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 1eke_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIIGIDEAGR GPVLGPXVVC AFAIEKEREE ELKKLGVKXX XELTKNKRAY DATA SEQUENCE LKKLLENLGY VEKRILEAEE INQLXNSINL NDIEINAFSK VAKNLIEKLN DATA SEQUENCE IRDDEIEIYI DACSTNTKKF EDSFKDKIED IIKERNLNIK IIAEHKADAK DATA SEQUENCE YPVVSAASII AKAERDEIID YYKKIYGDIG SGYPSDPKTI KFLEDYFKKH DATA SEQUENCE KKLPDIARTH WKTCKRILDK SKQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.170 176.117 0.088 0.000 1.063 2 I CA 0.000 61.335 61.300 0.058 0.000 1.566 2 I CB 0.000 38.017 38.000 0.028 0.000 1.214 3 I N 6.097 126.737 120.570 0.116 0.000 2.404 3 I HA 0.559 4.728 4.170 -0.002 0.000 0.293 3 I C 0.031 176.256 176.117 0.180 0.000 0.992 3 I CA -0.551 60.856 61.300 0.177 0.000 1.149 3 I CB 1.772 39.876 38.000 0.173 0.000 1.315 3 I HN 0.333 nan 8.210 nan 0.000 0.446 4 I N 4.426 125.127 120.570 0.218 0.000 2.498 4 I HA 0.566 4.734 4.170 -0.002 0.000 0.290 4 I C 0.273 176.539 176.117 0.249 0.000 1.032 4 I CA -0.563 60.856 61.300 0.198 0.000 1.073 4 I CB 2.447 40.532 38.000 0.140 0.000 1.251 4 I HN 0.629 nan 8.210 nan 0.000 0.426 5 G N 6.747 115.693 108.800 0.243 0.000 2.461 5 G HA2 0.808 4.767 3.960 -0.002 0.000 0.323 5 G HA3 0.808 4.767 3.960 -0.002 0.000 0.323 5 G C -0.946 174.039 174.900 0.141 0.000 1.229 5 G CA -0.441 44.783 45.100 0.206 0.000 0.941 5 G HN 0.476 nan 8.290 nan 0.000 0.477 6 I N 1.856 122.479 120.570 0.088 0.000 2.499 6 I HA 0.442 4.611 4.170 -0.002 0.000 0.288 6 I C -1.144 174.942 176.117 -0.052 0.000 1.048 6 I CA -0.709 60.572 61.300 -0.031 0.000 1.062 6 I CB 2.422 40.389 38.000 -0.055 0.000 1.238 6 I HN 0.352 nan 8.210 nan 0.000 0.426 7 D N 4.403 124.708 120.400 -0.158 0.000 2.752 7 D HA 0.537 5.176 4.640 -0.002 0.000 0.313 7 D C -1.455 174.752 176.300 -0.156 0.000 1.225 7 D CA -0.125 53.840 54.000 -0.058 0.000 0.976 7 D CB 2.665 43.478 40.800 0.022 0.000 1.443 7 D HN 0.718 nan 8.370 nan 0.000 0.515 8 E N -0.792 119.420 120.200 0.021 0.000 2.449 8 E HA 0.766 5.115 4.350 -0.002 0.000 0.278 8 E C -1.704 174.943 176.600 0.077 0.000 0.992 8 E CA -1.180 55.245 56.400 0.042 0.000 0.807 8 E CB 1.723 31.531 29.700 0.181 0.000 1.350 8 E HN 0.352 nan 8.360 nan 0.000 0.462 9 A N -0.176 122.687 122.820 0.072 0.000 2.498 9 A HA 0.745 5.063 4.320 -0.002 0.000 0.298 9 A C 0.483 178.115 177.584 0.079 0.000 1.075 9 A CA -0.295 51.787 52.037 0.074 0.000 0.714 9 A CB 1.296 20.324 19.000 0.047 0.000 1.299 9 A HN 1.576 nan 8.150 nan 0.000 0.407 10 G N 0.451 109.304 108.800 0.088 0.000 2.182 10 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.248 10 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.248 10 G C 0.822 175.763 174.900 0.069 0.000 1.042 10 G CA 0.831 45.960 45.100 0.049 0.000 0.775 10 G HN 1.027 nan 8.290 nan 0.000 0.501 11 R N -0.284 120.304 120.500 0.146 0.000 2.075 11 R HA 0.065 4.404 4.340 -0.002 0.000 0.226 11 R C 2.713 179.190 176.300 0.294 0.000 1.114 11 R CA 1.947 58.173 56.100 0.210 0.000 0.972 11 R CB -0.510 29.912 30.300 0.203 0.000 0.869 11 R HN 0.442 nan 8.270 nan 0.000 0.437 12 G N 0.753 109.711 108.800 0.263 0.000 2.453 12 G HA2 0.050 4.009 3.960 -0.002 0.000 0.215 12 G HA3 0.050 4.009 3.960 -0.002 0.000 0.215 12 G C -1.773 173.185 174.900 0.096 0.000 1.147 12 G CA -0.311 44.994 45.100 0.342 0.000 0.802 12 G HN 0.300 nan 8.290 nan 0.000 0.535 13 P HA 0.084 nan 4.420 nan 0.000 0.267 13 P C 1.136 177.988 177.300 -0.748 0.000 1.201 13 P CA 0.076 62.684 63.100 -0.819 0.000 0.775 13 P CB 1.325 32.582 31.700 -0.738 0.000 0.854 14 V N 0.052 119.621 119.914 -0.576 0.000 3.573 14 V HA 0.136 4.255 4.120 -0.002 0.000 0.270 14 V C 0.385 176.164 176.094 -0.525 0.000 1.221 14 V CA 0.837 62.767 62.300 -0.616 0.000 1.163 14 V CB -1.367 30.369 31.823 -0.145 0.000 0.847 14 V HN 0.345 nan 8.190 nan 0.000 0.468 15 L N -2.906 118.053 121.223 -0.441 0.000 2.397 15 L HA 1.100 5.438 4.340 -0.002 0.000 0.251 15 L C 0.067 176.795 176.870 -0.236 0.000 1.064 15 L CA -0.305 54.356 54.840 -0.298 0.000 0.859 15 L CB 0.745 42.697 42.059 -0.179 0.000 1.468 15 L HN 0.624 nan 8.230 nan 0.000 0.411 16 G N -0.559 108.172 108.800 -0.115 0.000 2.796 16 G HA2 0.034 3.993 3.960 -0.002 0.000 0.571 16 G HA3 0.034 3.993 3.960 -0.002 0.000 0.571 16 G C -2.938 171.946 174.900 -0.026 0.000 1.370 16 G CA -0.272 44.844 45.100 0.028 0.000 0.856 16 G HN 0.816 nan 8.290 nan 0.000 0.538 20 V N 3.267 123.173 119.914 -0.013 0.000 2.495 20 V HA 0.722 4.841 4.120 -0.002 0.000 0.298 20 V C -0.268 175.760 176.094 -0.111 0.000 1.031 20 V CA -0.416 61.818 62.300 -0.110 0.000 0.871 20 V CB 1.757 33.516 31.823 -0.106 0.000 0.988 20 V HN 1.084 nan 8.190 nan 0.000 0.432 21 C N 4.644 123.854 119.300 -0.149 0.000 2.626 21 C HA 0.932 5.390 4.460 -0.002 0.000 0.310 21 C C -0.009 174.943 174.990 -0.063 0.000 1.191 21 C CA -0.172 58.807 59.018 -0.066 0.000 1.517 21 C CB 0.825 28.559 27.740 -0.010 0.000 2.102 21 C HN 1.129 nan 8.230 nan 0.000 0.479 22 A N 4.396 127.221 122.820 0.007 0.000 2.330 22 A HA 0.768 5.087 4.320 -0.002 0.000 0.313 22 A C -1.239 176.424 177.584 0.132 0.000 1.124 22 A CA -0.315 51.755 