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 3f5j_1_B DATA FIRST_RESID 5 DATA SEQUENCE NWLGGLSRAA FPKRFVFGTV TSAYQVEGMA ASGGRGPSIW DAFAHTPGNV DATA SEQUENCE AGNQNGDVAT DQYHRYKEDV NLMKSLNFDA YRFSISWSRI FPDGEGRVNQ DATA SEQUENCE EGVAYYNNLI NYLLQKGITP YVNLYHYDLP LALEKKYGGW LNAKMADLFT DATA SEQUENCE EYADFCFKTF GNRVKHWFTF NQPRIVALLG YDQGTNPPKR CTKCAAGGNS DATA SEQUENCE ATEPYIVAHN FLLSHAAAVA RYRTKYQAAQ QGKVGIVLDF NWYEALSNST DATA SEQUENCE EDQAAAQRAR DFHIGWYLDP LINGHYPQIM QDLVKDRLPK FTPEQARLVK DATA SEQUENCE GSADYIGINQ YTASYMKGQQ LMQQTPTSYS ADWQVTYVFA KNGKPIGPQA DATA SEQUENCE NSNWLYIVPW GMYGCVNYIK QKYGNPTVVI TENGMDQPAN LSRDQYLRDT DATA SEQUENCE TRVHFYRSYL TQLKKAIDEG ANVAGYFAWS LLDNFEWLSG YTSKFGIVYV DATA SEQUENCE DFNTLERHPK ASAYWFRDML KH 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.677 175.510 0.278 0.000 1.280 5 N CA 0.000 53.147 53.050 0.161 0.000 0.885 5 N CB 0.000 38.565 38.487 0.129 0.000 1.341 6 W N 4.266 125.615 121.300 0.082 0.000 2.595 6 W HA 0.172 4.913 4.660 0.136 0.000 0.257 6 W C 0.485 177.209 176.519 0.341 0.000 1.267 6 W CA 0.402 57.853 57.345 0.178 0.000 1.300 6 W CB -0.975 28.601 29.460 0.193 0.000 1.120 6 W HN 0.476 nan 8.180 nan 0.000 0.618 7 L N 1.695 123.040 121.223 0.204 0.000 2.395 7 L HA 0.185 4.606 4.340 0.136 0.000 0.218 7 L C 1.943 178.897 176.870 0.139 0.000 1.130 7 L CA 1.000 55.827 54.840 -0.022 0.000 0.826 7 L CB -1.296 40.629 42.059 -0.223 0.000 0.941 7 L HN 0.209 nan 8.230 nan 0.000 0.451 8 G N 0.381 109.272 108.800 0.153 0.000 2.249 8 G HA2 -0.225 3.817 3.960 0.136 0.000 0.273 8 G HA3 -0.225 3.817 3.960 0.136 0.000 0.273 8 G C 0.971 175.913 174.900 0.071 0.000 1.036 8 G CA 0.457 45.629 45.100 0.119 0.000 0.824 8 G HN 0.689 nan 8.290 nan 0.000 0.504 9 G N -2.106 106.719 108.800 0.041 0.000 2.179 9 G HA2 -0.220 3.822 3.960 0.136 0.000 0.260 9 G HA3 -0.220 3.822 3.960 0.136 0.000 0.260 9 G C 0.436 175.329 174.900 -0.012 0.000 0.977 9 G CA 0.578 45.682 45.100 0.007 0.000 0.641 9 G HN 1.338 nan 8.290 nan 0.000 0.533 10 L N 1.161 122.382 121.223 -0.005 0.000 2.375 10 L HA 0.717 5.138 4.340 0.136 0.000 0.271 10 L C 0.845 177.658 176.870 -0.095 0.000 1.107 10 L CA 0.208 55.050 54.840 0.003 0.000 0.806 10 L CB 1.681 43.801 42.059 0.102 0.000 1.146 10 L HN 0.601 nan 8.230 nan 0.000 0.447 11 S N 0.961 116.643 115.700 -0.030 0.000 2.655 11 S HA 0.354 4.906 4.470 0.136 0.000 0.266 11 S C 0.249 174.867 174.600 0.030 0.000 1.149 11 S CA -1.052 57.084 58.200 -0.106 0.000 0.818 11 S CB 1.415 64.560 63.200 -0.091 0.000 1.130 11 S HN 0.541 nan 8.310 nan 0.000 0.476 12 R N 0.156 120.631 120.500 -0.042 0.000 2.120 12 R HA 0.005 4.427 4.340 0.136 0.000 0.234 12 R C 2.417 178.814 176.300 0.161 0.000 1.123 12 R CA 1.458 57.614 56.100 0.093 0.000 0.975 12 R CB -0.840 29.464 30.300 0.006 0.000 0.866 12 R HN 0.755 nan 8.270 nan 0.000 0.446 13 A N 0.965 123.829 122.820 0.072 0.000 2.019 13 A HA -0.095 4.307 4.320 0.136 0.000 0.219 13 A C 2.178 179.780 177.584 0.030 0.000 1.164 13 A CA 1.614 53.680 52.037 0.049 0.000 0.644 13 A CB -0.386 18.621 19.000 0.011 0.000 0.805 13 A HN 0.386 nan 8.150 nan 0.000 0.449 14 A N -1.932 120.904 122.820 0.028 0.000 2.206 14 A HA 0.439 4.840 4.320 0.136 0.000 0.211 14 A C 0.376 177.723 177.584 -0.396 0.000 1.158 14 A CA 0.225 52.172 52.037 -0.150 0.000 0.761 14 A CB -0.292 18.594 19.000 -0.190 0.000 0.801 14 A HN 0.342 nan 8.150 nan 0.000 0.473 15 F N -1.154 118.752 119.950 -0.073 0.000 2.598 15 F HA 0.530 5.141 4.527 0.139 0.000 0.327 15 F C -2.304 173.447 175.800 -0.082 0.000 1.057 15 F CA -2.722 55.163 58.000 -0.191 0.000 0.957 15 F CB 0.846 39.630 39.000 -0.360 0.000 1.278 15 F HN -0.210 nan 8.300 nan 0.000 0.484 16 P HA 0.061 nan 4.420 nan 0.000 0.268 16 P C -1.130 176.299 177.300 0.215 0.000 1.208 16 P CA -0.384 62.805 63.100 0.148 0.000 0.777 16 P CB 0.374 32.190 31.700 0.193 0.000 0.875 17 K N 2.876 123.374 120.400 0.163 0.000 2.485 17 K HA 0.074 4.476 4.320 0.136 0.000 0.277 17 K C 0.859 177.571 176.600 0.188 0.000 0.990 17 K CA 0.331 56.713 56.287 0.159 0.000 0.994 17 K CB -0.084 32.484 32.500 0.114 0.000 0.906 17 K HN 0.316 nan 8.250 nan 0.000 0.488 18 R N -0.026 120.586 120.500 0.186 0.000 3.994 18 R HA -0.223 4.199 4.340 0.136 0.000 0.403 18 R C -0.142 176.265 176.300 0.179 0.000 1.126 18 R CA 0.502 56.702 56.100 0.167 0.000 1.143 18 R CB -2.905 27.473 30.300 0.131 0.000 1.695 18 R HN 0.630 nan 8.270 nan 0.000 0.555 19 F N 1.236 121.225 119.950 0.064 0.000 2.572 19 F HA 0.143 4.752 4.527 0.136 0.000 0.370 19 F C 0.836 176.564 175.800 -0.121 0.000 1.103 19 F CA 0.001 57.982 58.000 -0.032 0.000 1.286 19 F CB 0.696 39.680 39.000 -0.027 0.000 1.105 19 F HN -0.165 nan 8.300 nan 0.000 0.583 20 V N 7.522 127.035 119.914 -0.669 0.000 2.432 20 V HA 0.195 4.397 4.120 0.136 0.000 0.275 20 V C -0.381 175.194 176.094 -0.866 0.000 1.043 20 V CA -0.432 61.529 62.300 -0.566 0.000 0.925 20 V CB 0.634 32.158 31.823 -0.498 0.000 0.985 20 V HN 0.508 nan 8.190 nan 0.000 0.466 21 F N 3.043 122.773 119.950 -0.367 0.000 2.444 21 F HA 0.804 5.411 4.527 0.133 0.000 0.342 21 F C 0.753 176.315 175.800 -0.397 0.000 1.121 21 F CA -0.126 57.683 58.000 -0.318 0.000 0.997 21 F CB 2.070 41.029 39.000 -0.069 0.000 1.130 21 F HN 0.638 nan 8.300 nan 0.000 0.454 22 G N 0.638 109.052 108.800 -0.644 0.000 2.921 22 G HA2 0.671 4.713 3.960 0.136 0.000 0.291 22 G HA3 0.671 4.713 3.960 0.136 0.000 0.291 22 G C -1.177 173.376 174.900 -0.578 0.000 1.370 22 G CA -0.729 44.011 45.100 -0.601 0.000 0.847 22 G HN 0.597 nan 8.290 nan 0.000 0.532 23 T N -3.068 111.226 114.554 -0.433 0.000 2.926 23 T HA 0.774 5.206 4.350 0.136 0.000 0.289 23 T C -0.960 173.773 174.700 0.056 0.000 1.054 23 T CA -0.759 61.111 62.100 -0.383 0.000 1.015 23 T CB 1.793 70.261 68.868 -0.666 0.000 1.167 23 T HN 0.874 nan 8.240 nan 0.000 0.526 24 V N 1.317 121.201 119.914 -0.050 0.000 2.841 24 V HA 0.833 5.034 4.120 0.136 0.000 0.310 24 V C 0.213 176.143 176.094 -0.273 0.000 1.090 24 V CA -0.678 61.589 62.300 -0.055 0.000 0.930 24 V CB 1.728 33.639 31.823 0.147 0.000 1.014 24 V HN 1.422 nan 8.190 nan 0.000 0.425 25 T N -0.324 114.111 114.554 -0.198 0.000 2.804 25 T HA 0.874 5.306 4.350 0.136 0.000 0.290 25 T C -0.336 174.380 174.700 0.027 0.000 1.099 25 T CA -0.280 61.685 62.100 -0.226 0.000 1.011 25 T CB 2.018 70.843 68.868 -0.072 0.000 1.291 25 T HN 1.175 nan 8.240 nan 0.000 0.523 26 S N -0.755 114.955 115.700 0.018 0.000 2.627 26 S HA 0.752 5.304 4.470 0.136 0.000 0.283 26 S C 1.402 176.014 174.600 0.021 0.000 1.127 26 S CA -0.369 57.757 58.200 -0.123 0.000 0.863 26 S CB 1.264 63.947 63.200 -0.861 0.000 1.121 26 S HN 1.354 nan 8.310 nan 0.000 0.479 27 A N 1.113 124.013 122.820 0.133 0.000 1.851 27 A HA -0.058 4.343 4.320 0.136 0.000 0.216 27 A C 1.888 179.579 177.584 0.178 0.000 1.195 27 A CA 1.982 54.167 52.037 0.247 0.000 0.622 27 A CB -1.641 17.575 19.000 0.361 0.000 0.831 27 A HN 1.113 nan 8.150 nan 0.000 0.444 28 Y N 0.642 120.992 120.300 0.084 0.000 2.352 28 Y HA -0.145 4.572 4.550 0.278 0.000 0.292 28 Y C 2.461 178.305 175.900 -0.093 0.000 1.136 28 Y CA 1.994 60.116 58.100 0.037 0.000 1.227 28 Y CB -0.245 38.299 38.460 0.141 0.000 0.991 28 Y HN 0.473 nan 8.280 nan 0.000 0.545 29 Q N -1.082 118.620 119.800 -0.164 0.000 2.311 29 Q HA -0.053 4.369 4.340 0.136 0.000 0.203 29 Q C 1.910 177.853 176.000 -0.094 0.000 0.954 29 Q CA 1.687 57.354 55.803 -0.226 0.000 0.885 29 Q CB 0.176 28.759 28.738 -0.258 0.000 0.963 29 Q HN 0.545 nan 8.270 nan 0.000 0.471 30 V N -4.632 115.252 119.914 -0.050 0.000 3.431 30 V HA 0.130 4.331 4.120 0.136 0.000 0.255 30 V C 1.509 177.609 176.094 0.010 0.000 1.403 30 V CA 0.072 62.378 62.300 0.010 0.000 1.101 30 V CB 0.150 31.993 31.823 0.033 0.000 0.891 30 V HN 0.021 nan 8.190 nan 0.000 0.446 31 E N 1.804 122.005 120.200 0.003 0.000 2.047 31 E HA 0.278 4.710 4.350 0.136 0.000 0.191 31 E C 1.523 178.083 176.600 -0.068 0.000 0.987 31 E CA 1.238 57.643 56.400 0.008 0.000 0.799 31 E CB -0.326 29.395 29.700 0.036 0.000 0.752 31 E HN 0.899 nan 8.360 nan 0.000 0.449 32 G N 0.901 109.622 108.800 -0.131 0.000 2.645 32 G HA2 -0.313 3.728 3.960 0.136 0.000 0.239 32 G HA3 -0.313 3.728 3.960 0.136 0.000 0.239 32 G C 0.159 174.915 174.900 -0.241 0.000 1.331 32 G CA -0.157 44.844 45.100 -0.166 0.000 0.890 32 G HN 0.166 nan 8.290 nan 0.000 0.572 33 M N -1.763 117.664 119.600 -0.289 0.000 2.253 33 M HA -0.261 4.301 4.480 0.136 0.000 0.199 33 M C 1.845 177.979 176.300 -0.277 0.000 0.342 33 M CA 1.479 56.532 55.300 -0.411 0.000 0.417 33 M CB -2.525 29.503 32.600 -0.954 0.000 1.338 33 M HN 2.047 nan 8.290 nan 0.000 0.920 34 A N -0.508 122.240 122.820 -0.120 0.000 1.969 34 A HA 0.291 4.692 4.320 0.136 0.000 0.218 34 A C 1.701 179.291 177.584 0.010 0.000 1.169 34 A CA 1.750 53.795 52.037 0.013 0.000 0.635 34 A CB 0.020 19.105 19.000 0.142 0.000 0.810 34 A HN 0.968 nan 8.150 nan 0.000 0.445 35 A N -0.729 122.071 122.820 -0.033 0.000 2.676 35 A HA 0.633 5.035 4.320 0.136 0.000 0.297 35 A C 0.278 177.820 177.584 -0.070 0.000 1.132 35 A CA 0.132 52.147 52.037 -0.037 0.000 0.972 35 A CB 0.080 19.062 19.000 -0.030 0.000 1.197 35 A HN 0.238 nan 8.150 nan 0.000 0.524 36 S N -2.052 113.569 115.700 -0.131 0.000 2.740 36 S HA 0.674 5.226 4.470 0.136 0.000 0.300 36 S C 0.918 175.389 174.600 -0.215 0.000 1.147 36 S CA -0.018 58.089 58.200 -0.155 0.000 0.871 36 S CB 1.364 64.459 63.200 -0.175 0.000 1.173 36 S HN 1.584 nan 8.310 nan 0.000 0.510 37 G N -0.030 108.670 108.800 -0.165 0.000 2.168 37 G HA2 0.035 4.076 3.960 0.136 0.000 0.257 37 G HA3 0.035 4.076 3.960 0.136 0.000 0.257 37 G C 1.091 175.975 174.900 -0.027 0.000 0.997 37 G CA 0.766 45.799 45.100 -0.111 0.000 0.708 37 G HN 2.127 nan 8.290 nan 0.000 0.520 38 G N -1.166 107.620 108.800 -0.024 0.000 2.162 38 G HA2 -0.288 3.754 3.960 0.136 0.000 0.260 38 G HA3 -0.288 3.754 3.960 0.136 0.000 0.260 38 G C 0.438 175.350 174.900 0.020 0.000 0.976 38 G CA 1.241 46.346 45.100 0.008 0.000 0.655 38 G HN 1.408 nan 8.290 nan 0.000 0.533 39 R N 0.783 121.285 120.500 0.004 0.000 2.537 39 R HA 0.462 4.883 4.340 0.136 0.000 0.280 39 R C 1.099 177.424 176.300 0.040 0.000 1.058 39 R CA 0.583 56.709 56.100 0.043 0.000 1.057 39 R CB 0.044 30.361 30.300 0.029 0.000 0.973 39 R HN 0.347 nan 8.270 nan 0.000 0.438 40 G N 4.347 113.184 108.800 0.061 0.000 2.477 40 G HA2 0.378 4.420 3.960 0.136 0.000 0.304 40 G HA3 0.378 4.420 3.960 0.136 0.000 0.304 40 G C -2.411 172.516 174.900 0.046 0.000 1.175 40 G CA -1.373 43.751 45.100 0.040 0.000 0.907 40 G HN 0.556 nan 8.290 nan 0.000 0.509 41 P HA 0.157 nan 4.420 nan 0.000 0.271 41 P C 0.065 177.385 177.300 0.033 0.000 1.218 41 P CA -0.113 63.007 63.100 0.033 0.000 0.780 41 P CB 1.448 33.149 31.700 0.002 0.000 0.901 42 S N 1.561 117.294 115.700 0.054 0.000 2.745 42 S HA 0.327 4.879 4.470 0.136 0.000 0.292 42 S C 1.623 176.247 174.600 0.040 0.000 1.133 42 S CA -0.791 57.441 58.200 0.054 0.000 0.998 42 S CB 0.405 63.666 63.200 0.101 0.000 1.087 42 S HN 0.507 nan 8.310 nan 0.000 0.551 43 I N -2.737 117.860 120.570 0.045 0.000 2.454 43 I HA 0.000 4.252 4.170 0.136 0.000 0.254 43 I C 1.646 177.724 176.117 -0.066 0.000 1.156 43 I CA 1.014 62.306 61.300 -0.014 0.000 1.433 43 I CB -0.419 37.559 38.000 -0.037 0.000 1.082 43 I HN 0.631 nan 8.210 nan 0.000 0.432 44 W N 2.282 123.532 121.300 -0.083 0.000 2.436 44 W HA -0.054 4.715 4.660 0.182 0.000 0.284 44 W C 1.993 178.452 176.519 -0.100 0.000 1.225 44 W CA 1.471 58.743 57.345 -0.122 0.000 1.271 44 W CB -0.234 29.042 29.460 -0.306 0.000 1.114 44 W HN 0.195 nan 8.180 nan 0.000 0.559 45 D N -0.179 120.249 120.400 0.046 0.000 2.097 45 D HA -0.194 4.528 4.640 0.136 0.000 0.195 45 D C 2.286 178.747 176.300 0.269 0.000 0.989 45 D CA 2.030 56.164 54.000 0.223 0.000 0.827 45 D CB -0.643 40.251 40.800 0.157 0.000 0.966 45 D HN 0.056 nan 8.370 nan 0.000 0.456 46 A N 0.154 123.054 122.820 0.134 0.000 1.902 46 A HA -0.161 4.241 4.320 0.136 0.000 0.217 46 A C 2.030 179.693 177.584 0.132 0.000 1.181 46 A CA 1.052 53.148 52.037 0.099 0.000 0.623 46 A CB -1.028 17.994 19.000 0.035 0.000 0.818 46 A HN 0.313 nan 8.150 nan 0.000 0.443 47 F N 0.899 120.810 119.950 -0.064 0.000 2.075 47 F HA -0.052 4.550 4.527 0.125 0.000 0.297 47 F C 2.505 178.310 175.800 0.008 0.000 1.113 47 F CA 1.524 59.440 58.000 -0.140 0.000 1.218 47 F CB -0.344 38.380 39.000 -0.460 0.000 0.984 47 F HN 0.233 nan 8.300 nan 0.000 0.472 48 A N -0.990 122.037 122.820 0.346 0.000 2.015 48 A HA -0.191 4.211 4.320 0.136 0.000 0.219 48 A C 1.887 179.518 177.584 0.077 0.000 1.163 48 A CA 1.527 53.762 52.037 0.330 0.000 0.646 48 A CB -1.188 18.131 19.000 0.530 0.000 0.806 48 A HN 0.638 nan 8.150 nan 0.000 0.448 49 H N -0.359 118.764 119.070 0.088 0.000 2.547 49 H HA 0.046 4.683 4.556 0.135 0.000 0.266 49 H C -0.170 175.149 175.328 -0.015 0.000 0.988 49 H CA 0.795 56.870 56.048 0.045 0.000 1.147 49 H CB 0.047 29.839 29.762 0.050 0.000 1.365 49 H HN 0.293 nan 8.280 nan 0.000 0.589 50 T N 3.693 118.245 114.554 -0.004 0.000 2.749 50 T HA 0.171 4.602 4.350 0.136 0.000 0.295 50 T C -2.317 172.319 174.700 -0.106 0.000 0.936 50 T CA -1.366 60.688 62.100 -0.077 0.000 1.060 50 T CB 1.508 70.277 68.868 -0.164 0.000 0.904 50 T HN 0.075 nan 8.240 nan 0.000 0.500 51 P HA 0.181 nan 4.420 nan 0.000 0.262 51 P C 1.098 178.350 177.300 -0.080 0.000 1.182 51 P CA 0.962 64.031 63.100 -0.051 0.000 0.761 51 P CB 0.283 31.966 31.700 -0.028 0.000 0.795 52 G N 3.156 111.916 108.800 -0.066 0.000 2.234 52 G HA2 -0.280 3.761 3.960 0.136 0.000 0.235 52 G HA3 -0.280 3.761 3.960 0.136 0.000 0.235 52 G C 1.297 176.137 174.900 -0.099 0.000 0.997 52 G CA 0.095 45.155 45.100 -0.065 0.000 0.623 52 G HN 0.459 nan 8.290 nan 0.000 0.514 53 N N 0.046 118.622 118.700 -0.206 0.000 2.216 53 N HA 0.121 4.943 4.740 0.136 0.000 0.183 53 N C 0.914 176.387 175.510 -0.062 0.000 1.017 53 N CA 1.573 54.403 53.050 -0.366 0.000 0.861 53 N CB 0.103 37.918 38.487 -1.120 0.000 0.986 53 N HN 0.460 nan 8.380 nan 0.000 0.428 54 V N 0.624 120.565 119.914 0.045 0.000 2.715 54 V HA 0.585 4.786 4.120 0.136 0.000 0.310 54 V C -0.067 176.099 176.094 0.120 0.000 1.054 54 V CA -1.608 60.810 62.300 0.198 0.000 0.928 54 V CB 1.575 33.629 31.823 0.385 0.000 1.007 54 V HN 0.189 nan 8.190 nan 0.000 0.437 55 A N 2.689 125.571 122.820 0.102 0.000 2.584 55 A HA 0.424 4.826 4.320 0.136 0.000 0.239 55 A C 1.567 179.199 177.584 0.079 0.000 1.043 55 A CA 0.821 52.900 52.037 0.068 0.000 0.756 55 A CB -0.760 18.265 19.000 0.042 0.000 0.963 55 A HN 2.380 nan 8.150 nan 0.000 0.511 56 G N 2.314 111.152 108.800 0.065 0.000 2.212 56 G HA2 -0.310 3.731 3.960 0.136 0.000 0.267 56 G HA3 -0.310 3.731 3.960 0.136 0.000 0.267 56 G C 0.427 175.369 174.900 0.070 0.000 1.002 56 G CA 0.787 45.927 45.100 0.067 0.000 0.729 56 G HN 1.687 nan 8.290 nan 0.000 0.517 57 N N -1.408 117.332 118.700 0.066 0.000 2.725 57 N HA -0.149 4.673 4.740 0.136 0.000 0.249 57 N C 0.585 176.140 175.510 0.074 0.000 1.103 57 N CA 1.856 54.936 53.050 0.051 0.000 0.707 57 N CB -0.577 37.922 38.487 0.020 0.000 1.043 57 N HN 0.750 nan 8.380 nan 0.000 0.553 58 Q N 0.367 120.261 119.800 0.157 0.000 2.249 58 Q HA 0.551 4.973 4.340 0.136 0.000 0.226 58 Q C 0.896 177.060 176.000 0.273 0.000 0.983 58 Q CA -0.166 55.776 55.803 0.231 0.000 0.930 58 Q CB 1.200 30.157 28.738 0.365 0.000 1.193 58 Q HN 0.660 nan 8.270 nan 0.000 0.508 59 N N -3.218 115.574 118.700 0.154 0.000 3.039 59 N HA 0.398 5.219 4.740 0.136 0.000 0.257 59 N C -0.240 174.954 175.510 -0.527 0.000 1.497 59 N CA -0.605 52.338 53.050 -0.178 0.000 0.861 59 N CB 0.302 38.646 38.487 -0.238 0.000 1.479 59 N HN 0.423 nan 8.380 nan 0.000 0.547 60 G N -1.338 106.978 108.800 -0.807 0.000 3.448 60 G HA2 0.073 4.115 3.960 0.136 0.000 0.261 60 G HA3 0.073 4.115 3.960 0.136 0.000 0.261 60 G C -0.171 174.447 174.900 -0.469 0.000 1.173 60 G CA -0.194 44.286 45.100 -1.034 0.000 0.835 60 G HN 0.543 nan 8.290 nan 0.000 0.534 61 D N 0.336 120.646 120.400 -0.150 0.000 2.123 61 D HA -0.118 4.604 4.640 0.136 0.000 0.196 61 D C 2.410 178.661 176.300 -0.081 0.000 0.992 61 D CA 1.064 55.051 54.000 -0.022 0.000 0.833 61 D CB 0.306 41.148 40.800 0.069 0.000 0.954 61 D HN 0.273 nan 8.370 nan 0.000 0.455 62 V N -0.520 119.346 119.914 -0.080 0.000 3.013 62 V HA 0.337 4.539 4.120 0.136 0.000 0.238 62 V C 1.309 177.374 176.094 -0.048 0.000 1.161 62 V CA 0.659 62.921 62.300 -0.064 0.000 1.170 62 V CB 0.002 31.803 31.823 -0.037 0.000 0.917 62 V HN 0.338 nan 8.190 nan 0.000 0.478 63 A N 1.442 124.257 122.820 -0.009 0.000 5.382 63 A HA -0.420 3.982 4.320 