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 2c4k_1_D DATA FIRST_RESID 7 DATA SEQUENCE GYRVFSANST AACTELAKRI TERLGAELGK SVVYQETNGE TRVEIKESVR DATA SEQUENCE GQDIFIIQTI PRDVNTAVME LLIMAYALKT ACARNIIGVI PYFPYSKQSK DATA SEQUENCE MRKRGSIVCK LLASMLAKAG LTHIITMDLH QKEIQGFFSF PVDNLRASPF DATA SEQUENCE LLQYIQEEIP NYRNAVIVAK SPDAAKRAQS YAERLRLGLA VIHXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXPPITVVGD VGGRIAIIVD DATA SEQUENCE DIIDDVESFV AAAEILKERG AYKIYVMATH GILSAEAPRL IEESSVDEVV DATA SEQUENCE VTNTVPHEVQ KLQCPKIKTV DISLILSEAI RRIHNGESMA YLFR 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.695 174.900 -0.341 0.000 0.946 7 G CA 0.000 44.907 45.100 -0.322 0.000 0.502 8 Y N -0.807 119.346 120.300 -0.245 0.000 2.685 8 Y HA -0.213 4.337 4.550 -0.000 0.000 0.073 8 Y C 0.506 176.421 175.900 0.025 0.000 1.831 8 Y CA -0.372 57.603 58.100 -0.209 0.000 1.271 8 Y CB -0.761 37.542 38.460 -0.262 0.000 1.918 8 Y HN 0.461 nan 8.280 nan 0.000 0.284 9 R N 2.292 122.993 120.500 0.335 0.000 2.204 9 R HA 0.647 4.987 4.340 -0.000 0.000 0.341 9 R C -0.444 176.153 176.300 0.494 0.000 1.035 9 R CA -0.779 55.537 56.100 0.360 0.000 0.887 9 R CB 1.487 32.015 30.300 0.380 0.000 1.114 9 R HN 0.414 nan 8.270 nan 0.000 0.473 10 V N 4.934 125.033 119.914 0.309 0.000 2.577 10 V HA 0.615 4.735 4.120 -0.000 0.000 0.303 10 V C -1.522 174.654 176.094 0.137 0.000 1.042 10 V CA -0.730 61.759 62.300 0.316 0.000 0.872 10 V CB 1.350 33.244 31.823 0.119 0.000 0.998 10 V HN 0.501 nan 8.190 nan 0.000 0.423 11 F N 3.504 123.509 119.950 0.091 0.000 2.556 11 F HA 0.707 5.234 4.527 -0.000 0.000 0.327 11 F C 0.544 176.370 175.800 0.042 0.000 1.059 11 F CA -0.569 57.462 58.000 0.052 0.000 0.953 11 F CB 2.335 41.360 39.000 0.041 0.000 1.227 11 F HN 0.485 nan 8.300 nan 0.000 0.478 12 S N 0.371 116.182 115.700 0.185 0.000 2.489 12 S HA 0.671 5.141 4.470 -0.000 0.000 0.291 12 S C 0.358 175.034 174.600 0.126 0.000 1.151 12 S CA -0.256 58.016 58.200 0.120 0.000 1.082 12 S CB 1.197 64.432 63.200 0.059 0.000 1.019 12 S HN 0.754 nan 8.310 nan 0.000 0.492 13 A N 4.484 127.361 122.820 0.096 0.000 2.345 13 A HA 0.288 4.608 4.320 -0.000 0.000 0.225 13 A C 0.571 178.187 177.584 0.054 0.000 1.243 13 A CA -0.285 51.795 52.037 0.072 0.000 0.875 13 A CB -0.237 18.799 19.000 0.060 0.000 0.929 13 A HN 0.756 nan 8.150 nan 0.000 0.502 14 N N 0.409 119.139 118.700 0.051 0.000 2.530 14 N HA 0.193 4.933 4.740 -0.000 0.000 0.277 14 N C 0.977 176.511 175.510 0.040 0.000 1.168 14 N CA 0.774 53.847 53.050 0.039 0.000 0.979 14 N CB 1.506 40.011 38.487 0.029 0.000 1.141 14 N HN 0.361 nan 8.380 nan 0.000 0.459 15 S N -0.829 114.894 115.700 0.038 0.000 2.599 15 S HA 0.052 4.522 4.470 -0.000 0.000 0.236 15 S C 0.672 175.293 174.600 0.035 0.000 1.077 15 S CA -0.085 58.142 58.200 0.044 0.000 0.906 15 S CB -0.128 63.104 63.200 0.053 0.000 0.804 15 S HN 0.448 nan 8.310 nan 0.000 0.497 16 T N 3.085 117.655 114.554 0.026 0.000 2.853 16 T HA 0.519 4.869 4.350 -0.000 0.000 0.298 16 T C 0.953 175.660 174.700 0.013 0.000 0.978 16 T CA 0.364 62.474 62.100 0.017 0.000 1.152 16 T CB 1.201 70.075 68.868 0.011 0.000 0.914 16 T HN 0.466 nan 8.240 nan 0.000 0.539 17 A N 2.408 125.234 122.820 0.010 0.000 2.302 17 A HA 0.512 4.832 4.320 -0.000 0.000 0.219 17 A C 1.904 179.487 177.584 -0.002 0.000 1.243 17 A CA 0.373 52.414 52.037 0.006 0.000 0.856 17 A CB -0.291 18.714 19.000 0.008 0.000 0.893 17 A HN 0.879 nan 8.150 nan 0.000 0.491 18 A N -2.385 120.432 122.820 -0.005 0.000 2.287 18 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 18 A C 1.527 179.098 177.584 -0.022 0.000 1.228 18 A CA 0.650 52.679 52.037 -0.014 0.000 0.939 18 A CB -0.659 18.333 19.000 -0.013 0.000 0.992 18 A HN 0.486 nan 8.150 nan 0.000 0.502 19 C N 0.741 120.032 119.300 -0.014 0.000 2.546 19 C HA 0.166 4.626 4.460 -0.000 0.000 0.275 19 C C 1.533 176.518 174.990 -0.009 0.000 1.393 19 C CA 1.581 60.591 59.018 -0.014 0.000 1.703 19 C CB -1.517 26.222 27.740 -0.001 0.000 1.710 19 C HN 0.536 nan 8.230 nan 0.000 0.581 20 T N -1.040 113.508 114.554 -0.010 0.000 3.132 20 T HA 0.056 4.406 4.350 -0.000 0.000 0.274 20 T C 1.538 176.226 174.700 -0.021 0.000 1.011 20 T CA -0.072 62.023 62.100 -0.008 0.000 0.899 20 T CB 0.039 68.906 68.868 -0.001 0.000 1.089 20 T HN 0.435 nan 8.240 nan 0.000 0.543 21 E N 1.546 121.728 120.200 -0.030 0.000 2.028 21 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 21 E C 2.023 178.596 176.600 -0.045 0.000 0.988 21 E CA 0.868 57.245 56.400 -0.037 0.000 0.799 21 E CB -0.146 29.527 29.700 -0.044 0.000 0.755 21 E HN 0.337 nan 8.360 nan 0.000 0.447 22 L N 0.841 122.033 121.223 -0.053 0.000 2.083 22 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 22 L C 2.166 179.002 176.870 -0.056 0.000 1.083 22 L CA 2.195 56.998 54.840 -0.061 0.000 0.752 22 L CB -0.631 41.390 42.059 -0.064 0.000 0.899 22 L HN 0.038 nan 8.230 nan 0.000 0.433 23 A N -0.695 122.100 122.820 -0.041 0.000 1.898 23 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 23 A C 2.346 179.901 177.584 -0.050 0.000 1.181 23 A CA 1.674 53.689 52.037 -0.038 0.000 0.620 23 A CB -0.583 18.409 19.000 -0.013 0.000 0.819 23 A HN 0.411 nan 8.150 nan 0.000 0.442 24 K N -0.114 120.260 120.400 -0.043 0.000 2.044 24 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 24 K C 2.197 178.765 176.600 -0.053 0.000 1.049 24 K CA 1.939 58.199 56.287 -0.045 0.000 0.927 24 K CB -0.250 32.229 32.500 -0.036 0.000 0.713 24 K HN 0.435 nan 8.250 nan 0.000 0.443 25 R N -0.207 120.260 120.500 -0.055 0.000 2.066 25 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 25 R C 2.330 178.585 176.300 -0.075 0.000 1.131 25 R CA 1.776 57.840 56.100 -0.059 0.000 0.955 25 R CB -0.364 29.900 30.300 -0.060 0.000 0.851 25 R HN 0.196 nan 8.270 nan 0.000 0.432 26 I N 0.330 120.846 120.570 -0.091 0.000 2.118 26 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 26 I C 2.448 178.481 176.117 -0.141 0.000 1.070 26 I CA 2.099 63.325 61.300 -0.123 0.000 1.327 26 I CB -0.658 37.262 38.000 -0.134 0.000 1.034 26 I HN 0.419 nan 8.210 nan 0.000 0.405 27 T N -1.411 113.070 114.554 -0.123 0.000 2.803 27 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 27 T C 1.630 176.277 174.700 -0.089 0.000 1.052 27 T CA 1.179 63.208 62.100 -0.118 0.000 1.136 27 T CB -0.434 68.379 68.868 -0.091 0.000 0.864 27 T HN 0.354 nan 8.240 nan 0.000 0.467 28 E N 2.077 122.234 120.200 -0.072 0.000 2.058 28 E HA -0.147 4.202 4.350 -0.000 0.000 0.194 28 E C 2.436 179.003 176.600 -0.055 0.000 0.997 28 E CA 1.174 57.543 56.400 -0.052 0.000 0.801 28 E CB -0.362 29.312 29.700 -0.043 0.000 0.746 28 E HN 0.680 nan 8.360 nan 0.000 0.450 29 R N 0.222 120.678 120.500 -0.074 0.000 2.189 29 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 29 R C 1.849 178.092 176.300 -0.096 0.000 1.074 29 R CA 0.437 56.493 56.100 -0.074 0.000 0.991 29 R CB -0.009 30.242 30.300 -0.081 0.000 0.883 29 R HN 0.079 nan 8.270 nan 0.000 0.457 30 L N -0.041 121.099 121.223 -0.138 0.000 2.592 30 L HA 0.200 4.540 4.340 -0.000 0.000 0.227 30 L C 1.381 178.244 176.870 -0.010 0.000 1.127 30 L CA 1.069 55.801 54.840 -0.180 0.000 0.884 30 L CB -0.673 41.130 42.059 -0.426 0.000 1.065 30 L HN 0.480 nan 8.230 nan 0.000 0.457 31 G N 0.152 108.945 108.800 -0.012 0.000 2.196 31 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.268 31 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.268 31 G C 0.754 175.670 174.900 0.028 0.000 0.975 31 G CA 0.668 45.778 45.100 0.017 0.000 0.648 31 G HN 0.625 nan 8.290 nan 0.000 0.538 32 A N -0.467 122.375 122.820 0.036 0.000 2.313 32 A HA 0.706 5.026 4.320 -0.000 0.000 0.261 32 A C 0.298 177.872 177.584 -0.016 0.000 1.090 32 A CA 0.570 52.635 52.037 0.046 0.000 0.807 32 A CB 0.538 19.591 19.000 0.088 0.000 1.055 32 A HN 0.560 nan 8.150 nan 0.000 0.492 33 E N 0.080 120.262 120.200 -0.030 0.000 2.222 33 E HA 0.521 4.871 4.350 -0.000 0.000 0.267 33 E C -0.939 175.592 176.600 -0.114 0.000 0.884 33 E CA -0.549 55.813 56.400 -0.063 0.000 0.764 33 E CB 1.152 30.819 29.700 -0.055 0.000 1.169 33 E HN 0.605 nan 8.360 nan 0.000 0.413 34 L N 2.268 123.410 121.223 -0.134 0.000 2.506 34 L HA 0.145 4.485 4.340 -0.000 0.000 0.281 34 L C 1.011 177.662 176.870 -0.366 0.000 1.228 34 L CA 0.239 54.948 54.840 -0.218 0.000 0.850 34 L CB 0.260 42.226 42.059 -0.155 0.000 1.110 34 L HN 0.643 nan 8.230 nan 0.000 0.496 35 G N 2.292 110.629 108.800 -0.773 0.000 2.442 35 G HA2 0.185 4.145 3.960 -0.000 0.000 0.249 35 G HA3 0.185 4.145 3.960 -0.000 0.000 0.249 35 G C -0.393 174.146 174.900 -0.602 0.000 1.263 35 G CA -0.722 43.640 45.100 -1.230 0.000 0.846 35 G HN 0.581 nan 8.290 nan 0.000 0.555 36 K N 0.498 120.753 120.400 -0.241 0.000 2.322 36 K HA 0.395 4.715 4.320 -0.000 0.000 0.283 36 K C -0.486 176.174 176.600 0.100 0.000 1.042 36 K CA -0.289 55.972 56.287 -0.043 0.000 0.958 36 K CB 0.941 33.437 32.500 -0.008 0.000 0.984 36 K HN 0.784 nan 8.250 nan 0.000 0.473 37 S N -0.302 115.451 115.700 0.088 0.000 2.546 37 S HA 0.142 4.612 4.470 -0.000 0.000 0.303 37 S C -0.409 174.216 174.600 0.043 0.000 1.067 37 S CA -1.067 57.203 58.200 0.116 0.000 0.944 37 S CB -0.096 63.270 63.200 0.275 0.000 1.155 37 S HN 0.594 nan 8.310 nan 0.000 0.449 38 V N 0.774 120.669 119.914 -0.032 0.000 2.614 38 V HA 0.816 4.935 4.120 -0.000 0.000 0.291 38 V C -0.037 175.967 176.094 -0.150 0.000 1.049 38 V CA -0.475 61.777 62.300 -0.080 0.000 1.038 38 V CB 1.147 32.885 31.823 -0.142 0.000 0.980 38 V HN 0.845 nan 8.190 nan 0.000 0.481 39 V N 6.330 126.223 119.914 -0.035 0.000 2.276 39 V HA 0.379 4.499 4.120 -0.000 0.000 0.268 39 V C -0.090 176.072 176.094 0.114 0.000 1.032 39 V CA -0.493 61.803 62.300 -0.007 0.000 0.810 39 V CB -0.607 31.237 31.823 0.035 0.000 1.060 39 V HN 0.877 nan 8.190 nan 0.000 0.446 40 Y N 1.723 122.040 120.300 0.028 0.000 2.223 40 Y HA 0.348 4.898 4.550 -0.000 0.000 0.352 40 Y C 0.909 176.821 175.900 0.020 0.000 1.293 40 Y CA -0.663 57.450 58.100 0.022 0.000 1.601 40 Y CB 0.645 39.118 38.460 0.021 0.000 1.407 40 Y HN 0.352 nan 8.280 nan 0.000 0.639 41 Q N 1.150 121.073 119.800 0.205 0.000 2.269 41 Q HA 0.161 4.500 4.340 -0.000 0.000 0.263 41 Q C -1.079 174.963 176.000 0.070 0.000 0.983 41 Q CA -0.560 55.309 55.803 0.110 0.000 0.777 41 Q CB 2.230 31.008 28.738 0.067 0.000 1.273 41 Q HN 0.635 nan 8.270 nan 0.000 0.440 42 E N 0.807 121.049 120.200 0.070 0.000 2.409 42 E HA 0.021 4.370 4.350 -0.000 0.000 0.257 42 E C 1.129 177.738 176.600 0.014 0.000 1.150 42 E CA 0.353 56.773 56.400 0.033 0.000 0.942 42 E CB 0.830 30.556 29.700 0.043 0.000 0.979 42 E HN 0.695 nan 8.360 nan 0.000 0.447 43 T N -1.073 113.481 114.554 -0.001 0.000 2.833 43 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 43 T C 1.112 175.815 174.700 0.004 0.000 1.054 43 T CA 1.364 63.462 62.100 -0.003 0.000 1.135 43 T CB -0.209 68.653 68.868 -0.010 