52.037 0.055 0.000 0.774 22 A CB 0.696 19.723 19.000 0.045 0.000 1.198 22 A HN 1.063 nan 8.150 nan 0.000 0.465 23 F N 2.904 122.869 119.950 0.026 0.000 2.444 23 F HA 0.695 5.221 4.527 -0.002 0.000 0.342 23 F C 0.139 175.984 175.800 0.075 0.000 1.121 23 F CA -0.290 57.734 58.000 0.040 0.000 0.997 23 F CB 1.413 40.422 39.000 0.016 0.000 1.130 23 F HN 0.761 nan 8.300 nan 0.000 0.454 24 A N 7.358 129.918 122.820 -0.434 0.000 2.374 24 A HA 0.876 5.194 4.320 -0.002 0.000 0.317 24 A C -1.583 175.830 177.584 -0.286 0.000 1.094 24 A CA -0.769 51.163 52.037 -0.175 0.000 0.765 24 A CB 1.336 20.334 19.000 -0.004 0.000 1.268 24 A HN 0.930 nan 8.150 nan 0.000 0.438 25 I N 0.133 120.684 120.570 -0.031 0.000 2.828 25 I HA 0.268 4.437 4.170 -0.002 0.000 0.295 25 I C -0.976 175.197 176.117 0.092 0.000 1.459 25 I CA -0.545 60.763 61.300 0.015 0.000 1.015 25 I CB 1.852 39.872 38.000 0.033 0.000 1.345 25 I HN 0.673 nan 8.210 nan 0.000 0.449 26 E N 5.219 125.479 120.200 0.100 0.000 2.376 26 E HA -0.013 4.335 4.350 -0.002 0.000 0.266 26 E C 0.330 176.974 176.600 0.072 0.000 1.009 26 E CA 0.137 56.588 56.400 0.084 0.000 0.902 26 E CB 1.252 30.998 29.700 0.078 0.000 0.972 26 E HN 0.470 nan 8.360 nan 0.000 0.439 27 K N 3.043 123.484 120.400 0.069 0.000 2.211 27 K HA -0.205 4.114 4.320 -0.002 0.000 0.204 27 K C 0.884 177.515 176.600 0.052 0.000 1.047 27 K CA 1.437 57.763 56.287 0.065 0.000 0.935 27 K CB 0.225 32.764 32.500 0.065 0.000 0.728 27 K HN 0.299 nan 8.250 nan 0.000 0.452 28 E N 0.111 120.338 120.200 0.045 0.000 2.265 28 E HA -0.114 4.235 4.350 -0.002 0.000 0.196 28 E C 1.202 177.822 176.600 0.034 0.000 0.996 28 E CA 0.895 57.317 56.400 0.036 0.000 0.832 28 E CB 0.113 29.832 29.700 0.032 0.000 0.756 28 E HN 0.212 nan 8.360 nan 0.000 0.491 29 R N 0.405 120.929 120.500 0.039 0.000 2.427 29 R HA 0.118 4.456 4.340 -0.002 0.000 0.262 29 R C 1.230 177.558 176.300 0.045 0.000 0.943 29 R CA -0.018 56.103 56.100 0.035 0.000 1.081 29 R CB 0.268 30.584 30.300 0.027 0.000 1.166 29 R HN 0.242 nan 8.270 nan 0.000 0.534 30 E N 1.476 121.706 120.200 0.051 0.000 2.204 30 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 30 E C 0.899 177.519 176.600 0.033 0.000 0.990 30 E CA 1.136 57.569 56.400 0.054 0.000 0.821 30 E CB 0.361 30.090 29.700 0.048 0.000 0.750 30 E HN 0.138 nan 8.360 nan 0.000 0.477 31 E N 0.698 120.912 120.200 0.024 0.000 2.204 31 E HA -0.146 4.202 4.350 -0.002 0.000 0.194 31 E C 1.506 178.112 176.600 0.010 0.000 0.989 31 E CA 0.890 57.298 56.400 0.013 0.000 0.824 31 E CB 0.078 29.785 29.700 0.012 0.000 0.756 31 E HN 0.329 nan 8.360 nan 0.000 0.477 32 E N -0.456 119.754 120.200 0.017 0.000 2.268 32 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 32 E C 1.767 178.373 176.600 0.010 0.000 0.995 32 E CA 0.571 56.979 56.400 0.012 0.000 0.836 32 E CB 0.016 29.725 29.700 0.014 0.000 0.763 32 E HN 0.181 nan 8.360 nan 0.000 0.491 33 L N 1.039 122.273 121.223 0.019 0.000 2.168 33 L HA -0.021 4.318 4.340 -0.002 0.000 0.203 33 L C 1.785 178.634 176.870 -0.035 0.000 1.078 33 L CA 1.548 56.386 54.840 -0.003 0.000 0.780 33 L CB 0.058 42.134 42.059 0.029 0.000 0.939 33 L HN -0.205 nan 8.230 nan 0.000 0.451 34 K N -0.086 120.302 120.400 -0.021 0.000 2.147 34 K HA -0.210 4.109 4.320 -0.002 0.000 0.205 34 K C 2.012 178.598 176.600 -0.025 0.000 1.049 34 K CA 1.227 57.497 56.287 -0.028 0.000 0.936 34 K CB -0.145 32.344 32.500 -0.018 0.000 0.722 34 K HN 0.098 nan 8.250 nan 0.000 0.446 35 K N 1.794 122.185 120.400 -0.016 0.000 2.281 35 K HA -0.099 4.219 4.320 -0.002 0.000 0.203 35 K C 1.509 178.101 176.600 -0.014 0.000 1.046 35 K CA 1.089 57.369 56.287 -0.011 0.000 0.938 35 K CB -0.132 32.365 32.500 -0.005 0.000 0.737 35 K HN 0.120 nan 8.250 nan 0.000 0.458 36 L N -1.084 120.123 121.223 -0.027 0.000 2.509 36 L HA 0.181 4.519 4.340 -0.002 0.000 0.222 36 L C 1.166 178.017 176.870 -0.032 0.000 1.123 36 L CA 0.380 55.201 54.840 -0.031 0.000 0.856 36 L CB -0.306 41.718 42.059 -0.059 0.000 0.985 36 L HN 0.489 nan 8.230 nan 0.000 0.456 37 G N 0.614 109.392 108.800 -0.037 0.000 2.225 37 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.267 37 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.267 37 G C 0.990 175.861 174.900 -0.049 0.000 1.024 37 G CA 0.543 45.621 45.100 -0.037 0.000 0.784 37 G HN 0.301 nan 8.290 nan 0.000 0.507 38 V N -2.142 117.729 119.914 -0.071 0.000 2.546 38 V HA 0.006 4.125 4.120 -0.002 0.000 0.254 38 V C 1.638 177.685 176.094 -0.077 0.000 1.076 38 V CA 2.357 64.604 62.300 -0.089 0.000 1.087 38 V CB -0.696 31.042 31.823 -0.143 0.000 0.674 38 V HN 1.024 nan 8.190 nan 0.000 0.470 44 L N 0.259 121.480 121.223 -0.003 0.000 2.479 44 L HA 0.824 5.163 4.340 -0.002 0.000 0.255 44 L C 0.763 177.636 176.870 0.004 0.000 1.026 44 L CA -0.796 54.045 54.840 0.001 0.000 0.842 44 L CB 2.640 44.702 42.059 0.005 0.000 1.444 44 L HN 0.983 nan 8.230 nan 0.000 0.409 45 T N -2.955 111.602 114.554 0.005 0.000 2.802 45 T HA 0.154 4.503 4.350 -0.002 0.000 0.305 45 T C 0.718 175.425 174.700 0.012 0.000 1.053 45 T CA -0.462 61.642 62.100 0.006 0.000 1.058 45 T CB 0.818 69.687 