0.136 0.000 0.307 63 A C 1.688 179.407 177.584 0.226 0.000 1.937 63 A CA 2.646 54.765 52.037 0.137 0.000 0.715 63 A CB -2.162 16.821 19.000 -0.027 0.000 1.293 63 A HN 1.133 nan 8.150 nan 0.000 0.374 64 T N -2.667 111.996 114.554 0.181 0.000 3.086 64 T HA 0.394 4.825 4.350 0.136 0.000 0.250 64 T C 0.500 175.203 174.700 0.006 0.000 1.074 64 T CA 1.556 63.711 62.100 0.091 0.000 0.988 64 T CB 0.075 68.965 68.868 0.036 0.000 0.988 64 T HN 1.968 nan 8.240 nan 0.000 0.530 65 D N 1.043 121.449 120.400 0.011 0.000 2.772 65 D HA -0.227 4.495 4.640 0.136 0.000 0.233 65 D C 0.749 177.068 176.300 0.032 0.000 1.143 65 D CA 1.010 55.011 54.000 0.003 0.000 0.700 65 D CB -1.600 39.216 40.800 0.027 0.000 1.076 65 D HN 0.729 nan 8.370 nan 0.000 0.430 66 Q N -1.251 118.573 119.800 0.041 0.000 2.234 66 Q HA -0.233 4.189 4.340 0.136 0.000 0.206 66 Q C 1.818 177.906 176.000 0.147 0.000 0.980 66 Q CA 1.427 57.284 55.803 0.091 0.000 0.869 66 Q CB -0.184 28.620 28.738 0.110 0.000 0.912 66 Q HN 0.733 nan 8.270 nan 0.000 0.436 67 Y N 0.035 120.253 120.300 -0.138 0.000 2.151 67 Y HA -0.320 4.305 4.550 0.123 0.000 0.284 67 Y C 1.563 177.427 175.900 -0.061 0.000 1.166 67 Y CA 2.553 60.422 58.100 -0.384 0.000 1.163 67 Y CB -0.100 37.944 38.460 -0.694 0.000 0.974 67 Y HN 0.349 nan 8.280 nan 0.000 0.511 68 H N -1.815 117.374 119.070 0.199 0.000 2.497 68 H HA 0.187 4.829 4.556 0.144 0.000 0.282 68 H C 1.451 176.802 175.328 0.039 0.000 1.003 68 H CA 0.447 56.575 56.048 0.134 0.000 1.307 68 H CB 0.243 30.063 29.762 0.096 0.000 1.437 68 H HN 0.143 nan 8.280 nan 0.000 0.544 69 R N 0.909 121.491 120.500 0.137 0.000 2.427 69 R HA 0.016 4.437 4.340 0.136 0.000 0.262 69 R C 0.836 177.078 176.300 -0.097 0.000 0.943 69 R CA -0.091 55.992 56.100 -0.027 0.000 1.081 69 R CB 0.136 30.421 30.300 -0.024 0.000 1.166 69 R HN 0.482 nan 8.270 nan 0.000 0.534 70 Y N 0.482 120.736 120.300 -0.075 0.000 2.256 70 Y HA -0.134 4.493 4.550 0.129 0.000 0.288 70 Y C 1.420 177.219 175.900 -0.168 0.000 1.155 70 Y CA 0.853 58.887 58.100 -0.110 0.000 1.203 70 Y CB -0.341 38.054 38.460 -0.107 0.000 0.980 70 Y HN -0.191 nan 8.280 nan 0.000 0.530 71 K N 0.541 120.394 120.400 -0.912 0.000 2.097 71 K HA -0.184 4.218 4.320 0.136 0.000 0.205 71 K C 2.142 178.560 176.600 -0.303 0.000 1.050 71 K CA 1.383 57.188 56.287 -0.803 0.000 0.938 71 K CB -0.223 31.527 32.500 -1.249 0.000 0.718 71 K HN 0.571 nan 8.250 nan 0.000 0.442 72 E N 1.432 121.470 120.200 -0.270 0.000 2.058 72 E HA -0.249 4.183 4.350 0.136 0.000 0.194 72 E C 1.217 177.748 176.600 -0.115 0.000 0.997 72 E CA 1.755 58.062 56.400 -0.155 0.000 0.801 72 E CB 0.091 29.702 29.700 -0.148 0.000 0.746 72 E HN 0.185 nan 8.360 nan 0.000 0.450 73 D N -0.031 120.294 120.400 -0.126 0.000 2.117 73 D HA -0.124 4.597 4.640 0.136 0.000 0.198 73 D C 2.096 178.296 176.300 -0.167 0.000 0.982 73 D CA 0.958 54.872 54.000 -0.142 0.000 0.828 73 D CB -0.198 40.519 40.800 -0.138 0.000 0.967 73 D HN 0.118 nan 8.370 nan 0.000 0.464 74 V N 1.637 121.488 119.914 -0.105 0.000 2.343 74 V HA -0.230 3.971 4.120 0.136 0.000 0.247 74 V C 1.989 178.077 176.094 -0.011 0.000 1.051 74 V CA 1.444 63.709 62.300 -0.059 0.000 1.036 74 V CB -0.514 31.401 31.823 0.154 0.000 0.654 74 V HN 0.131 nan 8.190 nan 0.000 0.451 75 N N 0.185 118.918 118.700 0.056 0.000 2.094 75 N HA -0.176 4.645 4.740 0.136 0.000 0.191 75 N C 1.605 177.110 175.510 -0.009 0.000 1.023 75 N CA 1.366 54.434 53.050 0.030 0.000 0.857 75 N CB -0.563 37.947 38.487 0.037 0.000 1.013 75 N HN 0.367 nan 8.380 nan 0.000 0.426 76 L N 1.465 122.666 121.223 -0.037 0.000 2.027 76 L HA -0.002 4.420 4.340 0.136 0.000 0.206 76 L C 2.237 179.100 176.870 -0.011 0.000 1.074 76 L CA 1.349 56.167 54.840 -0.036 0.000 0.745 76 L CB -0.726 41.291 42.059 -0.070 0.000 0.898 76 L HN 0.259 nan 8.230 nan 0.000 0.433 77 M N -1.798 117.774 119.600 -0.046 0.000 2.175 77 M HA -0.197 4.365 4.480 0.136 0.000 0.264 77 M C 2.233 178.612 176.300 0.131 0.000 1.063 77 M CA 1.976 57.295 55.300 0.031 0.000 1.119 77 M CB -0.818 31.688 32.600 -0.157 0.000 1.377 77 M HN 0.153 nan 8.290 nan 0.000 0.415 78 K N 1.264 121.690 120.400 0.043 0.000 2.057 78 K HA -0.128 4.273 4.320 0.136 0.000 0.206 78 K C 2.220 178.847 176.600 0.045 0.000 1.050 78 K CA 1.870 58.184 56.287 0.044 0.000 0.935 78 K CB -0.129 32.367 32.500 -0.006 0.000 0.715 78 K HN 0.587 nan 8.250 nan 0.000 0.439 79 S N 0.561 116.281 115.700 0.034 0.000 2.442 79 S HA -0.093 4.459 4.470 0.136 0.000 0.236 79 S C 1.697 176.314 174.600 0.028 0.000 1.007 79 S CA 0.793 59.012 58.200 0.032 0.000 0.965 79 S CB -0.307 62.912 63.200 0.031 0.000 0.773 79 S HN 0.345 nan 8.310 nan 0.000 0.504 80 L N 0.910 122.156 121.223 0.039 0.000 2.592 80 L HA 0.276 4.698 4.340 0.136 0.000 0.227 80 L C 0.307 177.028 176.870 -0.248 0.000 1.127 80 L CA -0.111 54.713 54.840 -0.028 0.000 0.884 80 L CB -0.652 41.489 42.059 0.135 0.000 1.065 80 L HN 0.224 nan 8.230 nan 0.000 0.457 81 N N -1.169 117.457 118.700 -0.123 0.000 2.829 81 N HA -0.187 4.635 4.740 0.136 0.000 0.250 81 N C -0.181 175.181 175.510 -0.246 0.000 1.090 81 N CA 0.743 53.705 53.050 -0.147 0.000 0.781 81 N CB -1.677 36.665 38.487 -0.242 0.000 1.124 81 N HN 0.190 nan 8.380 nan 0.000 0.559 82 F N 1.215 121.143 119.950 -0.036 0.000 2.450 82 F HA 0.121 4.735 4.527 0.146 0.000 0.339 82 F C 1.961 177.772 175.800 0.018 0.000 1.146 82 F CA -0.049 57.920 58.000 -0.051 0.000 1.267 82 F CB 0.568 39.501 39.000 -0.111 0.000 1.178 82 F HN -0.121 nan 8.300 nan 0.000 0.585 83 D N 0.823 121.350 120.400 0.212 0.000 2.355 83 D HA 0.246 4.968 4.640 0.136 0.000 0.206 83 D C 0.289 176.656 176.300 0.112 0.000 1.010 83 D CA 0.567 54.655 54.000 0.147 0.000 0.875 83 D CB 0.496 41.358 40.800 0.103 0.000 0.966 83 D HN 0.417 nan 8.370 nan 0.000 0.512 84 A N -0.098 122.773 122.820 0.086 0.000 2.594 84 A HA 0.543 4.945 4.320 0.136 0.000 0.291 84 A C -2.091 175.658 177.584 0.276 0.000 1.105 84 A CA -0.610 51.516 52.037 0.147 0.000 0.694 84 A CB 1.938 20.918 19.000 -0.034 0.000 1.291 84 A HN 0.008 nan 8.150 nan 0.000 0.410 85 Y N 0.698 121.157 120.300 0.265 0.000 2.354 85 Y HA 0.607 5.230 4.550 0.122 0.000 0.330 85 Y C -0.252 175.846 175.900 0.330 0.000 1.011 85 Y CA -0.871 57.382 58.100 0.256 0.000 1.099 85 Y CB 1.491 40.078 38.460 0.212 0.000 1.179 85 Y HN 0.802 nan 8.280 nan 0.000 0.442 86 R N 7.150 127.649 120.500 -0.001 0.000 2.229 86 R HA 0.572 4.994 4.340 0.136 0.000 0.328 86 R C -1.561 174.460 176.300 -0.464 0.000 1.009 86 R CA -0.258 55.663 56.100 -0.297 0.000 0.864 86 R CB 0.313 30.294 30.300 -0.533 0.000 1.085 86 R HN 0.583 nan 8.270 nan 0.000 0.453 87 F N 0.720 120.379 119.950 -0.486 0.000 2.675 87 F HA 0.675 5.278 4.527 0.127 0.000 0.324 87 F C -1.057 174.671 175.800 -0.119 0.000 1.106 87 F CA -1.132 56.627 58.000 -0.402 0.000 0.970 87 F CB 1.339 40.032 39.000 -0.512 0.000 1.385 87 F HN 0.410 nan 8.300 nan 0.000 0.489 88 S N 0.559 116.330 115.700 0.118 0.000 2.600 88 S HA 0.767 5.318 4.470 0.136 0.000 0.300 88 S C -1.020 173.711 174.600 0.219 0.000 1.087 88 S CA -0.781 57.470 58.200 0.084 0.000 0.965 88 S CB 1.606 64.909 63.200 0.173 0.000 1.089 88 S HN 0.715 nan 8.310 nan 0.000 0.496 89 I N 2.257 122.858 120.570 0.052 0.000 2.353 89 I HA 0.277 4.529 4.170 0.136 0.000 0.293 89 I C 0.536 176.792 176.117 0.232 0.000 0.992 89 I CA -0.391 60.813 61.300 -0.160 0.000 1.268 89 I CB 1.752 39.562 38.000 -0.317 0.000 1.387 89 I HN 0.767 nan 8.210 nan 0.000 0.478 90 S N 6.662 122.590 115.700 0.380 0.000 2.430 90 S HA -0.015 4.537 4.470 0.136 0.000 0.282 90 S C 0.901 175.789 174.600 0.480 0.000 1.186 90 S CA -0.396 58.076 58.200 0.454 0.000 1.060 90 S CB 0.154 63.637 63.200 0.472 0.000 0.966 90 S HN 0.702 nan 8.310 nan 0.000 0.501 91 W N 4.893 126.314 121.300 0.202 0.000 2.304 91 W HA -0.202 4.536 4.660 0.129 0.000 0.315 91 W C 2.269 178.821 176.519 0.055 0.000 1.233 91 W CA 2.140 59.414 57.345 -0.118 0.000 1.261 91 W CB -1.265 27.992 29.460 -0.338 0.000 1.150 91 W HN 0.864 nan 8.180 nan 0.000 0.494 92 S N -0.266 115.629 115.700 0.324 0.000 2.555 92 S HA -0.096 4.456 4.470 0.136 0.000 0.230 92 S C 1.921 176.656 174.600 0.225 0.000 0.978 92 S CA 0.950 59.270 58.200 0.200 0.000 0.934 92 S CB -0.367 62.890 63.200 0.095 0.000 0.766 92 S HN 0.415 nan 8.310 nan 0.000 0.533 93 R N 0.429 121.113 120.500 0.307 0.000 2.119 93 R HA 0.133 4.555 4.340 0.136 0.000 0.222 93 R C 1.685 178.157 176.300 0.287 0.000 1.088 93 R CA 1.034 57.315 56.100 0.303 0.000 0.984 93 R CB -0.098 30.457 30.300 0.426 0.000 0.884 93 R HN 0.387 nan 8.270 nan 0.000 0.447 94 I N -0.182 120.579 120.570 0.318 0.000 2.296 94 I HA -0.052 4.200 4.170 0.136 0.000 0.242 94 I C 0.350 176.310 176.117 -0.261 0.000 1.087 94 I CA 1.139 62.495 61.300 0.092 0.000 1.393 94 I CB -0.499 37.616 38.000 0.192 0.000 1.093 94 I HN -0.047 nan 8.210 nan 0.000 0.421 95 F N 1.614 121.673 119.950 0.182 0.000 2.359 95 F HA 0.355 4.962 4.527 0.134 0.000 0.370 95 F C -1.669 174.170 175.800 0.065 0.000 1.077 95 F CA -1.763 56.299 58.000 0.103 0.000 1.136 95 F CB 0.760 39.861 39.000 0.168 0.000 1.387 95 F HN -0.155 nan 8.300 nan 0.000 0.468 96 P HA -0.170 nan 4.420 nan 0.000 0.217 96 P C 0.642 177.977 177.300 0.059 0.000 1.148 96 P CA 1.485 64.642 63.100 0.096 0.000 0.828 96 P CB 0.281 32.020 31.700 0.064 0.000 0.783 97 D N -2.505 117.941 120.400 0.077 0.000 2.340 97 D HA 0.152 4.874 4.640 0.136 0.000 0.217 97 D C 1.563 177.842 176.300 -0.035 0.000 1.081 97 D CA 0.689 54.700 54.000 0.018 0.000 0.842 97 D CB 0.036 40.855 40.800 0.032 0.000 0.934 97 D HN 0.125 nan 8.370 nan 0.000 0.511 98 G N 1.889 110.669 108.800 -0.034 0.000 2.205 98 G HA2 -0.282 3.759 3.960 0.136 0.000 0.261 98 G HA3 -0.282 3.759 3.960 0.136 0.000 0.261 98 G C 0.217 175.100 174.900 -0.028 0.000 0.980 98 G CA 0.771 45.715 45.100 -0.261 0.000 0.632 98 G HN 0.517 nan 8.290 nan 0.000 0.533 99 E N -2.172 118.018 120.200 -0.017 0.000 2.416 99 E HA 0.548 4.980 4.350 0.136 0.000 0.280 99 E C 0.739 177.363 176.600 0.039 0.000 1.055 99 E CA -0.452 55.870 56.400 -0.129 0.000 0.825 99 E CB 1.200 30.880 29.700 -0.034 0.000 1.312 99 E HN 1.775 nan 8.360 nan 0.000 0.452 100 G N 1.857 110.680 108.800 0.037 0.000 2.559 100 G HA2 -0.358 3.684 3.960 0.136 0.000 0.282 100 G HA3 -0.358 3.684 3.960 0.136 0.000 0.282 100 G C -0.182 174.882 174.900 0.272 0.000 1.177 100 G CA 0.214 45.398 45.100 0.140 0.000 0.960 100 G HN 0.784 nan 8.290 nan 0.000 0.540 101 R N 0.489 121.110 120.500 0.202 0.000 2.449 101 R HA 0.409 4.831 4.340 0.136 0.000 0.296 101 R C 0.181 176.523 176.300 0.070 0.000 1.047 101 R CA -0.132 56.044 56.100 0.128 0.000 1.018 101 R CB 0.272 30.618 30.300 0.077 0.000 0.962 101 R HN 0.424 nan 8.270 nan 0.000 0.428 102 V N 4.805 124.654 119.914 -0.108 0.000 2.530 102 V HA -0.009 4.193 4.120 0.136 0.000 0.282 102 V C 0.427 176.417 176.094 -0.173 0.000 1.048 102 V CA -0.438 61.621 62.300 -0.401 0.000 0.997 102 V CB 1.085 32.599 31.823 -0.516 0.000 0.987 102 V HN 0.725 nan 8.190 nan 0.000 0.477 103 N N 4.634 123.237 118.700 -0.162 0.000 2.448 103 N HA 0.075 4.897 4.740 0.136 0.000 0.250 103 N C 1.110 176.639 175.510 0.032 0.000 1.136 103 N CA -0.018 53.018 53.050 -0.023 0.000 0.953 103 N CB 0.862 39.363 38.487 0.023 0.000 1.251 103 N HN 0.533 nan 8.380 nan 0.000 0.502 104 Q N 1.781 121.609 119.800 0.048 0.000 2.135 104 Q HA -0.215 4.206 4.340 0.136 0.000 0.204 104 Q C 1.144 177.224 176.000 0.132 0.000 0.981 104 Q CA 1.259 57.118 55.803 0.095 0.000 0.856 104 Q CB -0.072 28.714 28.738 0.080 0.000 0.902 104 Q HN 0.793 nan 8.270 nan 0.000 0.425 105 E N -0.367 119.905 120.200 0.121 0.000 2.153 105 E HA -0.138 4.294 4.350 0.136 0.000 0.194 105 E C 1.900 178.623 176.600 0.205 0.000 0.988 105 E CA 1.024 57.513 56.400 0.149 0.000 0.811 105 E CB -0.149 29.627 29.700 0.126 0.000 0.746 105 E HN 0.417 nan 8.360 nan 0.000 0.466 106 G N 0.322 109.250 108.800 0.214 0.000 2.402 106 G HA2 -0.207 3.834 3.960 0.136 0.000 0.216 106 G HA3 -0.207 3.834 3.960 0.136 0.000 0.216 106 G C 1.636 176.784 174.900 0.415 0.000 1.162 106 G CA 0.793 46.073 45.100 0.299 0.000 0.777 106 G HN 0.214 nan 8.290 nan 0.000 0.539 107 V N 1.670 121.826 119.914 0.405 0.000 2.343 107 V HA -0.155 4.046 4.120 0.136 0.000 0.247 107 V C 3.340 179.688 176.094 0.424 0.000 1.051 107 V CA 2.033 64.656 62.300 0.537 0.000 1.036 107 V CB -0.895 31.168 31.823 0.401 0.000 0.654 107 V HN 0.469 nan 8.190 nan 0.000 0.451 108 A N -0.754 122.221 122.820 0.258 0.000 1.908 108 A HA -0.288 4.113 4.320 0.136 0.000 0.218 108 A C 2.171 179.793 177.584 0.063 0.000 1.181 108 A CA 2.195 54.329 52.037 0.162 0.000 0.627 108 A CB -0.808 18.270 19.000 0.130 0.000 0.818 108 A HN 0.658 nan 8.150 nan 0.000 0.445 109 Y N -0.587 119.645 120.300 -0.113 0.000 2.097 109 Y HA -0.286 4.346 4.550 0.137 0.000 0.282 109 Y C 2.131 177.733 175.900 -0.496 0.000 1.152 109 Y CA 2.000 59.828 58.100 -0.453 0.000 1.136 109 Y CB -0.683 37.385 38.460 -0.654 0.000 0.975 109 Y HN 0.377 nan 8.280 nan 0.000 0.498 110 Y N 0.353 120.496 120.300 -0.263 0.000 2.242 110 Y HA -0.188 4.438 4.550 0.127 0.000 0.291 110 Y C 2.465 178.161 175.900 -0.340 0.000 1.137 110 Y CA 1.388 59.215 58.100 -0.455 0.000 1.181 110 Y CB -0.892 37.337 38.460 -0.385 0.000 0.989 110 Y HN 0.187 nan 8.280 nan 0.000 0.527 111 N N 0.371 119.143 118.700 0.121 0.000 2.061 111 N HA -0.193 4.629 4.740 0.136 0.000 0.193 111 N C 1.451 176.946 175.510 -0.024 0.000 1.030 111 N CA 1.434 54.576 53.050 0.154 0.000 0.856 111 N CB -0.532 38.095 38.487 0.234 0.000 1.023 111 N HN 0.371 nan 8.380 nan 0.000 0.424 112 N N 0.938 119.545 118.700 -0.154 0.000 2.120 112 N HA -0.112 4.710 4.740 0.136 0.000 0.188 112 N C 1.806 177.172 175.510 -0.239 0.000 1.024 112 N CA 0.392 53.349 53.050 -0.155 0.000 0.852 112 N CB -0.527 37.849 38.487 -0.185 0.000 1.003 112 N HN 0.196 nan 8.380 nan 0.000 0.424 113 L N 1.358 122.174 121.223 -0.678 0.000 1.994 113 L HA -0.013 4.408 4.340 0.136 0.000 0.208 113 L C 2.001 178.754 176.870 -0.196 0.000 1.071 113 L CA 1.346 55.810 54.840 -0.626 0.000 0.745 113 L CB -0.800 40.605 42.059 -1.090 0.000 0.892 113 L HN 0.068 nan 8.230 nan 0.000 0.431 114 I N 0.187 120.667 120.570 -0.151 0.000 2.151 114 I HA -0.353 3.899 4.170 0.136 0.000 0.243 114 I C 2.175 178.323 176.117 0.053 0.000 1.080 114 I CA 1.511 62.819 61.300 0.014 0.000 1.339 114 I CB -0.619 37.410 38.000 0.047 0.000 1.039 114 I HN 0.408 nan 8.210 nan 0.000 0.409 115 N N 0.039 118.775 118.700 0.060 0.000 2.120 115 N HA -0.239 4.582 4.740 0.136 0.000 0.188 115 N C 1.831 177.406 175.510 0.109 0.000 1.024 115 N CA 1.404 54.505 53.050 0.085 0.000 0.852 115 N CB -0.588 37.956 38.487 0.094 0.000 1.003 115 N HN 0.367 nan 8.380 nan 0.000 0.424 116 Y N 1.642 121.961 120.300 0.031 0.000 2.181 116 Y HA -0.049 4.582 4.550 0.135 0.000 0.288 116 Y C 2.211 178.124 175.900 0.022 0.000 1.146 116 Y CA 1.103 59.229 58.100 0.042 0.000 1.164 116 Y CB -0.444 38.081 38.460 0.107 0.000 0.982 116 Y HN -0.036 nan 8.280 nan 0.000 0.515 117 L N -0.690 120.561 121.223 0.048 0.000 1.990 117 L HA -0.317 4.105 4.340 0.136 0.000 0.213 117 L C 2.456 179.300 176.870 -0.043 0.000 1.072 117 L CA 1.700 56.541 54.840 0.002 0.000 0.755 117 L CB -0.840 41.284 42.059 0.109 0.000 0.889 117 L HN 0.252 nan 8.230 nan 0.000 0.432 118 L N -0.897 120.320 121.223 -0.009 0.000 2.046 118 L HA -0.240 4.182 4.340 0.136 0.000 0.208 118 L C 2.739 179.571 176.870 -0.064 0.000 1.077 118 L CA 1.225 56.058 54.840 -0.012 0.000 0.747 118 L CB -0.572 41.497 42.059 0.016 0.000 0.896 118 L HN 0.417 nan 8.230 nan 0.000 0.432 119 Q N 0.442 120.176 119.800 -0.110 0.000 2.135 119 Q HA -0.205 4.217 4.340 0.136 0.000 0.204 119 Q C 1.556 177.427 176.000 -0.214 0.000 0.981 119 Q CA 1.304 57.017 55.803 -0.151 0.000 0.856 119 Q CB 0.219 28.856 28.738 -0.168 0.000 0.902 119 Q HN 0.305 nan 8.270 nan 0.000 0.425 120 K N -0.650 119.565 120.400 -0.309 0.000 2.458 120 K HA 0.077 4.478 4.320 0.136 0.000 0.194 120 K C 0.700 177.220 176.600 -0.133 0.000 1.024 120 K CA 0.737 56.865 56.287 -0.265 0.000 1.108 120 K CB 0.457 32.732 32.500 -0.375 0.000 0.846 120 K HN 0.429 nan 8.250 nan 0.000 0.518 121 G N 2.015 110.761 108.800 -0.090 0.000 2.198 121 G HA2 -0.203 3.839 3.960 0.136 0.000 0.257 121 G HA3 -0.203 3.839 3.960 0.136 0.000 0.257 121 G C -0.087 174.813 174.900 -0.000 0.000 1.042 121 G CA -0.203 44.873 45.100 -0.041 0.000 0.791 121 G HN 0.173 nan 8.290 nan 0.000 0.502 122 I N 1.149 121.728 120.570 0.014 0.000 2.378 122 I HA 0.340 4.592 4.170 0.136 0.000 0.291 122 I C 0.697 176.891 176.117 0.128 0.000 0.992 122 I CA -0.613 60.733 