0.000 0.869 43 T HN 0.413 nan 8.240 nan 0.000 0.466 44 N N 1.802 120.507 118.700 0.009 0.000 2.521 44 N HA 0.206 4.946 4.740 -0.000 0.000 0.188 44 N C 1.575 177.093 175.510 0.014 0.000 1.146 44 N CA 0.916 53.972 53.050 0.010 0.000 0.893 44 N CB -0.544 37.950 38.487 0.011 0.000 0.975 44 N HN 0.679 nan 8.380 nan 0.000 0.451 45 G N -0.585 108.225 108.800 0.018 0.000 2.254 45 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 45 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 45 G C -0.327 174.590 174.900 0.029 0.000 1.003 45 G CA -0.029 45.084 45.100 0.021 0.000 0.622 45 G HN 0.456 nan 8.290 nan 0.000 0.507 46 E N 1.634 121.853 120.200 0.031 0.000 2.442 46 E HA 0.337 4.686 4.350 -0.000 0.000 0.262 46 E C 0.220 176.852 176.600 0.053 0.000 1.004 46 E CA 0.798 57.220 56.400 0.036 0.000 0.928 46 E CB 0.403 30.125 29.700 0.036 0.000 0.937 46 E HN 0.239 nan 8.360 nan 0.000 0.446 47 T N 3.497 118.081 114.554 0.049 0.000 2.909 47 T HA 0.355 4.705 4.350 -0.000 0.000 0.289 47 T C 0.143 174.883 174.700 0.066 0.000 1.005 47 T CA -0.386 61.749 62.100 0.060 0.000 1.084 47 T CB 0.683 69.576 68.868 0.041 0.000 0.975 47 T HN 0.289 nan 8.240 nan 0.000 0.509 48 R N 1.126 121.674 120.500 0.080 0.000 2.621 48 R HA 0.684 5.024 4.340 -0.000 0.000 0.284 48 R C -1.655 174.595 176.300 -0.082 0.000 0.998 48 R CA -0.759 55.362 56.100 0.035 0.000 0.895 48 R CB 2.251 32.628 30.300 0.129 0.000 1.195 48 R HN 0.363 nan 8.270 nan 0.000 0.450 49 V N 1.777 121.624 119.914 -0.112 0.000 2.709 49 V HA 0.415 4.535 4.120 -0.000 0.000 0.308 49 V C -0.524 175.465 176.094 -0.175 0.000 1.062 49 V CA -0.766 61.449 62.300 -0.142 0.000 0.901 49 V CB 2.170 33.958 31.823 -0.057 0.000 1.003 49 V HN 0.656 nan 8.190 nan 0.000 0.425 50 E N 3.107 123.183 120.200 -0.207 0.000 2.241 50 E HA 0.473 4.823 4.350 -0.000 0.000 0.263 50 E C -1.659 174.897 176.600 -0.074 0.000 0.882 50 E CA -0.720 55.586 56.400 -0.156 0.000 0.769 50 E CB 2.162 31.729 29.700 -0.222 0.000 1.185 50 E HN 0.541 nan 8.360 nan 0.000 0.415 51 I N 4.391 124.933 120.570 -0.046 0.000 2.337 51 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 51 I C 1.251 177.397 176.117 0.047 0.000 1.046 51 I CA 0.010 61.318 61.300 0.013 0.000 1.324 51 I CB 0.678 38.630 38.000 -0.079 0.000 1.409 51 I HN 0.104 nan 8.210 nan 0.000 0.494 52 K N 6.772 127.235 120.400 0.104 0.000 2.520 52 K HA 0.164 4.484 4.320 -0.000 0.000 0.205 52 K C -0.152 176.500 176.600 0.087 0.000 1.035 52 K CA 0.094 56.425 56.287 0.073 0.000 1.188 52 K CB -0.338 32.197 32.500 0.058 0.000 0.894 52 K HN 0.787 nan 8.250 nan 0.000 0.497 53 E N -1.895 118.376 120.200 0.119 0.000 2.407 53 E HA 0.219 4.569 4.350 -0.000 0.000 0.279 53 E C -1.253 175.404 176.600 0.094 0.000 1.012 53 E CA -0.738 55.727 56.400 0.110 0.000 0.800 53 E CB 0.930 30.713 29.700 0.138 0.000 1.276 53 E HN -0.173 nan 8.360 nan 0.000 0.452 54 S N 0.327 116.065 115.700 0.065 0.000 2.564 54 S HA 0.194 4.664 4.470 -0.000 0.000 0.278 54 S C 0.207 174.835 174.600 0.048 0.000 1.333 54 S CA -0.264 57.959 58.200 0.038 0.000 1.048 54 S CB 0.992 64.207 63.200 0.025 0.000 0.900 54 S HN 0.431 nan 8.310 nan 0.000 0.505 55 V N 4.863 124.783 119.914 0.010 0.000 3.562 55 V HA 0.229 4.349 4.120 -0.000 0.000 0.270 55 V C 0.583 176.670 176.094 -0.012 0.000 1.418 55 V CA -0.206 62.093 62.300 -0.000 0.000 1.033 55 V CB -0.034 31.751 31.823 -0.065 0.000 0.820 55 V HN 0.746 nan 8.190 nan 0.000 0.441 56 R N 1.764 122.254 120.500 -0.017 0.000 4.082 56 R HA -0.141 4.199 4.340 -0.000 0.000 0.210 56 R C 1.443 177.734 176.300 -0.016 0.000 0.488 56 R CA 1.150 57.237 56.100 -0.021 0.000 0.946 56 R CB -1.243 29.049 30.300 -0.014 0.000 0.976 56 R HN 0.717 nan 8.270 nan 0.000 0.301 57 G N 1.959 110.744 108.800 -0.026 0.000 2.162 57 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 57 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 57 G C 0.156 175.046 174.900 -0.018 0.000 0.976 57 G CA 0.281 45.367 45.100 -0.023 0.000 0.655 57 G HN 0.592 nan 8.290 nan 0.000 0.533 58 Q N 0.131 119.925 119.800 -0.011 0.000 2.215 58 Q HA 0.420 4.760 4.340 -0.000 0.000 0.256 58 Q C -0.957 175.038 176.000 -0.010 0.000 0.972 58 Q CA -0.785 55.023 55.803 0.010 0.000 0.889 58 Q CB 1.120 29.886 28.738 0.046 0.000 1.281 58 Q HN 0.291 nan 8.270 nan 0.000 0.456 59 D N 1.987 122.393 120.400 0.010 0.000 2.313 59 D HA 0.290 4.930 4.640 -0.000 0.000 0.239 59 D C -0.344 175.919 176.300 -0.062 0.000 1.142 59 D CA -0.037 53.931 54.000 -0.054 0.000 0.847 59 D CB 0.908 41.682 40.800 -0.043 0.000 1.082 59 D HN 0.234 nan 8.370 nan 0.000 0.480 60 I N 2.030 122.501 120.570 -0.165 0.000 2.441 60 I HA 0.369 4.539 4.170 -0.000 0.000 0.295 60 I C -0.189 175.791 176.117 -0.229 0.000 0.994 60 I CA -0.832 60.425 61.300 -0.072 0.000 1.144 60 I CB 0.877 38.825 38.000 -0.087 0.000 1.314 60 I HN 0.118 nan 8.210 nan 0.000 0.445 61 F N 5.477 125.523 119.950 0.160 0.000 2.402 61 F HA 0.514 5.041 4.527 -0.000 0.000 0.355 61 F C 0.493 176.377 175.800 0.140 0.000 1.123 61 F CA -0.450 57.623 58.000 0.121 0.000 1.021 61 F CB 1.204 40.265 39.000 0.102 0.000 1.160 61 F HN 0.178 nan 8.300 nan 0.000 0.451 62 I N 4.626 125.331 120.570 0.225 0.000 2.440 62 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 62 I C -0.229 175.987 176.117 0.166 0.000 0.995 62 I CA -0.550 60.859 61.300 0.182 0.000 1.306 62 I CB 1.358 39.414 38.000 0.093 0.000 1.407 62 I HN 0.414 nan 8.210 nan 0.000 0.501 63 I N 5.284 125.937 120.570 0.139 0.000 2.433 63 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 63 I C -0.576 175.586 176.117 0.076 0.000 1.001 63 I CA -0.708 60.647 61.300 0.092 0.000 1.119 63 I CB 1.597 39.634 38.000 0.060 0.000 1.289 63 I HN 0.438 nan 8.210 nan 0.000 0.438 64 Q N 4.521 124.361 119.800 0.067 0.000 2.285 64 Q HA 0.429 4.769 4.340 -0.000 0.000 0.269 64 Q C -0.778 175.253 176.000 0.052 0.000 1.030 64 Q CA -0.535 55.302 55.803 0.056 0.000 0.788 64 Q CB 2.761 31.532 28.738 0.055 0.000 1.266 64 Q HN 0.823 nan 8.270 nan 0.000 0.438 65 T N -0.720 113.860 114.554 0.042 0.000 2.925 65 T HA 0.793 5.143 4.350 -0.000 0.000 0.285 65 T C 0.329 175.057 174.700 0.048 0.000 1.021 65 T CA -0.858 61.272 62.100 0.049 0.000 1.042 65 T CB 1.047 69.929 68.868 0.023 0.000 1.037 65 T HN 0.495 nan 8.240 nan 0.000 0.481 66 I N -0.173 120.444 120.570 0.079 0.000 2.355 66 I HA 0.588 4.758 4.170 -0.000 0.000 0.288 66 I C -2.829 173.318 176.117 0.051 0.000 0.999 66 I CA -2.444 58.895 61.300 0.066 0.000 1.163 66 I CB 1.748 39.794 38.000 0.078 0.000 1.316 66 I HN 0.376 nan 8.210 nan 0.000 0.454 67 P HA 0.382 nan 4.420 nan 0.000 0.195 67 P C 0.017 177.319 177.300 0.003 0.000 1.887 67 P CA -0.431 62.673 63.100 0.007 0.000 1.161 67 P CB 1.279 32.981 31.700 0.003 0.000 1.759 68 R N 1.281 121.780 120.500 -0.002 0.000 1.354 68 R HA -0.182 4.158 4.340 -0.000 0.000 0.055 68 R C -0.024 176.270 176.300 -0.011 0.000 0.949 68 R CA 2.187 58.280 56.100 -0.011 0.000 1.971 68 R CB -2.620 27.675 30.300 -0.010 0.000 0.284 68 R HN 0.379 nan 8.270 nan 0.000 0.723 69 D N 1.553 121.953 120.400 -0.001 0.000 2.498 69 D HA 0.123 4.762 4.640 -0.000 0.000 0.229 69 D C 1.198 177.504 176.300 0.009 0.000 1.188 69 D CA 0.761 54.764 54.000 0.005 0.000 1.028 69 D CB 0.454 41.261 40.800 0.012 0.000 1.087 69 D HN 0.229 nan 8.370 nan 0.000 0.510 70 V N 4.440 124.352 119.914 -0.004 0.000 2.379 70 V HA -0.202 3.917 4.120 -0.000 0.000 0.245 70 V C 1.755 177.877 176.094 0.048 0.000 1.044 70 V CA 1.292 63.587 62.300 -0.008 0.000 1.036 70 V CB -0.204 31.559 31.823 -0.099 0.000 0.664 70 V HN 0.423 nan 8.190 nan 0.000 0.453 71 N N 0.239 118.984 118.700 0.074 0.000 2.192 71 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 71 N C 1.772 177.314 175.510 0.053 0.000 1.013 71 N CA 2.134 55.242 53.050 0.097 0.000 0.863 71 N CB -0.599 37.939 38.487 0.085 0.000 0.990 71 N HN 0.524 nan 8.380 nan 0.000 0.430 72 T N 0.284 114.861 114.554 0.038 0.000 2.937 72 T HA 0.140 4.490 4.350 -0.000 0.000 0.260 72 T C 1.932 176.649 174.700 0.028 0.000 1.051 72 T CA 0.822 62.940 62.100 0.030 0.000 1.141 72 T CB -0.178 68.707 68.868 0.028 0.000 0.879 72 T HN 0.301 nan 8.240 nan 0.000 0.459 73 A N 1.522 124.358 122.820 0.027 0.000 1.978 73 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 73 A C 2.572 180.167 177.584 0.019 0.000 1.170 73 A CA 1.893 53.943 52.037 0.023 0.000 0.636 73 A CB -0.954 18.056 19.000 0.017 0.000 0.810 73 A HN 0.491 nan 8.150 nan 0.000 0.448 74 V N -3.130 116.797 119.914 0.021 0.000 2.649 74 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 74 V C 2.115 178.215 176.094 0.010 0.000 1.054 74 V CA 1.722 64.028 62.300 0.010 0.000 1.073 74 V CB -0.592 31.238 31.823 0.010 0.000 0.699 74 V HN 0.401 nan 8.190 nan 0.000 0.463 75 M N 0.409 120.016 119.600 0.012 0.000 2.098 75 M HA -0.046 4.434 4.480 -0.000 0.000 0.262 75 M C 2.249 178.559 176.300 0.016 0.000 1.072 75 M CA 1.935 57.238 55.300 0.006 0.000 1.133 75 M CB -1.301 31.302 32.600 0.005 0.000 1.344 75 M HN 0.479 nan 8.290 nan 0.000 0.414 76 E N 0.511 120.725 120.200 0.023 0.000 2.108 76 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 76 E C 1.958 178.576 176.600 0.030 0.000 1.022 76 E CA 1.500 57.916 56.400 0.027 0.000 0.823 76 E CB -0.330 29.389 29.700 0.032 0.000 0.744 76 E HN 0.212 nan 8.360 nan 0.000 0.456 77 L N 0.854 122.096 121.223 0.032 0.000 1.973 77 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 77 L C 2.156 179.051 176.870 0.042 0.000 1.073 77 L CA 1.549 56.413 54.840 0.040 0.000 0.746 77 L CB -0.745 41.342 42.059 0.046 0.000 0.891 77 L HN 0.126 nan 8.230 nan 0.000 0.433 78 L N -0.752 120.493 121.223 0.037 0.000 1.990 78 L HA -0.308 4.031 4.340 -0.000 0.000 0.213 78 L C 2.588 179.489 176.870 0.052 0.000 1.072 78 L CA 1.912 56.774 54.840 0.036 0.000 0.755 78 L CB -0.573 41.486 42.059 0.000 0.000 0.889 78 L HN 0.303 nan 8.230 nan 0.000 0.432 79 I N -0.904 119.690 120.570 0.039 0.000 2.208 79 I HA -0.389 3.781 4.170 -0.000 0.000 0.245 79 I C 2.646 178.805 176.117 0.070 0.000 1.097 79 I CA 1.696 63.036 61.300 0.066 0.000 1.363 79 I CB -0.176 37.847 38.000 0.039 0.000 1.051 79 I HN 0.380 nan 8.210 nan 0.000 0.413 80 M N 0.460 120.079 119.600 0.032 0.000 2.117 80 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 80 M C 2.416 178.703 176.300 -0.022 0.000 1.065 80 M CA 2.138 57.434 55.300 -0.007 0.000 1.114 80 M CB -0.121 32.475 32.600 -0.007 0.000 1.361 80 M HN 0.262 nan 8.290 nan 0.000 0.408 81 A N -0.436 122.393 122.820 0.014 0.000 1.865 81 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 81 A C 1.968 179.571 177.584 0.032 0.000 1.191 81 A CA 1.869 53.909 52.037 0.006 0.000 0.623 81 A CB -1.487 17.534 19.000 0.036 0.000 0.826 81 A HN 0.706 nan 8.150 nan 0.000 0.444 82 Y N 0.548 120.818 120.300 -0.050 0.000 2.207 82 Y HA -0.127 4.423 4.550 -0.000 0.000 0.287 82 Y C 2.687 178.553 175.900 -0.056 0.000 1.156 82 