0.252 171 K C 0.322 177.061 176.600 0.232 0.000 0.977 171 K CA -0.293 56.107 56.287 0.188 0.000 0.900 171 K CB 1.994 34.572 32.500 0.130 0.000 1.060 171 K HN 0.827 nan 8.250 nan 0.000 0.449 172 S N -1.078 114.733 115.700 0.184 0.000 2.707 172 S HA 0.206 4.686 4.470 0.017 0.000 0.276 172 S C 0.280 174.877 174.600 -0.005 0.000 1.179 172 S CA -0.657 57.602 58.200 0.098 0.000 0.992 172 S CB 0.651 63.896 63.200 0.076 0.000 1.030 172 S HN 0.535 nan 8.310 nan 0.000 0.554 173 T N -0.849 113.612 114.554 -0.156 0.000 3.842 173 T HA 0.464 4.824 4.350 0.017 0.000 0.267 173 T C 0.723 175.361 174.700 -0.104 0.000 1.173 173 T CA 0.034 61.953 62.100 -0.301 0.000 1.142 173 T CB -1.215 67.505 68.868 -0.247 0.000 1.191 173 T HN 1.269 nan 8.240 nan 0.000 0.895 174 S N 0.239 115.929 115.700 -0.017 0.000 1.853 174 S HA 0.270 4.751 4.470 0.017 0.000 0.218 174 S C 0.605 175.252 174.600 0.079 0.000 0.823 174 S CA -0.049 58.170 58.200 0.032 0.000 1.614 174 S CB -0.658 62.563 63.200 0.036 0.000 1.088 174 S HN 1.082 nan 8.310 nan 0.000 0.475 175 A N 2.349 125.252 122.820 0.138 0.000 2.310 175 A HA 0.677 5.007 4.320 0.017 0.000 0.300 175 A C 0.813 178.482 177.584 0.143 0.000 1.269 175 A CA -0.433 51.686 52.037 0.136 0.000 0.909 175 A CB 0.283 19.369 19.000 0.143 0.000 1.144 175 A HN 0.216 nan 8.150 nan 0.000 0.540 176 K N 1.498 121.944 120.400 0.077 0.000 2.374 176 K HA 0.149 4.479 4.320 0.017 0.000 0.196 176 K C -0.485 176.117 176.600 0.003 0.000 1.023 176 K CA 0.396 56.711 56.287 0.047 0.000 1.103 176 K CB 0.340 32.864 32.500 0.040 0.000 0.848 176 K HN 0.699 nan 8.250 nan 0.000 0.528 177 D N -0.416 119.986 120.400 0.004 0.000 2.533 177 D HA 0.252 4.903 4.640 0.017 0.000 0.247 177 D C 0.907 177.195 176.300 -0.020 0.000 1.056 177 D CA -0.683 53.311 54.000 -0.010 0.000 1.054 177 D CB 1.466 42.274 40.800 0.014 0.000 1.400 177 D HN -0.221 nan 8.370 nan 0.000 0.533 178 L N 0.353 121.569 121.223 -0.012 0.000 2.607 178 L HA 0.235 4.586 4.340 0.017 0.000 0.228 178 L C 1.359 178.321 176.870 0.154 0.000 1.123 178 L CA 0.472 55.321 54.840 0.015 0.000 0.890 178 L CB -0.281 41.759 42.059 -0.031 0.000 1.103 178 L HN 0.737 nan 8.230 nan 0.000 0.468 179 G N 0.810 109.672 108.800 0.103 0.000 2.525 179 G HA2 -0.306 3.664 3.960 0.017 0.000 0.248 179 G HA3 -0.306 3.664 3.960 0.017 0.000 0.248 179 G C -0.261 174.716 174.900 0.129 0.000 1.238 179 G CA -0.281 44.887 45.100 0.113 0.000 0.926 179 G HN 0.377 nan 8.290 nan 0.000 0.574 180 N N 0.971 119.759 118.700 0.147 0.000 2.399 180 N HA 0.377 5.128 4.740 0.017 0.000 0.259 180 N C 1.079 176.659 175.510 0.117 0.000 1.160 180 N CA 0.460 53.573 53.050 0.106 0.000 0.946 