61.300 0.077 0.000 1.154 122 I CB 1.267 39.308 38.000 0.070 0.000 1.315 122 I HN -0.003 nan 8.210 nan 0.000 0.448 123 T N 8.346 123.004 114.554 0.173 0.000 2.761 123 T HA 0.234 4.666 4.350 0.136 0.000 0.296 123 T C -2.320 172.569 174.700 0.315 0.000 0.934 123 T CA -0.967 61.258 62.100 0.208 0.000 1.091 123 T CB 0.498 69.501 68.868 0.226 0.000 0.896 123 T HN 0.365 nan 8.240 nan 0.000 0.515 124 P HA 0.209 nan 4.420 nan 0.000 0.282 124 P C -1.308 176.012 177.300 0.032 0.000 1.262 124 P CA -0.451 62.797 63.100 0.246 0.000 0.773 124 P CB 0.337 32.153 31.700 0.193 0.000 0.879 125 Y N 2.179 122.385 120.300 -0.155 0.000 2.356 125 Y HA 0.286 4.917 4.550 0.134 0.000 0.334 125 Y C 0.233 175.866 175.900 -0.444 0.000 0.958 125 Y CA -0.744 57.205 58.100 -0.251 0.000 1.196 125 Y CB 1.525 39.865 38.460 -0.199 0.000 1.137 125 Y HN 0.080 nan 8.280 nan 0.000 0.485 126 V N 4.082 123.719 119.914 -0.462 0.000 2.357 126 V HA 0.295 4.497 4.120 0.136 0.000 0.284 126 V C -0.280 175.758 176.094 -0.094 0.000 1.018 126 V CA -1.233 60.692 62.300 -0.625 0.000 0.841 126 V CB 1.233 32.538 31.823 -0.863 0.000 0.991 126 V HN 0.652 nan 8.190 nan 0.000 0.437 127 N N 2.978 121.651 118.700 -0.045 0.000 2.520 127 N HA 0.341 5.162 4.740 0.136 0.000 0.273 127 N C 0.910 176.510 175.510 0.151 0.000 1.155 127 N CA -0.264 52.875 53.050 0.149 0.000 0.967 127 N CB 1.246 39.808 38.487 0.126 0.000 1.092 127 N HN 0.615 nan 8.380 nan 0.000 0.457 128 L N 1.457 122.807 121.223 0.212 0.000 2.270 128 L HA 0.107 4.528 4.340 0.136 0.000 0.210 128 L C -0.205 176.995 176.870 0.551 0.000 1.104 128 L CA 0.495 55.465 54.840 0.217 0.000 0.804 128 L CB -0.033 41.996 42.059 -0.051 0.000 0.937 128 L HN 0.586 nan 8.230 nan 0.000 0.450 129 Y N -0.974 119.545 120.300 0.365 0.000 2.441 129 Y HA 0.356 4.997 4.550 0.151 0.000 0.334 129 Y C -0.933 175.181 175.900 0.357 0.000 1.061 129 Y CA -1.072 57.331 58.100 0.506 0.000 1.032 129 Y CB 1.239 40.109 38.460 0.682 0.000 1.266 129 Y HN -0.033 nan 8.280 nan 0.000 0.441 130 H N 6.417 125.377 119.070 -0.183 0.000 2.600 130 H HA 0.262 4.914 4.556 0.162 0.000 0.224 130 H C -0.737 174.360 175.328 -0.385 0.000 1.413 130 H CA -0.198 55.679 56.048 -0.285 0.000 1.401 130 H CB -0.274 29.410 29.762 -0.130 0.000 1.772 130 H HN 0.922 nan 8.280 nan 0.000 0.528 131 Y N -0.565 119.454 120.300 -0.468 0.000 4.779 131 Y HA -0.348 4.281 4.550 0.131 0.000 0.284 131 Y C 0.329 176.203 175.900 -0.043 0.000 0.973 131 Y CA 0.541 58.513 58.100 -0.212 0.000 1.792 131 Y CB -0.919 37.332 38.460 -0.348 0.000 1.120 131 Y HN 0.549 nan 8.280 nan 0.000 0.450 132 D N 1.707 122.066 120.400 -0.069 0.000 3.168 132 D HA 0.303 5.025 4.640 0.136 0.000 0.255 132 D C -0.008 176.445 176.300 0.255 0.000 1.314 132 D CA -0.230 53.883 54.000 0.188 0.000 0.900 132 D CB -0.060 40.880 40.800 0.232 0.000 1.072 132 D HN 0.221 nan 8.370 nan 0.000 0.487 133 L N 0.998 122.471 121.223 0.417 0.000 2.540 133 L HA 0.180 4.602 4.340 0.136 0.000 0.276 133 L C -2.288 174.604 176.870 0.036 0.000 1.212 133 L CA -1.106 53.968 54.840 0.390 0.000 0.893 133 L CB 0.120 42.412 42.059 0.389 0.000 1.138 133 L HN -0.050 nan 8.230 nan 0.000 0.491 134 P HA -0.102 nan 4.420 nan 0.000 0.262 134 P C 0.420 177.622 177.300 -0.164 0.000 1.182 134 P CA 0.036 62.988 63.100 -0.247 0.000 0.761 134 P CB 0.517 31.905 31.700 -0.518 0.000 0.795 135 L N 5.449 126.623 121.223 -0.082 0.000 2.079 135 L HA -0.199 4.223 4.340 0.136 0.000 0.210 135 L C 2.085 178.906 176.870 -0.082 0.000 1.081 135 L CA 2.253 57.055 54.840 -0.062 0.000 0.752 135 L CB -1.375 40.663 42.059 -0.036 0.000 0.896 135 L HN 0.408 nan 8.230 nan 0.000 0.433 136 A N -0.634 122.130 122.820 -0.092 0.000 1.933 136 A HA -0.165 4.236 4.320 0.136 0.000 0.218 136 A C 2.224 179.759 177.584 -0.083 0.000 1.175 136 A CA 1.939 53.926 52.037 -0.084 0.000 0.628 136 A CB -0.795 18.163 19.000 -0.069 0.000 0.814 136 A HN 0.524 nan 8.150 nan 0.000 0.444 137 L N -1.125 120.026 121.223 -0.119 0.000 2.093 137 L HA -0.151 4.270 4.340 0.136 0.000 0.208 137 L C 2.607 179.448 176.870 -0.049 0.000 1.085 137 L CA 1.569 56.377 54.840 -0.054 0.000 0.755 137 L CB -0.563 41.314 42.059 -0.304 0.000 0.904 137 L HN 0.417 nan 8.230 nan 0.000 0.435 138 E N 1.113 121.250 120.200 -0.104 0.000 2.058 138 E HA -0.219 4.213 4.350 0.136 0.000 0.194 138 E C 2.108 178.675 176.600 -0.055 0.000 0.997 138 E CA 1.635 57.991 56.400 -0.073 0.000 0.801 138 E CB 0.046 29.712 29.700 -0.057 0.000 0.746 138 E HN 0.277 nan 8.360 nan 0.000 0.450 139 K N -0.103 120.256 120.400 -0.068 0.000 2.062 139 K HA -0.105 4.296 4.320 0.136 0.000 0.205 139 K C 2.291 178.820 176.600 -0.118 0.000 1.051 139 K CA 1.359 57.599 56.287 -0.079 0.000 0.941 139 K CB -0.121 32.333 32.500 -0.076 0.000 0.719 139 K HN 0.030 nan 8.250 nan 0.000 0.440 140 K N -0.018 120.279 120.400 -0.172 0.000 2.076 140 K HA -0.095 4.307 4.320 0.136 0.000 0.204 140 K C 1.223 177.556 176.600 -0.445 0.000 1.051 140 K CA 1.264 57.335 56.287 -0.360 0.000 0.949 140 K CB 0.152 32.339 32.500 -0.521 0.000 0.726 140 K HN 0.127 nan 8.250 nan 0.000 0.443 141 Y N -1.234 119.001 120.300 -0.108 0.000 2.444 141 Y HA 0.266 4.897 4.550 0.135 0.000 0.252 141 Y C 1.128 176.966 175.900 -0.103 0.000 1.091 141 Y CA 0.174 58.209 58.100 -0.110 0.000 1.276 141 Y CB 1.541 39.912 38.460 -0.148 0.000 1.170 141 Y HN 0.308 nan 8.280 nan 0.000 0.517 142 G N 0.341 109.160 108.800 0.033 0.000 2.136 142 G HA2 -0.085 3.957 3.960 0.136 0.000 0.242 142 G HA3 -0.085 3.957 3.960 0.136 0.000 0.242 142 G C 1.026 175.919 174.900 -0.010 0.000 0.989 142 G CA 0.100 45.209 45.100 0.015 0.000 0.682 142 G HN 0.956 nan 8.290 nan 0.000 0.522 143 G N -0.510 108.232 108.800 -0.096 0.000 2.634 143 G HA2 -0.351 3.691 3.960 0.136 0.000 0.309 143 G HA3 -0.351 3.691 3.960 0.136 0.000 0.309 143 G C 0.948 175.617 174.900 -0.385 0.000 1.265 143 G CA 1.171 46.086 45.100 -0.309 0.000 0.998 143 G HN 1.098 nan 8.290 nan 0.000 0.551 144 W N 0.883 122.101 121.300 -0.137 0.000 2.937 144 W HA 0.401 5.140 4.660 0.131 0.000 0.245 144 W C 2.480 178.797 176.519 -0.338 0.000 1.306 144 W CA 0.147 57.264 57.345 -0.380 0.000 1.470 144 W CB -0.208 28.846 29.460 -0.676 0.000 1.132 144 W HN 0.298 nan 8.180 nan 0.000 0.675 145 L N 0.260 121.445 121.223 -0.062 0.000 2.376 145 L HA -0.071 4.350 4.340 0.136 0.000 0.219 145 L C 1.078 177.925 176.870 -0.038 0.000 1.133 145 L CA 0.605 55.410 54.840 -0.058 0.000 0.816 145 L CB -0.549 41.521 42.059 0.018 0.000 0.933 145 L HN -0.097 nan 8.230 nan 0.000 0.449 146 N N 0.257 118.924 118.700 -0.056 0.000 2.422 146 N HA 0.211 5.033 4.740 0.136 0.000 0.266 146 N C 0.691 176.168 175.510 -0.054 0.000 1.007 146 N CA 0.263 53.290 53.050 -0.039 0.000 0.941 146 N CB 1.966 40.440 38.487 -0.022 0.000 1.115 146 N HN -0.001 nan 8.380 nan 0.000 0.492 147 A N 3.827 126.640 122.820 -0.012 0.000 2.070 147 A HA -0.157 4.244 4.320 0.136 0.000 0.220 147 A C 1.888 179.462 177.584 -0.018 0.000 1.159 147 A CA 1.277 53.318 52.037 0.007 0.000 0.656 147 A CB -0.204 18.818 19.000 0.038 0.000 0.800 147 A HN 0.695 nan 8.150 nan 0.000 0.453 148 K N -0.586 119.783 120.400 -0.053 0.000 2.360 148 K HA -0.079 4.323 4.320 0.136 0.000 0.201 148 K C 1.653 178.141 176.600 -0.187 0.000 1.046 148 K CA 1.132 57.353 56.287 -0.109 0.000 0.940 148 K CB -0.359 32.069 32.500 -0.121 0.000 0.748 148 K HN 0.327 nan 8.250 nan 0.000 0.465 149 M N -0.041 119.437 119.600 -0.204 0.000 2.195 149 M HA -0.119 4.443 4.480 0.136 0.000 0.260 149 M C 2.051 178.375 176.300 0.040 0.000 1.066 149 M CA 1.720 56.885 55.300 -0.225 0.000 1.089 149 M CB -1.284 31.059 32.600 -0.430 0.000 1.377 149 M HN 0.306 nan 8.290 nan 0.000 0.411 150 A N 0.088 122.959 122.820 0.086 0.000 1.902 150 A HA -0.173 4.229 4.320 0.136 0.000 0.217 150 A C 1.930 179.602 177.584 0.147 0.000 1.181 150 A CA 1.884 54.031 52.037 0.183 0.000 0.623 150 A CB -0.645 18.439 19.000 0.140 0.000 0.818 150 A HN 0.374 nan 8.150 nan 0.000 0.443 151 D N 0.138 120.569 120.400 0.052 0.000 2.097 151 D HA -0.120 4.602 4.640 0.136 0.000 0.195 151 D C 1.977 178.282 176.300 0.008 0.000 0.989 151 D CA 1.191 55.200 54.000 0.016 0.000 0.827 151 D CB -0.398 40.387 40.800 -0.025 0.000 0.966 151 D HN 0.442 nan 8.370 nan 0.000 0.456 152 L N -0.355 120.858 121.223 -0.017 0.000 2.017 152 L HA -0.157 4.265 4.340 0.136 0.000 0.208 152 L C 2.382 179.371 176.870 0.198 0.000 1.073 152 L CA 0.844 55.705 54.840 0.035 0.000 0.745 152 L CB -0.426 41.581 42.059 -0.086 0.000 0.894 152 L HN -0.019 nan 8.230 nan 0.000 0.432 153 F N 0.708 120.727 119.950 0.116 0.000 2.146 153 F HA -0.206 4.401 4.527 0.133 0.000 0.298 153 F C 2.487 178.221 175.800 -0.110 0.000 1.096 153 F CA 1.893 59.902 58.000 0.015 0.000 1.275 153 F CB -0.478 38.688 39.000 0.277 0.000 1.008 153 F HN -0.068 nan 8.300 nan 0.000 0.480 154 T N 0.221 114.745 114.554 -0.050 0.000 2.759 154 T HA -0.172 4.260 4.350 0.136 0.000 0.269 154 T C 1.756 176.313 174.700 -0.237 0.000 1.042 154 T CA 1.594 63.597 62.100 -0.161 0.000 1.140 154 T CB -0.228 68.643 68.868 0.004 0.000 0.864 154 T HN 0.214 nan 8.240 nan 0.000 0.455 155 E N 0.371 120.474 120.200 -0.162 0.000 2.072 155 E HA -0.067 4.365 4.350 0.136 0.000 0.191 155 E C 1.856 178.332 176.600 -0.206 0.000 0.985 155 E CA 0.817 57.132 56.400 -0.143 0.000 0.801 155 E CB -0.507 29.124 29.700 -0.115 0.000 0.750 155 E HN 0.637 nan 8.360 nan 0.000 0.452 156 Y N 1.550 121.551 120.300 -0.499 0.000 2.128 156 Y HA -0.200 4.430 4.550 0.134 0.000 0.284 156 Y C 2.208 177.734 175.900 -0.622 0.000 1.154 156 Y CA 1.643 59.383 58.100 -0.600 0.000 1.149 156 Y CB -0.741 37.019 38.460 -1.166 0.000 0.976 156 Y HN -0.016 nan 8.280 nan 0.000 0.505 157 A N 0.255 122.336 122.820 -1.232 0.000 1.883 157 A HA -0.245 4.157 4.320 0.136 0.000 0.217 157 A C 2.233 178.946 177.584 -1.451 0.000 1.186 157 A CA 1.948 53.001 52.037 -1.639 0.000 0.624 157 A CB -1.246 16.838 19.000 -1.527 0.000 0.822 157 A HN 0.649 nan 8.150 nan 0.000 0.444 158 D N -1.095 118.897 120.400 -0.680 0.000 2.116 158 D HA -0.215 4.507 4.640 0.136 0.000 0.193 158 D C 1.786 177.910 176.300 -0.293 0.000 0.998 158 D CA 1.732 55.584 54.000 -0.247 0.000 0.836 158 D CB -0.262 40.554 40.800 0.025 0.000 0.951 158 D HN 0.389 nan 8.370 nan 0.000 0.449 159 F N 1.263 121.041 119.950 -0.286 0.000 2.126 159 F HA -0.239 4.368 4.527 0.134 0.000 0.299 159 F C 2.597 178.210 175.800 -0.312 0.000 1.096 159 F CA 1.553 59.465 58.000 -0.146 0.000 1.255 159 F CB -0.482 38.630 39.000 0.186 0.000 0.997 159 F HN 0.108 nan 8.300 nan 0.000 0.479 160 C N 0.155 119.200 119.300 -0.424 0.000 2.446 160 C HA -0.152 4.389 4.460 0.136 0.000 0.277 160 C C 2.626 177.333 174.990 -0.472 0.000 1.275 160 C CA 0.586 59.368 59.018 -0.393 0.000 1.727 160 C CB -1.672 25.771 27.740 -0.495 0.000 2.010 160 C HN 0.470 nan 8.230 nan 0.000 0.486 161 F N 1.649 121.148 119.950 -0.751 0.000 2.102 161 F HA -0.101 4.508 4.527 0.137 0.000 0.298 161 F C 2.408 177.753 175.800 -0.759 0.000 1.105 161 F CA 1.435 58.947 58.000 -0.814 0.000 1.239 161 F CB -1.162 37.162 39.000 -1.127 0.000 0.991 161 F HN 0.219 nan 8.300 nan 0.000 0.474 162 K N -0.058 119.903 120.400 -0.731 0.000 2.032 162 K HA -0.175 4.227 4.320 0.136 0.000 0.209 162 K C 1.878 178.232 176.600 -0.410 0.000 1.048 162 K CA 2.116 58.137 56.287 -0.444 0.000 0.927 162 K CB -0.339 32.004 32.500 -0.262 0.000 0.712 162 K HN 0.249 nan 8.250 nan 0.000 0.441 163 T N -0.208 113.917 114.554 -0.714 0.000 2.942 163 T HA -0.020 4.411 4.350 0.136 0.000 0.265 163 T C 1.080 175.358 174.700 -0.704 0.000 1.062 163 T CA 1.040 62.594 62.100 -0.910 0.000 1.139 163 T CB -0.052 67.846 68.868 -1.616 0.000 0.883 163 T HN 0.166 nan 8.240 nan 0.000 0.468 164 F N 0.030 119.977 119.950 -0.005 0.000 2.752 164 F HA 0.437 5.050 4.527 0.142 0.000 0.310 164 F C 2.267 178.181 175.800 0.190 0.000 1.097 164 F CA -0.823 57.248 58.000 0.119 0.000 1.238 164 F CB -0.508 38.619 39.000 0.212 0.000 1.061 164 F HN 0.136 nan 8.300 nan 0.000 0.591 165 G N 0.164 109.203 108.800 0.397 0.000 2.598 165 G HA2 -0.175 3.867 3.960 0.136 0.000 0.215 165 G HA3 -0.175 3.867 3.960 0.136 0.000 0.215 165 G C 1.443 176.481 174.900 0.231 0.000 1.131 165 G CA 0.491 45.870 45.100 0.464 0.000 0.785 165 G HN 0.159 nan 8.290 nan 0.000 0.539 166 N N 0.437 119.221 118.700 0.140 0.000 2.381 166 N HA -0.018 4.803 4.740 0.136 0.000 0.182 166 N C 2.136 177.693 175.510 0.078 0.000 1.025 166 N CA 0.650 53.753 53.050 0.089 0.000 0.888 166 N CB -0.036 38.485 38.487 0.057 0.000 0.965 166 N HN 0.379 nan 8.380 nan 0.000 0.438 167 R N -0.701 119.857 120.500 0.096 0.000 2.194 167 R HA 0.248 4.669 4.340 0.136 0.000 0.194 167 R C 0.026 176.325 176.300 -0.001 0.000 0.985 167 R CA 0.029 56.165 56.100 0.059 0.000 1.104 167 R CB 0.589 30.941 30.300 0.086 0.000 1.092 167 R HN -0.116 nan 8.270 nan 0.000 0.555 168 V N 2.964 122.853 119.914 -0.042 0.000 2.455 168 V HA 0.098 4.300 4.120 0.136 0.000 0.273 168 V C 0.505 176.392 176.094 -0.344 0.000 1.045 168 V CA 0.246 62.349 62.300 -0.329 0.000 0.976 168 V CB 1.479 32.838 31.823 -0.773 0.000 0.993 168 V HN 0.180 nan 8.190 nan 0.000 0.475 169 K N 2.713 122.877 120.400 -0.394 0.000 2.402 169 K HA 0.249 4.650 4.320 0.136 0.000 0.204 169 K C -0.216 175.927 176.600 -0.761 0.000 1.056 169 K CA 0.091 56.124 56.287 -0.424 0.000 1.069 169 K CB 0.465 32.754 32.500 -0.353 0.000 0.888 169 K HN 0.775 nan 8.250 nan 0.000 0.546 170 H N -0.856 117.795 119.070 -0.697 0.000 2.991 170 H HA 0.296 4.934 4.556 0.136 0.000 0.304 170 H C -1.230 173.621 175.328 -0.796 0.000 1.040 170 H CA -0.553 55.064 56.048 -0.718 0.000 1.410 170 H CB 0.452 29.445 29.762 -1.281 0.000 1.529 170 H HN -0.045 nan 8.280 nan 0.000 0.509 171 W N 2.826 123.896 121.300 -0.383 0.000 2.647 171 W HA 0.636 5.376 4.660 0.133 0.000 0.353 171 W C -0.841 175.378 176.519 -0.500 0.000 1.080 171 W CA -0.731 56.404 57.345 -0.350 0.000 1.208 171 W CB 1.249 30.548 29.460 -0.268 0.000 1.396 171 W HN 0.314 nan 8.180 nan 0.000 0.573 172 F N 0.281 120.385 119.950 0.255 0.000 2.565 172 F HA 0.305 4.915 4.527 0.138 0.000 0.313 172 F C 1.274 177.136 175.800 0.103 0.000 1.091 172 F CA -0.829 57.272 58.000 0.168 0.000 0.915 172 F CB 1.966 41.020 39.000 0.090 0.000 1.208 172 F HN 0.402 nan 8.300 nan 0.000 0.453 173 T N -1.082 113.608 114.554 0.227 0.000 2.739 173 T HA 0.186 4.618 4.350 0.136 0.000 0.246 173 T C 0.331 174.863 174.700 -0.280 0.000 1.058 173 T CA 0.862 62.931 62.100 -0.052 0.000 1.184 173 T CB -0.238 68.539 68.868 -0.152 0.000 0.887 173 T HN 0.236 nan 8.240 nan 0.000 0.408 174 F N 1.523 121.548 119.950 0.125 0.000 2.523 174 F HA 0.605 5.211 4.527 0.132 0.000 0.329 174 F C 0.111 175.798 175.800 -0.189 0.000 1.061 174 F CA -1.437 56.524 58.000 -0.065 0.000 0.967 174 F CB 1.398 40.158 39.000 -0.399 0.000 1.218 174 F HN 0.136 nan 8.300 nan 0.000 0.480 175 N N 0.938 119.588 118.700 -0.084 0.000 2.479 175 N HA 0.220 5.042 4.740 0.136 0.000 0.261 175 N C -1.426 173.818 175.510 -0.443 0.000 0.979 175 N CA -0.301 52.505 53.050 -0.408 0.000 0.930 175 N CB 0.600 38.568 38.487 -0.865 0.000 1.172 175 N HN 0.598 nan 8.380 nan 0.000 0.499 176 Q N 1.760 121.307 119.800 -0.422 0.000 2.453 176 Q HA -0.142 4.280 4.340 0.136 0.000 0.330 176 Q C -1.701 173.975 176.000 -0.540 0.000 1.417 176 Q CA 0.281 55.848 55.803 -0.393 0.000 0.902 176 Q CB -0.760 27.841 28.738 -0.228 0.000 1.154 176 Q HN 0.673 nan 8.270 nan 0.000 0.395 177 P HA -0.231 nan 4.420 nan 0.000 0.219 177 P C 1.071 177.895 177.300 -0.793 0.000 1.146 177 P CA 1.088 63.396 63.100 -1.321 0.000 0.808 177 P CB -0.009 30.628 31.700 -1.773 0.000 0.779 178 R N -0.201 119.891 120.500 -0.681 0.000 2.091 178 R HA -0.105 4.317 4.340 0.136 0.000 0.238 178 R C 2.159 178.384 176.300 -0.126 0.000 1.136 178 R CA 1.281 57.255 56.100 -0.210 0.000 0.959 178 R CB -0.387 29.935 30.300 0.037 0.000 0.856 178 R HN 0.092 nan 8.270 nan 0.000 0.437 179 I N 0.315 120.765 120.570 -0.199 0.000 2.406 179 I HA -0.166 4.086 4.170 0.136 0.000 0.249 179 I C 2.343 178.305 176.117 -0.259 0.000 1.122 179 I CA 0.791 61.974 61.300 -0.195 0.000 1.431 179 I CB -0.835 37.036 38.000 -0.215 0.000 1.087 179 I HN 0.021 nan 8.210 nan 0.000 0.424 180 V N 1.616 121.353 119.914 -0.295 0.000 2.287 180 V HA -0.279 3.922 4.120 0.136 0.000 0.248 180 V C 2.854 178.968 176.094 0.034 0.000 1.053 180 V CA 2.013 64.207 62.300 -0.177 0.000 1.027 180 V CB -1.179 30.599 31.823 -0.075 0.000 0.646 180 V HN 0.447 nan 8.190 nan 0.000 0.447 181 A N -0.391 122.420 122.820 -0.015 0.000 1.873 181 A HA -0.166 4.236 4.320 0.136 0.000 0.215 181 A C 2.161 179.790 177.584 0.076 0.000 1.186 181 A CA 2.043 