Y CA 1.080 59.154 58.100 -0.043 0.000 1.182 82 Y CB -0.527 37.917 38.460 -0.027 0.000 0.979 82 Y HN 0.315 nan 8.280 nan 0.000 0.521 83 A N -0.485 122.314 122.820 -0.035 0.000 1.969 83 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 83 A C 2.251 179.736 177.584 -0.166 0.000 1.169 83 A CA 1.521 53.486 52.037 -0.120 0.000 0.635 83 A CB -0.927 18.031 19.000 -0.070 0.000 0.810 83 A HN 0.513 nan 8.150 nan 0.000 0.445 84 L N -0.838 120.286 121.223 -0.165 0.000 2.156 84 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 84 L C 2.521 179.290 176.870 -0.169 0.000 1.095 84 L CA 1.613 56.335 54.840 -0.197 0.000 0.770 84 L CB -0.313 41.606 42.059 -0.233 0.000 0.914 84 L HN 0.458 nan 8.230 nan 0.000 0.439 85 K N 0.092 120.395 120.400 -0.162 0.000 2.026 85 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 85 K C 1.939 178.421 176.600 -0.196 0.000 1.048 85 K CA 2.012 58.202 56.287 -0.161 0.000 0.929 85 K CB -0.101 32.313 32.500 -0.143 0.000 0.713 85 K HN 0.173 nan 8.250 nan 0.000 0.439 86 T N 0.457 114.846 114.554 -0.275 0.000 2.788 86 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 86 T C 1.812 176.418 174.700 -0.157 0.000 1.044 86 T CA 1.188 63.141 62.100 -0.246 0.000 1.139 86 T CB -0.309 68.384 68.868 -0.292 0.000 0.867 86 T HN 0.386 nan 8.240 nan 0.000 0.454 87 A N 0.133 122.866 122.820 -0.145 0.000 2.239 87 A HA 0.260 4.580 4.320 -0.000 0.000 0.209 87 A C 1.390 178.919 177.584 -0.092 0.000 1.171 87 A CA 0.246 52.218 52.037 -0.108 0.000 0.768 87 A CB -1.057 17.875 19.000 -0.114 0.000 0.790 87 A HN 0.664 nan 8.150 nan 0.000 0.478 88 C N -1.937 117.303 119.300 -0.100 0.000 4.657 88 C HA -0.048 4.412 4.460 -0.000 0.000 0.299 88 C C 1.091 176.036 174.990 -0.075 0.000 1.259 88 C CA -0.752 58.218 59.018 -0.079 0.000 2.148 88 C CB -3.179 24.525 27.740 -0.060 0.000 1.207 88 C HN 1.177 nan 8.230 nan 0.000 0.764 89 A N 0.357 123.122 122.820 -0.093 0.000 2.488 89 A HA 0.461 4.780 4.320 -0.000 0.000 0.249 89 A C 1.352 178.889 177.584 -0.078 0.000 1.083 89 A CA 0.645 52.628 52.037 -0.091 0.000 0.768 89 A CB 0.330 19.257 19.000 -0.121 0.000 1.017 89 A HN 0.712 nan 8.150 nan 0.000 0.496 90 R N 2.309 122.770 120.500 -0.066 0.000 2.064 90 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 90 R C -0.079 176.175 176.300 -0.077 0.000 1.144 90 R CA 1.445 57.508 56.100 -0.061 0.000 0.932 90 R CB -0.114 30.155 30.300 -0.051 0.000 0.833 90 R HN 0.892 nan 8.270 nan 0.000 0.429 91 N N 0.207 118.849 118.700 -0.096 0.000 2.342 91 N HA 0.301 5.041 4.740 -0.000 0.000 0.293 91 N C -1.271 174.139 175.510 -0.167 0.000 1.026 91 N CA -0.424 52.552 53.050 -0.124 0.000 0.857 91 N CB 2.132 40.541 38.487 -0.129 0.000 1.256 91 N HN 0.094 nan 8.380 nan 0.000 0.484 92 I N 3.514 123.987 120.570 -0.161 0.000 2.359 92 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 92 I C -0.790 175.221 176.117 -0.176 0.000 1.018 92 I CA -0.589 60.608 61.300 -0.172 0.000 1.173 92 I CB 0.896 38.812 38.000 -0.139 0.000 1.326 92 I HN 0.300 nan 8.210 nan 0.000 0.462 93 I N 5.568 126.014 120.570 -0.206 0.000 2.339 93 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 93 I C 0.789 176.887 176.117 -0.032 0.000 0.994 93 I CA -0.058 61.161 61.300 -0.135 0.000 1.191 93 I CB 1.626 39.508 38.000 -0.197 0.000 1.343 93 I HN 0.545 nan 8.210 nan 0.000 0.458 94 G N 5.915 114.683 108.800 -0.054 0.000 2.338 94 G HA2 0.496 4.456 3.960 -0.000 0.000 0.295 94 G HA3 0.496 4.456 3.960 -0.000 0.000 0.295 94 G C -0.470 174.457 174.900 0.044 0.000 1.132 94 G CA -0.322 44.793 45.100 0.026 0.000 0.922 94 G HN 0.380 nan 8.290 nan 0.000 0.427 95 V N 4.395 124.366 119.914 0.096 0.000 2.304 95 V HA 0.268 4.388 4.120 -0.000 0.000 0.269 95 V C -0.271 175.872 176.094 0.082 0.000 1.036 95 V CA -0.414 61.933 62.300 0.078 0.000 0.840 95 V CB 0.465 32.336 31.823 0.081 0.000 1.036 95 V HN 0.606 nan 8.190 nan 0.000 0.466 96 I N 7.454 128.081 120.570 0.095 0.000 2.621 96 I HA 0.328 4.498 4.170 -0.000 0.000 0.276 96 I C -1.743 174.456 176.117 0.137 0.000 1.118 96 I CA -1.607 59.772 61.300 0.132 0.000 1.159 96 I CB 1.435 39.575 38.000 0.232 0.000 1.357 96 I HN 0.340 nan 8.210 nan 0.000 0.513 97 P HA -0.212 nan 4.420 nan 0.000 0.212 97 P C 0.023 177.507 177.300 0.308 0.000 1.178 97 P CA 1.279 64.483 63.100 0.173 0.000 0.915 97 P CB 0.030 31.807 31.700 0.129 0.000 0.788 98 Y N 0.303 120.689 120.300 0.144 0.000 2.383 98 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 98 Y C -0.665 175.244 175.900 0.014 0.000 0.986 98 Y CA -1.933 56.136 58.100 -0.052 0.000 1.175 98 Y CB -0.572 37.849 38.460 -0.065 0.000 1.152 98 Y HN -0.200 nan 8.280 nan 0.000 0.511 99 F N 10.496 130.087 119.950 -0.598 0.000 2.444 99 F HA 0.404 4.931 4.527 -0.000 0.000 0.360 99 F C -1.969 173.311 175.800 -0.867 0.000 1.106 99 F CA -2.279 55.427 58.000 -0.490 0.000 1.170 99 F CB 0.535 39.445 39.000 -0.150 0.000 1.113 99 F HN 0.460 nan 8.300 nan 0.000 0.521 100 P HA 0.018 nan 4.420 nan 0.000 0.274 100 P C -0.597 176.487 177.300 -0.361 0.000 1.256 100 P CA 0.211 62.873 63.100 -0.729 0.000 0.795 100 P CB 0.506 31.962 31.700 -0.407 0.000 1.038 101 Y N -1.558 118.603 120.300 -0.232 0.000 4.656 101 Y HA -0.297 4.253 4.550 -0.000 0.000 0.221 101 Y C 1.981 177.890 175.900 0.015 0.000 1.045 101 Y CA 1.349 59.397 58.100 -0.087 0.000 1.926 101 Y CB -2.853 35.550 38.460 -0.095 0.000 1.618 101 Y HN 0.420 nan 8.280 nan 0.000 0.615 102 S N -1.263 114.500 115.700 0.104 0.000 2.453 102 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 102 S C 1.672 176.365 174.600 0.154 0.000 1.005 102 S CA 1.128 59.464 58.200 0.227 0.000 0.949 102 S CB -0.042 63.286 63.200 0.215 0.000 0.774 102 S HN 0.512 nan 8.310 nan 0.000 0.510 103 K N 1.504 121.913 120.400 0.015 0.000 2.288 103 K HA 0.097 4.417 4.320 -0.000 0.000 0.201 103 K C 1.322 177.977 176.600 0.091 0.000 1.048 103 K CA 0.705 56.937 56.287 -0.092 0.000 0.956 103 K CB -0.122 32.295 32.500 -0.138 0.000 0.746 103 K HN 0.518 nan 8.250 nan 0.000 0.461 104 Q N 0.537 120.428 119.800 0.151 0.000 2.639 104 Q HA 0.055 4.395 4.340 -0.000 0.000 0.301 104 Q C 0.465 176.594 176.000 0.214 0.000 1.029 104 Q CA 0.183 56.091 55.803 0.175 0.000 0.936 104 Q CB 0.292 29.155 28.738 0.208 0.000 1.354 104 Q HN 0.292 nan 8.270 nan 0.000 0.417 105 S N -1.146 114.716 115.700 0.270 0.000 2.499 105 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 105 S C 0.683 175.466 174.600 0.305 0.000 1.050 105 S CA -0.244 58.195 58.200 0.399 0.000 0.928 105 S CB 0.383 63.859 63.200 0.459 0.000 0.803 105 S HN 0.181 nan 8.310 nan 0.000 0.506 106 K N 0.740 121.269 120.400 0.215 0.000 2.118 106 K HA 0.404 4.724 4.320 -0.000 0.000 0.240 106 K C -0.449 176.204 176.600 0.088 0.000 1.035 106 K CA -0.368 56.003 56.287 0.140 0.000 0.899 106 K CB 0.376 32.947 32.500 0.118 0.000 1.085 106 K HN 0.251 nan 8.250 nan 0.000 0.498 107 M N 1.854 121.486 119.600 0.052 0.000 2.129 107 M HA 0.163 4.643 4.480 -0.000 0.000 0.348 107 M C 0.379 176.700 176.300 0.034 0.000 1.116 107 M CA -0.463 54.855 55.300 0.029 0.000 1.022 107 M CB 0.862 33.464 32.600 0.004 0.000 1.599 107 M HN 0.452 nan 8.290 nan 0.000 0.449 108 R N 3.530 124.051 120.500 0.035 0.000 2.027 108 R HA 0.229 4.569 4.340 -0.000 0.000 0.191 108 R C 0.780 177.093 176.300 0.022 0.000 1.221 108 R CA 0.911 57.030 56.100 0.033 0.000 1.133 108 R CB -0.880 29.442 30.300 0.035 0.000 0.770 108 R HN 0.529 nan 8.270 nan 0.000 0.515 109 K N 0.314 120.725 120.400 0.018 0.000 4.085 109 K HA 0.264 4.584 4.320 -0.000 0.000 0.195 109 K C 1.727 178.331 176.600 0.006 0.000 1.134 109 K CA 0.036 56.330 56.287 0.012 0.000 1.809 109 K CB -0.207 32.300 32.500 0.012 0.000 2.561 109 K HN -0.023 nan 8.250 nan 0.000 0.604 110 R N 0.709 121.211 120.500 0.004 0.000 2.319 110 R HA 0.125 4.465 4.340 -0.000 0.000 0.204 110 R C 0.909 177.206 176.300 -0.005 0.000 0.954 110 R CA 0.129 56.228 56.100 -0.002 0.000 1.066 110 R CB -0.440 29.858 30.300 -0.003 0.000 0.991 110 R HN 0.532 nan 8.270 nan 0.000 0.486 111 G N -0.132 108.668 108.800 0.000 0.000 2.466 111 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.204 111 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.204 111 G C -0.338 174.554 174.900 -0.013 0.000 1.600 111 G CA 0.408 45.507 45.100 -0.001 0.000 1.038 111 G HN 0.392 nan 8.290 nan 0.000 0.515 112 S N -2.301 113.392 115.700 -0.013 0.000 2.567 112 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 112 S C -0.645 173.935 174.600 -0.034 0.000 1.152 112 S CA -0.805 57.373 58.200 -0.036 0.000 0.835 112 S CB 1.202 64.370 63.200 -0.054 0.000 1.115 112 S HN 0.541 nan 8.310 nan 0.000 0.459 113 I N 3.237 123.762 120.570 -0.075 0.000 2.268 113 I HA 0.078 4.248 4.170 -0.000 0.000 0.298 113 I C 1.708 177.759 176.117 -0.110 0.000 1.185 113 I CA -0.372 60.872 61.300 -0.093 0.000 1.548 113 I CB 0.322 38.191 38.000 -0.219 0.000 1.492 113 I HN 0.702 nan 8.210 nan 0.000 0.711 114 V N 1.889 121.775 119.914 -0.046 0.000 3.078 114 V HA -0.199 3.921 4.120 -0.000 0.000 0.265 114 V C 2.025 178.075 176.094 -0.073 0.000 1.122 114 V CA 1.470 63.710 62.300 -0.101 0.000 1.141 114 V CB -0.316 31.417 31.823 -0.151 0.000 0.735 114 V HN 0.898 nan 8.190 nan 0.000 0.498 115 C N 0.597 119.939 119.300 0.070 0.000 2.435 115 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 115 C C 2.684 177.765 174.990 0.151 0.000 1.321 115 C CA 1.543 60.706 59.018 0.242 0.000 1.752 115 C CB -0.799 27.228 27.740 0.478 0.000 1.959 115 C HN 0.810 nan 8.230 nan 0.000 0.500 116 K N 0.603 120.914 120.400 -0.150 0.000 2.044 116 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 116 K C 1.869 178.332 176.600 -0.229 0.000 1.049 116 K CA 1.509 57.581 56.287 -0.359 0.000 0.945 116 K CB -0.838 31.234 32.500 -0.713 0.000 0.724 116 K HN 0.350 nan 8.250 nan 0.000 0.440 117 L N 0.927 122.032 121.223 -0.196 0.000 1.997 117 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 117 L C 2.068 178.861 176.870 -0.128 0.000 1.074 117 L CA 1.848 56.593 54.840 -0.159 0.000 0.763 117 L CB -1.016 40.944 42.059 -0.166 0.000 0.890 117 L HN 0.403 nan 8.230 nan 0.000 0.434 118 L N -0.127 121.027 121.223 -0.115 0.000 2.046 118 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 118 L C 2.465 179.362 176.870 0.045 0.000 1.077 118 L CA 2.091 56.896 54.840 -0.057 0.000 0.747 118 L CB -1.136 40.879 42.059 -0.074 0.000 0.896 118 L HN 0.343 nan 8.230 nan 0.000 0.432 119 A N -2.030 120.767 122.820 -0.039 0.000 2.067 119 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 119 A C 2.363 179.860 177.584 -0.145 0.000 1.158 119 A CA 1.657 53.530 52.037 -0.274 0.000 0.661 119 A CB -0.596 17.758 19.000 -1.076 0.000 0.801 119 A HN 0.517 nan 8.150 nan 0.000 0.452 120 S N -0.524 115.115 115.700 -0.102 0.000 2.362 120 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 120 S C 2.013 176.634 174.600 0.034 0.000 1.032 120 S CA 1.475 59.650 58.200 -0.041 0.000 