68.868 0.002 0.000 0.988 45 T HN 0.597 nan 8.240 nan 0.000 0.539 46 K N 0.890 121.297 120.400 0.012 0.000 2.362 46 K HA -0.059 4.259 4.320 -0.002 0.000 0.200 46 K C 1.774 178.388 176.600 0.023 0.000 1.046 46 K CA 0.858 57.155 56.287 0.016 0.000 0.952 46 K CB -0.185 32.323 32.500 0.013 0.000 0.753 46 K HN 0.493 nan 8.250 nan 0.000 0.466 47 N N 1.154 119.866 118.700 0.021 0.000 2.148 47 N HA -0.102 4.637 4.740 -0.002 0.000 0.186 47 N C 1.540 177.083 175.510 0.053 0.000 1.031 47 N CA 1.039 54.104 53.050 0.025 0.000 0.848 47 N CB 0.042 38.530 38.487 0.001 0.000 1.005 47 N HN 0.059 nan 8.380 nan 0.000 0.427 48 K N 0.779 121.206 120.400 0.045 0.000 2.148 48 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 48 K C 2.051 178.720 176.600 0.116 0.000 1.050 48 K CA 0.801 57.139 56.287 0.085 0.000 0.942 48 K CB 0.164 32.691 32.500 0.046 0.000 0.724 48 K HN 0.040 nan 8.250 nan 0.000 0.446 49 R N -0.033 120.505 120.500 0.064 0.000 2.073 49 R HA -0.038 4.301 4.340 -0.002 0.000 0.229 49 R C 2.082 178.407 176.300 0.041 0.000 1.120 49 R CA 1.195 57.318 56.100 0.038 0.000 0.967 49 R CB -0.203 30.109 30.300 0.019 0.000 0.862 49 R HN 0.224 nan 8.270 nan 0.000 0.436 50 A N -0.019 122.835 122.820 0.058 0.000 1.972 50 A HA -0.203 4.115 4.320 -0.002 0.000 0.219 50 A C 1.919 179.553 177.584 0.083 0.000 1.169 50 A CA 1.112 53.181 52.037 0.053 0.000 0.635 50 A CB -0.714 18.319 19.000 0.055 0.000 0.810 50 A HN 0.578 nan 8.150 nan 0.000 0.446 51 Y N 0.381 120.673 120.300 -0.013 0.000 2.133 51 Y HA -0.103 4.446 4.550 -0.002 0.000 0.287 51 Y C 1.971 177.861 175.900 -0.016 0.000 1.134 51 Y CA 1.614 59.706 58.100 -0.013 0.000 1.133 51 Y CB -0.410 38.042 38.460 -0.014 0.000 0.987 51 Y HN 0.201 nan 8.280 nan 0.000 0.502 52 L N 0.460 121.642 121.223 -0.067 0.000 2.079 52 L HA -0.262 4.076 4.340 -0.002 0.000 0.210 52 L C 2.639 179.416 176.870 -0.155 0.000 1.081 52 L CA 1.961 56.706 54.840 -0.158 0.000 0.752 52 L CB -0.594 41.429 42.059 -0.059 0.000 0.896 52 L HN 0.209 nan 8.230 nan 0.000 0.433 53 K N 0.732 121.079 120.400 -0.088 0.000 2.063 53 K HA -0.265 4.054 4.320 -0.002 0.000 0.208 53 K C 2.199 178.755 176.600 -0.074 0.000 1.048 53 K CA 1.662 57.911 56.287 -0.062 0.000 0.928 53 K CB 0.018 32.501 32.500 -0.028 0.000 0.713 53 K HN 0.131 nan 8.250 nan 0.000 0.442 54 K N 0.624 120.959 120.400 -0.108 0.000 2.057 54 K HA -0.068 4.250 4.320 -0.002 0.000 0.206 54 K C 2.194 178.706 176.600 -0.148 0.000 1.050 54 K CA 1.076 57.298 56.287 -0.108 0.000 0.935 54 K CB -0.020 32.419 32.500 -0.102 0.000 0.715 54 K HN 0.140 nan 8.250 nan 0.000 0.439 55 L N 0.816 121.883 121.223 -0.261 0.000 2.046 55 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 55 L C 2.353 179.159 176.870 -0.106 0.000 1.077 55 L CA 1.079 55.780 54.840 -0.231 0.000 0.747 55 L CB -0.461 41.391 42.059 -0.344 0.000 0.896 55 L HN 0.229 nan 8.230 nan 0.000 0.432 56 L N -0.426 120.749 121.223 -0.080 0.000 2.046 56 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 56 L C 2.448 179.418 176.870 0.167 0.000 1.077 56 L CA 1.271 56.137 54.840 0.044 0.000 0.747 56 L CB -0.484 41.543 42.059 -0.053 0.000 0.896 56 L HN 0.282 nan 8.230 nan 0.000 0.432 57 E N -0.330 119.908 120.200 0.064 0.000 2.338 57 E HA -0.198 4.150 4.350 -0.002 0.000 0.197 57 E C 1.701 178.288 176.600 -0.021 0.000 1.007 57 E CA 0.814 57.238 56.400 0.040 0.000 0.849 57 E CB -0.156 29.553 29.700 0.014 0.000 0.774 57 E HN 0.539 nan 8.360 nan 0.000 0.506 58 N N 0.463 119.142 118.700 -0.034 0.000 2.368 58 N HA -0.094 4.645 4.740 -0.002 0.000 0.176 58 N C 1.982 177.440 175.510 -0.086 0.000 1.021 58 N CA 0.063 53.075 53.050 -0.063 0.000 0.888 58 N CB 0.222 38.673 38.487 -0.060 0.000 0.995 58 N HN 0.045 nan 8.380 nan 0.000 0.437 59 L N 0.989 122.188 121.223 -0.040 0.000 1.988 59 L HA 0.225 4.564 4.340 -0.002 0.000 0.207 59 L C 1.169 177.947 176.870 -0.154 0.000 1.071 59 L CA 1.615 56.435 54.840 -0.033 0.000 0.744 59 L CB -0.889 41.216 42.059 0.078 0.000 0.893 59 L HN 0.116 nan 8.230 nan 0.000 0.433 60 G N -3.186 105.505 108.800 -0.182 0.000 2.938 60 G HA2 0.334 4.293 3.960 -0.002 0.000 0.258 60 G HA3 0.334 4.293 3.960 -0.002 0.000 0.258 60 G C -1.632 172.825 174.900 -0.738 0.000 1.356 60 G CA -0.555 44.138 45.100 -0.678 0.000 1.052 60 G HN 0.075 nan 8.290 nan 0.000 0.550 61 Y N -0.298 119.712 120.300 -0.483 0.000 2.353 61 Y HA 0.474 5.023 4.550 -0.002 0.000 0.340 61 Y C 0.032 175.756 175.900 -0.293 0.000 0.972 61 Y CA -0.572 57.358 58.100 -0.283 0.000 1.157 61 Y CB 1.831 40.165 38.460 -0.209 0.000 1.157 61 Y HN 0.091 nan 8.280 nan 0.000 0.495 62 V N 3.366 123.264 119.914 -0.027 0.000 2.384 62 V HA 0.353 4.471 4.120 -0.002 0.000 0.287 62 V C -0.481 175.636 176.094 0.038 0.000 1.020 62 V CA -0.846 61.468 62.300 0.024 0.000 0.850 62 V CB 1.557 33.428 31.823 0.080 0.000 0.987 62 V HN 0.593 nan 8.190 nan 0.000 0.436 63 E N 4.407 124.629 120.200 0.037 0.000 2.145 63 E HA 0.557 4.906 4.350 -0.002 0.000 0.270 63 E C -0.868 175.744 176.600 0.020 0.000 0.906 63 E CA -0.416 55.999 56.400 0.026 0.000 0.761 63 E CB 1.243 30.956 29.700 0.022 0.000 1.116 63 E HN 0.618 nan 8.360 