54.109 52.037 0.048 0.000 0.616 181 A CB -0.568 18.388 19.000 -0.074 0.000 0.823 181 A HN 0.446 nan 8.150 nan 0.000 0.442 182 L N -0.245 120.992 121.223 0.023 0.000 1.976 182 L HA -0.101 4.320 4.340 0.136 0.000 0.209 182 L C 2.293 179.176 176.870 0.021 0.000 1.071 182 L CA 1.909 56.791 54.840 0.069 0.000 0.746 182 L CB -0.379 41.756 42.059 0.127 0.000 0.890 182 L HN 0.396 nan 8.230 nan 0.000 0.432 183 L N -1.273 119.913 121.223 -0.060 0.000 2.209 183 L HA 0.054 4.475 4.340 0.136 0.000 0.207 183 L C 2.429 179.208 176.870 -0.151 0.000 1.094 183 L CA 0.869 55.639 54.840 -0.117 0.000 0.790 183 L CB -1.146 40.798 42.059 -0.192 0.000 0.932 183 L HN 0.444 nan 8.230 nan 0.000 0.447 184 G N -1.278 107.432 108.800 -0.149 0.000 2.464 184 G HA2 -0.193 3.849 3.960 0.136 0.000 0.217 184 G HA3 -0.193 3.849 3.960 0.136 0.000 0.217 184 G C 1.026 175.643 174.900 -0.472 0.000 1.138 184 G CA 0.499 45.411 45.100 -0.314 0.000 0.793 184 G HN 0.368 nan 8.290 nan 0.000 0.539 185 Y N -1.645 118.624 120.300 -0.050 0.000 2.476 185 Y HA 0.236 4.867 4.550 0.135 0.000 0.261 185 Y C 1.658 177.549 175.900 -0.014 0.000 1.077 185 Y CA -0.095 57.990 58.100 -0.024 0.000 1.240 185 Y CB 0.758 39.211 38.460 -0.012 0.000 1.317 185 Y HN 0.150 nan 8.280 nan 0.000 0.540 186 D N 0.078 120.546 120.400 0.114 0.000 2.735 186 D HA -0.047 4.674 4.640 0.136 0.000 0.267 186 D C 1.594 177.916 176.300 0.036 0.000 1.081 186 D CA 1.292 55.343 54.000 0.086 0.000 0.980 186 D CB 0.199 41.077 40.800 0.130 0.000 1.129 186 D HN 0.241 nan 8.370 nan 0.000 0.459 187 Q N -0.369 119.438 119.800 0.012 0.000 2.269 187 Q HA 0.197 4.619 4.340 0.136 0.000 0.201 187 Q C 0.978 176.961 176.000 -0.029 0.000 0.946 187 Q CA 0.769 56.564 55.803 -0.013 0.000 0.877 187 Q CB 0.412 29.137 28.738 -0.022 0.000 0.963 187 Q HN 0.477 nan 8.270 nan 0.000 0.472 188 G N 1.500 110.266 108.800 -0.057 0.000 2.221 188 G HA2 -0.298 3.743 3.960 0.136 0.000 0.265 188 G HA3 -0.298 3.743 3.960 0.136 0.000 0.265 188 G C 0.672 175.534 174.900 -0.063 0.000 1.041 188 G CA 0.803 45.850 45.100 -0.088 0.000 0.807 188 G HN 0.470 nan 8.290 nan 0.000 0.502 189 T N -3.770 110.746 114.554 -0.063 0.000 3.040 189 T HA 0.332 4.764 4.350 0.136 0.000 0.250 189 T C 0.725 175.382 174.700 -0.072 0.000 1.058 189 T CA 0.601 62.697 62.100 -0.007 0.000 0.988 189 T CB 0.616 69.492 68.868 0.014 0.000 0.993 189 T HN 0.257 nan 8.240 nan 0.000 0.519 190 N N 2.046 120.577 118.700 -0.282 0.000 2.402 190 N HA 0.541 5.362 4.740 0.136 0.000 0.294 190 N C -3.048 171.990 175.510 -0.786 0.000 1.203 190 N CA -2.150 50.495 53.050 -0.675 0.000 0.838 190 N CB 1.694 39.888 38.487 -0.489 0.000 1.306 190 N HN 0.019 nan 8.380 nan 0.000 0.510 191 P HA 0.116 nan 4.420 nan 0.000 0.268 191 P C -2.118 174.899 177.300 -0.473 0.000 1.205 191 P CA -0.776 61.888 63.100 -0.727 0.000 0.771 191 P CB 0.281 31.472 31.700 -0.848 0.000 0.858 192 P HA 0.050 nan 4.420 nan 0.000 0.255 192 P C -0.206 176.937 177.300 -0.261 0.000 1.357 192 P CA -0.006 62.914 63.100 -0.300 0.000 0.839 192 P CB -0.088 31.451 31.700 -0.269 0.000 1.356 193 K N -0.248 119.978 120.400 -0.290 0.000 3.125 193 K HA -0.149 4.253 4.320 0.136 0.000 0.268 193 K C -0.165 176.335 176.600 -0.166 0.000 1.078 193 K CA 0.430 56.620 56.287 -0.161 0.000 0.775 193 K CB -1.436 31.049 32.500 -0.025 0.000 1.253 193 K HN 0.404 nan 8.250 nan 0.000 0.486 194 R N 0.069 120.409 120.500 -0.267 0.000 2.474 194 R HA 0.639 5.060 4.340 0.136 0.000 0.295 194 R C 0.130 176.379 176.300 -0.085 0.000 0.980 194 R CA -0.116 55.882 56.100 -0.171 0.000 0.934 194 R CB 1.441 31.622 30.300 -0.197 0.000 1.101 194 R HN 0.518 nan 8.270 nan 0.000 0.469 195 C N -1.354 117.932 119.300 -0.023 0.000 3.216 195 C HA 0.299 4.840 4.460 0.136 0.000 0.346 195 C C 1.598 176.598 174.990 0.015 0.000 1.384 195 C CA -0.786 58.237 59.018 0.008 0.000 1.208 195 C CB 1.174 28.911 27.740 -0.006 0.000 1.483 195 C HN 0.806 nan 8.230 nan 0.000 0.453 196 T N 1.068 115.636 114.554 0.022 0.000 2.684 196 T HA -0.178 4.253 4.350 0.136 0.000 0.267 196 T C 1.582 176.287 174.700 0.009 0.000 1.036 196 T CA 2.335 64.447 62.100 0.020 0.000 1.148 196 T CB -0.383 68.497 68.868 0.021 0.000 0.863 196 T HN 0.924 nan 8.240 nan 0.000 0.436 197 K N 0.348 120.750 120.400 0.003 0.000 2.459 197 K HA 0.119 4.521 4.320 0.136 0.000 0.193 197 K C 0.390 176.987 176.600 -0.006 0.000 1.030 197 K CA 0.103 56.389 56.287 -0.002 0.000 1.026 197 K CB -0.374 32.123 32.500 -0.004 0.000 0.809 197 K HN 0.229 nan 8.250 nan 0.000 0.504 198 C N 1.537 120.832 119.300 -0.009 0.000 2.605 198 C HA 0.349 4.891 4.460 0.136 0.000 0.404 198 C C 2.017 176.997 174.990 -0.017 0.000 1.284 198 C CA -0.267 58.740 59.018 -0.017 0.000 2.199 198 C CB 0.906 28.629 27.740 -0.028 0.000 2.647 198 C HN 0.623 nan 8.230 nan 0.000 0.604 199 A N 2.363 125.171 122.820 -0.020 0.000 1.972 199 A HA 0.012 4.414 4.320 0.136 0.000 0.219 199 A C 2.163 179.734 177.584 -0.022 0.000 1.169 199 A CA 1.951 53.975 52.037 -0.020 0.000 0.635 199 A CB -0.636 18.350 19.000 -0.023 0.000 0.810 199 A HN 1.120 nan 8.150 nan 0.000 0.446 200 A N -1.471 121.331 122.820 -0.029 0.000 2.168 200 A HA 0.428 4.829 4.320 0.136 0.000 0.215 200 A C 1.530 179.100 177.584 -0.024 0.000 1.152 200 A CA 1.495 53.512 52.037 -0.033 0.000 0.716 200 A CB -1.086 17.883 19.000 -0.052 0.000 0.794 200 A HN 2.146 nan 8.150 nan 0.000 0.465 201 G N -3.068 105.722 108.800 -0.016 0.000 2.631 201 G HA2 0.490 4.532 3.960 0.136 0.000 0.504 201 G HA3 0.490 4.532 3.960 0.136 0.000 0.504 201 G C 0.449 175.351 174.900 0.004 0.000 1.306 201 G CA -0.126 44.972 45.100 -0.002 0.000 0.897 201 G HN 2.460 nan 8.290 nan 0.000 0.520 202 G N -0.879 107.937 108.800 0.027 0.000 2.334 202 G HA2 0.510 4.552 3.960 0.136 0.000 0.315 202 G HA3 0.510 4.552 3.960 0.136 0.000 0.315 202 G C -1.098 173.836 174.900 0.057 0.000 1.284 202 G CA 0.448 45.581 45.100 0.055 0.000 0.985 202 G HN 2.472 nan 8.290 nan 0.000 0.504 203 N N -0.805 117.943 118.700 0.080 0.000 2.812 203 N HA 0.350 5.172 4.740 0.136 0.000 0.262 203 N C 0.742 176.308 175.510 0.092 0.000 1.241 203 N CA 0.252 53.346 53.050 0.073 0.000 0.854 203 N CB 1.341 39.869 38.487 0.069 0.000 1.506 203 N HN 0.475 nan 8.380 nan 0.000 0.576 204 S N 1.105 116.853 115.700 0.079 0.000 2.474 204 S HA -0.042 4.510 4.470 0.136 0.000 0.235 204 S C 1.648 176.314 174.600 0.110 0.000 0.997 204 S CA 1.139 59.391 58.200 0.086 0.000 0.949 204 S CB 0.148 63.383 63.200 0.059 0.000 0.766 204 S HN 0.683 nan 8.310 nan 0.000 0.517 205 A N 1.225 124.118 122.820 0.122 0.000 2.081 205 A HA 0.054 4.456 4.320 0.136 0.000 0.214 205 A C 2.231 179.979 177.584 0.273 0.000 1.158 205 A CA 1.397 53.545 52.037 0.185 0.000 0.724 205 A CB -0.432 18.645 19.000 0.129 0.000 0.826 205 A HN 0.585 nan 8.150 nan 0.000 0.463 206 T N -4.013 110.660 114.554 0.199 0.000 3.056 206 T HA 0.138 4.570 4.350 0.136 0.000 0.243 206 T C 1.529 176.332 174.700 0.173 0.000 0.995 206 T CA 0.676 62.903 62.100 0.212 0.000 1.091 206 T CB -0.210 68.726 68.868 0.113 0.000 0.990 206 T HN 0.371 nan 8.240 nan 0.000 0.464 207 E N 2.218 122.483 120.200 0.108 0.000 2.106 207 E HA -0.018 4.414 4.350 0.136 0.000 0.192 207 E C -0.725 175.842 176.600 -0.054 0.000 0.984 207 E CA 1.212 57.642 56.400 0.050 0.000 0.806 207 E CB -0.954 28.838 29.700 0.152 0.000 0.750 207 E HN 0.456 nan 8.360 nan 0.000 0.458 208 P HA -0.164 nan 4.420 nan 0.000 0.218 208 P C 0.666 177.913 177.300 -0.088 0.000 1.148 208 P CA 1.235 64.252 63.100 -0.139 0.000 0.822 208 P CB -0.073 31.459 31.700 -0.279 0.000 0.784 209 Y N -1.170 119.227 120.300 0.161 0.000 2.263 209 Y HA -0.047 4.586 4.550 0.138 0.000 0.292 209 Y C 2.322 178.261 175.900 0.064 0.000 1.130 209 Y CA 0.637 58.846 58.100 0.182 0.000 1.179 209 Y CB -1.331 37.149 38.460 0.033 0.000 0.998 209 Y HN -0.124 nan 8.280 nan 0.000 0.532 210 I N -0.985 119.654 120.570 0.114 0.000 2.127 210 I HA -0.291 3.960 4.170 0.136 0.000 0.241 210 I C 2.205 178.303 176.117 -0.031 0.000 1.075 210 I CA 1.174 62.486 61.300 0.021 0.000 1.334 210 I CB -0.661 37.324 38.000 -0.025 0.000 1.040 210 I HN -0.001 nan 8.210 nan 0.000 0.405 211 V N 0.994 120.805 119.914 -0.172 0.000 2.287 211 V HA -0.338 3.864 4.120 0.136 0.000 0.248 211 V C 2.692 178.684 176.094 -0.170 0.000 1.053 211 V CA 2.158 64.278 62.300 -0.300 0.000 1.027 211 V CB -1.071 30.414 31.823 -0.564 0.000 0.646 211 V HN 0.527 nan 8.190 nan 0.000 0.447 212 A N -0.930 121.836 122.820 -0.090 0.000 1.933 212 A HA -0.291 4.110 4.320 0.136 0.000 0.218 212 A C 2.083 179.680 177.584 0.022 0.000 1.175 212 A CA 2.239 54.194 52.037 -0.135 0.000 0.628 212 A CB -0.830 17.721 19.000 -0.748 0.000 0.814 212 A HN 0.723 nan 8.150 nan 0.000 0.444 213 H N 0.403 119.476 119.070 0.005 0.000 2.353 213 H HA -0.075 4.562 4.556 0.136 0.000 0.300 213 H C 1.987 177.337 175.328 0.036 0.000 1.090 213 H CA 2.014 58.098 56.048 0.060 0.000 1.327 213 H CB -0.009 29.750 29.762 -0.005 0.000 1.383 213 H HN 0.413 nan 8.280 nan 0.000 0.508 214 N N -0.231 118.486 118.700 0.028 0.000 2.188 214 N HA -0.135 4.686 4.740 0.136 0.000 0.184 214 N C 1.777 177.197 175.510 -0.151 0.000 1.018 214 N CA 0.985 54.012 53.050 -0.038 0.000 0.858 214 N CB -0.488 37.986 38.487 -0.022 0.000 0.989 214 N HN 0.355 nan 8.380 nan 0.000 0.426 215 F N 1.277 121.014 119.950 -0.355 0.000 2.095 215 F HA -0.121 4.487 4.527 0.135 0.000 0.298 215 F C 2.249 177.849 175.800 -0.333 0.000 1.104 215 F CA 0.701 58.228 58.000 -0.789 0.000 1.232 215 F CB -0.252 38.115 39.000 -1.055 0.000 0.987 215 F HN -0.025 nan 8.300 nan 0.000 0.475 216 L N -0.424 120.835 121.223 0.061 0.000 2.017 216 L HA -0.243 4.179 4.340 0.136 0.000 0.208 216 L C 2.308 179.270 176.870 0.152 0.000 1.073 216 L CA 1.135 56.050 54.840 0.124 0.000 0.745 216 L CB -0.653 41.497 42.059 0.152 0.000 0.894 216 L HN 0.180 nan 8.230 nan 0.000 0.432 217 L N -1.241 120.041 121.223 0.099 0.000 2.093 217 L HA -0.168 4.254 4.340 0.136 0.000 0.208 217 L C 2.641 179.613 176.870 0.170 0.000 1.085 217 L CA 0.926 55.833 54.840 0.112 0.000 0.755 217 L CB -0.416 41.680 42.059 0.062 0.000 0.904 217 L HN 0.209 nan 8.230 nan 0.000 0.435 218 S N -1.440 114.393 115.700 0.223 0.000 2.371 218 S HA -0.218 4.334 4.470 0.136 0.000 0.224 218 S C 1.852 176.729 174.600 0.462 0.000 1.029 218 S CA 1.140 59.561 58.200 0.368 0.000 0.978 218 S CB -0.370 63.103 63.200 0.456 0.000 0.833 218 S HN 0.524 nan 8.310 nan 0.000 0.466 219 H N 2.159 121.493 119.070 0.440 0.000 2.289 219 H HA -0.088 4.549 4.556 0.135 0.000 0.296 219 H C 2.095 177.540 175.328 0.195 0.000 1.091 219 H CA 1.979 58.234 56.048 0.346 0.000 1.274 219 H CB -0.596 29.344 29.762 0.296 0.000 1.364 219 H HN 0.309 nan 8.280 nan 0.000 0.490 220 A N 0.792 123.686 122.820 0.123 0.000 1.902 220 A HA -0.070 4.332 4.320 0.136 0.000 0.217 220 A C 2.640 180.223 177.584 -0.002 0.000 1.181 220 A CA 1.812 53.862 52.037 0.022 0.000 0.623 220 A CB -1.381 17.650 19.000 0.053 0.000 0.818 220 A HN 0.669 nan 8.150 nan 0.000 0.443 221 A N -0.171 122.691 122.820 0.070 0.000 1.902 221 A HA 0.162 4.564 4.320 0.136 0.000 0.217 221 A C 2.499 180.121 177.584 0.063 0.000 1.181 221 A CA 2.102 54.184 52.037 0.075 0.000 0.623 221 A CB -0.976 18.095 19.000 0.119 0.000 0.818 221 A HN 1.039 nan 8.150 nan 0.000 0.443 222 A N -0.690 122.187 122.820 0.094 0.000 1.898 222 A HA 0.047 4.448 4.320 0.136 0.000 0.216 222 A C 2.222 179.835 177.584 0.049 0.000 1.181 222 A CA 1.682 53.758 52.037 0.066 0.000 0.620 222 A CB -0.843 18.206 19.000 0.081 0.000 0.819 222 A HN 0.364 nan 8.150 nan 0.000 0.442 223 V N -0.088 119.763 119.914 -0.105 0.000 2.358 223 V HA -0.227 3.974 4.120 0.136 0.000 0.246 223 V C 3.061 179.123 176.094 -0.053 0.000 1.047 223 V CA 1.820 64.035 62.300 -0.142 0.000 1.035 223 V CB -1.208 30.442 31.823 -0.288 0.000 0.658 223 V HN 0.605 nan 8.190 nan 0.000 0.452 224 A N 0.479 123.273 122.820 -0.043 0.000 1.908 224 A HA -0.297 4.104 4.320 0.136 0.000 0.218 224 A C 2.297 179.867 177.584 -0.023 0.000 1.181 224 A CA 2.378 54.396 52.037 -0.032 0.000 0.627 224 A CB -0.540 18.447 19.000 -0.022 0.000 0.818 224 A HN 0.487 nan 8.150 nan 0.000 0.445 225 R N -1.371 119.142 120.500 0.020 0.000 2.073 225 R HA -0.165 4.257 4.340 0.136 0.000 0.234 225 R C 1.938 178.267 176.300 0.048 0.000 1.134 225 R CA 2.095 58.225 56.100 0.050 0.000 0.952 225 R CB -1.172 29.202 30.300 0.123 0.000 0.850 225 R HN 0.558 nan 8.270 nan 0.000 0.433 226 Y N 0.994 121.227 120.300 -0.111 0.000 2.081 226 Y HA -0.233 4.400 4.550 0.138 0.000 0.280 226 Y C 2.057 177.809 175.900 -0.248 0.000 1.163 226 Y CA 2.370 60.241 58.100 -0.382 0.000 1.135 226 Y CB -0.145 37.786 38.460 -0.880 0.000 0.970 226 Y HN 0.051 nan 8.280 nan 0.000 0.498 227 R N -0.961 119.441 120.500 -0.163 0.000 2.092 227 R HA -0.116 4.305 4.340 0.136 0.000 0.231 227 R C 2.278 178.446 176.300 -0.220 0.000 1.119 227 R CA 1.947 57.931 56.100 -0.193 0.000 0.970 227 R CB -0.719 29.529 30.300 -0.087 0.000 0.864 227 R HN 0.529 nan 8.270 nan 0.000 0.440 228 T N -1.429 113.017 114.554 -0.181 0.000 2.985 228 T HA -0.012 4.420 4.350 0.136 0.000 0.266 228 T C 1.822 176.372 174.700 -0.250 0.000 1.076 228 T CA 0.845 62.840 62.100 -0.175 0.000 1.135 228 T CB 0.201 68.996 68.868 -0.122 0.000 0.890 228 T HN 0.160 nan 8.240 nan 0.000 0.480 229 K N -1.024 119.168 120.400 -0.347 0.000 2.306 229 K HA 0.222 4.624 4.320 0.136 0.000 0.200 229 K C 1.374 177.522 176.600 -0.753 0.000 1.083 229 K CA 0.028 55.981 56.287 -0.556 0.000 0.959 229 K CB 0.365 32.453 32.500 -0.686 0.000 0.994 229 K HN 0.328 nan 8.250 nan 0.000 0.492 230 Y N 0.598 120.622 120.300 -0.459 0.000 2.522 230 Y HA 0.115 4.748 4.550 0.138 0.000 0.277 230 Y C 2.329 177.807 175.900 -0.704 0.000 1.104 230 Y CA 0.142 57.900 58.100 -0.570 0.000 1.260 230 Y CB 0.034 38.109 38.460 -0.641 0.000 1.151 230 Y HN 0.089 nan 8.280 nan 0.000 0.539 231 Q N 1.472 120.795 119.800 -0.796 0.000 2.096 231 Q HA -0.208 4.214 4.340 0.136 0.000 0.204 231 Q C 2.231 178.067 176.000 -0.273 0.000 0.982 231 Q CA 1.797 57.235 55.803 -0.608 0.000 0.850 231 Q CB -0.264 28.212 28.738 -0.437 0.000 0.901 231 Q HN 0.471 nan 8.270 nan 0.000 0.422 232 A N 0.948 123.628 122.820 -0.233 0.000 1.892 232 A HA -0.149 4.253 4.320 0.136 0.000 0.218 232 A C 2.339 179.856 177.584 -0.112 0.000 1.188 232 A CA 2.538 54.487 52.037 -0.148 0.000 0.631 232 A CB -0.987 17.929 19.000 -0.141 0.000 0.822 232 A HN 0.566 nan 8.150 nan 0.000 0.447 233 A N -1.451 121.299 122.820 -0.116 0.000 1.898 233 A HA -0.078 4.324 4.320 0.136 0.000 0.214 233 A C 2.129 179.689 177.584 -0.040 0.000 1.183 233 A CA 1.482 53.479 52.037 -0.067 0.000 0.622 233 A CB -0.366 18.602 19.000 -0.053 0.000 0.824 233 A HN 0.638 nan 8.150 nan 0.000 0.444 234 Q N -2.001 117.769 119.800 -0.050 0.000 2.204 234 Q HA -0.003 4.419 4.340 0.136 0.000 0.198 234 Q C -0.214 175.799 176.000 0.021 0.000 0.946 234 Q CA 0.413 56.224 55.803 0.013 0.000 0.859 234 Q CB 0.284 29.065 28.738 0.072 0.000 0.946 234 Q HN 0.514 nan 8.270 nan 0.000 0.474 235 Q N -0.810 118.983 119.800 -0.012 0.000 2.478 235 Q HA -0.150 4.272 4.340 0.136 0.000 0.286 235 Q C -0.096 175.912 176.000 0.014 0.000 1.299 235 Q CA 1.000 56.800 55.803 -0.004 0.000 0.826 235 Q CB -2.083 26.643 28.738 -0.019 0.000 1.199 235 Q HN 0.489 nan 8.270 nan 0.000 0.451 236 G N -0.298 108.574 108.800 0.120 0.000 2.795 236 G HA2 0.711 4.753 3.960 0.136 0.000 0.267 236 G HA3 0.711 4.753 3.960 0.136 0.000 0.267 236 G C -0.450 174.443 174.900 -0.011 0.000 1.362 236 G CA -0.621 44.489 45.100 0.017 0.000 1.048 236 G HN 0.019 nan 8.290 nan 0.000 0.547 237 K N -1.399 118.873 120.400 -0.213 0.000 2.477 237 K HA 0.621 5.023 4.320 0.136 0.000 0.255 237 K C -1.608 174.719 176.600 -0.455 0.000 0.952 237 K CA -0.639 55.455 56.287 -0.322 0.000 0.826 237 K CB 3.015 35.358 32.500 -0.261 0.000 1.331 237 K HN 0.235 nan 8.250 nan 0.000 0.437 238 V N 1.310 120.874 119.914 -0.583 0.000 2.623 238 V HA 0.612 4.814 4.120 0.136 0.000 0.304 238 V C 0.036 175.827 176.094 -0.504 0.000 1.054 238 V CA -0.705 61.310 62.300 -0.474 0.000 0.882 238 V CB 1.657 33.183 31.823 -0.494 0.000 1.002 238 V HN 0.992 nan 8.190 nan 0.000 0.424 239 G N 3.017 111.586 108.800 -0.385 0.000 3.209 239 G HA2 0.892 4.934 3.960 0.136 0.000 0.236 239 G HA3 0.892 4.934 3.960 0.136 0.000 0.236 239 G C -1.359 173.758 174.900 0.363 0.000 1.329 239 G CA -0.677 44.393 45.100 -0.049 0.000 1.015 239 G HN 0.693 nan 8.290 nan 0.000 0.571 240 I N -1.071 119.742 120.570 0.405 0.000 2.913 240 I HA 0.562 4.814 4.170 0.136 0.000 0.302 240 I C -1.352 174.854 176.117 0.148 0.000 1.246 240 I CA -0.942 60.488 61.300 0.218 