0.973 120 S CB -0.317 62.840 63.200 -0.072 0.000 0.849 120 S HN 0.600 nan 8.310 nan 0.000 0.465 121 M N 0.668 120.278 119.600 0.016 0.000 2.132 121 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 121 M C 1.750 178.098 176.300 0.080 0.000 1.065 121 M CA 0.970 56.280 55.300 0.016 0.000 1.122 121 M CB -0.540 32.044 32.600 -0.028 0.000 1.365 121 M HN 0.205 nan 8.290 nan 0.000 0.411 122 L N 0.633 121.948 121.223 0.154 0.000 2.081 122 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 122 L C 2.747 179.781 176.870 0.274 0.000 1.080 122 L CA 2.178 57.167 54.840 0.248 0.000 0.754 122 L CB -1.490 40.830 42.059 0.434 0.000 0.893 122 L HN 0.276 nan 8.230 nan 0.000 0.433 123 A N -1.675 121.361 122.820 0.360 0.000 1.898 123 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 123 A C 2.317 180.009 177.584 0.180 0.000 1.183 123 A CA 0.946 53.200 52.037 0.360 0.000 0.622 123 A CB -0.279 18.995 19.000 0.456 0.000 0.824 123 A HN 0.183 nan 8.150 nan 0.000 0.444 124 K N 0.170 120.648 120.400 0.129 0.000 2.063 124 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 124 K C 2.054 178.717 176.600 0.105 0.000 1.048 124 K CA 1.405 57.742 56.287 0.082 0.000 0.928 124 K CB -0.727 31.785 32.500 0.021 0.000 0.713 124 K HN 0.439 nan 8.250 nan 0.000 0.442 125 A N 0.239 123.114 122.820 0.091 0.000 2.225 125 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 125 A C 0.908 178.608 177.584 0.193 0.000 1.164 125 A CA 1.219 53.352 52.037 0.159 0.000 0.710 125 A CB -0.488 18.567 19.000 0.091 0.000 0.780 125 A HN 0.411 nan 8.150 nan 0.000 0.473 126 G N -1.493 107.379 108.800 0.120 0.000 2.643 126 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.280 126 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.280 126 G C -0.626 174.249 174.900 -0.042 0.000 1.120 126 G CA 0.007 45.134 45.100 0.046 0.000 1.165 126 G HN 0.593 nan 8.290 nan 0.000 0.540 127 L N 0.987 122.139 121.223 -0.118 0.000 2.305 127 L HA 0.664 5.004 4.340 -0.000 0.000 0.284 127 L C 1.607 178.127 176.870 -0.584 0.000 1.013 127 L CA 0.348 54.998 54.840 -0.317 0.000 0.819 127 L CB 1.604 43.470 42.059 -0.322 0.000 1.227 127 L HN 0.297 nan 8.230 nan 0.000 0.417 128 T N 2.365 116.686 114.554 -0.389 0.000 2.777 128 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 128 T C -0.060 174.433 174.700 -0.344 0.000 1.040 128 T CA 1.756 63.690 62.100 -0.276 0.000 1.141 128 T CB -0.196 68.598 68.868 -0.125 0.000 0.868 128 T HN 0.824 nan 8.240 nan 0.000 0.444 129 H N -1.547 117.183 119.070 -0.566 0.000 2.969 129 H HA 0.496 5.052 4.556 -0.000 0.000 0.304 129 H C -1.635 173.625 175.328 -0.114 0.000 1.400 129 H CA -1.434 54.442 56.048 -0.286 0.000 1.182 129 H CB 0.533 30.328 29.762 0.054 0.000 1.865 129 H HN 0.128 nan 8.280 nan 0.000 0.512 130 I N 0.634 121.050 120.570 -0.257 0.000 2.569 130 I HA 0.576 4.746 4.170 -0.000 0.000 0.296 130 I C -1.219 174.651 176.117 -0.413 0.000 1.028 130 I CA -0.924 60.189 61.300 -0.313 0.000 1.082 130 I CB 1.651 39.600 38.000 -0.084 0.000 1.264 130 I HN 0.609 nan 8.210 nan 0.000 0.429 131 I N 4.807 125.219 120.570 -0.263 0.000 2.385 131 I HA 0.587 4.757 4.170 -0.000 0.000 0.294 131 I C 0.286 176.364 176.117 -0.066 0.000 0.988 131 I CA -0.268 60.961 61.300 -0.119 0.000 1.265 131 I CB 1.736 39.719 38.000 -0.028 0.000 1.388 131 I HN 0.837 nan 8.210 nan 0.000 0.480 132 T N 6.024 120.549 114.554 -0.049 0.000 2.762 132 T HA 0.593 4.943 4.350 -0.000 0.000 0.301 132 T C -1.342 173.375 174.700 0.029 0.000 1.299 132 T CA -0.676 61.425 62.100 0.002 0.000 1.005 132 T CB 1.654 70.499 68.868 -0.038 0.000 1.377 132 T HN 0.463 nan 8.240 nan 0.000 0.504 133 M N 2.073 121.744 119.600 0.118 0.000 2.395 133 M HA 0.361 4.841 4.480 -0.000 0.000 0.307 133 M C -0.847 175.615 176.300 0.269 0.000 1.091 133 M CA -0.489 54.887 55.300 0.127 0.000 0.919 133 M CB 1.802 34.444 32.600 0.070 0.000 1.662 133 M HN 0.751 nan 8.290 nan 0.000 0.440 134 D N 2.804 123.305 120.400 0.169 0.000 2.802 134 D HA -0.169 4.471 4.640 -0.000 0.000 0.229 134 D C -0.492 175.998 176.300 0.317 0.000 1.203 134 D CA 0.769 54.900 54.000 0.218 0.000 0.712 134 D CB -0.931 39.970 40.800 0.168 0.000 0.973 134 D HN 0.558 nan 8.370 nan 0.000 0.407 135 L N 0.501 121.841 121.223 0.195 0.000 2.628 135 L HA -0.169 4.171 4.340 -0.000 0.000 0.292 135 L C 2.298 179.290 176.870 0.203 0.000 1.250 135 L CA 0.107 55.042 54.840 0.159 0.000 0.892 135 L CB 0.282 42.365 42.059 0.040 0.000 1.138 135 L HN 0.310 nan 8.230 nan 0.000 0.502 136 H N 2.002 121.151 119.070 0.131 0.000 2.357 136 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 136 H C 0.041 175.421 175.328 0.087 0.000 1.108 136 H CA 1.680 57.807 56.048 0.132 0.000 1.273 136 H CB 0.361 30.208 29.762 0.142 0.000 1.367 136 H HN 0.467 nan 8.280 nan 0.000 0.498 137 Q N -0.545 119.251 119.800 -0.007 0.000 2.315 137 Q HA 0.195 4.535 4.340 -0.000 0.000 0.273 137 Q C 0.417 176.380 176.000 -0.062 0.000 1.053 137 Q CA -0.542 55.207 55.803 -0.090 0.000 0.817 137 Q CB 1.967 30.648 28.738 -0.095 0.000 1.326 137 Q HN 0.299 nan 8.270 nan 0.000 0.423 138 K N 0.930 121.304 120.400 -0.044 0.000 2.217 138 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 138 K C 1.314 177.871 176.600 -0.072 0.000 1.051 138 K CA 1.074 57.343 56.287 -0.030 0.000 0.952 138 K CB 0.416 32.919 32.500 0.005 0.000 0.736 138 K HN 0.537 nan 8.250 nan 0.000 0.453 139 E N 1.455 121.604 120.200 -0.084 0.000 2.160 139 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 139 E C 1.941 178.373 176.600 -0.279 0.000 0.991 139 E CA 1.121 57.458 56.400 -0.105 0.000 0.810 139 E CB -0.562 29.112 29.700 -0.042 0.000 0.742 139 E HN 0.404 nan 8.360 nan 0.000 0.466 140 I N 1.621 121.915 120.570 -0.460 0.000 2.399 140 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 140 I C 2.873 178.613 176.117 -0.628 0.000 1.146 140 I CA 1.335 61.974 61.300 -1.102 0.000 1.412 140 I CB -0.469 37.134 38.000 -0.662 0.000 1.076 140 I HN 0.129 nan 8.210 nan 0.000 0.432 141 Q N 1.227 120.885 119.800 -0.236 0.000 2.308 141 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 141 Q C 2.189 178.209 176.000 0.034 0.000 0.985 141 Q CA 1.711 57.473 55.803 -0.067 0.000 0.881 141 Q CB -0.253 28.436 28.738 -0.081 0.000 0.917 141 Q HN 0.601 nan 8.270 nan 0.000 0.443 142 G N -0.310 108.474 108.800 -0.027 0.000 2.443 142 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 142 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 142 G C 0.819 175.828 174.900 0.182 0.000 1.131 142 G CA 0.380 45.522 45.100 0.070 0.000 0.775 142 G HN 0.354 nan 8.290 nan 0.000 0.547 143 F N 0.517 120.451 119.950 -0.027 0.000 2.333 143 F HA 0.224 4.751 4.527 -0.000 0.000 0.300 143 F C 0.715 176.271 175.800 -0.406 0.000 1.083 143 F CA -0.850 57.008 58.000 -0.237 0.000 1.395 143 F CB -0.996 37.780 39.000 -0.373 0.000 1.056 143 F HN -0.057 nan 8.300 nan 0.000 0.529 144 F N 0.388 120.258 119.950 -0.133 0.000 2.411 144 F HA 0.201 4.728 4.527 -0.000 0.000 0.350 144 F C 1.511 177.055 175.800 -0.427 0.000 1.114 144 F CA -0.720 57.002 58.000 -0.464 0.000 1.135 144 F CB 0.829 39.424 39.000 -0.675 0.000 1.120 144 F HN -0.215 nan 8.300 nan 0.000 0.495 145 S N 2.435 117.940 115.700 -0.325 0.000 2.701 145 S HA 0.182 4.652 4.470 -0.000 0.000 0.220 145 S C -0.224 174.385 174.600 0.015 0.000 0.954 145 S CA -0.201 57.936 58.200 -0.105 0.000 0.936 145 S CB -1.139 62.049 63.200 -0.019 0.000 0.777 145 S HN 0.444 nan 8.310 nan 0.000 0.518 146 F N -2.099 117.957 119.950 0.177 0.000 2.664 146 F HA 0.864 5.391 4.527 -0.000 0.000 0.317 146 F C -3.412 172.476 175.800 0.146 0.000 1.108 146 F CA -3.483 54.603 58.000 0.144 0.000 0.957 146 F CB -0.314 38.778 39.000 0.153 0.000 1.365 146 F HN -0.299 nan 8.300 nan 0.000 0.475 147 P HA 0.329 nan 4.420 nan 0.000 0.269 147 P C -1.018 176.527 177.300 0.410 0.000 1.215 147 P CA -0.138 63.158 63.100 0.327 0.000 0.780 147 P CB 1.006 32.835 31.700 0.214 0.000 0.898 148 V N 1.890 121.927 119.914 0.206 0.000 2.962 148 V HA 0.384 4.504 4.120 -0.000 0.000 0.313 148 V C -0.717 175.453 176.094 0.126 0.000 1.099 148 V CA -0.531 61.795 62.300 0.043 0.000 0.971 148 V CB 2.516 34.212 31.823 -0.211 0.000 1.028 148 V HN 0.456 nan 8.190 nan 0.000 0.430 149 D N 2.722 123.182 120.400 0.102 0.000 2.471 149 D HA 0.219 4.859 4.640 -0.000 0.000 0.245 149 D C -0.874 175.514 176.300 0.145 0.000 1.116 149 D CA -0.260 53.901 54.000 0.268 0.000 0.853 149 D CB 1.870 42.849 40.800 0.298 0.000 1.123 149 D HN 0.554 nan 8.370 nan 0.000 0.540 150 N N 3.885 122.718 118.700 0.222 0.000 2.767 150 N HA 0.157 4.897 4.740 -0.000 0.000 0.238 150 N C -0.602 174.905 175.510 -0.006 0.000 1.083 150 N CA -0.273 52.826 53.050 0.081 0.000 0.964 150 N CB 0.187 38.721 38.487 0.079 0.000 1.252 150 N HN 0.314 nan 8.380 nan 0.000 0.512 151 L N 1.603 122.752 121.223 -0.124 0.000 2.436 151 L HA 0.419 4.759 4.340 -0.000 0.000 0.265 151 L C 1.182 177.973 176.870 -0.133 0.000 1.168 151 L CA -0.638 54.037 54.840 -0.274 0.000 0.815 151 L CB 0.595 42.520 42.059 -0.223 0.000 1.109 151 L HN 0.247 nan 8.230 nan 0.000 0.462 152 R N 0.747 121.159 120.500 -0.147 0.000 2.540 152 R HA 0.470 4.810 4.340 -0.000 0.000 0.287 152 R C 0.257 176.549 176.300 -0.013 0.000 0.980 152 R CA -0.284 55.791 56.100 -0.041 0.000 0.966 152 R CB 1.835 32.119 30.300 -0.027 0.000 1.106 152 R HN 0.799 nan 8.270 nan 0.000 0.480 153 A N 1.219 124.050 122.820 0.019 0.000 2.220 153 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 153 A C 1.640 179.295 177.584 0.118 0.000 1.176 153 A CA 0.293 52.352 52.037 0.038 0.000 0.834 153 A CB 0.094 19.078 19.000 -0.026 0.000 0.868 153 A HN 0.726 nan 8.150 nan 0.000 0.488 154 S N 1.792 117.539 115.700 0.078 0.000 2.380 154 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 154 S C -0.358 174.212 174.600 -0.050 0.000 1.050 154 S CA 1.959 60.130 58.200 -0.049 0.000 1.100 154 S CB -1.749 61.335 63.200 -0.192 0.000 0.984 154 S HN 0.437 nan 8.310 nan 0.000 0.434 155 P HA -0.157 nan 4.420 nan 0.000 0.219 155 P C 1.091 178.350 177.300 -0.068 0.000 1.161 155 P CA 1.382 64.449 63.100 -0.055 0.000 0.909 155 P CB -0.177 31.508 31.700 -0.025 0.000 0.793 156 F N -1.592 118.329 119.950 -0.048 0.000 2.098 156 F HA -0.057 4.470 4.527 -0.000 0.000 0.294 156 F C 2.472 178.281 175.800 0.015 0.000 1.107 156 F CA 1.054 59.043 58.000 -0.018 0.000 1.234 156 F CB -1.401 37.587 39.000 -0.021 0.000 1.002 156 F HN -0.225 nan 8.300 nan 0.000 0.472 157 L N -0.733 120.626 121.223 0.227 0.000 2.042 157 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 157 L C 2.400 179.371 176.870 0.168 0.000 1.076 157 L CA 0.806 55.764 54.840 0.197 0.000 0.749 157 L CB -0.711 41.494 42.059 0.243 0.000 0.893 157 L HN 0.156 nan 8.230 nan 0.000 0.432 158 L N -0.668 120.562 121.223 0.012 0.000 2.046 158 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 158 L C 2.687 179.493 176.870 -0.106 0.000 1.077 158 