nan 0.000 0.408 64 K N 2.985 123.394 120.400 0.015 0.000 2.318 64 K HA 0.612 4.930 4.320 -0.002 0.000 0.249 64 K C -0.865 175.740 176.600 0.008 0.000 0.942 64 K CA -1.243 55.048 56.287 0.007 0.000 0.808 64 K CB 2.126 34.631 32.500 0.008 0.000 1.189 64 K HN 0.199 nan 8.250 nan 0.000 0.428 65 R N 2.443 122.946 120.500 0.006 0.000 2.502 65 R HA 0.401 4.740 4.340 -0.002 0.000 0.300 65 R C -1.783 174.530 176.300 0.022 0.000 0.984 65 R CA -0.483 55.628 56.100 0.019 0.000 0.882 65 R CB 0.563 30.882 30.300 0.032 0.000 1.180 65 R HN 0.476 nan 8.270 nan 0.000 0.444 66 I N 5.747 126.331 120.570 0.023 0.000 2.362 66 I HA 0.350 4.519 4.170 -0.002 0.000 0.289 66 I C -0.911 175.226 176.117 0.034 0.000 0.994 66 I CA -0.445 60.869 61.300 0.024 0.000 1.158 66 I CB 1.680 39.687 38.000 0.012 0.000 1.315 66 I HN 0.502 nan 8.210 nan 0.000 0.451 67 L N 6.772 128.020 121.223 0.042 0.000 2.277 67 L HA 0.431 4.770 4.340 -0.002 0.000 0.284 67 L C 0.354 177.247 176.870 0.038 0.000 1.028 67 L CA -0.296 54.571 54.840 0.045 0.000 0.835 67 L CB 0.464 42.559 42.059 0.060 0.000 1.215 67 L HN 0.535 nan 8.230 nan 0.000 0.425 68 E N 1.423 121.649 120.200 0.042 0.000 2.392 68 E HA 0.217 4.566 4.350 -0.002 0.000 0.256 68 E C 0.899 177.513 176.600 0.024 0.000 1.145 68 E CA 0.108 56.537 56.400 0.048 0.000 0.929 68 E CB 0.992 30.732 29.700 0.067 0.000 0.998 68 E HN 0.682 nan 8.360 nan 0.000 0.442 69 A N 1.870 124.691 122.820 0.003 0.000 1.917 69 A HA -0.297 4.021 4.320 -0.002 0.000 0.219 69 A C 2.033 179.618 177.584 0.001 0.000 1.182 69 A CA 2.114 54.130 52.037 -0.036 0.000 0.633 69 A CB -0.528 18.423 19.000 -0.081 0.000 0.819 69 A HN 0.840 nan 8.150 nan 0.000 0.448 70 E N -0.527 119.682 120.200 0.015 0.000 2.058 70 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 70 E C 2.060 178.685 176.600 0.040 0.000 0.997 70 E CA 1.524 57.942 56.400 0.030 0.000 0.801 70 E CB -0.165 29.554 29.700 0.032 0.000 0.746 70 E HN 0.784 nan 8.360 nan 0.000 0.450 71 E N -0.081 120.142 120.200 0.038 0.000 2.106 71 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 71 E C 2.093 178.719 176.600 0.044 0.000 0.984 71 E CA 0.854 57.279 56.400 0.041 0.000 0.806 71 E CB 0.063 29.787 29.700 0.040 0.000 0.750 71 E HN 0.270 nan 8.360 nan 0.000 0.458 72 I N 2.075 122.672 120.570 0.044 0.000 2.163 72 I HA -0.277 3.891 4.170 -0.002 0.000 0.243 72 I C 1.962 178.113 176.117 0.058 0.000 1.085 72 I CA 1.163 62.497 61.300 0.056 0.000 1.347 72 I CB -1.493 36.536 38.000 0.048 0.000 1.044 72 I HN 0.210 nan 8.210 nan 0.000 0.408 73 N N 0.887 119.636 118.700 0.082 0.000 2.069 73 N HA -0.247 4.492 4.740 -0.002 0.000 0.191 73 N C 1.831 177.403 175.510 0.103 0.000 1.031 73 N CA 1.277 54.412 53.050 0.142 0.000 0.852 73 N CB -0.568 38.012 38.487 0.155 0.000 1.018 73 N HN 0.529 nan 8.380 nan 0.000 0.423 74 Q N 0.530 120.375 119.800 0.074 0.000 2.050 74 Q HA -0.066 4.273 4.340 -0.002 0.000 0.202 74 Q C 0.735 176.755 176.000 0.034 0.000 0.980 74 Q CA 0.717 56.556 55.803 0.060 0.000 0.840 74 Q CB -0.028 28.739 28.738 0.049 0.000 0.898 74 Q HN 0.283 nan 8.270 nan 0.000 0.424 78 S N -0.575 115.131 115.700 0.009 0.000 2.784 78 S HA 0.352 4.821 4.470 -0.002 0.000 0.266 78 S C 0.518 175.116 174.600 -0.002 0.000 1.079 78 S CA -0.362 57.844 58.200 0.010 0.000 0.989 78 S CB 0.789 63.996 63.200 0.012 0.000 0.926 78 S HN 0.252 nan 8.310 nan 0.000 0.497 79 I N 1.191 121.751 120.570 -0.016 0.000 3.002 79 I HA 0.752 4.920 4.170 -0.002 0.000 0.310 79 I C -1.113 174.984 176.117 -0.033 0.000 1.087 79 I CA -1.295 59.996 61.300 -0.016 0.000 1.017 79 I CB 1.655 39.653 38.000 -0.005 0.000 1.226 79 I HN 0.134 nan 8.210 nan 0.000 0.443 80 N N 2.234 120.921 118.700 -0.022 0.000 2.448 80 N HA 0.234 4.972 4.740 -0.002 0.000 0.274 80 N C 0.409 175.916 175.510 -0.005 0.000 1.239 80 N CA -0.847 52.184 53.050 -0.031 0.000 0.982 80 N CB 0.687 39.158 38.487 -0.026 0.000 1.199 80 N HN 0.800 nan 8.380 nan 0.000 0.576 81 L N -0.026 121.194 121.223 -0.006 0.000 2.083 81 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 81 L C 1.775 178.689 176.870 0.074 0.000 1.083 81 L CA 1.637 56.507 54.840 0.050 0.000 0.752 81 L CB -1.182 40.900 42.059 0.039 0.000 0.899 81 L HN 0.838 nan 8.230 nan 0.000 0.433 82 N N -0.748 117.985 118.700 0.055 0.000 2.166 82 N HA -0.213 4.525 4.740 -0.002 0.000 0.186 82 N C 1.262 176.829 175.510 0.095 0.000 1.019 82 N CA 1.603 54.709 53.050 0.094 0.000 0.856 82 N CB -0.063 38.472 38.487 0.079 0.000 0.993 82 N HN 0.422 nan 8.380 nan 0.000 0.426 83 D N 1.032 121.461 120.400 0.049 0.000 2.117 83 D HA -0.058 4.580 4.640 -0.002 0.000 0.198 83 D C 2.124 178.453 176.300 0.048 0.000 0.982 83 D CA 0.568 54.583 54.000 0.024 0.000 0.828 83 D CB -0.187 40.618 40.800 0.009 0.000 0.967 83 D HN 0.404 nan 8.370 nan 0.000 0.464 84 I N 1.318 121.932 120.570 0.074 0.000 2.208 84 I HA -0.246 3.922 4.170 -0.002 0.000 0.245 84 I C 2.204 178.421 176.117 0.166 0.000 1.097 84 I CA 1.177 62.539 61.300 0.104 0.000 1.363 84 I CB -0.224 37.843 38.000 0.112 0.000 1.051 84 I HN 0.003 nan 8.210 nan 0.000 0.413 85 E N 0.867 121.182 120.200 0.192 0.000 2.106 85 