0.000 1.010 240 I CB 2.415 40.305 38.000 -0.184 0.000 1.259 240 I HN 0.276 nan 8.210 nan 0.000 0.434 241 V N 7.236 127.114 119.914 -0.060 0.000 2.384 241 V HA 0.489 4.691 4.120 0.136 0.000 0.287 241 V C -0.372 175.580 176.094 -0.236 0.000 1.020 241 V CA -0.417 61.748 62.300 -0.225 0.000 0.850 241 V CB 1.405 32.969 31.823 -0.430 0.000 0.987 241 V HN 0.434 nan 8.190 nan 0.000 0.436 242 L N 4.998 126.123 121.223 -0.164 0.000 2.365 242 L HA 0.591 5.012 4.340 0.136 0.000 0.273 242 L C -0.200 176.674 176.870 0.007 0.000 1.000 242 L CA -0.841 53.906 54.840 -0.154 0.000 0.819 242 L CB 2.102 44.090 42.059 -0.117 0.000 1.284 242 L HN 0.661 nan 8.230 nan 0.000 0.418 243 D N 1.590 122.025 120.400 0.058 0.000 2.345 243 D HA 0.224 4.946 4.640 0.136 0.000 0.247 243 D C -1.024 175.584 176.300 0.513 0.000 1.108 243 D CA -0.075 54.076 54.000 0.251 0.000 0.894 243 D CB 2.344 43.283 40.800 0.232 0.000 1.203 243 D HN 0.202 nan 8.370 nan 0.000 0.430 244 F N 1.893 121.984 119.950 0.235 0.000 2.831 244 F HA 0.275 4.883 4.527 0.134 0.000 0.346 244 F C -1.563 174.235 175.800 -0.002 0.000 1.224 244 F CA -1.290 56.757 58.000 0.078 0.000 1.048 244 F CB 0.953 40.045 39.000 0.152 0.000 1.339 244 F HN 0.179 nan 8.300 nan 0.000 0.514 245 N N 4.463 123.025 118.700 -0.231 0.000 2.487 245 N HA 0.143 4.964 4.740 0.136 0.000 0.292 245 N C -0.601 174.442 175.510 -0.778 0.000 1.108 245 N CA -0.329 52.515 53.050 -0.344 0.000 0.956 245 N CB 1.763 40.193 38.487 -0.095 0.000 1.176 245 N HN 0.747 nan 8.380 nan 0.000 0.484 246 W N 2.437 123.246 121.300 -0.817 0.000 2.202 246 W HA 0.202 4.943 4.660 0.134 0.000 0.332 246 W C -1.151 174.922 176.519 -0.743 0.000 1.263 246 W CA -0.182 56.701 57.345 -0.770 0.000 1.223 246 W CB 0.453 29.614 29.460 -0.498 0.000 1.128 246 W HN 0.441 nan 8.180 nan 0.000 0.573 247 Y N 3.480 123.068 120.300 -1.186 0.000 2.338 247 Y HA 0.167 4.798 4.550 0.136 0.000 0.333 247 Y C -0.387 174.814 175.900 -1.164 0.000 0.968 247 Y CA -0.955 56.614 58.100 -0.886 0.000 1.123 247 Y CB 1.847 39.976 38.460 -0.552 0.000 1.165 247 Y HN 0.367 nan 8.280 nan 0.000 0.452 248 E N 2.290 122.265 120.200 -0.376 0.000 2.187 248 E HA 0.721 5.153 4.350 0.136 0.000 0.268 248 E C -0.919 175.770 176.600 0.148 0.000 0.896 248 E CA -0.727 55.682 56.400 0.016 0.000 0.766 248 E CB 1.332 31.300 29.700 0.445 0.000 1.142 248 E HN 0.702 nan 8.360 nan 0.000 0.408 249 A N 4.207 127.094 122.820 0.113 0.000 2.511 249 A HA 0.059 4.461 4.320 0.136 0.000 0.242 249 A C 0.867 178.535 177.584 0.140 0.000 1.069 249 A CA -0.164 51.924 52.037 0.085 0.000 0.763 249 A CB 0.162 19.195 19.000 0.055 0.000 1.001 249 A HN 0.873 nan 8.150 nan 0.000 0.498 250 L N 2.706 123.968 121.223 0.066 0.000 2.141 250 L HA 0.009 4.431 4.340 0.136 0.000 0.209 250 L C 1.249 178.065 176.870 -0.089 0.000 1.094 250 L CA 2.504 57.310 54.840 -0.057 0.000 0.763 250 L CB -0.416 41.594 42.059 -0.081 0.000 0.908 250 L HN 0.962 nan 8.230 nan 0.000 0.437 251 S N -2.958 112.722 115.700 -0.034 0.000 2.720 251 S HA 0.292 4.844 4.470 0.136 0.000 0.287 251 S C 0.182 174.782 174.600 -0.001 0.000 1.168 251 S CA -0.448 57.734 58.200 -0.029 0.000 0.832 251 S CB 0.796 63.974 63.200 -0.036 0.000 1.166 251 S HN 0.060 nan 8.310 nan 0.000 0.493 252 N N 1.353 120.054 118.700 0.001 0.000 2.370 252 N HA 0.137 4.959 4.740 0.136 0.000 0.198 252 N C 0.436 175.951 175.510 0.009 0.000 1.156 252 N CA 0.326 53.384 53.050 0.013 0.000 0.839 252 N CB -0.283 38.212 38.487 0.014 0.000 0.989 252 N HN 0.729 nan 8.380 nan 0.000 0.468 253 S N -1.941 113.760 115.700 0.001 0.000 2.566 253 S HA -0.001 4.550 4.470 0.136 0.000 0.280 253 S C 1.418 176.020 174.600 0.004 0.000 1.343 253 S CA -0.110 58.090 58.200 -0.000 0.000 1.036 253 S CB 0.789 63.985 63.200 -0.007 0.000 0.866 253 S HN 0.207 nan 8.310 nan 0.000 0.526 254 T N 1.663 116.220 114.554 0.004 0.000 2.720 254 T HA -0.170 4.262 4.350 0.136 0.000 0.268 254 T C 1.816 176.517 174.700 0.002 0.000 1.037 254 T CA 1.845 63.949 62.100 0.006 0.000 1.144 254 T CB -0.556 68.315 68.868 0.006 0.000 0.864 254 T HN 0.944 nan 8.240 nan 0.000 0.444 255 E N 1.189 121.387 120.200 -0.004 0.000 2.072 255 E HA -0.175 4.257 4.350 0.136 0.000 0.190 255 E C 1.448 178.038 176.600 -0.016 0.000 0.982 255 E CA 1.378 57.772 56.400 -0.010 0.000 0.803 255 E CB -0.227 29.466 29.700 -0.012 0.000 0.755 255 E HN 0.307 nan 8.360 nan 0.000 0.453 256 D N 0.810 121.201 120.400 -0.015 0.000 2.144 256 D HA -0.135 4.587 4.640 0.136 0.000 0.200 256 D C 2.106 178.397 176.300 -0.015 0.000 0.978 256 D CA 0.906 54.895 54.000 -0.019 0.000 0.833 256 D CB -0.197 40.594 40.800 -0.015 0.000 0.961 256 D HN 0.226 nan 8.370 nan 0.000 0.470 257 Q N 0.317 120.118 119.800 0.001 0.000 2.119 257 Q HA -0.006 4.415 4.340 0.136 0.000 0.201 257 Q C 2.187 178.188 176.000 0.002 0.000 0.972 257 Q CA 0.997 56.808 55.803 0.012 0.000 0.847 257 Q CB -0.290 28.466 28.738 0.031 0.000 0.903 257 Q HN 0.251 nan 8.270 nan 0.000 0.433 258 A N 1.048 123.866 122.820 -0.003 0.000 1.902 258 A HA -0.079 4.323 4.320 0.136 0.000 0.217 258 A C 2.313 179.880 177.584 -0.029 0.000 1.181 258 A CA 1.834 53.868 52.037 -0.005 0.000 0.623 258 A CB -0.573 18.426 19.000 -0.003 0.000 0.818 258 A HN 0.359 nan 8.150 nan 0.000 0.443 259 A N -0.157 122.634 122.820 -0.047 0.000 1.873 259 A HA 0.219 4.621 4.320 0.136 0.000 0.215 259 A C 2.522 180.026 177.584 -0.133 0.000 1.186 259 A CA 1.938 53.925 52.037 -0.083 0.000 0.616 259 A CB -1.078 17.871 19.000 -0.085 0.000 0.823 259 A HN 1.056 nan 8.150 nan 0.000 0.442 260 A N -0.825 121.923 122.820 -0.121 0.000 1.908 260 A HA -0.252 4.150 4.320 0.136 0.000 0.218 260 A C 2.165 179.641 177.584 -0.180 0.000 1.181 260 A CA 2.288 54.224 52.037 -0.169 0.000 0.627 260 A CB -0.538 18.385 19.000 -0.128 0.000 0.818 260 A HN 0.540 nan 8.150 nan 0.000 0.445 261 Q N -0.302 119.441 119.800 -0.094 0.000 2.119 261 Q HA -0.061 4.361 4.340 0.136 0.000 0.201 261 Q C 2.161 178.132 176.000 -0.049 0.000 0.972 261 Q CA 1.689 57.467 55.803 -0.042 0.000 0.847 261 Q CB -0.295 28.463 28.738 0.034 0.000 0.903 261 Q HN 0.643 nan 8.270 nan 0.000 0.433 262 R N -0.692 119.771 120.500 -0.061 0.000 2.096 262 R HA -0.057 4.365 4.340 0.136 0.000 0.235 262 R C 2.136 178.345 176.300 -0.151 0.000 1.127 262 R CA 1.096 57.182 56.100 -0.023 0.000 0.968 262 R CB -0.376 29.923 30.300 -0.002 0.000 0.861 262 R HN 0.357 nan 8.270 nan 0.000 0.440 263 A N 1.117 123.741 122.820 -0.327 0.000 1.877 263 A HA -0.191 4.210 4.320 0.136 0.000 0.216 263 A C 2.089 179.368 177.584 -0.507 0.000 1.186 263 A CA 1.290 52.911 52.037 -0.694 0.000 0.620 263 A CB -0.377 18.010 19.000 -1.021 0.000 0.822 263 A HN 0.246 nan 8.150 nan 0.000 0.443 264 R N -0.291 120.101 120.500 -0.181 0.000 2.083 264 R HA -0.137 4.284 4.340 0.136 0.000 0.237 264 R C 1.778 178.117 176.300 0.065 0.000 1.137 264 R CA 1.576 57.716 56.100 0.067 0.000 0.951 264 R CB -0.487 29.741 30.300 -0.120 0.000 0.851 264 R HN 0.485 nan 8.270 nan 0.000 0.434 265 D N 0.104 120.512 120.400 0.014 0.000 2.104 265 D HA -0.162 4.560 4.640 0.136 0.000 0.194 265 D C 1.692 177.913 176.300 -0.131 0.000 0.994 265 D CA 1.313 55.313 54.000 0.000 0.000 0.830 265 D CB -0.234 40.543 40.800 -0.040 0.000 0.959 265 D HN 0.130 nan 8.370 nan 0.000 0.452 266 F N -0.350 119.327 119.950 -0.455 0.000 2.407 266 F HA -0.053 4.555 4.527 0.135 0.000 0.299 266 F C 2.326 177.975 175.800 -0.252 0.000 1.097 266 F CA 0.866 58.464 58.000 -0.669 0.000 1.422 266 F CB -0.099 37.853 39.000 -1.747 0.000 1.067 266 F HN 0.112 nan 8.300 nan 0.000 0.539 267 H N -1.356 117.682 119.070 -0.053 0.000 2.300 267 H HA 0.008 4.645 4.556 0.135 0.000 0.312 267 H C 1.975 177.560 175.328 0.428 0.000 1.057 267 H CA 1.447 57.721 56.048 0.376 0.000 1.380 267 H CB 0.051 30.142 29.762 0.548 0.000 1.424 267 H HN 0.074 nan 8.280 nan 0.000 0.534 268 I N 0.030 120.861 120.570 0.436 0.000 2.927 268 I HA 0.186 4.438 4.170 0.136 0.000 0.268 268 I C 2.348 178.566 176.117 0.168 0.000 1.153 268 I CA 1.118 62.523 61.300 0.175 0.000 1.459 268 I CB -0.360 37.316 38.000 -0.540 0.000 1.149 268 I HN 0.396 nan 8.210 nan 0.000 0.443 269 G N 0.024 108.939 108.800 0.192 0.000 2.450 269 G HA2 -0.317 3.724 3.960 0.136 0.000 0.220 269 G HA3 -0.317 3.724 3.960 0.136 0.000 0.220 269 G C 1.486 176.516 174.900 0.216 0.000 1.130 269 G CA 0.717 45.949 45.100 0.220 0.000 0.760 269 G HN 0.497 nan 8.290 nan 0.000 0.557 270 W N 1.028 122.311 121.300 -0.029 0.000 2.290 270 W HA -0.184 4.558 4.660 0.136 0.000 0.311 270 W C 1.960 178.304 176.519 -0.292 0.000 1.238 270 W CA 1.397 58.649 57.345 -0.155 0.000 1.255 270 W CB -0.617 28.687 29.460 -0.260 0.000 1.145 270 W HN 0.400 nan 8.180 nan 0.000 0.506 271 Y N -2.058 118.329 120.300 0.146 0.000 2.500 271 Y HA 0.104 4.738 4.550 0.139 0.000 0.284 271 Y C 2.489 178.308 175.900 -0.136 0.000 1.118 271 Y CA 0.651 58.707 58.100 -0.073 0.000 1.241 271 Y CB -0.840 37.508 38.460 -0.188 0.000 1.171 271 Y HN -0.251 nan 8.280 nan 0.000 0.540 272 L N -0.225 120.965 121.223 -0.055 0.000 2.131 272 L HA -0.152 4.269 4.340 0.136 0.000 0.206 272 L C 1.711 178.392 176.870 -0.315 0.000 1.087 272 L CA 1.095 55.737 54.840 -0.330 0.000 0.767 272 L CB -0.263 41.346 42.059 -0.750 0.000 0.917 272 L HN 0.292 nan 8.230 nan 0.000 0.441 273 D N 0.075 120.416 120.400 -0.098 0.000 2.104 273 D HA -0.149 4.573 4.640 0.136 0.000 0.194 273 D C -0.550 175.590 176.300 -0.266 0.000 0.994 273 D CA 1.475 55.441 54.000 -0.056 0.000 0.830 273 D CB -1.077 39.747 40.800 0.039 0.000 0.959 273 D HN 0.262 nan 8.370 nan 0.000 0.452 274 P HA -0.098 nan 4.420 nan 0.000 0.215 274 P C 1.849 178.949 177.300 -0.332 0.000 1.157 274 P CA 0.843 63.703 63.100 -0.400 0.000 0.868 274 P CB -0.075 31.355 31.700 -0.449 0.000 0.788 275 L N -1.596 119.484 121.223 -0.240 0.000 2.093 275 L HA -0.128 4.294 4.340 0.136 0.000 0.208 275 L C 2.213 178.990 176.870 -0.154 0.000 1.085 275 L CA 1.163 55.891 54.840 -0.187 0.000 0.755 275 L CB -0.580 41.377 42.059 -0.170 0.000 0.904 275 L HN -0.030 nan 8.230 nan 0.000 0.435 276 I N -0.883 119.593 120.570 -0.155 0.000 2.628 276 I HA -0.052 4.200 4.170 0.136 0.000 0.255 276 I C 1.451 177.530 176.117 -0.063 0.000 1.119 276 I CA 0.991 62.247 61.300 -0.073 0.000 1.448 276 I CB -0.655 37.347 38.000 0.004 0.000 1.133 276 I HN 0.301 nan 8.210 nan 0.000 0.438 277 N N 0.406 119.027 118.700 -0.132 0.000 2.227 277 N HA 0.112 4.934 4.740 0.136 0.000 0.196 277 N C 1.317 176.703 175.510 -0.206 0.000 1.142 277 N CA 0.917 53.873 53.050 -0.157 0.000 0.887 277 N CB 1.095 39.438 38.487 -0.240 0.000 1.022 277 N HN 0.374 nan 8.380 nan 0.000 0.500 278 G N 1.432 110.063 108.800 -0.280 0.000 2.160 278 G HA2 -0.259 3.783 3.960 0.136 0.000 0.251 278 G HA3 -0.259 3.783 3.960 0.136 0.000 0.251 278 G C -0.297 174.486 174.900 -0.195 0.000 1.008 278 G CA 1.041 45.983 45.100 -0.265 0.000 0.724 278 G HN 0.724 nan 8.290 nan 0.000 0.514 279 H N -3.575 115.417 119.070 -0.130 0.000 3.017 279 H HA 0.692 5.330 4.556 0.137 0.000 0.346 279 H C -0.572 174.758 175.328 0.004 0.000 1.286 279 H CA -1.697 54.328 56.048 -0.038 0.000 1.120 279 H CB 0.347 30.136 29.762 0.044 0.000 1.860 279 H HN 0.060 nan 8.280 nan 0.000 0.542 280 Y N 0.670 121.173 120.300 0.339 0.000 2.379 280 Y HA 0.250 4.881 4.550 0.135 0.000 0.337 280 Y C -1.959 174.090 175.900 0.249 0.000 1.238 280 Y CA -2.083 56.161 58.100 0.239 0.000 1.405 280 Y CB 0.159 38.734 38.460 0.192 0.000 1.310 280 Y HN 0.555 nan 8.280 nan 0.000 0.569 281 P HA -0.086 nan 4.420 nan 0.000 0.265 281 P C 0.250 177.611 177.300 0.102 0.000 1.187 281 P CA 0.218 63.425 63.100 0.178 0.000 0.766 281 P CB 0.678 32.390 31.700 0.020 0.000 0.820 282 Q N 3.276 123.128 119.800 0.086 0.000 2.135 282 Q HA -0.192 4.229 4.340 0.136 0.000 0.204 282 Q C 1.559 177.542 176.000 -0.028 0.000 0.981 282 Q CA 1.804 57.617 55.803 0.017 0.000 0.856 282 Q CB -1.029 27.709 28.738 0.000 0.000 0.902 282 Q HN 0.423 nan 8.270 nan 0.000 0.425 283 I N -0.558 119.984 120.570 -0.047 0.000 2.315 283 I HA -0.199 4.053 4.170 0.136 0.000 0.248 283 I C 1.822 177.850 176.117 -0.148 0.000 1.117 283 I CA 1.331 62.599 61.300 -0.052 0.000 1.404 283 I CB -0.155 37.845 38.000 0.001 0.000 1.071 283 I HN 0.310 nan 8.210 nan 0.000 0.419 284 M N -0.778 118.593 119.600 -0.383 0.000 2.117 284 M HA -0.248 4.313 4.480 0.136 0.000 0.262 284 M C 2.237 178.363 176.300 -0.290 0.000 1.065 284 M CA 1.749 56.705 55.300 -0.574 0.000 1.114 284 M CB -0.596 31.518 32.600 -0.810 0.000 1.361 284 M HN 0.257 nan 8.290 nan 0.000 0.408 285 Q N 0.487 120.189 119.800 -0.163 0.000 2.077 285 Q HA -0.209 4.213 4.340 0.136 0.000 0.206 285 Q C 1.604 177.556 176.000 -0.079 0.000 0.989 285 Q CA 1.501 57.247 55.803 -0.094 0.000 0.853 285 Q CB -0.284 28.446 28.738 -0.014 0.000 0.907 285 Q HN 0.505 nan 8.270 nan 0.000 0.418 286 D N 0.256 120.623 120.400 -0.055 0.000 2.144 286 D HA -0.086 4.635 4.640 0.136 0.000 0.200 286 D C 1.851 178.139 176.300 -0.019 0.000 0.978 286 D CA 1.001 54.984 54.000 -0.029 0.000 0.833 286 D CB 0.036 40.829 40.800 -0.011 0.000 0.961 286 D HN 0.229 nan 8.370 nan 0.000 0.470 287 L N -0.193 121.030 121.223 -0.000 0.000 2.253 287 L HA 0.033 4.454 4.340 0.136 0.000 0.205 287 L C 2.174 179.045 176.870 0.002 0.000 1.078 287 L CA 0.260 55.126 54.840 0.044 0.000 0.805 287 L CB 0.240 42.399 42.059 0.166 0.000 0.963 287 L HN -0.113 nan 8.230 nan 0.000 0.459 288 V N -1.048 118.821 119.914 -0.074 0.000 2.992 288 V HA -0.007 4.195 4.120 0.136 0.000 0.250 288 V C 1.242 177.212 176.094 -0.207 0.000 1.090 288 V CA 0.490 62.670 62.300 -0.199 0.000 1.101 288 V CB -0.158 31.360 31.823 -0.509 0.000 0.743 288 V HN 0.392 nan 8.190 nan 0.000 0.468 289 K N 0.495 120.797 120.400 -0.164 0.000 1.751 289 K HA -0.328 4.074 4.320 0.136 0.000 0.134 289 K C 1.282 177.799 176.600 -0.139 0.000 1.167 289 K CA 1.867 58.083 56.287 -0.120 0.000 0.330 289 K CB -1.586 30.868 32.500 -0.076 0.000 0.663 289 K HN 0.542 nan 8.250 nan 0.000 0.817 290 D N 1.391 121.728 120.400 -0.105 0.000 2.310 290 D HA -0.149 4.572 4.640 0.136 0.000 0.212 290 D C 1.524 177.750 176.300 -0.123 0.000 0.965 290 D CA 1.414 55.356 54.000 -0.097 0.000 0.879 290 D CB -0.195 40.568 40.800 -0.063 0.000 0.921 290 D HN 0.339 nan 8.370 nan 0.000 0.510 291 R N -0.559 119.846 120.500 -0.158 0.000 2.276 291 R HA 0.119 4.541 4.340 0.136 0.000 0.203 291 R C 0.394 176.514 176.300 -0.300 0.000 1.017 291 R CA -0.204 55.794 56.100 -0.171 0.000 1.010 291 R CB 0.022 30.242 30.300 -0.134 0.000 0.900 291 R HN 0.128 nan 8.270 nan 0.000 0.469 292 L N 2.240 123.226 121.223 -0.394 0.000 2.260 292 L HA 0.330 4.751 4.340 0.136 0.000 0.289 292 L C -2.416 174.275 176.870 -0.298 0.000 1.057 292 L CA -2.430 52.136 54.840 -0.457 0.000 0.811 292 L CB 0.948 42.675 42.059 -0.553 0.000 1.184 292 L HN -0.203 nan 8.230 nan 0.000 0.429 293 P HA 0.134 nan 4.420 nan 0.000 0.269 293 P C -1.367 175.737 177.300 -0.326 0.000 1.215 293 P CA -0.144 62.679 63.100 -0.461 0.000 0.780 293 P CB 0.434 31.537 31.700 -0.995 0.000 0.898 294 K N 1.869 122.131 120.400 -0.231 0.000 2.213 294 K HA 0.397 4.799 4.320 0.136 0.000 0.270 294 K C -0.527 176.066 176.600 -0.011 0.000 1.002 294 K CA -0.308 55.955 56.287 -0.041 0.000 0.868 294 K CB 0.224 32.730 32.500 0.011 0.000 1.093 294 K HN 0.259 nan 8.250 nan 0.000 0.454 295 F N 1.646 121.741 119.950 0.243 0.000 2.484 295 F HA 0.041 4.649 4.527 0.135 0.000 0.360 295 F C 1.502 177.362 175.800 0.100 0.000 1.101 295 F CA -0.226 57.882 58.000 0.180 0.000 1.251 295 F CB 0.394 39.429 39.000 0.058 0.000 1.132 295 F HN 0.492 nan 8.300 nan 0.000 0.570 296 T N 0.892 115.609 114.554 0.272 0.000 2.813 296 T HA 0.157 4.589 4.350 0.136 0.000 0.297 296 T C -1.845 172.942 174.700 0.146 0.000 1.036 296 T CA -1.487 60.711 62.100 0.164 0.000 1.044 296 T CB 1.026 69.965 68.868 0.118 0.000 0.993 296 T HN 0.308 nan 8.240 nan 0.000 0.535 297 P HA -0.116 nan 4.420 nan 0.000 0.216 297 P C 1.280 178.606 177.300 0.043 0.000 1.154 297 P CA 1.174 64.311 63.100 0.062 0.000 0.865 297 P CB 0.045 31.771 31.700 0.044 0.000 0.789 298 E N -0.674 119.555 120.200 0.048 0.000 2.047 298 E HA -0.175 4.257 4.350 0.136 0.000 0.191 298 E C 2.178 178.796 176.600 0.030 0.000 0.987 298 E CA 1.182 57.602 56.400 0.032 0.000 0.799 298 E CB -0.840 28.882 29.700 0.035 0.000 0.752 298 E HN 0.368 nan 8.360 nan 0.000 0.449 299 Q N 0.068 119.912 119.800 0.074 0.000 2.050 299 Q HA -0.112 4.309 4.340 0.136 0.000 0.202 299 Q C 2.257 178.225 176.000 -0.052 0.000 0.980 299 Q CA 1.515 57.371 55.803 0.088 0.000 0.840 299 Q CB -0.292 28.606 28.738 0.266 0.000 0.898 299 Q HN 0.320 nan 8.270 nan 0.000 0.424 300 