L CA 1.632 56.408 54.840 -0.107 0.000 0.747 158 L CB -0.893 41.022 42.059 -0.240 0.000 0.896 158 L HN 0.276 nan 8.230 nan 0.000 0.432 159 Q N -1.355 118.398 119.800 -0.078 0.000 2.061 159 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 159 Q C 2.304 178.270 176.000 -0.058 0.000 0.984 159 Q CA 1.900 57.643 55.803 -0.100 0.000 0.846 159 Q CB -0.551 28.121 28.738 -0.111 0.000 0.902 159 Q HN 0.589 nan 8.270 nan 0.000 0.421 160 Y N 0.777 121.038 120.300 -0.065 0.000 2.207 160 Y HA -0.236 4.314 4.550 -0.000 0.000 0.287 160 Y C 1.998 177.850 175.900 -0.081 0.000 1.156 160 Y CA 1.183 59.263 58.100 -0.034 0.000 1.182 160 Y CB -0.170 38.307 38.460 0.029 0.000 0.979 160 Y HN 0.066 nan 8.280 nan 0.000 0.521 161 I N 0.521 121.038 120.570 -0.087 0.000 2.091 161 I HA -0.351 3.819 4.170 -0.000 0.000 0.239 161 I C 1.731 177.550 176.117 -0.497 0.000 1.061 161 I CA 1.827 62.972 61.300 -0.258 0.000 1.317 161 I CB -1.507 36.362 38.000 -0.218 0.000 1.031 161 I HN 0.400 nan 8.210 nan 0.000 0.401 162 Q N 0.080 119.517 119.800 -0.604 0.000 2.329 162 Q HA -0.061 4.279 4.340 -0.000 0.000 0.208 162 Q C 1.651 177.474 176.000 -0.295 0.000 0.934 162 Q CA 0.090 55.475 55.803 -0.697 0.000 0.951 162 Q CB 0.313 28.647 28.738 -0.673 0.000 1.017 162 Q HN 0.497 nan 8.270 nan 0.000 0.490 163 E N 1.137 121.163 120.200 -0.290 0.000 2.176 163 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 163 E C 0.324 176.799 176.600 -0.209 0.000 0.947 163 E CA 0.730 57.007 56.400 -0.206 0.000 0.960 163 E CB 0.765 30.357 29.700 -0.180 0.000 1.002 163 E HN 0.056 nan 8.360 nan 0.000 0.479 164 E N 0.823 120.795 120.200 -0.379 0.000 4.017 164 E HA 0.304 4.654 4.350 -0.000 0.000 0.205 164 E C -0.724 175.695 176.600 -0.303 0.000 1.054 164 E CA -0.147 56.093 56.400 -0.266 0.000 1.398 164 E CB 0.671 30.273 29.700 -0.163 0.000 1.164 164 E HN 0.280 nan 8.360 nan 0.000 0.445 165 I N 2.623 123.007 120.570 -0.309 0.000 2.306 165 I HA 0.228 4.398 4.170 -0.000 0.000 0.288 165 I C -2.239 173.846 176.117 -0.054 0.000 1.036 165 I CA -2.030 59.130 61.300 -0.232 0.000 1.221 165 I CB 1.083 38.812 38.000 -0.451 0.000 1.385 165 I HN -0.247 nan 8.210 nan 0.000 0.472 166 P HA 0.021 nan 4.420 nan 0.000 0.263 166 P C -0.314 177.015 177.300 0.048 0.000 1.195 166 P CA 0.192 63.324 63.100 0.053 0.000 0.762 166 P CB 0.182 31.934 31.700 0.087 0.000 0.799 167 N N 1.584 120.301 118.700 0.030 0.000 2.740 167 N HA -0.237 4.502 4.740 -0.000 0.000 0.248 167 N C 0.815 176.267 175.510 -0.097 0.000 1.062 167 N CA 0.829 53.849 53.050 -0.050 0.000 0.704 167 N CB -1.720 36.774 38.487 0.012 0.000 0.968 167 N HN 0.636 nan 8.380 nan 0.000 0.547 168 Y N 0.846 121.096 120.300 -0.084 0.000 2.193 168 Y HA -0.194 4.356 4.550 0.000 0.000 0.285 168 Y C 2.173 178.034 175.900 -0.065 0.000 1.166 168 Y CA 1.590 59.620 58.100 -0.116 0.000 1.181 168 Y CB -0.376 38.004 38.460 -0.134 0.000 0.976 168 Y HN 0.174 nan 8.280 nan 0.000 0.520 169 R N 1.040 121.112 120.500 -0.712 0.000 2.170 169 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 169 R C 1.443 177.649 176.300 -0.157 0.000 1.145 169 R CA 1.649 57.490 56.100 -0.431 0.000 0.984 169 R CB -1.399 28.592 30.300 -0.514 0.000 0.869 169 R HN 0.598 nan 8.270 nan 0.000 0.455 170 N N 1.153 119.786 118.700 -0.111 0.000 2.515 170 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 170 N C -0.015 175.498 175.510 0.005 0.000 1.109 170 N CA 0.245 53.285 53.050 -0.017 0.000 0.903 170 N CB 0.248 38.763 38.487 0.046 0.000 0.969 170 N HN 0.263 nan 8.380 nan 0.000 0.450 171 A N 0.662 123.472 122.820 -0.016 0.000 2.313 171 A HA 0.386 4.706 4.320 -0.000 0.000 0.261 171 A C -0.268 177.324 177.584 0.012 0.000 1.090 171 A CA -0.275 51.751 52.037 -0.017 0.000 0.807 171 A CB 1.232 20.216 19.000 -0.026 0.000 1.055 171 A HN 0.046 nan 8.150 nan 0.000 0.492 172 V N 2.556 122.477 119.914 0.012 0.000 2.525 172 V HA 0.493 4.613 4.120 -0.000 0.000 0.299 172 V C -0.864 175.250 176.094 0.033 0.000 1.034 172 V CA -0.685 61.631 62.300 0.028 0.000 0.863 172 V CB 1.099 32.937 31.823 0.025 0.000 0.999 172 V HN 0.721 nan 8.190 nan 0.000 0.423 173 I N 7.155 127.753 120.570 0.048 0.000 2.618 173 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 173 I C 0.213 176.346 176.117 0.028 0.000 1.146 173 I CA 0.957 62.285 61.300 0.047 0.000 1.425 173 I CB 1.217 39.263 38.000 0.077 0.000 1.383 173 I HN 0.425 nan 8.210 nan 0.000 0.562 174 V N 5.884 125.807 119.914 0.015 0.000 2.769 174 V HA 0.810 4.930 4.120 -0.000 0.000 0.312 174 V C -0.072 176.013 176.094 -0.014 0.000 1.061 174 V CA -0.953 61.352 62.300 0.007 0.000 0.931 174 V CB 1.808 33.639 31.823 0.014 0.000 1.010 174 V HN 0.797 nan 8.190 nan 0.000 0.433 175 A N 2.277 125.086 122.820 -0.018 0.000 2.273 175 A HA 0.482 4.802 4.320 -0.000 0.000 0.315 175 A C 0.953 178.503 177.584 -0.056 0.000 1.256 175 A CA -0.514 51.500 52.037 -0.039 0.000 0.851 175 A CB 0.793 19.776 19.000 -0.028 0.000 1.172 175 A HN 0.921 nan 8.150 nan 0.000 0.508 176 K N 1.525 121.857 120.400 -0.113 0.000 2.173 176 K HA -0.145 4.174 4.320 -0.000 0.000 0.207 176 K C 0.679 177.206 176.600 -0.122 0.000 1.046 176 K CA 1.888 58.062 56.287 -0.187 0.000 0.929 176 K CB -0.072 32.173 32.500 -0.424 0.000 0.720 176 K HN 0.933 nan 8.250 nan 0.000 0.453 177 S N -2.952 112.699 115.700 -0.082 0.000 2.615 177 S HA 0.298 4.768 4.470 -0.000 0.000 0.269 177 S C -2.591 171.995 174.600 -0.024 0.000 1.161 177 S CA -1.324 56.857 58.200 -0.033 0.000 0.817 177 S CB 1.838 65.017 63.200 -0.036 0.000 1.131 177 S HN -0.219 nan 8.310 nan 0.000 0.467 178 P HA -0.148 nan 4.420 nan 0.000 0.216 178 P C 1.041 178.324 177.300 -0.027 0.000 1.157 178 P CA 2.013 65.091 63.100 -0.037 0.000 0.880 178 P CB -0.215 31.451 31.700 -0.057 0.000 0.791 179 D N -0.700 119.689 120.400 -0.018 0.000 2.203 179 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 179 D C 1.540 177.827 176.300 -0.023 0.000 0.997 179 D CA 1.427 55.417 54.000 -0.016 0.000 0.863 179 D CB -0.505 40.299 40.800 0.006 0.000 0.928 179 D HN 0.079 nan 8.370 nan 0.000 0.458 180 A N -0.611 122.196 122.820 -0.022 0.000 2.251 180 A HA 0.495 4.815 4.320 -0.000 0.000 0.209 180 A C 2.092 179.662 177.584 -0.023 0.000 1.187 180 A CA 0.828 52.851 52.037 -0.023 0.000 0.823 180 A CB -0.364 18.614 19.000 -0.036 0.000 0.846 180 A HN 0.297 nan 8.150 nan 0.000 0.486 181 A N 0.969 123.777 122.820 -0.020 0.000 1.908 181 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 181 A C 2.080 179.664 177.584 0.001 0.000 1.181 181 A CA 1.958 53.988 52.037 -0.012 0.000 0.627 181 A CB -0.337 18.654 19.000 -0.015 0.000 0.818 181 A HN 0.545 nan 8.150 nan 0.000 0.445 182 K N -0.659 119.742 120.400 0.002 0.000 2.025 182 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 182 K C 2.288 178.912 176.600 0.039 0.000 1.049 182 K CA 1.329 57.627 56.287 0.018 0.000 0.933 182 K CB -0.223 32.283 32.500 0.010 0.000 0.714 182 K HN 0.387 nan 8.250 nan 0.000 0.438 183 R N 0.680 121.196 120.500 0.027 0.000 2.091 183 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 183 R C 2.428 178.742 176.300 0.023 0.000 1.136 183 R CA 1.437 57.562 56.100 0.040 0.000 0.959 183 R CB -0.501 29.799 30.300 -0.000 0.000 0.856 183 R HN 0.212 nan 8.270 nan 0.000 0.437 184 A N 1.069 123.875 122.820 -0.023 0.000 1.898 184 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 184 A C 2.173 179.804 177.584 0.079 0.000 1.181 184 A CA 1.011 53.031 52.037 -0.029 0.000 0.620 184 A CB -0.453 18.528 19.000 -0.031 0.000 0.819 184 A HN 0.218 nan 8.150 nan 0.000 0.442 185 Q N 0.355 120.198 119.800 0.072 0.000 2.112 185 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 185 Q C 2.291 178.362 176.000 0.118 0.000 0.987 185 Q CA 2.210 58.060 55.803 0.079 0.000 0.858 185 Q CB -0.485 28.285 28.738 0.054 0.000 0.905 185 Q HN 0.592 nan 8.270 nan 0.000 0.420 186 S N -0.904 114.896 115.700 0.166 0.000 2.423 186 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 186 S C 1.638 176.349 174.600 0.185 0.000 1.014 186 S CA 0.738 59.040 58.200 0.169 0.000 0.965 186 S CB -0.163 63.154 63.200 0.194 0.000 0.785 186 S HN 0.450 nan 8.310 nan 0.000 0.495 187 Y N 1.443 121.758 120.300 0.025 0.000 2.231 187 Y HA 0.311 4.861 4.550 -0.000 0.000 0.294 187 Y C 2.747 178.662 175.900 0.024 0.000 1.120 187 Y CA 0.247 58.361 58.100 0.024 0.000 1.141 187 Y CB -1.203 37.275 38.460 0.029 0.000 1.022 187 Y HN 0.320 nan 8.280 nan 0.000 0.523 188 A N 0.150 123.085 122.820 0.192 0.000 1.865 188 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 188 A C 2.268 179.898 177.584 0.076 0.000 1.191 188 A CA 2.006 54.110 52.037 0.112 0.000 0.623 188 A CB -0.768 18.284 19.000 0.087 0.000 0.826 188 A HN 0.435 nan 8.150 nan 0.000 0.444 189 E N -0.090 120.150 120.200 0.067 0.000 2.085 189 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 189 E C 2.257 178.870 176.600 0.023 0.000 0.994 189 E CA 1.538 57.962 56.400 0.041 0.000 0.801 189 E CB -0.142 29.581 29.700 0.038 0.000 0.743 189 E HN 0.647 nan 8.360 nan 0.000 0.453 190 R N -0.450 120.055 120.500 0.009 0.000 2.100 190 R HA 0.089 4.428 4.340 -0.000 0.000 0.220 190 R C 2.471 178.762 176.300 -0.015 0.000 1.091 190 R CA 0.558 56.642 56.100 -0.027 0.000 0.986 190 R CB 0.008 30.255 30.300 -0.088 0.000 0.888 190 R HN 0.179 nan 8.270 nan 0.000 0.444 191 L N 0.240 121.470 121.223 0.012 0.000 2.558 191 L HA 0.139 4.479 4.340 -0.000 0.000 0.225 191 L C 0.143 177.062 176.870 0.082 0.000 1.128 191 L CA 0.181 55.054 54.840 0.054 0.000 0.868 191 L CB -0.006 42.103 42.059 0.083 0.000 1.006 191 L HN 0.140 nan 8.230 nan 0.000 0.454 192 R N -0.169 120.364 120.500 0.054 0.000 3.531 192 R HA -0.152 4.188 4.340 -0.000 0.000 0.280 192 R C -0.662 175.666 176.300 0.048 0.000 1.130 192 R CA 0.356 56.483 56.100 0.045 0.000 0.757 192 R CB -2.377 27.945 30.300 0.036 0.000 1.218 192 R HN 0.293 nan 8.270 nan 0.000 0.454 193 L N -1.210 120.049 121.223 0.059 0.000 2.286 193 L HA 0.677 5.017 4.340 -0.000 0.000 0.265 193 L C 1.476 178.374 176.870 0.047 0.000 1.012 193 L CA -0.866 54.007 54.840 0.055 0.000 0.818 193 L CB 1.107 43.212 42.059 0.077 0.000 1.337 193 L HN 0.138 nan 8.230 nan 0.000 0.438 194 G N 0.200 109.024 108.800 0.039 0.000 2.684 194 G HA2 0.403 4.363 3.960 -0.000 0.000 0.255 194 G HA3 0.403 4.363 3.960 -0.000 0.000 0.255 194 G C -1.193 173.731 174.900 0.040 0.000 1.219 194 G CA -0.093 45.028 45.100 0.035 0.000 0.901 194 G HN 0.408 nan 8.290 nan 0.000 0.548 195 L N -0.138 121.105 121.223 0.034 0.000 2.505 195 L HA 0.762 5.102 4.340 -0.000 0.000 0.266 195 L C -0.160 176.726 176.870 0.026 0.000 0.954 195 L CA -0.347 54.513 54.840 0.033 0.000 0.852 195 L CB 1.680 43.760 42.059 0.035 0.000 1.282 195 L HN 0.933 nan 8.230 nan 0.000 0.403 196 A N 3.584 126.418 122.820 0.024 0.000 2.435 196 A HA 0.951 5.271 4.320 -0.000 0.000 0.296 196 A C -1.590 176.006 177.584 0.020 0.000 1.147 196 A CA -0.398 51.653 52.037 