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 85 E C 2.293 179.044 176.600 0.251 0.000 0.984 85 E CA 1.169 57.733 56.400 0.274 0.000 0.806 85 E CB -0.081 29.715 29.700 0.160 0.000 0.750 85 E HN 0.505 nan 8.360 nan 0.000 0.458 86 I N 1.637 122.247 120.570 0.067 0.000 2.179 86 I HA -0.304 3.864 4.170 -0.002 0.000 0.242 86 I C 1.984 178.133 176.117 0.053 0.000 1.088 86 I CA 1.302 62.505 61.300 -0.162 0.000 1.357 86 I CB -0.413 37.420 38.000 -0.278 0.000 1.051 86 I HN 0.134 nan 8.210 nan 0.000 0.409 87 N N 0.809 119.553 118.700 0.074 0.000 2.039 87 N HA -0.176 4.562 4.740 -0.002 0.000 0.193 87 N C 2.019 177.623 175.510 0.157 0.000 1.044 87 N CA 1.271 54.370 53.050 0.081 0.000 0.847 87 N CB -0.263 38.260 38.487 0.060 0.000 1.030 87 N HN 0.317 nan 8.380 nan 0.000 0.422 88 A N 0.861 123.818 122.820 0.228 0.000 1.908 88 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 88 A C 1.848 179.629 177.584 0.329 0.000 1.181 88 A CA 1.290 53.477 52.037 0.250 0.000 0.627 88 A CB -0.834 18.325 19.000 0.265 0.000 0.818 88 A HN 0.203 nan 8.150 nan 0.000 0.445 89 F N 1.169 121.249 119.950 0.217 0.000 2.113 89 F HA -0.167 4.358 4.527 -0.003 0.000 0.297 89 F C 3.053 179.099 175.800 0.410 0.000 1.103 89 F CA 1.635 59.823 58.000 0.314 0.000 1.248 89 F CB -0.631 38.620 39.000 0.418 0.000 0.999 89 F HN 0.366 nan 8.300 nan 0.000 0.475 90 S N -0.345 115.650 115.700 0.492 0.000 2.383 90 S HA -0.236 4.232 4.470 -0.002 0.000 0.227 90 S C 2.063 176.681 174.600 0.030 0.000 1.026 90 S CA 1.274 59.516 58.200 0.071 0.000 0.981 90 S CB -0.642 62.444 63.200 -0.189 0.000 0.818 90 S HN 0.377 nan 8.310 nan 0.000 0.472 91 K N 1.168 121.615 120.400 0.078 0.000 2.097 91 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 91 K C 2.164 178.793 176.600 0.048 0.000 1.049 91 K CA 1.633 57.945 56.287 0.041 0.000 0.933 91 K CB -0.456 32.075 32.500 0.051 0.000 0.717 91 K HN 0.480 nan 8.250 nan 0.000 0.442 92 V N -2.033 117.930 119.914 0.081 0.000 2.548 92 V HA -0.009 4.110 4.120 -0.002 0.000 0.249 92 V C 2.111 178.246 176.094 0.069 0.000 1.055 92 V CA 1.470 63.804 62.300 0.057 0.000 1.065 92 V CB -0.716 31.128 31.823 0.035 0.000 0.681 92 V HN 0.280 nan 8.190 nan 0.000 0.462 93 A N 0.742 123.636 122.820 0.123 0.000 1.897 93 A HA -0.083 4.236 4.320 -0.002 0.000 0.215 93 A C 2.306 179.908 177.584 0.031 0.000 1.181 93 A CA 1.830 53.946 52.037 0.131 0.000 0.620 93 A CB -0.473 18.705 19.000 0.297 0.000 0.821 93 A HN 0.573 nan 8.150 nan 0.000 0.443 94 K N -0.089 120.302 120.400 -0.015 0.000 2.057 94 K HA -0.111 4.207 4.320 -0.002 0.000 0.206 94 K C 1.751 178.332 176.600 -0.031 0.000 1.050 94 K CA 1.440 57.699 56.287 -0.047 0.000 0.935 94 K CB -0.195 32.265 32.500 -0.066 0.000 0.715 94 K HN 0.367 nan 8.250 nan 0.000 0.439 95 N N 1.012 119.703 118.700 -0.015 0.000 2.120 95 N HA -0.128 4.610 4.740 -0.002 0.000 0.188 95 N C 1.733 177.225 175.510 -0.030 0.000 1.024 95 N CA 1.039 54.078 53.050 -0.018 0.000 0.852 95 N CB -0.244 38.239 38.487 -0.005 0.000 1.003 95 N HN 0.096 nan 8.380 nan 0.000 0.424 96 L N 0.429 121.638 121.223 -0.023 0.000 2.017 96 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 96 L C 2.064 178.888 176.870 -0.077 0.000 1.073 96 L CA 0.888 55.698 54.840 -0.050 0.000 0.745 96 L CB -0.387 41.658 42.059 -0.024 0.000 0.894 96 L HN 0.121 nan 8.230 nan 0.000 0.432 97 I N -0.304 120.235 120.570 -0.052 0.000 2.208 97 I HA -0.330 3.838 4.170 -0.002 0.000 0.245 97 I C 2.603 178.680 176.117 -0.068 0.000 1.097 97 I CA 1.575 62.840 61.300 -0.058 0.000 1.363 97 I CB -0.242 37.732 38.000 -0.043 0.000 1.051 97 I HN 0.337 nan 8.210 nan 0.000 0.413 98 E N 1.190 121.354 120.200 -0.059 0.000 2.028 98 E HA -0.200 4.148 4.350 -0.002 0.000 0.190 98 E C 2.197 178.759 176.600 -0.064 0.000 0.984 98 E CA 1.027 57.394 56.400 -0.055 0.000 0.800 98 E CB 0.123 29.796 29.700 -0.044 0.000 0.758 98 E HN 0.316 nan 8.360 nan 0.000 0.448 99 K N 0.141 120.500 120.400 -0.068 0.000 2.097 99 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 99 K C 2.047 178.579 176.600 -0.115 0.000 1.049 99 K CA 1.048 57.291 56.287 -0.074 0.000 0.933 99 K CB -0.007 32.456 32.500 -0.062 0.000 0.717 99 K HN 0.226 nan 8.250 nan 0.000 0.442 100 L N 0.411 121.535 121.223 -0.165 0.000 2.492 100 L HA 0.020 4.358 4.340 -0.002 0.000 0.223 100 L C 0.229 177.001 176.870 -0.163 0.000 1.132 100 L CA -0.198 54.495 54.840 -0.245 0.000 0.850 100 L CB -0.514 41.323 42.059 -0.369 0.000 0.966 100 L HN 0.314 nan 8.230 nan 0.000 0.454 101 N N 1.569 120.202 118.700 -0.113 0.000 2.671 101 N HA -0.220 4.518 4.740 -0.002 0.000 0.261 101 N C -0.477 174.985 175.510 -0.079 0.000 1.053 101 N CA 0.339 53.340 53.050 -0.080 0.000 0.732 101 N CB -1.173 37.275 38.487 -0.066 0.000 0.887 101 N HN 0.304 nan 8.380 nan 0.000 0.546 102 I N 1.497 122.020 120.570 -0.079 0.000 2.371 102 I HA 0.315 4.483 4.170 -0.002 0.000 0.290 102 I C 0.897 176.986 176.117 -0.046 0.000 1.028 102 I CA -0.282 60.979 61.300 -0.066 0.000 1.345 102 I CB 0.758 38.720 38.000 -0.064 0.000 1.407 102 I HN 0.387 nan 8.210 nan 0.000 0.501 103 R N 3.901 124.378 120.500 -0.037 0.000 2.634 103 R HA 0.304 4.643 