A N 1.072 123.847 122.820 -0.075 0.000 1.908 300 A HA -0.245 4.157 4.320 0.136 0.000 0.218 300 A C 2.054 179.517 177.584 -0.202 0.000 1.181 300 A CA 1.777 53.648 52.037 -0.276 0.000 0.627 300 A CB -0.456 18.476 19.000 -0.114 0.000 0.818 300 A HN 0.120 nan 8.150 nan 0.000 0.445 301 R N -0.683 119.760 120.500 -0.095 0.000 2.115 301 R HA -0.023 4.398 4.340 0.136 0.000 0.230 301 R C 1.801 178.054 176.300 -0.077 0.000 1.111 301 R CA 1.387 57.444 56.100 -0.071 0.000 0.976 301 R CB -0.855 29.424 30.300 -0.034 0.000 0.870 301 R HN 0.442 nan 8.270 nan 0.000 0.445 302 L N -0.582 120.596 121.223 -0.075 0.000 2.072 302 L HA -0.033 4.389 4.340 0.136 0.000 0.205 302 L C 1.944 178.765 176.870 -0.082 0.000 1.079 302 L CA 1.290 56.094 54.840 -0.060 0.000 0.752 302 L CB -0.261 41.780 42.059 -0.030 0.000 0.906 302 L HN 0.010 nan 8.230 nan 0.000 0.436 303 V N -0.668 119.151 119.914 -0.158 0.000 2.379 303 V HA -0.195 4.007 4.120 0.136 0.000 0.245 303 V C 1.413 177.405 176.094 -0.169 0.000 1.044 303 V CA 0.993 63.175 62.300 -0.196 0.000 1.036 303 V CB -0.656 30.884 31.823 -0.473 0.000 0.664 303 V HN 0.338 nan 8.190 nan 0.000 0.453 304 K N 0.561 120.845 120.400 -0.193 0.000 2.447 304 K HA 0.263 4.664 4.320 0.136 0.000 0.281 304 K C 1.049 177.599 176.600 -0.084 0.000 1.031 304 K CA 0.827 57.027 56.287 -0.145 0.000 1.019 304 K CB 0.202 32.624 32.500 -0.130 0.000 0.918 304 K HN 0.473 nan 8.250 nan 0.000 0.476 305 G N 2.521 111.282 108.800 -0.066 0.000 2.162 305 G HA2 -0.314 3.728 3.960 0.136 0.000 0.260 305 G HA3 -0.314 3.728 3.960 0.136 0.000 0.260 305 G C 0.489 175.373 174.900 -0.027 0.000 0.976 305 G CA 0.684 45.760 45.100 -0.041 0.000 0.655 305 G HN 0.775 nan 8.290 nan 0.000 0.533 306 S N -1.101 114.599 115.700 -0.001 0.000 2.593 306 S HA 0.662 5.213 4.470 0.136 0.000 0.217 306 S C 0.951 175.659 174.600 0.180 0.000 0.966 306 S CA 1.030 59.263 58.200 0.054 0.000 0.914 306 S CB 0.605 63.858 63.200 0.089 0.000 0.776 306 S HN 1.863 nan 8.310 nan 0.000 0.523 307 A N 1.082 123.957 122.820 0.091 0.000 2.304 307 A HA 0.566 4.968 4.320 0.136 0.000 0.314 307 A C 0.352 177.874 177.584 -0.103 0.000 1.187 307 A CA -0.691 51.365 52.037 0.032 0.000 0.810 307 A CB 0.766 19.759 19.000 -0.011 0.000 1.183 307 A HN 0.143 nan 8.150 nan 0.000 0.487 308 D N 0.664 120.897 120.400 -0.278 0.000 2.219 308 D HA 0.008 4.729 4.640 0.136 0.000 0.205 308 D C -0.128 176.005 176.300 -0.279 0.000 0.970 308 D CA 2.163 55.954 54.000 -0.349 0.000 0.851 308 D CB -0.078 40.410 40.800 -0.521 0.000 0.943 308 D HN 0.677 nan 8.370 nan 0.000 0.488 309 Y N -1.794 118.528 120.300 0.037 0.000 2.609 309 Y HA 0.483 5.114 4.550 0.136 0.000 0.336 309 Y C -0.977 174.989 175.900 0.110 0.000 1.129 309 Y CA -1.705 56.442 58.100 0.079 0.000 1.040 309 Y CB 0.784 39.308 38.460 0.108 0.000 1.310 309 Y HN -0.363 nan 8.280 nan 0.000 0.460 310 I N 2.487 123.260 120.570 0.339 0.000 2.330 310 I HA 0.426 4.677 4.170 0.136 0.000 0.289 310 I C 0.660 176.936 176.117 0.265 0.000 1.001 310 I CA -0.621 60.819 61.300 0.234 0.000 1.193 310 I CB 0.917 38.979 38.000 0.104 0.000 1.345 310 I HN 0.940 nan 8.210 nan 0.000 0.461 311 G N 7.581 116.546 108.800 0.274 0.000 2.358 311 G HA2 0.445 4.487 3.960 0.136 0.000 0.273 311 G HA3 0.445 4.487 3.960 0.136 0.000 0.273 311 G C -0.191 174.717 174.900 0.013 0.000 1.215 311 G CA -0.270 44.874 45.100 0.074 0.000 0.910 311 G HN 0.409 nan 8.290 nan 0.000 0.467 312 I N 2.673 123.271 120.570 0.048 0.000 2.362 312 I HA 0.198 4.449 4.170 0.136 0.000 0.289 312 I C -0.676 175.471 176.117 0.051 0.000 0.994 312 I CA -1.310 60.048 61.300 0.096 0.000 1.158 312 I CB 1.512 39.636 38.000 0.207 0.000 1.315 312 I HN 0.303 nan 8.210 nan 0.000 0.451 313 N N 6.042 124.767 118.700 0.042 0.000 2.406 313 N HA 0.171 4.993 4.740 0.136 0.000 0.251 313 N C -0.186 175.388 175.510 0.108 0.000 1.069 313 N CA -0.135 52.929 53.050 0.025 0.000 0.947 313 N CB 1.107 39.631 38.487 0.062 0.000 1.111 313 N HN 0.416 nan 8.380 nan 0.000 0.497 314 Q N 2.488 122.279 119.800 -0.015 0.000 2.325 314 Q HA 0.270 4.692 4.340 0.136 0.000 0.270 314 Q C -0.759 175.240 176.000 -0.000 0.000 1.020 314 Q CA -0.349 55.508 55.803 0.090 0.000 0.785 314 Q CB 1.024 29.842 28.738 0.135 0.000 1.259 314 Q HN 0.624 nan 8.270 nan 0.000 0.452 315 Y N 0.824 121.313 120.300 0.315 0.000 2.736 315 Y HA 0.222 4.852 4.550 0.132 0.000 0.272 315 Y C 1.021 177.203 175.900 0.470 0.000 1.118 315 Y CA 0.221 58.579 58.100 0.430 0.000 1.248 315 Y CB 1.408 40.210 38.460 0.569 0.000 1.437 315 Y HN 0.510 nan 8.280 nan 0.000 0.481 316 T N -0.694 114.178 114.554 0.531 0.000 2.681 316 T HA 0.832 5.264 4.350 0.136 0.000 0.296 316 T C -1.878 172.897 174.700 0.124 0.000 1.157 316 T CA -0.153 62.181 62.100 0.391 0.000 1.025 316 T CB 1.380 70.572 68.868 0.539 0.000 1.441 316 T HN 0.146 nan 8.240 nan 0.000 0.504 317 A N 0.809 123.644 122.820 0.025 0.000 2.572 317 A HA 0.827 5.229 4.320 0.136 0.000 0.295 317 A C -1.043 176.448 177.584 -0.156 0.000 1.072 317 A CA -0.556 51.371 52.037 -0.183 0.000 0.691 317 A CB 1.787 20.529 19.000 -0.429 0.000 1.291 317 A HN 0.762 nan 8.150 nan 0.000 0.404 318 S N -0.439 115.098 115.700 -0.272 0.000 2.595 318 S HA 0.696 5.248 4.470 0.136 0.000 0.281 318 S C -1.439 172.926 174.600 -0.392 0.000 1.117 318 S CA -0.374 57.620 58.200 -0.343 0.000 0.873 318 S CB 0.856 63.975 63.200 -0.134 0.000 1.108 318 S HN 0.487 nan 8.310 nan 0.000 0.477 319 Y N 1.438 121.603 120.300 -0.225 0.000 2.304 319 Y HA 0.504 5.136 4.550 0.137 0.000 0.327 319 Y C 0.567 176.344 175.900 -0.206 0.000 1.209 319 Y CA -0.449 57.571 58.100 -0.134 0.000 1.299 319 Y CB 0.568 38.975 38.460 -0.087 0.000 1.249 319 Y HN 0.289 nan 8.280 nan 0.000 0.519 320 M N 2.850 122.461 119.600 0.019 0.000 2.393 320 M HA 0.343 4.904 4.480 0.136 0.000 0.316 320 M C -0.802 175.464 176.300 -0.058 0.000 1.087 320 M CA -0.870 54.363 55.300 -0.111 0.000 0.937 320 M CB 2.120 34.610 32.600 -0.185 0.000 1.668 320 M HN 0.604 nan 8.290 nan 0.000 0.438 321 K N 0.706 121.061 120.400 -0.076 0.000 2.270 321 K HA 0.754 5.156 4.320 0.136 0.000 0.255 321 K C -0.084 176.480 176.600 -0.060 0.000 0.936 321 K CA -0.400 55.857 56.287 -0.051 0.000 0.809 321 K CB 2.077 34.555 32.500 -0.036 0.000 1.131 321 K HN 0.873 nan 8.250 nan 0.000 0.427 322 G N 1.451 110.223 108.800 -0.046 0.000 2.671 322 G HA2 0.517 4.559 3.960 0.136 0.000 0.275 322 G HA3 0.517 4.559 3.960 0.136 0.000 0.275 322 G C -1.249 173.632 174.900 -0.033 0.000 1.368 322 G CA -0.383 44.691 45.100 -0.044 0.000 1.044 322 G HN 0.668 nan 8.290 nan 0.000 0.543 323 Q N -1.627 118.156 119.800 -0.029 0.000 2.776 323 Q HA 0.247 4.669 4.340 0.136 0.000 0.289 323 Q C -1.598 174.390 176.000 -0.020 0.000 0.912 323 Q CA -0.958 54.831 55.803 -0.024 0.000 0.789 323 Q CB 0.946 29.668 28.738 -0.027 0.000 1.498 323 Q HN 0.385 nan 8.270 nan 0.000 0.408 324 Q N 1.354 121.145 119.800 -0.016 0.000 2.297 324 Q HA 0.280 4.701 4.340 0.136 0.000 0.267 324 Q C -0.418 175.574 176.000 -0.014 0.000 1.006 324 Q CA 0.039 55.834 55.803 -0.013 0.000 0.896 324 Q CB 0.646 29.378 28.738 -0.010 0.000 1.186 324 Q HN 0.553 nan 8.270 nan 0.000 0.392 325 L N 4.247 125.463 121.223 -0.012 0.000 2.540 325 L HA -0.011 4.411 4.340 0.136 0.000 0.276 325 L C 0.328 177.192 176.870 -0.011 0.000 1.212 325 L CA 0.573 55.406 54.840 -0.012 0.000 0.893 325 L CB 0.123 42.179 42.059 -0.004 0.000 1.138 325 L HN 0.411 nan 8.230 nan 0.000 0.491 326 M N 2.811 122.403 119.600 -0.014 0.000 2.528 326 M HA 0.283 4.845 4.480 0.136 0.000 0.321 326 M C -0.382 175.911 176.300 -0.012 0.000 1.153 326 M CA -0.953 54.339 55.300 -0.013 0.000 0.951 326 M CB 1.638 34.228 32.600 -0.016 0.000 1.705 326 M HN 0.398 nan 8.290 nan 0.000 0.451 327 Q N 2.126 121.920 119.800 -0.010 0.000 2.297 327 Q HA 0.209 4.631 4.340 0.136 0.000 0.267 327 Q C -1.392 174.601 176.000 -0.011 0.000 1.006 327 Q CA 0.866 56.663 55.803 -0.009 0.000 0.896 327 Q CB 0.676 29.409 28.738 -0.008 0.000 1.186 327 Q HN 0.553 nan 8.270 nan 0.000 0.392 328 Q N 2.027 121.820 119.800 -0.011 0.000 2.359 328 Q HA 0.372 4.794 4.340 0.136 0.000 0.274 328 Q C -1.049 174.946 176.000 -0.008 0.000 1.074 328 Q CA -0.781 55.015 55.803 -0.012 0.000 0.810 328 Q CB 2.205 30.933 28.738 -0.017 0.000 1.342 328 Q HN 0.583 nan 8.270 nan 0.000 0.427 329 T N 4.008 118.558 114.554 -0.007 0.000 2.867 329 T HA 0.140 4.571 4.350 0.136 0.000 0.297 329 T C -2.245 172.456 174.700 0.001 0.000 0.989 329 T CA -0.640 61.459 62.100 -0.003 0.000 1.159 329 T CB -0.011 68.855 68.868 -0.002 0.000 0.928 329 T HN 0.234 nan 8.240 nan 0.000 0.538 330 P HA 0.195 nan 4.420 nan 0.000 0.271 330 P C 0.766 178.081 177.300 0.026 0.000 1.216 330 P CA -0.265 62.849 63.100 0.022 0.000 0.771 330 P CB 0.723 32.442 31.700 0.032 0.000 0.864 331 T N -1.768 112.803 114.554 0.027 0.000 3.115 331 T HA 0.268 4.700 4.350 0.136 0.000 0.256 331 T C 0.425 175.148 174.700 0.039 0.000 0.970 331 T CA 0.386 62.499 62.100 0.022 0.000 1.010 331 T CB -0.083 68.784 68.868 -0.002 0.000 1.151 331 T HN 0.517 nan 8.240 nan 0.000 0.479 332 S N -0.542 115.185 115.700 0.046 0.000 2.567 332 S HA 0.423 4.975 4.470 0.136 0.000 0.270 332 S C 0.173 174.837 174.600 0.106 0.000 1.152 332 S CA -0.459 57.783 58.200 0.070 0.000 0.835 332 S CB 0.865 64.076 63.200 0.017 0.000 1.115 332 S HN 0.200 nan 8.310 nan 0.000 0.459 333 Y N 2.782 123.087 120.300 0.008 0.000 2.102 333 Y HA -0.193 4.438 4.550 0.136 0.000 0.280 333 Y C 2.281 178.164 175.900 -0.028 0.000 1.178 333 Y CA 2.754 60.852 58.100 -0.005 0.000 1.146 333 Y CB -0.923 37.387 38.460 -0.250 0.000 0.968 333 Y HN 0.719 nan 8.280 nan 0.000 0.504 334 S N 0.367 115.833 115.700 -0.391 0.000 2.370 334 S HA -0.211 4.341 4.470 0.136 0.000 0.226 334 S C 2.216 176.394 174.600 -0.703 0.000 1.033 334 S CA 1.264 58.990 58.200 -0.789 0.000 1.011 334 S CB -0.859 62.069 63.200 -0.454 0.000 0.852 334 S HN 0.681 nan 8.310 nan 0.000 0.457 335 A N 1.431 124.042 122.820 -0.348 0.000 2.066 335 A HA -0.059 4.343 4.320 0.136 0.000 0.218 335 A C 1.643 179.099 177.584 -0.213 0.000 1.157 335 A CA 1.093 52.987 52.037 -0.240 0.000 0.670 335 A CB -0.396 18.527 19.000 -0.127 0.000 0.804 335 A HN 0.293 nan 8.150 nan 0.000 0.453 336 D N -0.800 119.485 120.400 -0.191 0.000 2.218 336 D HA -0.158 4.563 4.640 0.136 0.000 0.204 336 D C 1.335 177.374 176.300 -0.435 0.000 0.976 336 D CA 0.866 54.768 54.000 -0.164 0.000 0.853 336 D CB -0.251 40.576 40.800 0.045 0.000 0.939 336 D HN 0.701 nan 8.370 nan 0.000 0.481 337 W N 0.836 121.535 121.300 -1.002 0.000 2.425 337 W HA 0.039 4.779 4.660 0.134 0.000 0.277 337 W C 0.821 177.006 176.519 -0.556 0.000 1.231 337 W CA 0.114 56.759 57.345 -1.167 0.000 1.248 337 W CB -0.793 28.122 29.460 -0.909 0.000 1.117 337 W HN 0.081 nan 8.180 nan 0.000 0.568 338 Q N -0.648 119.056 119.800 -0.160 0.000 2.460 338 Q HA -0.139 4.282 4.340 0.136 0.000 0.311 338 Q C -0.433 175.516 176.000 -0.085 0.000 1.396 338 Q CA 0.709 56.448 55.803 -0.106 0.000 0.838 338 Q CB -2.236 26.454 28.738 -0.080 0.000 1.140 338 Q HN 0.219 nan 8.270 nan 0.000 0.415 339 V N -4.154 115.705 119.914 -0.093 0.000 3.102 339 V HA 0.865 5.066 4.120 0.136 0.000 0.312 339 V C -0.052 175.988 176.094 -0.089 0.000 1.135 339 V CA -0.689 61.549 62.300 -0.104 0.000 1.022 339 V CB 2.654 34.386 31.823 -0.152 0.000 1.056 339 V HN 0.083 nan 8.190 nan 0.000 0.436 340 T N 2.277 116.780 114.554 -0.085 0.000 2.786 340 T HA 0.585 5.017 4.350 0.136 0.000 0.283 340 T C -0.937 173.738 174.700 -0.042 0.000 0.992 340 T CA 0.009 62.101 62.100 -0.013 0.000 0.954 340 T CB 0.597 69.462 68.868 -0.007 0.000 0.934 340 T HN 0.585 nan 8.240 nan 0.000 0.440 341 Y N 1.945 122.202 120.300 -0.072 0.000 2.411 341 Y HA 0.419 5.051 4.550 0.137 0.000 0.333 341 Y C 0.474 176.267 175.900 -0.179 0.000 1.186 341 Y CA -0.198 57.817 58.100 -0.143 0.000 1.381 341 Y CB 0.560 38.985 38.460 -0.057 0.000 1.273 341 Y HN 0.278 nan 8.280 nan 0.000 0.546 342 V N 4.337 124.117 119.914 -0.224 0.000 2.760 342 V HA 0.243 4.444 4.120 0.136 0.000 0.309 342 V C -0.760 175.136 176.094 -0.330 0.000 1.077 342 V CA -0.919 61.311 62.300 -0.117 0.000 0.910 342 V CB 1.721 33.546 31.823 0.004 0.000 1.008 342 V HN 0.636 nan 8.190 nan 0.000 0.424 343 F N 2.374 122.417 119.950 0.155 0.000 2.698 343 F HA 0.726 5.335 4.527 0.137 0.000 0.304 343 F C 0.765 176.675 175.800 0.184 0.000 1.108 343 F CA 0.085 58.121 58.000 0.059 0.000 1.263 343 F CB 0.898 39.778 39.000 -0.200 0.000 1.013 343 F HN 0.533 nan 8.300 nan 0.000 0.532 344 A N 0.680 123.693 122.820 0.322 0.000 2.498 344 A HA 0.748 5.150 4.320 0.136 0.000 0.298 344 A C -1.073 176.521 177.584 0.017 0.000 1.075 344 A CA -0.729 51.451 52.037 0.239 0.000 0.714 344 A CB 1.949 21.049 19.000 0.166 0.000 1.299 344 A HN 0.060 nan 8.150 nan 0.000 0.407 345 K N 1.398 121.762 120.400 -0.061 0.000 2.482 345 K HA 0.381 4.783 4.320 0.136 0.000 0.251 345 K C -0.717 175.824 176.600 -0.097 0.000 0.936 345 K CA -0.570 55.545 56.287 -0.286 0.000 0.791 345 K CB 0.800 32.876 32.500 -0.706 0.000 1.213 345 K HN 0.718 nan 8.250 nan 0.000 0.428 346 N N 2.333 120.980 118.700 -0.089 0.000 2.727 346 N HA -0.211 4.611 4.740 0.136 0.000 0.249 346 N C 0.453 175.965 175.510 0.003 0.000 1.048 346 N CA 1.558 54.587 53.050 -0.036 0.000 0.714 346 N CB -1.309 37.158 38.487 -0.033 0.000 0.959 346 N HN 1.092 nan 8.380 nan 0.000 0.544 347 G N -1.583 107.226 108.800 0.015 0.000 2.155 347 G HA2 -0.353 3.688 3.960 0.136 0.000 0.257 347 G HA3 -0.353 3.688 3.960 0.136 0.000 0.257 347 G C -0.069 174.873 174.900 0.070 0.000 0.983 347 G CA 0.894 46.019 45.100 0.042 0.000 0.676 347 G HN 0.410 nan 8.290 nan 0.000 0.528 348 K N 0.700 121.152 120.400 0.087 0.000 2.323 348 K HA 0.460 4.862 4.320 0.136 0.000 0.259 348 K C -2.610 174.104 176.600 0.191 0.000 0.947 348 K CA -2.024 54.340 56.287 0.128 0.000 0.819 348 K CB 2.415 34.990 32.500 0.126 0.000 1.109 348 K HN -0.013 nan 8.250 nan 0.000 0.429 349 P HA 0.106 nan 4.420 nan 0.000 0.267 349 P C 1.047 178.543 177.300 0.327 0.000 1.200 349 P CA -0.142 63.123 63.100 0.275 0.000 0.772 349 P CB 0.671 32.528 31.700 0.260 0.000 0.855 350 I N 0.326 121.118 120.570 0.370 0.000 2.335 350 I HA -0.104 4.148 4.170 0.136 0.000 0.251 350 I C 0.862 177.138 176.117 0.265 0.000 1.129 350 I CA 1.740 63.237 61.300 0.327 0.000 1.402 350 I CB -0.253 37.765 38.000 0.029 0.000 1.069 350 I HN 0.554 nan 8.210 nan 0.000 0.424 351 G N -0.291 108.687 108.800 0.296 0.000 2.451 351 G HA2 0.326 4.368 3.960 0.136 0.000 0.292 351 G HA3 0.326 4.368 3.960 0.136 0.000 0.292 351 G C -3.041 172.031 174.900 0.286 0.000 1.427 351 G CA -0.709 44.544 45.100 0.255 0.000 0.792 351 G HN -0.119 nan 8.290 nan 0.000 0.498 352 P HA 0.282 nan 4.420 nan 0.000 0.274 352 P C -0.753 176.537 177.300 -0.016 0.000 1.237 352 P CA -0.088 63.063 63.100 0.085 0.000 0.793 352 P CB 1.240 32.972 31.700 0.053 0.000 0.977 353 Q N 0.167 119.864 119.800 -0.173 0.000 2.235 353 Q HA 0.535 4.957 4.340 0.136 0.000 0.250 353 Q C 0.390 176.231 176.000 -0.265 0.000 0.909 353 Q CA -0.675 54.902 55.803 -0.377 0.000 0.910 353 Q CB 1.423 29.842 28.738 -0.531 0.000 1.223 353 Q HN 0.546 nan 8.270 nan 0.000 0.432 354 A N 1.564 124.196 122.820 -0.313 0.000 2.445 354 A HA 0.038 4.440 4.320 0.136 0.000 0.270 354 A C 0.867 178.243 177.584 -0.346 0.000 1.495 354 A CA 0.312 52.161 52.037 -0.314 0.000 0.840 354 A CB -0.111 18.656 19.000 -0.388 0.000 1.472 354 A HN 0.965 nan 8.150 nan 0.000 0.541 355 N N -0.587 117.902 118.700 -0.352 0.000 2.120 355 N HA -0.085 4.737 4.740 0.136 0.000 0.188 355 N C 0.378 175.691 175.510 -0.329 0.000 1.024 355 N CA 1.522 54.396 53.050 -0.293 0.000 0.852 355 N CB -0.189 38.147 38.487 -0.252 0.000 1.003 355 N HN 0.410 nan 8.380 nan 0.000 0.424 356 S N 0.791 116.210 115.700 -0.469 0.000 2.510 356 S HA 0.093 4.645 4.470 0.136 0.000 0.279 356 S C 0.690 174.908 174.600 -0.636 0.000 1.284 356 S CA -0.663 57.208 58.200 -0.547 0.000 1.059 356 S CB 0.899 63.586 63.200 -0.856 0.000 0.901 356 S HN 0.348 nan 8.310 nan 0.000 0.491 357 N N 2.789 121.265 118.700 -0.374 0.000 2.289 357 N HA -0.094 4.727 4.740 0.136 0.000 0.184 357 N C 1.577 176.899 175.510 -0.313 0.000 1.016 357 N CA 0.904 53.768 53.050 -0.309 0.000 0.872 357 N CB -0.098 38.314 38.487 -0.126 0.000 0.973 357 N HN 0.891 nan 8.380 nan 0.000 0.433 358 W N 0.076 121.309 121.300 -0.111 0.000 2.678 358 W HA 0.211 4.946 4.660 0.124 0.000 0.256 358 W C 0.078 176.638 176.519 0.069 0.000 1.280 358 W CA -0.367 56.983 57.345 0.008 0.000 1.345 358 W CB -0.594 28.900 29.460 0.057 0.000 1.118 358 W HN -0.090 nan 8.180 nan 0.000 0.629 359 L N 2.559 123.412 