0.024 0.000 0.775 196 A CB 2.125 21.140 19.000 0.026 0.000 1.340 196 A HN 1.182 nan 8.150 nan 0.000 0.427 197 V N 0.871 120.801 119.914 0.027 0.000 2.932 197 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 197 V C -1.370 174.759 176.094 0.058 0.000 1.147 197 V CA -0.564 61.752 62.300 0.026 0.000 0.951 197 V CB 1.635 33.464 31.823 0.011 0.000 1.031 197 V HN 0.786 nan 8.190 nan 0.000 0.426 198 I N 6.294 126.893 120.570 0.048 0.000 2.577 198 I HA 0.760 4.930 4.170 -0.000 0.000 0.305 198 I C -0.160 176.044 176.117 0.145 0.000 0.986 198 I CA -0.213 61.125 61.300 0.064 0.000 1.189 198 I CB 1.693 39.694 38.000 0.002 0.000 1.355 198 I HN 1.065 nan 8.210 nan 0.000 0.476 240 P HA 0.154 nan 4.420 nan 0.000 0.236 240 P C 0.665 177.899 177.300 -0.111 0.000 1.172 240 P CA -0.015 63.039 63.100 -0.076 0.000 0.759 240 P CB -0.207 31.444 31.700 -0.081 0.000 0.843 241 I N 1.241 121.736 120.570 -0.125 0.000 3.017 241 I HA -0.238 3.932 4.170 -0.000 0.000 0.126 241 I C -0.427 175.609 176.117 -0.135 0.000 0.915 241 I CA 1.000 62.227 61.300 -0.122 0.000 2.774 241 I CB -0.758 37.203 38.000 -0.066 0.000 0.800 241 I HN 0.239 nan 8.210 nan 0.000 0.349 242 T N 4.643 119.079 114.554 -0.198 0.000 2.916 242 T HA 0.735 5.085 4.350 -0.000 0.000 0.305 242 T C -0.110 174.542 174.700 -0.081 0.000 1.119 242 T CA -0.438 61.577 62.100 -0.141 0.000 1.008 242 T CB 1.542 70.306 68.868 -0.173 0.000 1.129 242 T HN 1.407 nan 8.240 nan 0.000 0.480 243 V N 0.471 120.371 119.914 -0.024 0.000 2.607 243 V HA 0.811 4.931 4.120 -0.000 0.000 0.289 243 V C -0.416 175.703 176.094 0.042 0.000 1.053 243 V CA -0.632 61.679 62.300 0.017 0.000 0.996 243 V CB 1.150 32.982 31.823 0.015 0.000 0.995 243 V HN 0.821 nan 8.190 nan 0.000 0.476 244 V N 5.313 125.269 119.914 0.071 0.000 2.326 244 V HA 0.921 5.041 4.120 -0.000 0.000 0.281 244 V C 0.616 176.737 176.094 0.045 0.000 1.015 244 V CA 0.604 62.947 62.300 0.072 0.000 0.823 244 V CB 0.160 32.044 31.823 0.103 0.000 1.009 244 V HN 1.733 nan 8.190 nan 0.000 0.436 245 G N 3.892 112.714 108.800 0.036 0.000 2.348 245 G HA2 0.040 4.000 3.960 -0.000 0.000 0.606 245 G HA3 0.040 4.000 3.960 -0.000 0.000 0.606 245 G C -1.337 173.579 174.900 0.027 0.000 1.466 245 G CA -1.131 43.987 45.100 0.029 0.000 0.950 245 G HN 0.619 nan 8.290 nan 0.000 0.657 246 D N -0.209 120.206 120.400 0.025 0.000 2.371 246 D HA 0.356 4.996 4.640 -0.000 0.000 0.256 246 D C 0.991 177.309 176.300 0.029 0.000 1.193 246 D CA 0.497 54.513 54.000 0.026 0.000 0.881 246 D CB 2.188 43.003 40.800 0.025 0.000 1.143 246 D HN 0.542 nan 8.370 nan 0.000 0.473 247 V N 2.601 122.534 119.914 0.032 0.000 3.371 247 V HA 0.276 4.396 4.120 -0.000 0.000 0.246 247 V C 1.124 177.247 176.094 0.048 0.000 1.303 247 V CA 0.688 63.009 62.300 0.035 0.000 1.156 247 V CB 0.004 31.845 31.823 0.030 0.000 0.929 247 V HN 0.681 nan 8.190 nan 0.000 0.459 248 G N 0.136 108.966 108.800 0.050 0.000 2.469 248 G HA2 0.284 4.244 3.960 -0.000 0.000 0.229 248 G HA3 0.284 4.244 3.960 -0.000 0.000 0.229 248 G C 1.157 176.109 174.900 0.087 0.000 1.222 248 G CA 0.407 45.545 45.100 0.064 0.000 0.861 248 G HN 1.659 nan 8.290 nan 0.000 0.538 249 G N 0.557 109.429 108.800 0.120 0.000 2.187 249 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 249 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 249 G C 0.512 175.562 174.900 0.250 0.000 1.000 249 G CA 1.072 46.260 45.100 0.146 0.000 0.718 249 G HN 0.925 nan 8.290 nan 0.000 0.519 250 R N -0.975 119.680 120.500 0.258 0.000 2.771 250 R HA 0.608 4.948 4.340 -0.000 0.000 0.274 250 R C 0.122 176.371 176.300 -0.084 0.000 0.987 250 R CA -0.994 55.214 56.100 0.180 0.000 0.908 250 R CB 1.794 32.140 30.300 0.077 0.000 1.213 250 R HN 0.337 nan 8.270 nan 0.000 0.468 251 I N 1.518 121.896 120.570 -0.320 0.000 2.452 251 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 251 I C -0.213 175.814 176.117 -0.150 0.000 1.079 251 I CA 0.043 61.065 61.300 -0.464 0.000 1.387 251 I CB 0.652 38.386 38.000 -0.444 0.000 1.404 251 I HN 0.701 nan 8.210 nan 0.000 0.522 252 A N 8.443 131.216 122.820 -0.079 0.000 2.363 252 A HA 0.616 4.936 4.320 -0.000 0.000 0.270 252 A C -0.295 177.326 177.584 0.062 0.000 1.121 252 A CA -0.427 51.612 52.037 0.005 0.000 0.800 252 A CB 0.275 19.288 19.000 0.021 0.000 1.052 252 A HN 0.795 nan 8.150 nan 0.000 0.493 253 I N 3.675 124.277 120.570 0.054 0.000 2.439 253 I HA 0.264 4.434 4.170 -0.000 0.000 0.283 253 I C -0.655 175.504 176.117 0.069 0.000 1.023 253 I CA -0.147 61.205 61.300 0.087 0.000 1.100 253 I CB 1.339 39.368 38.000 0.048 0.000 1.238 253 I HN 0.502 nan 8.210 nan 0.000 0.445 254 I N 6.433 127.060 120.570 0.095 0.000 2.395 254 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 254 I C -0.197 175.947 176.117 0.044 0.000 1.023 254 I CA -0.591 60.751 61.300 0.071 0.000 1.350 254 I CB 1.483 39.554 38.000 0.119 0.000 1.409 254 I HN 0.213 nan 8.210 nan 0.000 0.507 255 V N 5.619 125.509 119.914 -0.040 0.000 2.604 255 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 255 V C -0.421 175.628 176.094 -0.074 0.000 1.043 255 V CA -0.409 61.795 62.300 -0.160 0.000 0.888 255 V CB 2.067 33.590 31.823 -0.499 0.000 0.995 255 V HN 0.734 nan 8.190 nan 0.000 0.429 256 D N 1.063 121.455 120.400 -0.012 0.000 2.692 256 D HA 0.187 4.827 4.640 -0.000 0.000 0.290 256 D C -0.244 176.115 176.300 0.100 0.000 1.281 256 D CA -0.198 53.853 54.000 0.085 0.000 0.804 256 D CB 2.626 43.578 40.800 0.253 0.000 1.331 256 D HN 0.620 nan 8.370 nan 0.000 0.432 257 D N -0.001 120.499 120.400 0.165 0.000 2.201 257 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 257 D C 0.869 177.301 176.300 0.219 0.000 0.961 257 D CA 0.913 55.033 54.000 0.201 0.000 0.861 257 D CB 0.721 41.695 40.800 0.289 0.000 0.997 257 D HN 0.383 nan 8.370 nan 0.000 0.486 258 I N 0.228 120.938 120.570 0.234 0.000 2.689 258 I HA 0.362 4.532 4.170 -0.000 0.000 0.299 258 I C -0.580 175.603 176.117 0.110 0.000 1.059 258 I CA -1.112 60.274 61.300 0.144 0.000 1.055 258 I CB 2.795 40.851 38.000 0.094 0.000 1.243 258 I HN -0.198 nan 8.210 nan 0.000 0.425 259 I N 3.440 123.961 120.570 -0.081 0.000 2.502 259 I HA 0.257 4.427 4.170 -0.000 0.000 0.276 259 I C -0.058 175.968 176.117 -0.152 0.000 1.057 259 I CA -0.200 60.943 61.300 -0.261 0.000 1.163 259 I CB 0.962 38.640 38.000 -0.536 0.000 1.288 259 I HN 0.595 nan 8.210 nan 0.000 0.479 260 D N 3.489 123.863 120.400 -0.044 0.000 2.648 260 D HA -0.052 4.588 4.640 -0.000 0.000 0.261 260 D C 0.377 176.664 176.300 -0.022 0.000 1.261 260 D CA 0.934 54.903 54.000 -0.052 0.000 1.011 260 D CB 0.429 41.206 40.800 -0.037 0.000 1.092 260 D HN 0.401 nan 8.370 nan 0.000 0.417 261 D N 0.817 121.240 120.400 0.039 0.000 2.396 261 D HA 0.023 4.663 4.640 -0.000 0.000 0.225 261 D C 1.042 177.419 176.300 0.127 0.000 1.121 261 D CA -0.292 53.739 54.000 0.053 0.000 0.853 261 D CB 1.435 42.263 40.800 0.047 0.000 1.043 261 D HN 0.004 nan 8.370 nan 0.000 0.500 262 V N 4.725 124.689 119.914 0.082 0.000 2.867 262 V HA -0.152 3.967 4.120 -0.000 0.000 0.260 262 V C 2.061 178.266 176.094 0.185 0.000 1.099 262 V CA 1.550 63.928 62.300 0.131 0.000 1.122 262 V CB -0.306 31.522 31.823 0.008 0.000 0.708 262 V HN 0.606 nan 8.190 nan 0.000 0.490 263 E N 0.843 121.111 120.200 0.113 0.000 2.086 263 E HA -0.292 4.058 4.350 -0.000 0.000 0.205 263 E C 2.308 178.951 176.600 0.072 0.000 1.027 263 E CA 2.361 58.805 56.400 0.074 0.000 0.830 263 E CB -0.297 29.431 29.700 0.045 0.000 0.751 263 E HN 0.828 nan 8.360 nan 0.000 0.456 264 S N -0.947 114.788 115.700 0.060 0.000 2.461 264 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 264 S C 1.906 176.464 174.600 -0.070 0.000 1.005 264 S CA 0.321 58.506 58.200 -0.026 0.000 0.942 264 S CB -0.518 62.630 63.200 -0.087 0.000 0.776 264 S HN 0.180 nan 8.310 nan 0.000 0.514 265 F N 1.717 121.664 119.950 -0.005 0.000 2.186 265 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 265 F C 2.486 178.280 175.800 -0.011 0.000 1.090 265 F CA 0.841 58.836 58.000 -0.009 0.000 1.307 265 F CB -0.407 38.584 39.000 -0.017 0.000 1.019 265 F HN 0.085 nan 8.300 nan 0.000 0.489 266 V N -0.273 119.737 119.914 0.161 0.000 2.255 266 V HA -0.253 3.867 4.120 -0.000 0.000 0.243 266 V C 2.600 178.720 176.094 0.044 0.000 1.038 266 V CA 1.660 64.009 62.300 0.082 0.000 1.008 266 V CB -1.387 30.470 31.823 0.057 0.000 0.645 266 V HN 0.313 nan 8.190 nan 0.000 0.449 267 A N 0.289 123.125 122.820 0.027 0.000 1.927 267 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 267 A C 2.403 179.985 177.584 -0.004 0.000 1.185 267 A CA 2.670 54.710 52.037 0.005 0.000 0.639 267 A CB -0.965 18.031 19.000 -0.007 0.000 0.820 267 A HN 0.646 nan 8.150 nan 0.000 0.451 268 A N -0.561 122.252 122.820 -0.012 0.000 1.940 268 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 268 A C 2.473 180.063 177.584 0.009 0.000 1.176 268 A CA 2.216 54.243 52.037 -0.018 0.000 0.631 268 A CB -0.891 18.077 19.000 -0.053 0.000 0.814 268 A HN 1.151 nan 8.150 nan 0.000 0.446 269 A N -0.645 122.193 122.820 0.029 0.000 1.930 269 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 269 A C 1.926 179.524 177.584 0.023 0.000 1.176 269 A CA 1.411 53.468 52.037 0.034 0.000 0.632 269 A CB -0.277 18.749 19.000 0.044 0.000 0.819 269 A HN 0.433 nan 8.150 nan 0.000 0.445 270 E N -0.163 120.048 120.200 0.018 0.000 2.047 270 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 270 E C 1.888 178.495 176.600 0.011 0.000 0.987 270 E CA 1.147 57.554 56.400 0.013 0.000 0.799 270 E CB -0.642 29.064 29.700 0.009 0.000 0.752 270 E HN 0.578 nan 8.360 nan 0.000 0.449 271 I N 1.172 121.745 120.570 0.005 0.000 2.286 271 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 271 I C 2.221 178.343 176.117 0.008 0.000 1.115 271 I CA 0.969 62.269 61.300 0.000 0.000 1.392 271 I CB -0.267 37.726 38.000 -0.012 0.000 1.065 271 I HN 0.000 nan 8.210 nan 0.000 0.418 272 L N 0.014 121.244 121.223 0.012 0.000 1.989 272 L HA -0.282 4.058 4.340 -0.000 0.000 0.211 272 L C 2.587 179.473 176.870 0.026 0.000 1.071 272 L CA 1.789 56.641 54.840 0.019 0.000 0.749 272 L CB -0.729 41.343 42.059 0.022 0.000 0.890 272 L HN 0.160 nan 8.230 nan 0.000 0.431 273 K N 0.273 120.690 120.400 0.027 0.000 2.020 273 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 273 K C 2.021 178.642 176.600 0.035 0.000 1.050 273 K CA 1.607 57.915 56.287 0.035 0.000 0.929 273 K CB -0.251 32.267 32.500 0.030 0.000 0.714 273 K HN 0.165 nan 8.250 nan 0.000 0.443 274 E N -0.154 120.060 120.200 0.024 0.000 2.401 274 E HA -0.159 4.191 4.350 -0.000 0.000 0.199 274 E C 0.548 177.160 176.600 0.021 0.000 1.023 274 E CA 0.580 56.991 56.400 0.019 0.000 0.859 274 E CB 0.244 29.950 29.700 0.011 0.000 0.780 274 E HN 0.119 nan 8.360 nan 0.000 0.523 275 R N -0.791 119.724 120.500 0.025 0.000 2.507 275 R HA 0.125 4.465 4.340 -0.000 0.000 0.298 275 R C 0.602 176.926 176.300 