4.340 -0.002 0.000 0.263 103 R C -1.349 174.938 176.300 -0.022 0.000 1.060 103 R CA -0.928 55.155 56.100 -0.028 0.000 0.898 103 R CB 1.089 31.371 30.300 -0.029 0.000 1.253 103 R HN 0.562 nan 8.270 nan 0.000 0.461 104 D N 0.483 120.873 120.400 -0.017 0.000 2.699 104 D HA -0.165 4.474 4.640 -0.002 0.000 0.239 104 D C -0.882 175.413 176.300 -0.010 0.000 1.136 104 D CA 1.782 55.775 54.000 -0.012 0.000 0.668 104 D CB -0.404 40.389 40.800 -0.012 0.000 1.060 104 D HN 0.659 nan 8.370 nan 0.000 0.429 105 D N -0.078 120.316 120.400 -0.009 0.000 2.615 105 D HA 0.322 4.960 4.640 -0.002 0.000 0.267 105 D C -1.071 175.228 176.300 -0.001 0.000 1.236 105 D CA -0.460 53.537 54.000 -0.005 0.000 0.839 105 D CB 1.554 42.350 40.800 -0.008 0.000 1.380 105 D HN 0.035 nan 8.370 nan 0.000 0.433 106 E N 0.961 121.165 120.200 0.006 0.000 2.231 106 E HA 0.619 4.968 4.350 -0.002 0.000 0.277 106 E C -0.698 175.911 176.600 0.015 0.000 0.999 106 E CA -0.498 55.908 56.400 0.009 0.000 0.827 106 E CB 0.927 30.636 29.700 0.014 0.000 1.101 106 E HN 0.350 nan 8.360 nan 0.000 0.393 107 I N 3.072 123.650 120.570 0.013 0.000 2.619 107 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 107 I C -0.757 175.365 176.117 0.008 0.000 1.100 107 I CA -0.731 60.582 61.300 0.022 0.000 1.043 107 I CB 2.204 40.217 38.000 0.021 0.000 1.239 107 I HN 0.492 nan 8.210 nan 0.000 0.420 108 E N 6.750 126.964 120.200 0.023 0.000 2.185 108 E HA 0.524 4.873 4.350 -0.002 0.000 0.261 108 E C -1.131 175.416 176.600 -0.089 0.000 0.879 108 E CA -0.518 55.841 56.400 -0.068 0.000 0.756 108 E CB 2.637 32.351 29.700 0.023 0.000 1.152 108 E HN 0.432 nan 8.360 nan 0.000 0.416 109 I N 3.434 123.874 120.570 -0.217 0.000 2.330 109 I HA 0.267 4.436 4.170 -0.002 0.000 0.289 109 I C -0.879 175.017 176.117 -0.369 0.000 1.001 109 I CA -0.846 60.376 61.300 -0.130 0.000 1.193 109 I CB 0.400 38.404 38.000 0.008 0.000 1.345 109 I HN 0.390 nan 8.210 nan 0.000 0.461 110 Y N 6.447 126.671 120.300 -0.126 0.000 2.328 110 Y HA 0.501 5.050 4.550 -0.002 0.000 0.337 110 Y C 0.136 175.979 175.900 -0.096 0.000 1.008 110 Y CA -0.843 57.131 58.100 -0.209 0.000 1.129 110 Y CB 1.143 39.387 38.460 -0.359 0.000 1.185 110 Y HN 0.286 nan 8.280 nan 0.000 0.476 111 I N 3.057 123.632 120.570 0.008 0.000 2.433 111 I HA 0.176 4.345 4.170 -0.002 0.000 0.292 111 I C -0.532 175.631 176.117 0.077 0.000 1.001 111 I CA -0.935 60.395 61.300 0.050 0.000 1.119 111 I CB 1.766 39.738 38.000 -0.046 0.000 1.289 111 I HN 0.557 nan 8.210 nan 0.000 0.438 112 D N 5.379 125.861 120.400 0.137 0.000 2.347 112 D HA 0.486 5.125 4.640 -0.002 0.000 0.235 112 D C -0.335 175.949 176.300 -0.027 0.000 1.149 112 D CA -0.072 53.982 54.000 0.090 0.000 0.850 112 D CB 1.204 42.078 40.800 0.124 0.000 1.061 112 D HN 0.638 nan 8.370 nan 0.000 0.487 113 A N 3.591 126.299 122.820 -0.187 0.000 2.258 113 A HA 0.299 4.618 4.320 -0.002 0.000 0.316 113 A C 1.166 178.590 177.584 -0.266 0.000 1.279 113 A CA -0.735 51.039 52.037 -0.439 0.000 0.876 113 A CB 0.829 19.486 19.000 -0.572 0.000 1.170 113 A HN 0.776 nan 8.150 nan 0.000 0.520 114 C N 2.037 121.203 119.300 -0.224 0.000 2.507 114 C HA 0.141 4.600 4.460 -0.002 0.000 0.280 114 C C 1.559 176.545 174.990 -0.006 0.000 1.345 114 C CA 0.907 59.910 59.018 -0.025 0.000 1.736 114 C CB -0.926 26.809 27.740 -0.008 0.000 2.060 114 C HN 0.795 nan 8.230 nan 0.000 0.498 115 S N 0.843 116.453 115.700 -0.150 0.000 2.559 115 S HA -0.008 4.461 4.470 -0.002 0.000 0.282 115 S C 1.239 175.871 174.600 0.054 0.000 1.336 115 S CA 0.748 58.911 58.200 -0.062 0.000 1.037 115 S CB 0.858 64.005 63.200 -0.089 0.000 0.853 115 S HN 0.708 nan 8.310 nan 0.000 0.523 116 T N 1.134 115.734 114.554 0.077 0.000 2.777 116 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 116 T C 0.696 175.470 174.700 0.125 0.000 1.040 116 T CA 1.084 63.259 62.100 0.125 0.000 1.141 116 T CB -0.418 68.482 68.868 0.055 0.000 0.868 116 T HN 0.622 nan 8.240 nan 0.000 0.444 117 N N 1.058 119.802 118.700 0.073 0.000 2.767 117 N HA 0.140 4.878 4.740 -0.002 0.000 0.238 117 N C 1.326 176.867 175.510 0.052 0.000 1.083 117 N CA 0.028 53.116 53.050 0.063 0.000 0.964 117 N CB 0.777 39.298 38.487 0.057 0.000 1.252 117 N HN 0.419 nan 8.380 nan 0.000 0.512 118 T N 0.393 114.943 114.554 -0.006 0.000 2.708 118 T HA -0.207 4.141 4.350 -0.002 0.000 0.266 118 T C 1.745 176.465 174.700 0.033 0.000 1.037 118 T CA 0.945 63.008 62.100 -0.061 0.000 1.146 118 T CB -0.135 68.602 68.868 -0.218 0.000 0.865 118 T HN 0.397 nan 8.240 nan 0.000 0.435 119 K N 1.300 121.716 120.400 0.026 0.000 2.103 119 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 119 K C 2.516 179.149 176.600 0.054 0.000 1.048 119 K CA 1.482 57.791 56.287 0.035 0.000 0.930 119 K CB -0.196 32.319 32.500 0.025 0.000 0.716 119 K HN 0.461 nan 8.250 nan 0.000 0.444 120 K N -0.325 120.113 120.400 0.062 0.000 2.155 120 K HA -0.133 4.186 4.320 -0.002 0.000 0.203 120 K C 1.964 178.603 176.600 0.065 0.000 1.052 120 K CA 0.947 57.265 56.287 0.052 0.000 0.948 120 K CB -0.182 32.346 32.500 0.046 0.000 0.728 120 K HN 0.118 nan 8.250 nan 0.000 0.448 121 F N 2.216 