180 N CB 1.438 39.966 38.487 0.069 0.000 1.156 180 N HN 1.128 nan 8.380 nan 0.000 0.489 181 V N 0.190 120.160 119.914 0.093 0.000 3.421 181 V HA 0.352 4.483 4.120 0.017 0.000 0.316 181 V C 1.577 177.673 176.094 0.003 0.000 1.347 181 V CA 0.110 62.461 62.300 0.085 0.000 1.183 181 V CB -0.305 31.590 31.823 0.120 0.000 1.092 181 V HN 0.572 nan 8.190 nan 0.000 0.433 182 A N 1.064 123.880 122.820 -0.006 0.000 1.908 182 A HA -0.170 4.160 4.320 0.017 0.000 0.218 182 A C 1.671 179.223 177.584 -0.054 0.000 1.181 182 A CA 2.226 54.249 52.037 -0.024 0.000 0.627 182 A CB -0.386 18.611 19.000 -0.006 0.000 0.818 182 A HN 0.596 nan 8.150 nan 0.000 0.445 183 D N -0.856 119.514 120.400 -0.050 0.000 2.462 183 D HA 0.438 5.089 4.640 0.017 0.000 0.221 183 D C 0.385 176.582 176.300 -0.173 0.000 1.173 183 D CA 0.550 54.507 54.000 -0.072 0.000 0.831 183 D CB 0.191 41.027 40.800 0.060 0.000 1.001 183 D HN 0.425 nan 8.370 nan 0.000 0.499 184 A N 0.210 122.909 122.820 -0.202 0.000 2.271 184 A HA 0.476 4.806 4.320 0.017 0.000 0.288 184 A C -0.903 176.516 177.584 -0.275 0.000 1.094 184 A CA -0.288 51.648 52.037 -0.169 0.000 0.828 184 A CB 0.466 19.465 19.000 -0.002 0.000 1.091 184 A HN 0.085 nan 8.150 nan 0.000 0.493 185 Y N 1.535 121.816 120.300 -0.032 0.000 2.837 185 Y HA 0.290 4.848 4.550 0.015 0.000 0.356 185 Y C 1.342 177.348 175.900 0.178 0.000 1.035 185 Y CA -0.488 57.633 58.100 0.035 0.000 1.165 185 Y CB 0.906 39.352 38.460 -0.024 0.000 1.147 185 Y HN 0.495 nan 8.280 nan 0.000 0.628 186 V N -1.461 118.621 119.914 0.280 0.000 2.688 186 V HA -0.288 3.842 4.120 0.017 0.000 0.256 186 V C 1.239 177.464 176.094 0.218 0.000 1.084 186 V CA 2.438 64.923 62.300 0.309 0.000 1.103 186 V CB -0.378 31.541 31.823 0.160 0.000 0.688 186 V HN 0.625 nan 8.190 nan 0.000 0.480 187 N N 0.606 119.413 118.700 0.179 0.000 2.207 187 N HA -0.055 4.695 4.740 0.017 0.000 0.182 187 N C 1.766 177.362 175.510 0.144 0.000 1.020 187 N CA 1.304 54.432 53.050 0.130 0.000 0.858 187 N CB -0.175 38.371 38.487 0.099 0.000 0.991 187 N HN 0.564 nan 8.380 nan 0.000 0.427 188 E N -0.225 120.083 120.200 0.179 0.000 2.299 188 E HA -0.079 4.281 4.350 0.017 0.000 0.193 188 E C 1.094 177.795 176.600 0.169 0.000 0.998 188 E CA 0.109 56.584 56.400 0.124 0.000 0.851 188 E CB -0.073 29.664 29.700 0.061 0.000 0.795 188 E HN 0.395 nan 8.360 nan 0.000 0.492 189 W N 1.624 122.936 121.300 0.021 0.000 2.321 189 W HA -0.202 4.494 4.660 0.060 0.000 0.306 189 W C 1.866 178.377 176.519 -0.012 0.000 1.217 189 W CA 1.711 59.059 57.345 0.005 0.000 1.257 189 W CB -0.619 28.860 29.460 0.031 0.000 1.145 189 W HN 0.028 nan 8.180 nan 0.000 0.509 190 S N -0.563 115.260 115.700 0.205 0.000 2.368 190 S HA -0.162 4.319 4.470 0.017 0.000 0.224 190 S C 1.761 176.405 174.600 0.073 0.000 1.029 190 S CA 2.010 60.256 58.200 0.077 0.000 0.988 190 S CB -0.653 62.558 63.200 0.019 0.000 0.838 190 S HN 0.225 nan 8.310 nan 0.000 0.462 191 T N 1.930 116.524 114.554 0.067 0.000 2.821 191 T HA -0.023 4.338 4.350 0.017 0.000 0.267 191 T C 2.129 176.839 174.700 0.017 0.000 1.046 191 T CA 1.285 63.403 62.100 0.031 0.000 1.139 191 T CB -0.295 68.583 68.868 0.015 0.000 0.871 191 T HN 0.314 nan 8.240 nan 0.000 0.454 192 S N 1.145 116.859 115.700 0.023 0.000 2.368 192 S HA 0.036 4.517 4.470 0.017 0.000 0.224 192 S C 2.018 176.631 174.600 0.022 0.000 1.029 192 S CA 0.811 58.986 58.200 -0.042 0.000 0.988 192 S CB -0.363 62.775 63.200 -0.103 0.000 0.838 192 S HN 0.423 nan 8.310 nan 0.000 0.462 193 I N 1.550 122.186 120.570 0.110 0.000 2.361 193 I HA -0.144 4.037 4.170 0.017 0.000 0.251 193 I C 2.458 178.618 176.117 0.072 0.000 1.133 193 I CA 0.989 62.359 61.300 0.117 0.000 1.413 193 I CB -0.251 37.829 38.000 0.132 0.000 1.073 193 I HN 0.196 nan 8.210 nan 0.000 0.424 194 E N 0.663 120.891 120.200 0.047 0.000 2.150 194 E HA -0.165 4.196 4.350 0.017 0.000 0.193 194 E C 1.752 178.361 176.600 0.016 0.000 0.985 194 E CA 0.959 57.373 56.400 0.024 0.000 0.814 194 E CB -0.448 29.259 29.700 0.012 0.000 0.752 194 E HN 0.613 nan 8.360 nan 0.000 0.466 195 N N 0.211 118.929 118.700 0.030 0.000 2.166 195 N HA -0.128 4.622 4.740 0.017 0.000 0.186 195 N C 1.940 177.507 175.510 0.095 0.000 1.019 195 N CA 1.038 54.127 53.050 0.065 0.000 0.856 195 N CB 0.166 38.699 38.487 0.077 0.000 0.993 195 N HN -0.046 nan 8.380 nan 0.000 0.426 196 V N 1.762 121.754 119.914 0.130 0.000 2.307 196 V HA -0.193 3.937 4.120 0.017 0.000 0.245 196 V C 2.242 178.326 176.094 -0.016 0.000 1.045 196 V CA 1.352 63.732 62.300 0.134 0.000 1.024 196 V CB -0.496 31.456 31.823 0.215 0.000 0.651 196 V HN 0.295 nan 8.190 nan 0.000 0.449 197 L N -0.094 121.136 121.223 0.011 0.000 2.083 197 L HA -0.213 4.137 4.340 0.017 0.000 0.209 197 L C 2.587 179.409 176.870 -0.081 0.000 1.083 197 L CA 1.878 56.711 54.840 -0.012 0.000 0.752 197 L CB -0.544 41.521 42.059 0.010 0.000 0.899 197 L HN 0.335 nan 8.230 nan 0.000 0.433 198 K N 0.214 120.548 120.400 -0.110 0.000 2.103 198 K HA -0.173 4.157 4.320 0.017 0.000 0.204 198 K C 2.349 178.785 176.600 -0.274 0.000 1.052 198 K CA 0.946 57.146 56.287 -0.145 0.000 0.945 198 K CB 0.092 32.528 32.500 -0.108 0.000 0.722 198 K HN 0.121 nan 8.250 nan 0.000 0.443 199 R N -0.558 119.662 120.500 -0.466 0.000 2.075 199 R HA -0.062 4.289 4.340 0.017 0.000 0.226 199 R C -0.060 