0.039 0.000 0.999 275 R CA 0.535 56.651 56.100 0.026 0.000 1.082 275 R CB 0.813 31.126 30.300 0.022 0.000 1.246 275 R HN 0.190 nan 8.270 nan 0.000 0.553 276 G N 0.969 109.799 108.800 0.049 0.000 2.203 276 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 276 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 276 G C -0.027 174.935 174.900 0.103 0.000 1.058 276 G CA 0.097 45.240 45.100 0.072 0.000 0.781 276 G HN 0.422 nan 8.290 nan 0.000 0.496 277 A N 0.144 123.014 122.820 0.083 0.000 2.260 277 A HA 0.711 5.030 4.320 -0.000 0.000 0.312 277 A C 0.738 178.382 177.584 0.100 0.000 1.321 277 A CA 0.188 52.267 52.037 0.069 0.000 0.928 277 A CB 0.178 19.195 19.000 0.029 0.000 1.158 277 A HN 1.505 nan 8.150 nan 0.000 0.542 278 Y N 1.887 122.216 120.300 0.049 0.000 2.365 278 Y HA 0.331 4.881 4.550 -0.000 0.000 0.293 278 Y C 0.299 176.238 175.900 0.065 0.000 1.119 278 Y CA 0.382 58.510 58.100 0.048 0.000 1.203 278 Y CB 0.264 38.749 38.460 0.041 0.000 1.026 278 Y HN 0.304 nan 8.280 nan 0.000 0.549 279 K N 1.648 121.872 120.400 -0.294 0.000 2.427 279 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 279 K C -1.471 175.121 176.600 -0.013 0.000 0.931 279 K CA -0.687 55.530 56.287 -0.117 0.000 0.793 279 K CB 2.855 35.304 32.500 -0.085 0.000 1.211 279 K HN 0.049 nan 8.250 nan 0.000 0.426 280 I N 3.335 123.919 120.570 0.023 0.000 2.382 280 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 280 I C -0.849 175.296 176.117 0.047 0.000 1.002 280 I CA -0.811 60.529 61.300 0.067 0.000 1.135 280 I CB 0.569 38.582 38.000 0.021 0.000 1.288 280 I HN 0.431 nan 8.210 nan 0.000 0.448 281 Y N 4.789 125.093 120.300 0.007 0.000 2.335 281 Y HA 0.466 5.016 4.550 -0.000 0.000 0.338 281 Y C 0.254 176.181 175.900 0.044 0.000 0.977 281 Y CA -0.959 57.162 58.100 0.035 0.000 1.114 281 Y CB 2.046 40.543 38.460 0.061 0.000 1.182 281 Y HN 0.213 nan 8.280 nan 0.000 0.463 282 V N 5.771 125.768 119.914 0.139 0.000 2.370 282 V HA 0.374 4.494 4.120 -0.000 0.000 0.279 282 V C -0.155 175.977 176.094 0.063 0.000 1.029 282 V CA -0.700 61.667 62.300 0.111 0.000 0.870 282 V CB 0.813 32.667 31.823 0.051 0.000 0.984 282 V HN 0.656 nan 8.190 nan 0.000 0.451 283 M N 4.391 124.036 119.600 0.075 0.000 2.404 283 M HA 0.861 5.341 4.480 -0.000 0.000 0.338 283 M C -0.135 176.160 176.300 -0.009 0.000 1.150 283 M CA -0.282 55.036 55.300 0.030 0.000 1.016 283 M CB 1.553 34.184 32.600 0.051 0.000 1.672 283 M HN 0.719 nan 8.290 nan 0.000 0.448 284 A N 1.800 124.597 122.820 -0.039 0.000 2.610 284 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 284 A C 0.288 177.832 177.584 -0.066 0.000 1.086 284 A CA -0.493 51.523 52.037 -0.036 0.000 0.677 284 A CB 0.908 19.874 19.000 -0.057 0.000 1.278 284 A HN 0.743 nan 8.150 nan 0.000 0.414 285 T N 0.476 114.973 114.554 -0.094 0.000 2.866 285 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 285 T C 0.306 174.791 174.700 -0.358 0.000 1.033 285 T CA 1.186 63.124 62.100 -0.271 0.000 1.145 285 T CB -0.272 68.329 68.868 -0.445 0.000 0.866 285 T HN 0.618 nan 8.240 nan 0.000 0.434 286 H N 1.060 120.115 119.070 -0.025 0.000 2.641 286 H HA 0.483 5.039 4.556 -0.000 0.000 0.295 286 H C 0.195 175.427 175.328 -0.160 0.000 1.070 286 H CA -0.494 55.487 56.048 -0.111 0.000 1.257 286 H CB 0.652 30.293 29.762 -0.203 0.000 1.393 286 H HN 0.286 nan 8.280 nan 0.000 0.464 287 G N 3.925 112.732 108.800 0.012 0.000 3.444 287 G HA2 0.277 4.237 3.960 -0.000 0.000 0.315 287 G HA3 0.277 4.237 3.960 -0.000 0.000 0.315 287 G C 1.234 176.139 174.900 0.010 0.000 1.079 287 G CA -0.434 44.661 45.100 -0.008 0.000 1.500 287 G HN 0.734 nan 8.290 nan 0.000 0.518 288 I N 0.376 120.877 120.570 -0.115 0.000 2.585 288 I HA 0.275 4.444 4.170 -0.000 0.000 0.254 288 I C 0.999 177.072 176.117 -0.073 0.000 1.129 288 I CA 0.049 61.279 61.300 -0.116 0.000 1.455 288 I CB -0.090 37.777 38.000 -0.222 0.000 1.111 288 I HN 0.214 nan 8.210 nan 0.000 0.433 289 L N 2.876 124.038 121.223 -0.102 0.000 3.713 289 L HA -0.196 4.144 4.340 -0.000 0.000 0.499 289 L C 0.500 177.332 176.870 -0.063 0.000 1.281 289 L CA 0.339 55.121 54.840 -0.097 0.000 0.796 289 L CB -2.086 39.908 42.059 -0.109 0.000 1.535 289 L HN 0.716 nan 8.230 nan 0.000 0.851 290 S N -0.271 115.395 115.700 -0.057 0.000 2.585 290 S HA 0.756 5.226 4.470 -0.000 0.000 0.273 290 S C 1.092 175.673 174.600 -0.031 0.000 1.339 290 S CA 0.243 58.418 58.200 -0.040 0.000 1.028 290 S CB 2.141 65.317 63.200 -0.040 0.000 0.906 290 S HN 1.935 nan 8.310 nan 0.000 0.528 291 A N 1.652 124.457 122.820 -0.024 0.000 5.553 291 A HA -0.188 4.132 4.320 -0.000 0.000 0.268 291 A C 0.908 178.480 177.584 -0.020 0.000 2.171 291 A CA 0.708 52.734 52.037 -0.018 0.000 0.714 291 A CB -2.009 16.982 19.000 -0.014 0.000 1.097 291 A HN 1.532 nan 8.150 nan 0.000 0.349 292 E N 1.387 121.577 120.200 -0.016 0.000 2.296 292 E HA 0.438 4.788 4.350 -0.000 0.000 0.196 292 E C 1.289 177.875 176.600 -0.023 0.000 1.143 292 E CA 1.034 57.424 56.400 -0.018 0.000 1.145 292 E CB -0.543 29.150 29.700 -0.012 0.000 1.215 292 E HN 1.418 nan 8.360 nan 0.000 0.447 293 A N 2.221 125.022 122.820 -0.031 0.000 1.902 293 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 293 A C -0.200 177.352 177.584 -0.054 0.000 1.181 293 A CA 0.991 53.002 52.037 -0.043 0.000 0.623 293 A CB -1.134 17.830 19.000 -0.061 0.000 0.818 293 A HN 0.328 nan 8.150 nan 0.000 0.443 294 P HA -0.117 nan 4.420 nan 0.000 0.219 294 P C 1.685 178.957 177.300 -0.047 0.000 1.150 294 P CA 1.136 64.199 63.100 -0.062 0.000 0.814 294 P CB -0.092 31.574 31.700 -0.056 0.000 0.787 295 R N 0.039 120.518 120.500 -0.034 0.000 2.062 295 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 295 R C 2.211 178.497 176.300 -0.024 0.000 1.136 295 R CA 1.313 57.398 56.100 -0.026 0.000 0.948 295 R CB -0.999 29.290 30.300 -0.019 0.000 0.845 295 R HN 0.132 nan 8.270 nan 0.000 0.430 296 L N 0.571 121.781 121.223 -0.021 0.000 2.129 296 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 296 L C 2.378 179.237 176.870 -0.018 0.000 1.087 296 L CA 1.246 56.078 54.840 -0.014 0.000 0.757 296 L CB -0.369 41.686 42.059 -0.006 0.000 0.896 296 L HN 0.287 nan 8.230 nan 0.000 0.434 297 I N -0.965 119.585 120.570 -0.033 0.000 2.252 297 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 297 I C 2.628 178.720 176.117 -0.040 0.000 1.102 297 I CA 0.848 62.122 61.300 -0.044 0.000 1.385 297 I CB -0.323 37.633 38.000 -0.074 0.000 1.064 297 I HN 0.234 nan 8.210 nan 0.000 0.414 298 E N 1.043 121.220 120.200 -0.039 0.000 2.033 298 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 298 E C 2.041 178.627 176.600 -0.023 0.000 1.011 298 E CA 1.402 57.782 56.400 -0.032 0.000 0.815 298 E CB -0.408 29.275 29.700 -0.028 0.000 0.755 298 E HN 0.456 nan 8.360 nan 0.000 0.451 299 E N 1.102 121.291 120.200 -0.018 0.000 2.267 299 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 299 E C 1.336 177.932 176.600 -0.008 0.000 0.998 299 E CA 0.461 56.854 56.400 -0.011 0.000 0.830 299 E CB -0.465 29.230 29.700 -0.008 0.000 0.751 299 E HN 0.205 nan 8.360 nan 0.000 0.491 300 S N 0.462 116.157 115.700 -0.009 0.000 2.655 300 S HA 0.223 4.693 4.470 -0.000 0.000 0.265 300 S C 1.130 175.725 174.600 -0.009 0.000 1.240 300 S CA -0.110 58.088 58.200 -0.003 0.000 0.986 300 S CB 1.526 64.728 63.200 0.003 0.000 0.985 300 S HN 0.097 nan 8.310 nan 0.000 0.562 301 S N -0.269 115.429 115.700 -0.003 0.000 2.593 301 S HA 0.080 4.550 4.470 -0.000 0.000 0.217 301 S C 0.570 175.159 174.600 -0.017 0.000 0.966 301 S CA -0.058 58.139 58.200 -0.005 0.000 0.914 301 S CB -0.637 62.567 63.200 0.006 0.000 0.776 301 S HN 0.931 nan 8.310 nan 0.000 0.523 302 V N 2.662 122.564 119.914 -0.020 0.000 2.540 302 V HA 0.080 4.200 4.120 -0.000 0.000 0.297 302 V C 0.550 176.590 176.094 -0.090 0.000 1.024 302 V CA 0.459 62.735 62.300 -0.040 0.000 1.105 302 V CB 0.382 32.193 31.823 -0.020 0.000 0.938 302 V HN 0.321 nan 8.190 nan 0.000 0.482 303 D N 4.329 124.637 120.400 -0.153 0.000 2.162 303 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 303 D C 0.621 176.762 176.300 -0.265 0.000 0.964 303 D CA 1.057 54.932 54.000 -0.207 0.000 0.847 303 D CB 0.526 41.163 40.800 -0.273 0.000 0.988 303 D HN 0.828 nan 8.370 nan 0.000 0.480 304 E N -0.205 119.780 120.200 -0.358 0.000 2.343 304 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 304 E C -1.770 174.723 176.600 -0.178 0.000 0.910 304 E CA -0.517 55.709 56.400 -0.290 0.000 0.757 304 E CB 2.529 31.970 29.700 -0.431 0.000 1.218 304 E HN -0.320 nan 8.360 nan 0.000 0.435 305 V N 3.731 123.566 119.914 -0.131 0.000 2.444 305 V HA 0.419 4.539 4.120 -0.000 0.000 0.294 305 V C -0.649 175.359 176.094 -0.142 0.000 1.022 305 V CA -0.771 61.450 62.300 -0.131 0.000 0.850 305 V CB 1.603 33.314 31.823 -0.186 0.000 0.992 305 V HN 0.485 nan 8.190 nan 0.000 0.426 306 V N 5.995 125.835 119.914 -0.123 0.000 2.378 306 V HA 0.700 4.820 4.120 -0.000 0.000 0.288 306 V C -0.066 175.912 176.094 -0.194 0.000 1.016 306 V CA -0.518 61.659 62.300 -0.205 0.000 0.840 306 V CB 1.554 33.219 31.823 -0.264 0.000 0.994 306 V HN 0.750 nan 8.190 nan 0.000 0.431 307 V N 1.493 121.279 119.914 -0.214 0.000 3.155 307 V HA 0.908 5.028 4.120 -0.000 0.000 0.313 307 V C 0.100 176.142 176.094 -0.086 0.000 1.162 307 V CA -0.537 61.675 62.300 -0.148 0.000 1.048 307 V CB 2.036 33.763 31.823 -0.159 0.000 1.092 307 V HN 0.846 nan 8.190 nan 0.000 0.447 308 T N -0.492 114.032 114.554 -0.049 0.000 2.934 308 T HA 0.353 4.703 4.350 -0.000 0.000 0.283 308 T C 0.554 175.262 174.700 0.013 0.000 1.005 308 T CA -0.039 62.024 62.100 -0.061 0.000 1.041 308 T CB 1.067 69.847 68.868 -0.148 0.000 1.042 308 T HN 1.091 nan 8.240 nan 0.000 0.505 309 N N 0.423 119.084 118.700 -0.065 0.000 2.466 309 N HA -0.014 4.726 4.740 -0.000 0.000 0.211 309 N C 1.204 176.620 175.510 -0.155 0.000 1.256 309 N CA 0.222 53.179 53.050 -0.155 0.000 0.840 309 N CB -0.577 37.830 38.487 -0.132 0.000 1.079 309 N HN 0.697 nan 8.380 nan 0.000 0.466 310 T N -0.823 113.670 114.554 -0.102 0.000 2.720 310 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 310 T C 0.648 175.358 174.700 0.016 0.000 1.037 310 T CA 1.388 63.481 62.100 -0.012 0.000 1.144 310 T CB -0.238 68.658 68.868 0.047 0.000 0.864 310 T HN 0.288 nan 8.240 nan 0.000 0.444 311 V N 0.206 120.082 119.914 -0.064 0.000 2.769 311 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 311 V C -3.032 172.863 176.094 -0.333 0.000 1.061 311 V CA -2.730 59.511 62.300 -0.099 0.000 0.931 311 V CB 1.827 33.627 31.823 -0.039 0.000 1.010 311 V HN -0.015 nan 8.190 nan 0.000 0.433 312 P HA 0.353 nan 4.420 nan 0.000 0.268 312 P C -0.458 176.713 177.300 -0.214 0.000 1.204 312 P CA 0.193 63.133 63.100 -0.268 0.000 0.768 312 P CB 0.251 31.884 31.700 -0.112 0.000 0.842 313 H N 1.207 120.252 119.070 -0.042 0.000 2.927 313 H HA 0.058 4.614 4.556 -0.000 0.000 0.255 313 