121.223 -0.616 0.000 2.315 359 L HA 0.303 4.725 4.340 0.136 0.000 0.278 359 L C -1.050 175.660 176.870 -0.266 0.000 1.088 359 L CA -0.830 53.721 54.840 -0.481 0.000 0.899 359 L CB -0.055 41.404 42.059 -1.000 0.000 1.277 359 L HN -0.241 nan 8.230 nan 0.000 0.431 360 Y N 4.074 124.404 120.300 0.050 0.000 2.316 360 Y HA 0.280 4.912 4.550 0.137 0.000 0.331 360 Y C 0.531 176.518 175.900 0.144 0.000 1.083 360 Y CA -0.465 57.679 58.100 0.073 0.000 1.206 360 Y CB 0.956 39.487 38.460 0.119 0.000 1.195 360 Y HN 0.353 nan 8.280 nan 0.000 0.497 361 I N 4.681 125.402 120.570 0.252 0.000 2.329 361 I HA 0.134 4.385 4.170 0.136 0.000 0.295 361 I C -0.692 175.504 176.117 0.132 0.000 1.109 361 I CA -0.077 61.401 61.300 0.297 0.000 1.297 361 I CB -0.141 38.006 38.000 0.245 0.000 1.433 361 I HN 0.287 nan 8.210 nan 0.000 0.509 362 V N 8.338 128.257 119.914 0.008 0.000 2.465 362 V HA 0.178 4.379 4.120 0.136 0.000 0.263 362 V C -1.763 173.820 176.094 -0.851 0.000 0.981 362 V CA -0.970 61.065 62.300 -0.442 0.000 0.838 362 V CB 1.014 32.460 31.823 -0.627 0.000 1.068 362 V HN 0.502 nan 8.190 nan 0.000 0.458 363 P HA -0.153 nan 4.420 nan 0.000 0.216 363 P C 1.692 178.566 177.300 -0.710 0.000 1.150 363 P CA 1.567 63.885 63.100 -1.303 0.000 0.843 363 P CB 0.052 31.378 31.700 -0.624 0.000 0.787 364 W N -0.764 120.321 121.300 -0.359 0.000 2.468 364 W HA 0.088 4.832 4.660 0.140 0.000 0.262 364 W C 1.471 177.848 176.519 -0.237 0.000 1.241 364 W CA 0.636 57.849 57.345 -0.219 0.000 1.232 364 W CB -2.122 27.258 29.460 -0.133 0.000 1.124 364 W HN -0.094 nan 8.180 nan 0.000 0.597 365 G N 1.948 110.404 108.800 -0.573 0.000 2.432 365 G HA2 -0.302 3.740 3.960 0.136 0.000 0.219 365 G HA3 -0.302 3.740 3.960 0.136 0.000 0.219 365 G C 1.417 176.118 174.900 -0.331 0.000 1.135 365 G CA 1.383 46.212 45.100 -0.451 0.000 0.767 365 G HN 0.258 nan 8.290 nan 0.000 0.550 366 M N -0.464 118.974 119.600 -0.269 0.000 2.099 366 M HA 0.032 4.593 4.480 0.136 0.000 0.262 366 M C 2.234 178.481 176.300 -0.088 0.000 1.067 366 M CA 1.332 56.577 55.300 -0.092 0.000 1.124 366 M CB -0.631 31.979 32.600 0.016 0.000 1.353 366 M HN 0.272 nan 8.290 nan 0.000 0.410 367 Y N 0.428 120.624 120.300 -0.173 0.000 2.097 367 Y HA -0.048 4.583 4.550 0.136 0.000 0.282 367 Y C 2.110 177.827 175.900 -0.304 0.000 1.152 367 Y CA 2.167 60.177 58.100 -0.151 0.000 1.136 367 Y CB -1.077 37.325 38.460 -0.096 0.000 0.975 367 Y HN 0.302 nan 8.280 nan 0.000 0.498 368 G N -0.277 108.202 108.800 -0.535 0.000 2.599 368 G HA2 -0.384 3.658 3.960 0.136 0.000 0.219 368 G HA3 -0.384 3.658 3.960 0.136 0.000 0.219 368 G C 1.783 175.902 174.900 -1.302 0.000 1.193 368 G CA 1.564 45.800 45.100 -1.439 0.000 0.778 368 G HN 0.566 nan 8.290 nan 0.000 0.589 369 C N -0.472 118.367 119.300 -0.768 0.000 2.432 369 C HA 0.010 4.551 4.460 0.136 0.000 0.277 369 C C 3.152 178.230 174.990 0.147 0.000 1.249 369 C CA 0.857 59.763 59.018 -0.186 0.000 1.725 369 C CB -0.983 26.584 27.740 -0.288 0.000 2.028 369 C HN 0.297 nan 8.230 nan 0.000 0.477 370 V N 1.336 121.226 119.914 -0.039 0.000 2.323 370 V HA -0.176 4.025 4.120 0.136 0.000 0.244 370 V C 2.268 178.337 176.094 -0.042 0.000 1.041 370 V CA 2.364 64.684 62.300 0.034 0.000 1.025 370 V CB -0.942 30.894 31.823 0.023 0.000 0.656 370 V HN 0.569 nan 8.190 nan 0.000 0.451 371 N N -0.229 118.288 118.700 -0.305 0.000 2.061 371 N HA -0.278 4.544 4.740 0.136 0.000 0.193 371 N C 1.836 177.333 175.510 -0.022 0.000 1.030 371 N CA 2.068 54.940 53.050 -0.298 0.000 0.856 371 N CB -0.425 37.643 38.487 -0.698 0.000 1.023 371 N HN 0.560 nan 8.380 nan 0.000 0.424 372 Y N 0.741 121.021 120.300 -0.035 0.000 2.097 372 Y HA -0.117 4.514 4.550 0.136 0.000 0.282 372 Y C 2.022 178.073 175.900 0.252 0.000 1.152 372 Y CA 1.770 59.994 58.100 0.207 0.000 1.136 372 Y CB -0.421 38.354 38.460 0.525 0.000 0.975 372 Y HN 0.152 nan 8.280 nan 0.000 0.498 373 I N 0.349 121.108 120.570 0.314 0.000 2.226 373 I HA -0.313 3.939 4.170 0.136 0.000 0.245 373 I C 2.597 178.800 176.117 0.143 0.000 1.100 373 I CA 1.730 63.191 61.300 0.268 0.000 1.374 373 I CB -0.504 37.691 38.000 0.324 0.000 1.057 373 I HN 0.191 nan 8.210 nan 0.000 0.413 374 K N 0.741 121.199 120.400 0.096 0.000 2.020 374 K HA -0.262 4.139 4.320 0.136 0.000 0.212 374 K C 2.152 178.757 176.600 0.009 0.000 1.050 374 K CA 1.675 57.995 56.287 0.056 0.000 0.929 374 K CB -0.039 32.482 32.500 0.035 0.000 0.714 374 K HN 0.287 nan 8.250 nan 0.000 0.443 375 Q N 0.118 119.897 119.800 -0.035 0.000 2.187 375 Q HA -0.098 4.324 4.340 0.136 0.000 0.199 375 Q C 1.908 177.812 176.000 -0.161 0.000 0.957 375 Q CA 1.104 56.867 55.803 -0.067 0.000 0.857 375 Q CB 0.087 28.804 28.738 -0.034 0.000 0.929 375 Q HN 0.374 nan 8.270 nan 0.000 0.453 376 K N -0.448 119.760 120.400 -0.319 0.000 2.166 376 K HA -0.030 4.372 4.320 0.136 0.000 0.201 376 K C 0.496 176.758 176.600 -0.563 0.000 1.052 376 K CA 0.542 56.487 56.287 -0.570 0.000 0.969 376 K CB 0.390 32.243 32.500 -1.078 0.000 0.761 376 K HN 0.070 nan 8.250 nan 0.000 0.459 377 Y N -0.209 120.018 120.300 -0.121 0.000 2.681 377 Y HA 0.277 4.910 4.550 0.137 0.000 0.267 377 Y C 0.669 176.549 175.900 -0.034 0.000 1.166 377 Y CA 0.036 58.094 58.100 -0.070 0.000 1.209 377 Y CB 1.251 39.674 38.460 -0.062 0.000 1.161 377 Y HN 0.264 nan 8.280 nan 0.000 0.534 378 G N 1.265 110.099 108.800 0.056 0.000 2.176 378 G HA2 -0.371 3.671 3.960 0.136 0.000 0.252 378 G HA3 -0.371 3.671 3.960 0.136 0.000 0.252 378 G C 0.223 175.163 174.900 0.068 0.000 1.024 378 G CA 0.240 45.370 45.100 0.050 0.000 0.755 378 G HN 0.481 nan 8.290 nan 0.000 0.507 379 N N -1.192 117.555 118.700 0.079 0.000 2.708 379 N HA -0.117 4.705 4.740 0.136 0.000 0.255 379 N C -1.327 174.241 175.510 0.096 0.000 1.046 379 N CA 1.204 54.304 53.050 0.085 0.000 0.715 379 N CB -0.343 38.184 38.487 0.067 0.000 0.895 379 N HN 0.610 nan 8.380 nan 0.000 0.545 380 P HA 0.103 nan 4.420 nan 0.000 0.272 380 P C -0.295 177.080 177.300 0.124 0.000 1.240 380 P CA -0.025 63.136 63.100 0.102 0.000 0.791 380 P CB 0.375 32.127 31.700 0.086 0.000 0.978 381 T N 0.774 115.410 114.554 0.137 0.000 2.817 381 T HA 0.212 4.644 4.350 0.136 0.000 0.295 381 T C 0.276 175.100 174.700 0.206 0.000 0.958 381 T CA 0.034 62.241 62.100 0.178 0.000 1.157 381 T CB -0.199 68.793 68.868 0.207 0.000 0.898 381 T HN 0.091 nan 8.240 nan 0.000 0.536 382 V N 4.679 124.709 119.914 0.193 0.000 2.555 382 V HA 0.497 4.699 4.120 0.136 0.000 0.302 382 V C -0.104 176.094 176.094 0.173 0.000 1.038 382 V CA -0.726 61.690 62.300 0.193 0.000 0.887 382 V CB 2.125 34.060 31.823 0.188 0.000 0.991 382 V HN 0.657 nan 8.190 nan 0.000 0.434 383 V N 5.279 125.286 119.914 0.156 0.000 2.487 383 V HA 0.440 4.642 4.120 0.136 0.000 0.298 383 V C -0.161 176.000 176.094 0.111 0.000 1.028 383 V CA -0.663 61.698 62.300 0.101 0.000 0.860 383 V CB 1.928 33.782 31.823 0.053 0.000 0.991 383 V HN 0.597 nan 8.190 nan 0.000 0.427 384 I N 5.073 125.733 120.570 0.151 0.000 2.406 384 I HA 0.098 4.349 4.170 0.136 0.000 0.293 384 I C 1.584 177.716 176.117 0.025 0.000 1.101 384 I CA 0.477 61.855 61.300 0.131 0.000 1.334 384 I CB 0.649 38.817 38.000 0.280 0.000 1.421 384 I HN 0.833 nan 8.210 nan 0.000 0.513 385 T N 2.199 116.703 114.554 -0.084 0.000 3.065 385 T HA 0.249 4.681 4.350 0.136 0.000 0.252 385 T C 0.540 175.139 174.700 -0.169 0.000 1.099 385 T CA 0.074 62.024 62.100 -0.250 0.000 1.063 385 T CB 0.405 68.975 68.868 -0.495 0.000 0.948 385 T HN 0.588 nan 8.240 nan 0.000 0.506 386 E N 0.611 120.737 120.200 -0.123 0.000 2.381 386 E HA 0.423 4.855 4.350 0.136 0.000 0.286 386 E C -1.574 174.874 176.600 -0.253 0.000 0.960 386 E CA -0.728 55.623 56.400 -0.081 0.000 0.793 386 E CB 1.889 31.575 29.700 -0.023 0.000 1.225 386 E HN 0.247 nan 8.360 nan 0.000 0.420 387 N N 1.630 120.231 118.700 -0.165 0.000 2.521 387 N HA 0.578 5.400 4.740 0.136 0.000 0.269 387 N C -1.266 174.391 175.510 0.244 0.000 1.079 387 N CA -0.202 52.763 53.050 -0.141 0.000 0.980 387 N CB 2.073 40.667 38.487 0.178 0.000 1.667 387 N HN 0.647 nan 8.380 nan 0.000 0.498 388 G N 1.221 110.127 108.800 0.177 0.000 2.320 388 G HA2 0.465 4.506 3.960 0.136 0.000 0.296 388 G HA3 0.465 4.506 3.960 0.136 0.000 0.296 388 G C -1.673 173.090 174.900 -0.230 0.000 1.306 388 G CA -0.607 44.506 45.100 0.023 0.000 0.836 388 G HN 0.704 nan 8.290 nan 0.000 0.517 389 M N -0.702 118.645 119.600 -0.422 0.000 2.622 389 M HA 0.769 5.331 4.480 0.136 0.000 0.276 389 M C -1.979 173.929 176.300 -0.653 0.000 1.265 389 M CA -1.007 53.947 55.300 -0.577 0.000 0.850 389 M CB 2.645 34.572 32.600 -1.121 0.000 1.720 389 M HN 0.565 nan 8.290 nan 0.000 0.465 390 D N 0.457 120.286 120.400 -0.952 0.000 2.342 390 D HA 0.452 5.173 4.640 0.136 0.000 0.243 390 D C -1.260 174.768 176.300 -0.452 0.000 1.019 390 D CA -0.426 53.004 54.000 -0.950 0.000 0.864 390 D CB 1.497 41.382 40.800 -1.527 0.000 1.315 390 D HN 0.826 nan 8.370 nan 0.000 0.468 391 Q N 0.386 120.048 119.800 -0.230 0.000 2.221 391 Q HA 0.436 4.858 4.340 0.136 0.000 0.242 391 Q C -2.078 173.919 176.000 -0.004 0.000 0.940 391 Q CA -1.696 54.075 55.803 -0.053 0.000 0.896 391 Q CB 1.644 30.476 28.738 0.157 0.000 1.226 391 Q HN 0.377 nan 8.270 nan 0.000 0.463 392 P HA 0.115 nan 4.420 nan 0.000 0.277 392 P C -1.128 176.271 177.300 0.164 0.000 1.271 392 P CA -0.242 62.874 63.100 0.026 0.000 0.795 392 P CB 0.527 32.209 31.700 -0.030 0.000 1.101 393 A N 0.745 123.647 122.820 0.136 0.000 2.366 393 A HA 0.202 4.604 4.320 0.136 0.000 0.250 393 A C 0.812 178.510 177.584 0.191 0.000 1.099 393 A CA 0.070 52.231 52.037 0.208 0.000 0.794 393 A CB -1.045 18.032 19.000 0.129 0.000 1.056 393 A HN 0.728 nan 8.150 nan 0.000 0.499 394 N N -2.299 116.544 118.700 0.237 0.000 2.828 394 N HA -0.146 4.676 4.740 0.136 0.000 0.248 394 N C -0.214 175.326 175.510 0.049 0.000 1.044 394 N CA 1.361 54.496 53.050 0.141 0.000 0.851 394 N CB -1.860 36.670 38.487 0.071 0.000 1.136 394 N HN 0.596 nan 8.380 nan 0.000 0.572 395 L N 0.831 122.011 121.223 -0.071 0.000 2.475 395 L HA 0.262 4.683 4.340 0.136 0.000 0.253 395 L C 1.520 178.261 176.870 -0.214 0.000 1.198 395 L CA -0.357 54.240 54.840 -0.404 0.000 0.814 395 L CB 0.408 41.810 42.059 -1.096 0.000 1.134 395 L HN 0.223 nan 8.230 nan 0.000 0.478 396 S N 0.304 115.871 115.700 -0.222 0.000 2.624 396 S HA 0.158 4.710 4.470 0.136 0.000 0.263 396 S C 1.008 175.536 174.600 -0.121 0.000 1.287 396 S CA -0.534 57.607 58.200 -0.098 0.000 0.990 396 S CB 1.242 64.385 63.200 -0.096 0.000 0.950 396 S HN 0.712 nan 8.310 nan 0.000 0.561 397 R N 0.510 120.952 120.500 -0.097 0.000 2.083 397 R HA -0.167 4.255 4.340 0.136 0.000 0.237 397 R C 1.007 177.134 176.300 -0.290 0.000 1.137 397 R CA 2.255 58.171 56.100 -0.306 0.000 0.951 397 R CB -0.808 29.346 30.300 -0.243 0.000 0.851 397 R HN 0.774 nan 8.270 nan 0.000 0.434 398 D N 0.329 120.622 120.400 -0.179 0.000 2.144 398 D HA -0.145 4.577 4.640 0.136 0.000 0.200 398 D C 2.042 178.268 176.300 -0.124 0.000 0.978 398 D CA 1.085 55.008 54.000 -0.129 0.000 0.833 398 D CB -0.184 40.563 40.800 -0.088 0.000 0.961 398 D HN 0.424 nan 8.370 nan 0.000 0.470 399 Q N -0.660 119.034 119.800 -0.178 0.000 2.084 399 Q HA -0.151 4.271 4.340 0.136 0.000 0.202 399 Q C 2.017 177.881 176.000 -0.226 0.000 0.978 399 Q CA 0.998 56.672 55.803 -0.214 0.000 0.844 399 Q CB -0.176 28.377 28.738 -0.308 0.000 0.898 399 Q HN 0.478 nan 8.270 nan 0.000 0.426 400 Y N 0.389 120.575 120.300 -0.190 0.000 2.224 400 Y HA -0.198 4.444 4.550 0.154 0.000 0.289 400 Y C 2.021 177.859 175.900 -0.103 0.000 1.146 400 Y CA 0.721 58.712 58.100 -0.181 0.000 1.182 400 Y CB 0.065 38.284 38.460 -0.402 0.000 0.983 400 Y HN 0.084 nan 8.280 nan 0.000 0.524 401 L N -0.518 120.716 121.223 0.018 0.000 2.240 401 L HA -0.073 4.349 4.340 0.136 0.000 0.211 401 L C 0.914 177.856 176.870 0.121 0.000 1.106 401 L CA 0.761 55.653 54.840 0.087 0.000 0.793 401 L CB -0.281 41.811 42.059 0.055 0.000 0.927 401 L HN 0.017 nan 8.230 nan 0.000 0.446 402 R N 1.945 122.484 120.500 0.065 0.000 4.680 402 R HA 0.019 4.441 4.340 0.136 0.000 0.222 402 R C -0.333 176.020 176.300 0.087 0.000 1.803 402 R CA -0.195 55.952 56.100 0.078 0.000 1.560 402 R CB -0.510 29.808 30.300 0.029 0.000 1.412 402 R HN 0.230 nan 8.270 nan 0.000 0.815 403 D N -0.046 120.434 120.400 0.133 0.000 2.713 403 D HA -0.017 4.705 4.640 0.136 0.000 0.229 403 D C 0.589 176.964 176.300 0.124 0.000 1.136 403 D CA -0.190 53.881 54.000 0.119 0.000 1.010 403 D CB 0.916 41.804 40.800 0.146 0.000 1.084 403 D HN -0.111 nan 8.370 nan 0.000 0.495 404 T N 0.149 114.769 114.554 0.110 0.000 2.746 404 T HA -0.148 4.284 4.350 0.136 0.000 0.267 404 T C 1.679 176.449 174.700 0.117 0.000 1.039 404 T CA 1.767 63.942 62.100 0.125 0.000 1.142 404 T CB -0.019 68.909 68.868 0.100 0.000 0.866 404 T HN 0.397 nan 8.240 nan 0.000 0.444 405 T N 1.260 115.868 114.554 0.090 0.000 2.759 405 T HA -0.095 4.337 4.350 0.136 0.000 0.269 405 T C 2.004 176.747 174.700 0.072 0.000 1.042 405 T CA 1.158 63.311 62.100 0.089 0.000 1.140 405 T CB -0.149 68.737 68.868 0.030 0.000 0.864 405 T HN 0.336 nan 8.240 nan 0.000 0.455 406 R N 0.548 121.069 120.500 0.035 0.000 2.073 406 R HA -0.032 4.389 4.340 0.136 0.000 0.229 406 R C 2.350 178.682 176.300 0.053 0.000 1.120 406 R CA 0.861 56.963 56.100 0.002 0.000 0.967 406 R CB -0.448 29.876 30.300 0.040 0.000 0.862 406 R HN 0.217 nan 8.270 nan 0.000 0.436 407 V N 0.640 120.564 119.914 0.017 0.000 2.252 407 V HA -0.334 3.868 4.120 0.136 0.000 0.249 407 V C 2.317 178.236 176.094 -0.292 0.000 1.056 407 V CA 2.396 64.548 62.300 -0.247 0.000 1.022 407 V CB -0.842 30.900 31.823 -0.136 0.000 0.641 407 V HN 0.547 nan 8.190 nan 0.000 0.445 408 H N -1.384 117.596 119.070 -0.151 0.000 2.352 408 H HA -0.261 4.377 4.556 0.136 0.000 0.299 408 H C 2.261 177.561 175.328 -0.047 0.000 1.097 408 H CA 2.031 58.027 56.048 -0.086 0.000 1.311 408 H CB -0.099 29.667 29.762 0.007 0.000 1.377 408 H HN 0.431 nan 8.280 nan 0.000 0.504 409 F N 0.678 120.526 119.950 -0.169 0.000 2.043 409 F HA -0.345 4.268 4.527 0.143 0.000 0.297 409 F C 1.884 177.562 175.800 -0.203 0.000 1.121 409 F CA 1.793 59.651 58.000 -0.237 0.000 1.199 409 F CB -0.599 38.166 39.000 -0.392 0.000 0.968 409 F HN 0.148 nan 8.300 nan 0.000 0.478 410 Y N 0.406 120.736 120.300 0.049 0.000 2.181 410 Y HA -0.178 4.451 4.550 0.131 0.000 0.288 410 Y C 2.738 178.438 175.900 -0.333 0.000 1.146 410 Y CA 1.850 59.869 58.100 -0.136 0.000 1.164 410 Y CB -1.013 37.212 38.460 -0.390 0.000 0.982 410 Y HN 0.058 nan 8.280 nan 0.000 0.515 411 R N -0.224 120.016 120.500 -0.432 0.000 2.083 411 R HA -0.170 4.252 4.340 0.136 0.000 0.237 411 R C 2.290 178.627 176.300 0.063 0.000 1.137 411 R CA 1.958 57.970 56.100 -0.147 0.000 0.951 411 R CB -0.392 29.838 30.300 -0.116 0.000 0.851 411 R HN 0.206 nan 8.270 nan 0.000 0.434 412 S N -0.334 115.399 115.700 0.056 0.000 2.356 412 S HA -0.136 4.416 4.470 0.136 0.000 0.223 412 S C 1.683 176.284 174.600 0.003 0.000 1.032 412 S CA 1.275 59.499 58.200 0.040 0.000 1.005 412 S CB -0.396 62.793 63.200 -0.018 0.000 0.867 412 S HN 0.382 nan 8.310 nan 0.000 0.449 413 Y N 1.497 121.677 120.300 -0.199 0.000 2.200 413 Y HA 0.059 4.694 4.550 0.141 0.000 0.290 413 Y C 2.080 177.990 175.900 0.017 0.000 1.137 413 Y CA 0.728 58.731 58.100 -0.161 0.000 1.163 413 Y CB -0.385 37.879 38.460 -0.327 0.000 0.988 413 Y HN 0.150 nan 8.280 nan 0.000 0.518 414 L N -1.230 120.127 121.223 0.224 0.000 2.141 414 L HA -0.205 4.217 4.340 0.136 0.000 0.209 414 L C 2.229 179.243 176.870 0.240 0.000 1.094 414 L CA 1.412 56.387 54.840 0.226 0.000 0.763 414 L CB -0.705 41.510 42.059 0.260 0.000 0.908 414 L HN 0.186 nan 8.230 nan 0.000 0.437 415 T N -1.099 113.549 114.554 0.156 0.000 2.720 415 T HA -0.203 4.228 4.350 0.136 0.000 0.268 415 T C 1.915 176.639 174.700 0.040 0.000 1.037 415 T CA 1.100 63.244 62.100 0.073 0.000 1.144 415 T CB -0.096 68.805 68.868 0.054 0.000 0.864 415 T HN 0.288 nan 8.240 nan 0.000 0.444 416 Q N 0.367 120.194 119.800 0.045 0.000 2.079 416 Q HA 0.005 4.426 4.340 0.136 0.000 0.200 416 Q C 2.432 178.517 176.000 0.141 0.000 0.974 416 Q CA 0.894 56.732 55.803 0.058 0.000 0.840 416 Q CB -0.767 27.968 28.738 -0.007 0.000 0.898 416 Q HN 0.374 nan 8.270 nan 0.000 0.430 417 L N 1.645 122.963 121.223 0.158 0.000 1.989 417 L HA -0.190 4.232 4.340 0.136 0.000 0.211 417 L C 2.387 179.340 176.870 0.138 0.000 1.071 417 L CA 2.016 56.976 54.840 0.199 0.000 0.749 417 L CB -0.665 41.563 42.059 0.283 0.000 0.890 417 L HN 0.120 nan 8.230 nan 0.000 0.431 418 K N -0.282 120.148 120.400 0.050 0.000 2.044 418 K HA -0.311 4.091 