175.679 176.300 -0.935 0.000 1.114 199 R CA 0.983 56.577 56.100 -0.843 0.000 0.972 199 R CB 0.168 29.619 30.300 -1.415 0.000 0.869 199 R HN 0.085 nan 8.270 nan 0.000 0.437 200 Y N -0.105 119.941 120.300 -0.423 0.000 2.712 200 Y HA 0.324 4.883 4.550 0.014 0.000 0.328 200 Y C 0.502 176.248 175.900 -0.256 0.000 0.995 200 Y CA -0.887 56.892 58.100 -0.535 0.000 1.283 200 Y CB 1.262 39.168 38.460 -0.923 0.000 1.092 200 Y HN -0.146 nan 8.280 nan 0.000 0.519 201 R N 1.359 121.824 120.500 -0.058 0.000 2.299 201 R HA 0.063 4.414 4.340 0.017 0.000 0.197 201 R C -0.235 176.096 176.300 0.052 0.000 0.971 201 R CA 0.377 56.473 56.100 -0.008 0.000 1.030 201 R CB -0.019 30.266 30.300 -0.025 0.000 0.932 201 R HN 0.462 nan 8.270 nan 0.000 0.477 202 N N 0.101 118.865 118.700 0.108 0.000 2.690 202 N HA 0.206 4.957 4.740 0.017 0.000 0.255 202 N C -1.616 174.061 175.510 0.277 0.000 1.195 202 N CA -0.351 52.793 53.050 0.156 0.000 0.790 202 N CB 0.426 38.999 38.487 0.143 0.000 1.216 202 N HN -0.028 nan 8.380 nan 0.000 0.528 203 I N 2.115 122.830 120.570 0.241 0.000 2.336 203 I HA 0.289 4.470 4.170 0.017 0.000 0.292 203 I C 1.164 177.390 176.117 0.182 0.000 0.991 203 I CA -0.579 60.909 61.300 0.313 0.000 1.227 203 I CB 1.514 39.676 38.000 0.270 0.000 1.366 203 I HN 0.466 nan 8.210 nan 0.000 0.466 204 N N 3.577 122.363 118.700 0.142 0.000 2.251 204 N HA 0.160 4.910 4.740 0.017 0.000 0.181 204 N C 0.261 175.802 175.510 0.052 0.000 1.019 204 N CA 0.365 53.458 53.050 0.070 0.000 0.862 204 N CB 0.279 38.787 38.487 0.034 0.000 0.992 204 N HN 0.703 nan 8.380 nan 0.000 0.429 205 A N 0.152 123.004 122.820 0.054 0.000 2.587 205 A HA 0.657 4.987 4.320 0.017 0.000 0.293 205 A C -1.546 176.075 177.584 0.062 0.000 1.087 205 A CA -0.455 51.603 52.037 0.036 0.000 0.692 205 A CB 1.634 20.631 19.000 -0.006 0.000 1.291 205 A HN -0.121 nan 8.150 nan 0.000 0.407 206 V N 1.051 120.998 119.914 0.054 0.000 2.577 206 V HA 0.459 4.590 4.120 0.017 0.000 0.303 206 V C -0.729 175.392 176.094 0.044 0.000 1.042 206 V CA -0.558 61.784 62.300 0.071 0.000 0.872 206 V CB 1.749 33.627 31.823 0.092 0.000 0.998 206 V HN 0.733 nan 8.190 nan 0.000 0.423 207 V N 7.405 127.341 119.914 0.038 0.000 2.318 207 V HA 0.369 4.499 4.120 0.017 0.000 0.271 207 V C -1.907 174.204 176.094 0.027 0.000 1.030 207 V CA -1.563 60.746 62.300 0.014 0.000 0.844 207 V CB 1.325 33.139 31.823 -0.015 0.000 1.015 207 V HN 0.705 nan 8.190 nan 0.000 0.460 208 P HA 0.168 nan 4.420 nan 0.000 0.274 208 P C 1.062 178.378 177.300 0.026 0.000 1.246 208 P CA -0.066 63.071 63.100 0.061 0.000 0.795 208 P CB 1.422 33.174 31.700 0.086 0.000 1.006 209 G N 0.358 109.188 