H C 1.345 176.648 175.328 -0.042 0.000 0.974 313 H CA 0.262 56.279 56.048 -0.051 0.000 1.199 313 H CB -0.056 29.670 29.762 -0.060 0.000 1.447 313 H HN 0.374 nan 8.280 nan 0.000 0.467 314 E N 1.240 121.493 120.200 0.089 0.000 2.136 314 E HA -0.130 4.220 4.350 -0.000 0.000 0.202 314 E C 2.285 178.906 176.600 0.035 0.000 1.019 314 E CA 0.873 57.307 56.400 0.058 0.000 0.819 314 E CB -0.580 29.132 29.700 0.020 0.000 0.739 314 E HN 0.206 nan 8.360 nan 0.000 0.458 315 V N 1.251 121.180 119.914 0.025 0.000 2.427 315 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 315 V C 2.171 178.266 176.094 0.000 0.000 1.051 315 V CA 2.008 64.313 62.300 0.009 0.000 1.048 315 V CB -0.494 31.332 31.823 0.005 0.000 0.666 315 V HN 0.350 nan 8.190 nan 0.000 0.456 316 Q N 0.496 120.299 119.800 0.004 0.000 2.424 316 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 316 Q C 1.987 177.958 176.000 -0.048 0.000 0.933 316 Q CA 0.728 56.517 55.803 -0.022 0.000 0.929 316 Q CB -0.123 28.601 28.738 -0.024 0.000 1.037 316 Q HN 0.713 nan 8.270 nan 0.000 0.511 317 K N 0.137 120.515 120.400 -0.037 0.000 2.367 317 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 317 K C 1.306 177.884 176.600 -0.037 0.000 1.027 317 K CA 0.024 56.273 56.287 -0.063 0.000 1.075 317 K CB 0.335 32.786 32.500 -0.081 0.000 0.845 317 K HN 0.001 nan 8.250 nan 0.000 0.529 318 L N 1.894 123.105 121.223 -0.020 0.000 2.068 318 L HA 0.027 4.367 4.340 -0.000 0.000 0.204 318 L C 2.323 179.180 176.870 -0.021 0.000 1.076 318 L CA 1.636 56.467 54.840 -0.016 0.000 0.753 318 L CB -0.797 41.257 42.059 -0.008 0.000 0.910 318 L HN 0.216 nan 8.230 nan 0.000 0.439 319 Q N -1.758 118.027 119.800 -0.025 0.000 2.077 319 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 319 Q C 0.720 176.699 176.000 -0.034 0.000 0.989 319 Q CA 1.634 57.421 55.803 -0.027 0.000 0.853 319 Q CB -0.066 28.654 28.738 -0.030 0.000 0.907 319 Q HN 0.465 nan 8.270 nan 0.000 0.418 320 C N 0.912 120.185 119.300 -0.046 0.000 2.386 320 C HA 0.417 4.877 4.460 -0.000 0.000 0.318 320 C C -1.958 172.996 174.990 -0.061 0.000 1.128 320 C CA -2.001 56.984 59.018 -0.055 0.000 1.438 320 C CB 1.076 28.774 27.740 -0.070 0.000 1.987 320 C HN 0.369 nan 8.230 nan 0.000 0.426 321 P HA -0.013 nan 4.420 nan 0.000 0.241 321 P C 1.139 178.408 177.300 -0.052 0.000 1.191 321 P CA 0.754 63.828 63.100 -0.043 0.000 0.771 321 P CB 0.158 31.841 31.700 -0.028 0.000 0.929 322 K N 0.310 120.671 120.400 -0.064 0.000 2.211 322 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 322 K C 0.871 177.412 176.600 -0.098 0.000 1.047 322 K CA 0.685 56.925 56.287 -0.080 0.000 0.935 322 K CB -0.526 31.923 32.500 -0.084 0.000 0.728 322 K HN 0.176 nan 8.250 nan 0.000 0.452 323 I N 2.256 122.759 120.570 -0.113 0.000 2.294 323 I HA 0.051 4.221 4.170 -0.000 0.000 0.295 323 I C -0.183 175.851 176.117 -0.139 0.000 1.098 323 I CA -0.705 60.500 61.300 -0.157 0.000 1.277 323 I CB 0.867 38.740 38.000 -0.212 0.000 1.434 323 I HN -0.058 nan 8.210 nan 0.000 0.498 324 K N 4.885 125.209 120.400 -0.126 0.000 2.118 324 K HA 0.428 4.748 4.320 -0.000 0.000 0.267 324 K C -0.385 176.105 176.600 -0.183 0.000 0.991 324 K CA -0.280 55.943 56.287 -0.107 0.000 0.916 324 K CB 1.488 33.967 32.500 -0.034 0.000 1.041 324 K HN 0.448 nan 8.250 nan 0.000 0.455 325 T N 2.946 117.420 114.554 -0.133 0.000 2.848 325 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 325 T C -1.254 173.389 174.700 -0.095 0.000 0.995 325 T CA -0.712 61.328 62.100 -0.101 0.000 0.970 325 T CB 0.604 69.498 68.868 0.043 0.000 0.976 325 T HN 0.435 nan 8.240 nan 0.000 0.441 326 V N 2.681 122.524 119.914 -0.119 0.000 2.427 326 V HA 0.610 4.729 4.120 -0.000 0.000 0.286 326 V C 0.037 176.086 176.094 -0.074 0.000 1.034 326 V CA -0.992 61.258 62.300 -0.082 0.000 0.893 326 V CB 1.321 33.094 31.823 -0.083 0.000 0.982 326 V HN 0.877 nan 8.190 nan 0.000 0.452 327 D N 2.803 123.175 120.400 -0.047 0.000 2.351 327 D HA 0.335 4.975 4.640 -0.000 0.000 0.251 327 D C 0.073 176.204 176.300 -0.281 0.000 1.137 327 D CA -0.002 53.937 54.000 -0.103 0.000 0.879 327 D CB 1.610 42.387 40.800 -0.037 0.000 1.181 327 D HN 0.598 nan 8.370 nan 0.000 0.448 328 I N 2.006 122.369 120.570 -0.344 0.000 4.439 328 I HA -0.014 4.156 4.170 -0.000 0.000 0.331 328 I C 1.773 177.653 176.117 -0.394 0.000 1.345 328 I CA 0.260 61.215 61.300 -0.574 0.000 1.193 328 I CB 0.056 37.797 38.000 -0.432 0.000 1.221 328 I HN 0.472 nan 8.210 nan 0.000 0.429 329 S N 0.216 115.775 115.700 -0.234 0.000 2.440 329 S HA -0.217 4.253 4.470 -0.000 0.000 0.240 329 S C 1.953 176.471 174.600 -0.136 0.000 1.014 329 S CA 1.368 59.473 58.200 -0.158 0.000 0.980 329 S CB -0.760 62.372 63.200 -0.113 0.000 0.775 329 S HN 0.541 nan 8.310 nan 0.000 0.499 330 L N 0.601 121.752 121.223 -0.120 0.000 2.044 330 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 330 L C 2.478 179.338 176.870 -0.015 0.000 1.075 330 L CA 1.308 56.138 54.840 -0.017 0.000 0.747 330 L CB -0.308 41.839 42.059 0.147 0.000 0.903 330 L HN 0.334 nan 8.230 nan 0.000 0.435 331 I N -0.350 120.188 120.570 -0.053 0.000 2.264 331 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 331 I C 2.262 178.331 176.117 -0.079 0.000 1.111 331 I CA 1.359 62.643 61.300 -0.027 0.000 1.382 331 I CB 0.127 38.084 38.000 -0.071 0.000 1.060 331 I HN 0.287 nan 8.210 nan 0.000 0.418 332 L N -0.460 120.690 121.223 -0.122 0.000 2.044 332 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 332 L C 2.738 179.519 176.870 -0.149 0.000 1.075 332 L CA 1.396 56.164 54.840 -0.121 0.000 0.747 332 L CB -0.800 41.186 42.059 -0.121 0.000 0.903 332 L HN 0.317 nan 8.230 nan 0.000 0.435 333 S N -0.002 115.605 115.700 -0.155 0.000 2.380 333 S HA -0.288 4.182 4.470 -0.000 0.000 0.229 333 S C 1.942 176.420 174.600 -0.203 0.000 1.050 333 S CA 1.936 60.018 58.200 -0.196 0.000 1.100 333 S CB -0.231 62.881 63.200 -0.147 0.000 0.984 333 S HN 0.361 nan 8.310 nan 0.000 0.434 334 E N 1.357 121.483 120.200 -0.124 0.000 2.023 334 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 334 E C 2.611 179.160 176.600 -0.085 0.000 1.003 334 E CA 1.377 57.722 56.400 -0.093 0.000 0.809 334 E CB -1.201 28.475 29.700 -0.040 0.000 0.755 334 E HN 0.645 nan 8.360 nan 0.000 0.449 335 A N 1.264 124.046 122.820 -0.064 0.000 1.903 335 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 335 A C 2.425 179.998 177.584 -0.019 0.000 1.191 335 A CA 1.737 53.766 52.037 -0.014 0.000 0.638 335 A CB -0.869 18.123 19.000 -0.013 0.000 0.823 335 A HN 0.241 nan 8.150 nan 0.000 0.451 336 I N -1.314 119.161 120.570 -0.158 0.000 2.226 336 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 336 I C 2.740 178.666 176.117 -0.318 0.000 1.100 336 I CA 1.732 62.800 61.300 -0.385 0.000 1.374 336 I CB -0.295 37.290 38.000 -0.691 0.000 1.057 336 I HN 0.392 nan 8.210 nan 0.000 0.413 337 R N 0.656 120.995 120.500 -0.268 0.000 2.081 337 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 337 R C 2.516 178.882 176.300 0.109 0.000 1.131 337 R CA 1.249 57.276 56.100 -0.122 0.000 0.960 337 R CB 0.008 30.231 30.300 -0.128 0.000 0.856 337 R HN 0.190 nan 8.270 nan 0.000 0.436 338 R N 0.965 121.508 120.500 0.071 0.000 2.061 338 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 338 R C 2.439 178.843 176.300 0.173 0.000 1.140 338 R CA 1.858 58.021 56.100 0.105 0.000 0.940 338 R CB -1.108 29.240 30.300 0.080 0.000 0.839 338 R HN 0.499 nan 8.270 nan 0.000 0.429 339 I N -1.143 119.563 120.570 0.228 0.000 2.454 339 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 339 I C 2.427 178.725 176.117 0.301 0.000 1.156 339 I CA 1.697 63.150 61.300 0.255 0.000 1.433 339 I CB -0.461 37.739 38.000 0.334 0.000 1.082 339 I HN 0.086 nan 8.210 nan 0.000 0.432 340 H N 2.377 121.657 119.070 0.350 0.000 2.256 340 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 340 H C 1.898 177.352 175.328 0.210 0.000 1.071 340 H CA 2.407 58.680 56.048 0.375 0.000 1.280 340 H CB -0.203 29.875 29.762 0.527 0.000 1.370 340 H HN 0.283 nan 8.280 nan 0.000 0.490 341 N N 0.095 118.911 118.700 0.192 0.000 2.573 341 N HA -0.036 4.704 4.740 -0.000 0.000 0.187 341 N C 0.905 176.424 175.510 0.015 0.000 1.107 341 N CA 1.149 54.234 53.050 0.058 0.000 0.918 341 N CB 0.070 38.645 38.487 0.146 0.000 0.966 341 N HN 0.696 nan 8.380 nan 0.000 0.448 342 G N 0.952 109.777 108.800 0.041 0.000 2.137 342 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 342 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 342 G C 0.009 174.933 174.900 0.040 0.000 1.002 342 G CA -0.070 45.046 45.100 0.027 0.000 0.702 342 G HN 0.293 nan 8.290 nan 0.000 0.515 343 E N 0.145 120.381 120.200 0.060 0.000 2.405 343 E HA 0.452 4.802 4.350 -0.000 0.000 0.253 343 E C 0.477 177.116 176.600 0.064 0.000 1.257 343 E CA 0.058 56.487 56.400 0.049 0.000 0.960 343 E CB 0.757 30.476 29.700 0.030 0.000 1.077 343 E HN 0.301 nan 8.360 nan 0.000 0.512 344 S N -0.086 115.655 115.700 0.069 0.000 2.525 344 S HA 0.254 4.724 4.470 -0.000 0.000 0.278 344 S C 0.359 175.049 174.600 0.150 0.000 1.234 344 S CA -0.545 57.721 58.200 0.109 0.000 1.058 344 S CB 0.269 63.546 63.200 0.129 0.000 0.983 344 S HN 0.414 nan 8.310 nan 0.000 0.495 345 M N 4.557 124.273 119.600 0.194 0.000 2.738 345 M HA 0.224 4.704 4.480 -0.000 0.000 0.295 345 M C 1.487 178.019 176.300 0.387 0.000 1.266 345 M CA -0.305 55.162 55.300 0.278 0.000 0.985 345 M CB -0.126 32.671 32.600 0.329 0.000 1.365 345 M HN 0.845 nan 8.290 nan 0.000 0.492 346 A N -0.343 122.679 122.820 0.337 0.000 1.969 346 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 346 A C 1.550 179.305 177.584 0.285 0.000 1.169 346 A CA 1.469 53.673 52.037 0.279 0.000 0.635 346 A CB -0.512 18.596 19.000 0.180 0.000 0.810 346 A HN 0.509 nan 8.150 nan 0.000 0.445 347 Y N -0.090 120.279 120.300 0.115 0.000 2.224 347 Y HA -0.120 4.430 4.550 -0.000 0.000 0.289 347 Y C 2.043 177.980 175.900 0.062 0.000 1.146 347 Y CA 0.918 59.062 58.100 0.074 0.000 1.182 347 Y CB -0.201 38.290 38.460 0.052 0.000 0.983 347 Y HN 0.150 nan 8.280 nan 0.000 0.524 348 L N -2.239 119.127 121.223 0.238 0.000 2.418 348 L HA -0.058 4.281 4.340 -0.000 0.000 0.218 348 L C 1.329 178.117 176.870 -0.138 0.000 1.125 348 L CA 1.332 56.188 54.840 0.026 0.000 0.835 348 L CB -1.254 40.770 42.059 -0.058 0.000 0.953 348 L HN 0.205 nan 8.230 nan 0.000 0.454 349 F N 0.064 120.060 119.950 0.076 0.000 2.515 349 F HA 0.177 4.704 4.527 -0.000 0.000 0.267 349 F C 1.872 177.686 175.800 0.023 0.000 0.923 349 F CA -0.186 57.843 58.000 0.047 0.000 1.107 349 F CB -0.226 38.800 39.000 0.045 0.000 1.175 349 F HN -0.114 nan 8.300 nan 0.000 0.742 350 R N 0.000 120.637 120.500 0.228 0.000 2.786 350 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 350 R CA 0.000 56.155 56.100 0.091 0.000 0.921 350 R CB 0.000 30.332 30.300 0.053 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535