4.320 0.136 0.000 0.210 418 K C 2.332 178.866 176.600 -0.111 0.000 1.049 418 K CA 2.189 58.336 56.287 -0.234 0.000 0.927 418 K CB -0.265 31.956 32.500 -0.465 0.000 0.713 418 K HN 0.366 nan 8.250 nan 0.000 0.443 419 K N 0.043 120.433 120.400 -0.016 0.000 2.044 419 K HA -0.202 4.199 4.320 0.136 0.000 0.210 419 K C 1.978 178.681 176.600 0.173 0.000 1.049 419 K CA 1.602 57.912 56.287 0.039 0.000 0.927 419 K CB -0.285 32.214 32.500 -0.001 0.000 0.713 419 K HN 0.274 nan 8.250 nan 0.000 0.443 420 A N 1.140 124.120 122.820 0.268 0.000 1.902 420 A HA -0.119 4.283 4.320 0.136 0.000 0.217 420 A C 2.115 179.754 177.584 0.091 0.000 1.181 420 A CA 1.571 53.714 52.037 0.176 0.000 0.623 420 A CB -0.547 18.476 19.000 0.037 0.000 0.818 420 A HN 0.381 nan 8.150 nan 0.000 0.443 421 I N -0.089 120.521 120.570 0.067 0.000 2.226 421 I HA -0.219 4.033 4.170 0.136 0.000 0.245 421 I C 1.617 177.742 176.117 0.013 0.000 1.100 421 I CA 1.407 62.733 61.300 0.043 0.000 1.374 421 I CB -0.476 37.528 38.000 0.007 0.000 1.057 421 I HN 0.221 nan 8.210 nan 0.000 0.413 422 D N 0.846 121.234 120.400 -0.020 0.000 2.218 422 D HA -0.156 4.566 4.640 0.136 0.000 0.204 422 D C 1.795 178.105 176.300 0.015 0.000 0.976 422 D CA 1.043 55.027 54.000 -0.026 0.000 0.853 422 D CB -0.185 40.580 40.800 -0.059 0.000 0.939 422 D HN 0.442 nan 8.370 nan 0.000 0.481 423 E N -0.616 119.614 120.200 0.051 0.000 2.502 423 E HA 0.193 4.624 4.350 0.136 0.000 0.194 423 E C 1.048 177.681 176.600 0.056 0.000 1.062 423 E CA 0.332 56.773 56.400 0.068 0.000 0.867 423 E CB 0.383 30.157 29.700 0.124 0.000 0.888 423 E HN 0.290 nan 8.360 nan 0.000 0.510 424 G N 0.850 109.681 108.800 0.051 0.000 2.175 424 G HA2 -0.221 3.820 3.960 0.136 0.000 0.182 424 G HA3 -0.221 3.820 3.960 0.136 0.000 0.182 424 G C 0.327 175.265 174.900 0.063 0.000 1.003 424 G CA -0.232 44.899 45.100 0.052 0.000 0.666 424 G HN 0.401 nan 8.290 nan 0.000 0.506 425 A N 0.277 123.137 122.820 0.066 0.000 2.520 425 A HA 0.498 4.900 4.320 0.136 0.000 0.245 425 A C 0.693 178.348 177.584 0.117 0.000 1.072 425 A CA 0.192 52.278 52.037 0.082 0.000 0.761 425 A CB 0.133 19.177 19.000 0.074 0.000 1.004 425 A HN 0.296 nan 8.150 nan 0.000 0.499 426 N N 2.092 120.867 118.700 0.124 0.000 3.178 426 N HA 0.193 5.015 4.740 0.136 0.000 0.300 426 N C -0.672 174.949 175.510 0.185 0.000 1.242 426 N CA 0.182 53.320 53.050 0.146 0.000 1.192 426 N CB 0.224 38.786 38.487 0.126 0.000 1.463 426 N HN 0.361 nan 8.380 nan 0.000 0.539 427 V N 0.817 120.873 119.914 0.237 0.000 2.407 427 V HA 0.350 4.551 4.120 0.136 0.000 0.278 427 V C 1.166 177.482 176.094 0.369 0.000 1.037 427 V CA -0.452 62.032 62.300 0.307 0.000 0.900 427 V CB 1.295 33.352 31.823 0.390 0.000 0.983 427 V HN 0.395 nan 8.190 nan 0.000 0.459 428 A N 3.587 126.500 122.820 0.156 0.000 2.252 428 A HA 0.722 5.124 4.320 0.136 0.000 0.213 428 A C 0.946 178.189 177.584 -0.568 0.000 1.188 428 A CA 0.694 52.723 52.037 -0.014 0.000 0.863 428 A CB 0.208 19.230 19.000 0.037 0.000 0.893 428 A HN 1.182 nan 8.150 nan 0.000 0.495 429 G N -2.211 106.109 108.800 -0.799 0.000 2.466 429 G HA2 0.447 4.489 3.960 0.136 0.000 0.291 429 G HA3 0.447 4.489 3.960 0.136 0.000 0.291 429 G C -1.957 172.593 174.900 -0.584 0.000 1.460 429 G CA -0.399 43.936 45.100 -1.274 0.000 0.791 429 G HN 0.520 nan 8.290 nan 0.000 0.505 430 Y N -0.243 119.611 120.300 -0.744 0.000 2.441 430 Y HA 0.747 5.381 4.550 0.140 0.000 0.334 430 Y C -1.981 173.736 175.900 -0.305 0.000 1.061 430 Y CA -1.334 56.644 58.100 -0.204 0.000 1.032 430 Y CB 1.849 40.297 38.460 -0.020 0.000 1.266 430 Y HN 0.487 nan 8.280 nan 0.000 0.441 431 F N 4.451 124.028 119.950 -0.622 0.000 2.539 431 F HA 0.740 5.347 4.527 0.133 0.000 0.318 431 F C -0.086 175.403 175.800 -0.520 0.000 1.135 431 F CA -0.828 56.898 58.000 -0.457 0.000 0.915 431 F CB 2.027 40.820 39.000 -0.346 0.000 1.176 431 F HN 0.665 nan 8.300 nan 0.000 0.440 432 A N 4.016 126.702 122.820 -0.224 0.000 2.320 432 A HA 0.245 4.646 4.320 0.136 0.000 0.287 432 A C -0.970 176.645 177.584 0.053 0.000 1.181 432 A CA -0.456 51.552 52.037 -0.047 0.000 0.831 432 A CB 0.310 19.171 19.000 -0.233 0.000 1.102 432 A HN 0.861 nan 8.150 nan 0.000 0.513 433 W N 3.999 125.343 121.300 0.073 0.000 2.387 433 W HA 0.494 5.213 4.660 0.099 0.000 0.310 433 W C -0.460 176.196 176.519 0.229 0.000 1.181 433 W CA 0.035 57.431 57.345 0.086 0.000 1.333 433 W CB 1.276 30.779 29.460 0.072 0.000 1.286 433 W HN 0.670 nan 8.180 nan 0.000 0.455 434 S N 4.480 120.020 115.700 -0.267 0.000 2.627 434 S HA 0.272 4.824 4.470 0.136 0.000 0.283 434 S C 0.438 174.820 174.600 -0.362 0.000 1.127 434 S CA -0.743 57.012 58.200 -0.743 0.000 0.863 434 S CB 1.534 63.935 63.200 -1.331 0.000 1.121 434 S HN 0.522 nan 8.310 nan 0.000 0.479 435 L N 2.980 123.986 121.223 -0.361 0.000 2.021 435 L HA 0.231 4.653 4.340 0.136 0.000 0.215 435 L C -0.140 176.619 176.870 -0.185 0.000 1.074 435 L CA 2.059 56.742 54.840 -0.262 0.000 0.760 435 L CB -0.444 41.498 42.059 -0.194 0.000 0.889 435 L HN 0.647 nan 8.230 nan 0.000 0.433 436 L N -0.551 120.552 121.223 -0.200 0.000 2.388 436 L HA 0.361 4.782 4.340 0.136 0.000 0.264 436 L C -0.725 176.099 176.870 -0.076 0.000 0.998 436 L CA -1.238 53.526 54.840 -0.127 0.000 0.817 436 L CB 1.531 43.518 42.059 -0.119 0.000 1.338 436 L HN -0.181 nan 8.230 nan 0.000 0.414 437 D N 2.165 122.561 120.400 -0.007 0.000 2.488 437 D HA 0.159 4.881 4.640 0.136 0.000 0.238 437 D C -0.433 176.055 176.300 0.313 0.000 1.138 437 D CA 0.697 54.782 54.000 0.142 0.000 0.873 437 D CB 0.586 41.472 40.800 0.143 0.000 1.183 437 D HN 0.656 nan 8.370 nan 0.000 0.458 438 N N -0.390 118.511 118.700 0.335 0.000 3.439 438 N HA 0.278 5.099 4.740 0.136 0.000 0.313 438 N C -1.385 174.157 175.510 0.054 0.000 1.598 438 N CA -0.913 52.329 53.050 0.320 0.000 0.830 438 N CB 0.200 38.746 38.487 0.099 0.000 1.849 438 N HN 0.212 nan 8.380 nan 0.000 0.598 439 F N 0.843 120.621 119.950 -0.286 0.000 2.462 439 F HA 0.341 4.838 4.527 -0.051 0.000 0.360 439 F C 0.428 175.840 175.800 -0.647 0.000 1.134 439 F CA -0.413 57.123 58.000 -0.773 0.000 1.148 439 F CB 0.469 39.050 39.000 -0.699 0.000 1.147 439 F HN 0.613 nan 8.300 nan 0.000 0.550 440 E N 7.415 127.035 120.200 -0.966 0.000 2.280 440 E HA 0.206 4.638 4.350 0.136 0.000 0.279 440 E C -0.226 175.976 176.600 -0.662 0.000 1.325 440 E CA -0.207 55.812 56.400 -0.635 0.000 1.486 440 E CB -0.439 29.214 29.700 -0.079 0.000 1.466 440 E HN 0.745 nan 8.360 nan 0.000 0.473 441 W N 0.598 121.392 121.300 -0.842 0.000 2.259 441 W HA -0.505 4.333 4.660 0.297 0.000 0.293 441 W C 1.362 177.770 176.519 -0.185 0.000 1.351 441 W CA 0.789 57.824 57.345 -0.516 0.000 1.295 441 W CB -1.331 27.994 29.460 -0.225 0.000 0.892 441 W HN 0.262 nan 8.180 nan 0.000 0.520 442 L N 0.017 121.503 121.223 0.439 0.000 2.265 442 L HA -0.142 4.279 4.340 0.136 0.000 0.215 442 L C 2.025 178.975 176.870 0.132 0.000 1.117 442 L CA 1.686 56.743 54.840 0.362 0.000 0.782 442 L CB -0.864 41.393 42.059 0.331 0.000 0.914 442 L HN 0.243 nan 8.230 nan 0.000 0.441 443 S N -0.491 115.220 115.700 0.020 0.000 2.603 443 S HA 0.159 4.710 4.470 0.136 0.000 0.220 443 S C 1.453 175.938 174.600 -0.192 0.000 0.967 443 S CA 0.423 58.598 58.200 -0.041 0.000 0.920 443 S CB 0.004 63.205 63.200 0.001 0.000 0.773 443 S HN 0.660 nan 8.310 nan 0.000 0.529 444 G N 1.752 110.285 108.800 -0.445 0.000 2.634 444 G HA2 -0.348 3.694 3.960 0.136 0.000 0.309 444 G HA3 -0.348 3.694 3.960 0.136 0.000 0.309 444 G C 0.165 174.596 174.900 -0.782 0.000 1.265 444 G CA 0.827 45.515 45.100 -0.686 0.000 0.998 444 G HN 0.542 nan 8.290 nan 0.000 0.551 445 Y N 1.811 121.985 120.300 -0.210 0.000 2.532 445 Y HA 0.345 4.872 4.550 -0.039 0.000 0.283 445 Y C 2.641 178.458 175.900 -0.138 0.000 1.181 445 Y CA 0.975 58.888 58.100 -0.311 0.000 1.256 445 Y CB 0.144 38.260 38.460 -0.573 0.000 1.112 445 Y HN 0.620 nan 8.280 nan 0.000 0.521 446 T N -4.061 110.481 114.554 -0.020 0.000 3.107 446 T HA 0.095 4.527 4.350 0.136 0.000 0.249 446 T C 0.576 175.291 174.700 0.025 0.000 1.096 446 T CA 0.122 62.243 62.100 0.034 0.000 1.012 446 T CB 0.088 68.970 68.868 0.024 0.000 0.977 446 T HN 0.106 nan 8.240 nan 0.000 0.527 447 S N 0.517 116.218 115.700 0.002 0.000 2.647 447 S HA 0.635 5.187 4.470 0.136 0.000 0.300 447 S C -1.531 173.089 174.600 0.033 0.000 1.129 447 S CA -0.804 57.386 58.200 -0.017 0.000 1.029 447 S CB 0.942 64.152 63.200 0.017 0.000 1.007 447 S HN 0.175 nan 8.310 nan 0.000 0.484 448 K N 4.118 124.507 120.400 -0.018 0.000 2.414 448 K HA 0.447 4.849 4.320 0.136 0.000 0.251 448 K C -0.590 175.990 176.600 -0.033 0.000 1.037 448 K CA -0.220 56.099 56.287 0.053 0.000 0.980 448 K CB 0.272 32.815 32.500 0.072 0.000 1.280 448 K HN 0.613 nan 8.250 nan 0.000 0.451 449 F N 0.162 120.172 119.950 0.101 0.000 2.776 449 F HA 0.207 4.807 4.527 0.120 0.000 0.300 449 F C 1.464 177.288 175.800 0.040 0.000 1.116 449 F CA -0.282 57.785 58.000 0.112 0.000 1.375 449 F CB 0.407 39.580 39.000 0.287 0.000 1.109 449 F HN 0.531 nan 8.300 nan 0.000 0.585 450 G N 0.726 109.623 108.800 0.163 0.000 2.503 450 G HA2 0.309 4.351 3.960 0.136 0.000 0.257 450 G HA3 0.309 4.351 3.960 0.136 0.000 0.257 450 G C 1.085 176.065 174.900 0.132 0.000 1.214 450 G CA -0.405 44.736 45.100 0.069 0.000 0.839 450 G HN 0.407 nan 8.290 nan 0.000 0.559 451 I N -1.116 119.521 120.570 0.112 0.000 3.251 451 I HA 0.225 4.477 4.170 0.136 0.000 0.277 451 I C -0.182 176.008 176.117 0.122 0.000 1.268 451 I CA 0.046 61.451 61.300 0.175 0.000 1.449 451 I CB -0.007 38.115 38.000 0.205 0.000 1.083 451 I HN 0.002 nan 8.210 nan 0.000 0.464 452 V N 1.514 121.463 119.914 0.059 0.000 2.448 452 V HA 0.255 4.456 4.120 0.136 0.000 0.295 452 V C -0.648 175.489 176.094 0.071 0.000 1.025 452 V CA -0.739 61.591 62.300 0.049 0.000 0.859 452 V CB 1.314 33.117 31.823 -0.035 0.000 0.988 452 V HN 0.211 nan 8.190 nan 0.000 0.431 453 Y N 5.256 125.560 120.300 0.005 0.000 2.425 453 Y HA 0.469 5.111 4.550 0.153 0.000 0.331 453 Y C -0.201 175.629 175.900 -0.116 0.000 1.157 453 Y CA -0.153 57.922 58.100 -0.041 0.000 1.372 453 Y CB 1.094 39.583 38.460 0.048 0.000 1.253 453 Y HN 0.375 nan 8.280 nan 0.000 0.536 454 V N 7.048 126.400 119.914 -0.938 0.000 2.378 454 V HA 0.135 4.337 4.120 0.136 0.000 0.288 454 V C -0.483 174.672 176.094 -1.564 0.000 1.016 454 V CA -1.144 60.489 62.300 -1.112 0.000 0.840 454 V CB 1.403 32.545 31.823 -1.135 0.000 0.994 454 V HN 0.751 nan 8.190 nan 0.000 0.431 455 D N 3.767 123.487 120.400 -1.133 0.000 2.346 455 D HA 0.116 4.838 4.640 0.136 0.000 0.260 455 D C 0.502 176.481 176.300 -0.534 0.000 1.252 455 D CA -0.003 53.617 54.000 -0.634 0.000 0.895 455 D CB 0.831 41.552 40.800 -0.131 0.000 1.097 455 D HN 0.403 nan 8.370 nan 0.000 0.489 456 F N 2.744 122.556 119.950 -0.231 0.000 2.802 456 F HA 0.018 4.584 4.527 0.064 0.000 0.300 456 F C 1.967 177.665 175.800 -0.169 0.000 1.168 456 F CA 0.012 57.871 58.000 -0.235 0.000 1.433 456 F CB -0.020 38.791 39.000 -0.314 0.000 1.115 456 F HN 0.354 nan 8.300 nan 0.000 0.582 457 N N -0.634 118.075 118.700 0.015 0.000 2.278 457 N HA -0.073 4.748 4.740 0.136 0.000 0.181 457 N C 2.106 177.604 175.510 -0.019 0.000 1.023 457 N CA 1.976 55.032 53.050 0.010 0.000 0.862 457 N CB -0.598 37.909 38.487 0.034 0.000 1.003 457 N HN 0.277 nan 8.380 nan 0.000 0.431 458 T N -1.583 112.945 114.554 -0.042 0.000 3.037 458 T HA 0.273 4.705 4.350 0.136 0.000 0.251 458 T C 1.116 175.758 174.700 -0.096 0.000 1.079 458 T CA -0.005 62.066 62.100 -0.048 0.000 1.067 458 T CB 0.210 69.067 68.868 -0.018 0.000 0.948 458 T HN 0.172 nan 8.240 nan 0.000 0.496 459 L N -0.272 120.850 121.223 -0.169 0.000 4.884 459 L HA -0.179 4.243 4.340 0.136 0.000 0.430 459 L C -0.015 176.697 176.870 -0.263 0.000 1.087 459 L CA 0.451 55.146 54.840 -0.242 0.000 1.033 459 L CB -2.066 39.904 42.059 -0.148 0.000 2.030 459 L HN 0.457 nan 8.230 nan 0.000 0.762 460 E N 0.490 120.552 120.200 -0.230 0.000 2.413 460 E HA 0.269 4.700 4.350 0.136 0.000 0.263 460 E C 0.355 176.726 176.600 -0.382 0.000 1.015 460 E CA -0.246 55.993 56.400 -0.269 0.000 0.916 460 E CB 0.501 30.075 29.700 -0.211 0.000 0.947 460 E HN 0.069 nan 8.360 nan 0.000 0.440 461 R N 1.454 121.714 120.500 -0.400 0.000 2.368 461 R HA 0.384 4.805 4.340 0.136 0.000 0.302 461 R C -1.066 174.981 176.300 -0.423 0.000 1.002 461 R CA -0.373 55.526 56.100 -0.335 0.000 0.929 461 R CB 0.849 31.015 30.300 -0.223 0.000 1.073 461 R HN 0.486 nan 8.270 nan 0.000 0.464 462 H N 2.120 121.214 119.070 0.040 0.000 3.013 462 H HA 0.298 4.934 4.556 0.134 0.000 0.326 462 H C -2.363 173.041 175.328 0.128 0.000 0.973 462 H CA -2.050 54.079 56.048 0.135 0.000 1.369 462 H CB 1.609 31.526 29.762 0.260 0.000 1.598 462 H HN 0.392 nan 8.280 nan 0.000 0.518 463 P HA -0.013 nan 4.420 nan 0.000 0.264 463 P C -0.282 177.110 177.300 0.153 0.000 1.193 463 P CA 0.082 63.192 63.100 0.017 0.000 0.763 463 P CB 0.880 32.395 31.700 -0.309 0.000 0.810 464 K N 1.986 122.484 120.400 0.164 0.000 2.127 464 K HA 0.457 4.859 4.320 0.136 0.000 0.240 464 K C 1.527 178.331 176.600 0.340 0.000 1.024 464 K CA -0.573 55.866 56.287 0.253 0.000 0.918 464 K CB 0.364 33.007 32.500 0.238 0.000 1.108 464 K HN 0.263 nan 8.250 nan 0.000 0.485 465 A N 0.878 123.940 122.820 0.403 0.000 1.940 465 A HA -0.218 4.184 4.320 0.136 0.000 0.219 465 A C 2.172 180.065 177.584 0.515 0.000 1.176 465 A CA 2.373 54.736 52.037 0.544 0.000 0.631 465 A CB -1.052 18.221 19.000 0.455 0.000 0.814 465 A HN 0.792 nan 8.150 nan 0.000 0.446 466 S N 0.349 116.266 115.700 0.361 0.000 2.383 466 S HA -0.062 4.489 4.470 0.136 0.000 0.229 466 S C 2.085 176.938 174.600 0.423 0.000 1.030 466 S CA 1.476 59.879 58.200 0.338 0.000 1.002 466 S CB -0.810 62.609 63.200 0.365 0.000 0.829 466 S HN 0.965 nan 8.310 nan 0.000 0.467 467 A N 0.967 123.976 122.820 0.314 0.000 1.877 467 A HA 0.016 4.417 4.320 0.136 0.000 0.216 467 A C 2.038 179.699 177.584 0.129 0.000 1.186 467 A CA 1.411 53.574 52.037 0.211 0.000 0.620 467 A CB -1.202 17.777 19.000 -0.036 0.000 0.822 467 A HN 0.641 nan 8.150 nan 0.000 0.443 468 Y N -2.678 117.818 120.300 0.325 0.000 2.242 468 Y HA -0.227 4.407 4.550 0.140 0.000 0.291 468 Y C 2.231 178.325 175.900 0.324 0.000 1.137 468 Y CA 1.230 59.522 58.100 0.320 0.000 1.181 468 Y CB -0.378 38.311 38.460 0.381 0.000 0.989 468 Y HN 0.601 nan 8.280 nan 0.000 0.527 469 W N 0.075 121.467 121.300 0.153 0.000 2.335 469 W HA -0.291 4.449 4.660 0.134 0.000 0.311 469 W C 1.703 177.980 176.519 -0.404 0.000 1.213 469 W CA 1.892 58.940 57.345 -0.496 0.000 1.274 469 W CB -0.749 28.198 29.460 -0.855 0.000 1.148 469 W HN 0.020 nan 8.180 nan 0.000 0.498 470 F N 0.321 120.269 119.950 -0.003 0.000 2.102 470 F HA -0.165 4.445 4.527 0.139 0.000 0.298 470 F C 2.762 178.260 175.800 -0.504 0.000 1.105 470 F CA 2.345 60.152 58.000 -0.321 0.000 1.239 470 F CB -1.195 37.678 39.000 -0.212 0.000 0.991 470 F HN -0.172 nan 8.300 nan 0.000 0.474 471 R N 0.447 120.882 120.500 -0.108 0.000 2.091 471 R HA -0.180 4.242 4.340 0.136 0.000 0.238 471 R C 1.830 178.027 176.300 -0.171 0.000 1.136 471 R CA 2.084 58.099 56.100 -0.143 0.000 0.959 471 R CB -0.420 29.893 30.300 0.022 0.000 0.856 471 R HN 0.157 nan 8.270 nan 0.000 0.437 472 D N 0.205 120.526 120.400 -0.131 0.000 2.084 472 D HA -0.212 4.509 4.640 0.136 0.000 0.194 472 D C 1.838 177.920 176.300 -0.363 0.000 0.990 472 D CA 1.144 55.051 54.000 -0.155 0.000 0.826 472 D CB -0.236 40.566 40.800 0.004 0.000 0.971 472 D HN 0.208 nan 8.370 nan 0.000 0.453 473 M N 0.107 119.306 119.600 -0.668 0.000 2.149 473 M HA -0.097 4.464 4.480 0.136 0.000 0.261 473 M C 1.538 177.493 176.300 -0.576 0.000 1.064 473 M CA 1.168 56.004 55.300 -0.773 0.000 1.102 473 M CB -0.165 31.659 32.600 -1.294 0.000 1.369 473 M HN 0.021 nan 8.290 nan 0.000 0.408 474 L N 0.447 121.328 121.223 -0.570 0.000 2.607 474 L HA 0.064 4.485 4.340 0.136 0.000 0.228 474 L C 0.653 177.216 176.870 -0.511 0.000 1.123 474 L CA -0.284 54.201 54.840 -0.592 0.000 0.890 474 L CB -0.291 41.351 42.059 -0.694 0.000 1.103 474 L HN 0.208 nan 8.230 nan 0.000 0.468 475 K N -0.126 120.066 120.400 -0.347 0.000 2.489 475 K HA 0.068 4.469 4.320 0.136 0.000 0.278 475 K C -0.523 175.950 176.600 -0.212 0.000 1.000 475 K CA -0.134 56.018 56.287 -0.225 0.000 1.012 475 K CB 0.546 32.979 32.500 -0.112 0.000 0.903 475 K HN 0.080 nan 8.250 nan 0.000 0.485 476 H N 0.000 119.031 119.070 -0.065 0.000 2.539 476 H HA 0.000 4.637 4.556 0.135 0.000 0.296 476 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 476 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496