108.800 0.050 0.000 2.442 209 G HA2 -0.114 3.856 3.960 0.017 0.000 0.219 209 G HA3 -0.114 3.856 3.960 0.017 0.000 0.219 209 G C 0.565 175.371 174.900 -0.157 0.000 1.141 209 G CA 0.775 45.866 45.100 -0.015 0.000 0.763 209 G HN 0.640 nan 8.290 nan 0.000 0.554 210 H N -1.312 117.770 119.070 0.020 0.000 2.851 210 H HA 0.502 5.067 4.556 0.016 0.000 0.372 210 H C 0.494 175.852 175.328 0.049 0.000 1.158 210 H CA -0.162 55.914 56.048 0.046 0.000 1.159 210 H CB 1.871 31.677 29.762 0.075 0.000 1.757 210 H HN 0.526 nan 8.280 nan 0.000 0.546 211 G N 1.972 110.865 108.800 0.155 0.000 2.549 211 G HA2 -0.167 3.803 3.960 0.017 0.000 0.404 211 G HA3 -0.167 3.803 3.960 0.017 0.000 0.404 211 G C -1.045 173.887 174.900 0.053 0.000 1.292 211 G CA -0.895 44.264 45.100 0.100 0.000 0.935 211 G HN 0.532 nan 8.290 nan 0.000 0.512 212 E N -0.866 119.356 120.200 0.036 0.000 2.349 212 E HA 0.544 4.905 4.350 0.017 0.000 0.265 212 E C 0.746 177.352 176.600 0.010 0.000 1.064 212 E CA -0.692 55.718 56.400 0.017 0.000 0.886 212 E CB 1.224 30.929 29.700 0.007 0.000 1.036 212 E HN 0.630 nan 8.360 nan 0.000 0.413 213 V N 1.472 121.386 119.914 0.000 0.000 2.999 213 V HA 0.398 4.528 4.120 0.017 0.000 0.307 213 V C 0.906 177.000 176.094 -0.000 0.000 1.084 213 V CA 1.145 63.444 62.300 -0.002 0.000 1.155 213 V CB 0.859 32.672 31.823 -0.017 0.000 0.975 213 V HN 0.848 nan 8.190 nan 0.000 0.490 214 G N 2.325 111.131 108.800 0.009 0.000 3.039 214 G HA2 0.666 4.637 3.960 0.017 0.000 0.202 214 G HA3 0.666 4.637 3.960 0.017 0.000 0.202 214 G C -1.314 173.600 174.900 0.024 0.000 1.151 214 G CA 0.259 45.365 45.100 0.010 0.000 0.836 214 G HN 0.729 nan 8.290 nan 0.000 0.598 215 D N -1.436 118.985 120.400 0.034 0.000 3.009 215 D HA 0.208 4.858 4.640 0.017 0.000 0.318 215 D C 1.067 177.407 176.300 0.066 0.000 1.273 215 D CA -0.621 53.410 54.000 0.051 0.000 1.001 215 D CB 0.898 41.723 40.800 0.041 0.000 1.411 215 D HN 0.440 nan 8.370 nan 0.000 0.577 216 K N -0.281 120.163 120.400 0.074 0.000 2.228 216 K HA -0.149 4.182 4.320 0.017 0.000 0.205 216 K C 1.773 178.414 176.600 0.068 0.000 1.045 216 K CA 1.916 58.249 56.287 0.077 0.000 0.931 216 K CB -0.914 31.627 32.500 0.070 0.000 0.727 216 K HN 0.508 nan 8.250 nan 0.000 0.458 217 G N 1.006 109.838 108.800 0.055 0.000 2.498 217 G HA2 -0.197 3.774 3.960 0.017 0.000 0.219 217 G HA3 -0.197 3.774 3.960 0.017 0.000 0.219 217 G C 1.370 176.315 174.900 0.076 0.000 1.119 217 G CA 0.448 45.579 45.100 0.051 0.000 0.766 217 G HN 0.239 nan 8.290 nan 0.000 0.552 218 L N -0.439 120.833 121.223 0.081 0.000 2.109 218 L HA 0.077 4.427 4.340 0.017 0.000 0.207 218 L C 2.814 179.773 176.870 0.147 0.000 1.086 218 L CA 0.421 55.332 54.840 0.119 0.000 0.760 218 L CB -0.254 41.865 42.059 0.100 0.000 0.910 218 L HN 0.224 nan 8.230 nan 0.000 0.437 219 L N -0.575 120.715 121.223 0.112 0.000 2.056 219 L HA -0.207 4.144 4.340 0.017 0.000 0.207 219 L C 2.449 179.357 176.870 0.062 0.000 1.078 219 L CA 1.066 55.962 54.840 0.094 0.000 0.749 219 L CB -0.384 41.730 42.059 0.092 0.000 0.901 219 L HN 0.243 nan 8.230 nan 0.000 0.433 220 L N -1.015 120.248 121.223 0.067 0.000 2.141 220 L HA -0.229 4.122 4.340 0.017 0.000 0.209 220 L C 2.656 179.554 176.870 0.048 0.000 1.094 220 L CA 1.072 55.939 54.840 0.045 0.000 0.763 220 L CB -0.749 41.338 42.059 0.048 0.000 0.908 220 L HN 0.325 nan 8.230 nan 0.000 0.437 221 H N -0.014 119.048 119.070 -0.015 0.000 2.389 221 H HA -0.128 4.410 4.556 -0.031 0.000 0.299 221 H C 2.120 177.413 175.328 -0.058 0.000 1.081 221 H CA 2.040 58.072 56.048 -0.026 0.000 1.345 221 H CB -0.033 29.723 29.762 -0.010 0.000 1.393 221 H HN 0.094 nan 8.280 nan 0.000 0.520 222 T N 0.976 115.441 114.554 -0.148 0.000 2.777 222 T HA -0.068 4.293 4.350 0.017 0.000 0.266 222 T C 2.261 176.770 174.700 -0.318 0.000 1.040 222 T CA 1.209 63.143 62.100 -0.277 0.000 1.141 222 T CB -0.288 68.506 68.868 -0.123 0.000 0.868 222 T HN 0.239 nan 8.240 nan 0.000 0.444 223 L N 0.921 122.032 121.223 -0.187 0.000 2.042 223 L HA -0.175 4.176 4.340 0.017 0.000 0.210 223 L C 2.521 179.287 176.870 -0.172 0.000 1.076 223 L CA 1.594 56.336 54.840 -0.162 0.000 0.749 223 L CB -0.540 41.474 42.059 -0.075 0.000 0.893 223 L HN 0.275 nan 8.230 nan 0.000 0.432 224 D N 0.017 120.319 120.400 -0.163 0.000 2.144 224 D HA -0.154 4.497 4.640 0.017 0.000 0.200 224 D C 2.280 178.465 176.300 -0.191 0.000 0.978 224 D CA 0.852 54.767 54.000 -0.141 0.000 0.833 224 D CB 0.054 40.795 40.800 -0.097 0.000 0.961 224 D HN 0.200 nan 8.370 nan 0.000 0.470 225 L N -0.079 120.966 121.223 -0.296 0.000 2.275 225 L HA -0.050 4.301 4.340 0.017 0.000 0.215 225 L C 1.785 178.485 176.870 -0.284 0.000 1.119 225 L CA 0.421 55.077 54.840 -0.305 0.000 0.790 225 L CB -0.181 41.634 42.059 -0.407 0.000 0.919 225 L HN 0.176 nan 8.230 nan 0.000 0.443 226 L N -0.700 120.336 121.223 -0.311 0.000 2.612 226 L HA 0.041 4.392 4.340 0.017 0.000 0.230 226 L C 0.899 177.677 176.870 -0.154 0.000 1.140 226 L CA 0.259 54.932 54.840 -0.279 0.000 0.896 226 L CB -0.202 41.654 42.059 -0.338 0.000 1.065 226 L HN 0.154 nan 8.230 nan 0.000 0.447 227 K N 0.000 120.322 120.400 -0.129 0.000 2.780 227 K HA 0.000 4.330 4.320 0.017 0.000 0.191 227 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 227 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543