122.143 119.950 -0.039 0.000 2.102 121 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 121 F C 2.247 178.041 175.800 -0.010 0.000 1.105 121 F CA 1.945 59.913 58.000 -0.053 0.000 1.239 121 F CB -0.162 38.765 39.000 -0.121 0.000 0.991 121 F HN 0.158 nan 8.300 nan 0.000 0.474 122 E N -0.005 120.304 120.200 0.181 0.000 2.058 122 E HA -0.272 4.076 4.350 -0.002 0.000 0.194 122 E C 1.808 178.460 176.600 0.088 0.000 0.997 122 E CA 1.851 58.323 56.400 0.121 0.000 0.801 122 E CB -0.218 29.528 29.700 0.076 0.000 0.746 122 E HN 0.399 nan 8.360 nan 0.000 0.450 123 D N -0.256 120.168 120.400 0.039 0.000 2.117 123 D HA -0.092 4.546 4.640 -0.002 0.000 0.197 123 D C 2.122 178.411 176.300 -0.018 0.000 0.987 123 D CA 1.053 55.062 54.000 0.015 0.000 0.829 123 D CB -0.282 40.521 40.800 0.004 0.000 0.961 123 D HN 0.062 nan 8.370 nan 0.000 0.460 124 S N 0.049 115.708 115.700 -0.068 0.000 2.383 124 S HA -0.120 4.349 4.470 -0.002 0.000 0.227 124 S C 1.681 176.206 174.600 -0.126 0.000 1.026 124 S CA 0.354 58.482 58.200 -0.121 0.000 0.981 124 S CB -0.310 62.776 63.200 -0.191 0.000 0.818 124 S HN 0.275 nan 8.310 nan 0.000 0.472 125 F N 2.596 122.368 119.950 -0.297 0.000 2.075 125 F HA -0.107 4.420 4.527 -0.001 0.000 0.297 125 F C 2.263 177.997 175.800 -0.110 0.000 1.113 125 F CA 1.791 59.656 58.000 -0.226 0.000 1.218 125 F CB -0.336 38.553 39.000 -0.185 0.000 0.984 125 F HN 0.017 nan 8.300 nan 0.000 0.472 126 K N 0.227 120.660 120.400 0.055 0.000 2.063 126 K HA -0.279 4.040 4.320 -0.002 0.000 0.208 126 K C 2.178 178.706 176.600 -0.120 0.000 1.048 126 K CA 1.984 58.253 56.287 -0.029 0.000 0.928 126 K CB -0.683 31.844 32.500 0.046 0.000 0.713 126 K HN 0.425 nan 8.250 nan 0.000 0.442 127 D N 0.364 120.704 120.400 -0.099 0.000 2.144 127 D HA -0.174 4.464 4.640 -0.002 0.000 0.199 127 D C 1.505 177.725 176.300 -0.134 0.000 0.984 127 D CA 0.985 54.926 54.000 -0.098 0.000 0.834 127 D CB 0.263 41.017 40.800 -0.077 0.000 0.955 127 D HN 0.114 nan 8.370 nan 0.000 0.465 128 K N 0.687 120.971 120.400 -0.192 0.000 2.148 128 K HA -0.081 4.238 4.320 -0.002 0.000 0.204 128 K C 2.210 178.667 176.600 -0.238 0.000 1.050 128 K CA 0.567 56.727 56.287 -0.212 0.000 0.942 128 K CB -0.172 32.176 32.500 -0.253 0.000 0.724 128 K HN 0.508 nan 8.250 nan 0.000 0.446 129 I N -2.202 118.179 120.570 -0.315 0.000 3.883 129 I HA 0.106 4.275 4.170 -0.002 0.000 0.326 129 I C 1.720 177.739 176.117 -0.162 0.000 1.283 129 I CA 0.270 61.410 61.300 -0.267 0.000 1.161 129 I CB 0.182 37.959 38.000 -0.372 0.000 1.012 129 I HN -0.173 nan 8.210 nan 0.000 0.421 130 E N 2.365 122.484 120.200 -0.136 0.000 2.049 130 E HA -0.334 4.015 4.350 -0.002 0.000 0.198 130 E C 1.697 178.253 176.600 -0.073 0.000 1.007 130 E CA 2.438 58.784 56.400 -0.089 0.000 0.809 130 E CB -0.171 29.485 29.700 -0.075 0.000 0.749 130 E HN 0.647 nan 8.360 nan 0.000 0.450 131 D N -0.716 119.640 120.400 -0.073 0.000 2.104 131 D HA -0.167 4.471 4.640 -0.002 0.000 0.194 131 D C 1.937 178.204 176.300 -0.055 0.000 0.994 131 D CA 1.794 55.759 54.000 -0.058 0.000 0.830 131 D CB -0.216 40.550 40.800 -0.055 0.000 0.959 131 D HN 0.438 nan 8.370 nan 0.000 0.452 132 I N -0.811 119.720 120.570 -0.065 0.000 2.676 132 I HA -0.014 4.155 4.170 -0.002 0.000 0.259 132 I C 2.003 178.088 176.117 -0.053 0.000 1.194 132 I CA 0.889 62.154 61.300 -0.058 0.000 1.473 132 I CB -0.594 37.367 38.000 -0.064 0.000 1.096 132 I HN 0.229 nan 8.210 nan 0.000 0.443 133 I N -0.366 120.170 120.570 -0.057 0.000 3.783 133 I HA 0.136 4.305 4.170 -0.002 0.000 0.310 133 I C 2.252 178.346 176.117 -0.038 0.000 1.274 133 I CA 0.260 61.533 61.300 -0.046 0.000 1.294 133 I CB -0.567 37.404 38.000 -0.048 0.000 1.051 133 I HN 0.184 nan 8.210 nan 0.000 0.435 134 K N 1.946 122.323 120.400 -0.039 0.000 2.127 134 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 134 K C 1.266 177.850 176.600 -0.026 0.000 1.047 134 K CA 2.129 58.397 56.287 -0.032 0.000 0.927 134 K CB -0.384 32.097 32.500 -0.032 0.000 0.716 134 K HN 0.478 nan 8.250 nan 0.000 0.450 135 E N 0.140 120.323 120.200 -0.027 0.000 2.609 135 E HA 0.167 4.516 4.350 -0.002 0.000 0.208 135 E C 0.239 176.825 176.600 -0.023 0.000 1.013 135 E CA -0.272 56.114 56.400 -0.023 0.000 1.093 135 E CB 0.521 30.208 29.700 -0.022 0.000 1.129 135 E HN 0.249 nan 8.360 nan 0.000 0.450 136 R N 0.193 120.679 120.500 -0.025 0.000 2.437 136 R HA 0.176 4.515 4.340 -0.002 0.000 0.257 136 R C 0.151 176.439 176.300 -0.021 0.000 0.927 136 R CA -0.211 55.874 56.100 -0.025 0.000 1.078 136 R CB 0.354 30.637 30.300 -0.029 0.000 1.161 136 R HN 0.062 nan 8.270 nan 0.000 0.529 137 N N 1.637 120.326 118.700 -0.018 0.000 2.714 137 N HA -0.177 4.561 4.740 -0.002 0.000 0.253 137 N C -1.160 174.341 175.510 -0.013 0.000 1.024 137 N CA 0.804 53.845 53.050 -0.015 0.000 0.726 137 N CB -0.756 37.723 38.487 -0.013 0.000 0.908 137 N HN 0.246 nan 8.380 nan 0.000 0.542 138 L N 0.722 121.936 121.223 -0.015 0.000 2.325 138 L HA 0.352 4.691 4.340 -0.002 0.000 0.278 138 L C 1.045 177.910 176.870 -0.009 0.000 1.023 138 L CA -0.559 54.274 54.840 -0.012 0.000 0.811 138 L CB 1.612 43.662 42.059 -0.014 0.000 1.249 138 L HN 0.147 nan 8.230 nan 0.000 0.431 139 N N 3.908 122.604 118.700 -0.006 0.000 2.678 139 N HA 0.371 5.109 4.740 -0.002 0.000 0.231 139 N C -0.998 174.509 175.510 -0.005 0.000 1.038 139 N CA -0.477 52.570 53.050 -0.005 0.000 0.932 139 N CB 0.548 39.034 38.487 -0.002 0.000 1.176 139 N HN 0.508 nan 8.380 nan 0.000 0.511 140 I N 2.528 123.095 120.570 -0.005 0.000 2.315 140 I HA 0.204 4.373 4.170 -0.002 0.000 0.291 140 I C -0.193 175.915 176.117 -0.015 0.000 1.006 140 I CA -0.677 60.621 61.300 -0.003 0.000 1.265 140 I CB 1.230 39.236 38.000 0.010 0.000 1.387 140 I HN 0.251 nan 8.210 nan 0.000 0.475 141 K N 6.944 127.319 120.400 -0.042 0.000 2.265 141 K HA 0.599 4.918 4.320 -0.002 0.000 0.267 141 K C -0.828 175.690 176.600 -0.137 0.000 0.994 141 K CA -0.197 56.041 56.287 -0.082 0.000 0.860 141 K CB 1.137 33.575 32.500 -0.104 0.000 1.099 141 K HN 0.443 nan 8.250 nan 0.000 0.448 142 I N 4.681 125.187 120.570 -0.106 0.000 2.377 142 I HA 0.455 4.624 4.170 -0.002 0.000 0.293 142 I C -0.415 175.587 176.117 -0.193 0.000 0.987 142 I CA -0.911 60.313 61.300 -0.128 0.000 1.185 142 I CB 1.384 39.391 38.000 0.013 0.000 1.341 142 I HN 0.502 nan 8.210 nan 0.000 0.455 143 I N 5.929 126.314 120.570 -0.308 0.000 2.500 143 I HA 0.717 4.886 4.170 -0.002 0.000 0.286 143 I C -1.111 174.893 176.117 -0.187 0.000 1.063 143 I CA -0.211 60.934 61.300 -0.258 0.000 1.062 143 I CB 1.289 39.062 38.000 -0.379 0.000 1.223 143 I HN 0.674 nan 8.210 nan 0.000 0.435 144 A N 6.833 129.593 122.820 -0.100 0.000 2.365 144 A HA 0.909 5.228 4.320 -0.002 0.000 0.318 144 A C -0.994 176.544 177.584 -0.076 0.000 1.091 144 A CA -0.390 51.598 52.037 -0.082 0.000 0.763 144 A CB 1.323 20.274 19.000 -0.081 0.000 1.248 144 A HN 0.824 nan 8.150 nan 0.000 0.442 145 E N 0.938 121.088 120.200 -0.082 0.000 2.429 145 E HA 0.366 4.714 4.350 -0.002 0.000 0.280 145 E C -1.409 175.100 176.600 -0.153 0.000 1.068 145 E CA -0.978 55.344 56.400 -0.129 0.000 0.837 145 E CB 0.421 30.147 29.700 0.043 0.000 1.357 145 E HN 0.728 nan 8.360 nan 0.000 0.455 146 H N 1.007 120.085 119.070 0.013 0.000 2.690 146 H HA 0.195 4.750 4.556 -0.002 0.000 0.365 146 H C -0.207 175.131 175.328 0.017 0.000 1.142 146 H CA -0.103 55.944 56.048 -0.001 0.000 1.417 146 H CB 0.545 30.301 29.762 -0.011 0.000 1.446 146 H HN 0.421 nan 8.280 nan 0.000 0.599 147 K N 0.665 121.147 120.400 0.136 0.000 3.012 147 K HA -0.242 4.076 4.320 -0.002 0.000 0.259 147 K C 0.906 177.539 176.600 0.055 0.000 0.989 147 K CA 0.650 56.981 56.287 0.073 0.000 0.728 147 K CB -1.652 30.877 32.500 0.049 0.000 1.260 147 K HN 0.803 nan 8.250 nan 0.000 0.480 148 A N 0.996 123.875 122.820 0.097 0.000 2.015 148 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 148 A C 1.743 179.391 177.584 0.107 0.000 1.163 148 A CA 1.698 53.835 52.037 0.167 0.000 0.646 148 A CB -0.176 19.002 19.000 0.297 0.000 0.806 148 A HN 0.526 nan 8.150 nan 0.000 0.448 149 D N 0.132 120.572 120.400 0.067 0.000 2.350 149 D HA 0.069 4.708 4.640 -0.002 0.000 0.216 149 D C 1.307 177.591 176.300 -0.027 0.000 0.968 149 D CA 1.125 55.143 54.000 0.029 0.000 0.894 149 D CB -0.313 40.501 40.800 0.023 0.000 0.909 149 D HN 0.372 nan 8.370 nan 0.000 0.520 150 A N -0.038 122.751 122.820 -0.052 0.000 2.220 150 A HA 0.099 4.418 4.320 -0.002 0.000 0.211 150 A C 1.918 179.405 177.584 -0.162 0.000 1.176 150 A CA 0.126 52.112 52.037 -0.084 0.000 0.834 150 A CB 0.078 19.041 19.000 -0.062 0.000 0.868 150 A HN 0.167 nan 8.150 nan 0.000 0.488 151 K N -1.631 118.604 120.400 -0.275 0.000 2.329 151 K HA 0.196 4.514 4.320 -0.002 0.000 0.198 151 K C -0.768 175.421 176.600 -0.685 0.000 1.085 151 K CA 0.376 56.330 56.287 -0.555 0.000 0.961 151 K CB 0.262 32.232 32.500 -0.883 0.000 0.971 151 K HN 0.480 nan 8.250 nan 0.000 0.502 152 Y N 0.953 121.196 120.300 -0.093 0.000 2.328 152 Y HA 0.211 4.760 4.550 -0.002 0.000 0.337 152 Y C -2.007 173.794 175.900 -0.165 0.000 0.966 152 Y CA -2.732 55.252 58.100 -0.194 0.000 1.136 152 Y CB 1.387 39.644 38.460 -0.338 0.000 1.170 152 Y HN -0.105 nan 8.280 nan 0.000 0.470 153 P HA -0.256 nan 4.420 nan 0.000 0.216 153 P C 1.648 178.892 177.300 -0.094 0.000 1.154 153 P CA 2.005 65.061 63.100 -0.074 0.000 0.865 153 P CB 0.129 31.789 31.700 -0.066 0.000 0.789 154 V N -3.633 116.258 119.914 -0.039 0.000 2.626 154 V HA -0.147 3.972 4.120 -0.002 0.000 0.252 154 V C 2.021 178.133 176.094 0.031 0.000 1.067 154 V CA 1.712 64.033 62.300 0.036 0.000 1.081 154 V CB -1.650 30.287 31.823 0.189 0.000 0.686 154 V HN -0.045 nan 8.190 nan 0.000 0.468 155 V N 0.238 120.183 119.914 0.052 0.000 2.488 155 V HA -0.134 3.985 4.120 -0.002 0.000 0.246 155 V C 2.839 178.936 176.094 0.005 0.000 1.046 155 V CA 2.026 64.373 62.300 0.077 0.000 1.053 155 V CB -0.269 31.655 31.823 0.169 0.000 0.679 155 V HN 0.633 nan 8.190 nan 0.000 0.458 156 S N 0.100 115.778 115.700 -0.037 0.000 2.382 156 S HA -0.164 4.304 4.470 -0.002 0.000 0.228 156 S C 2.157 176.677 174.600 -0.134 0.000 1.027 156 S CA 1.560 59.717 58.200 -0.073 0.000 0.991 156 S CB -0.257 62.891 63.200 -0.086 0.000 0.823 156 S HN 0.600 nan 8.310 nan 0.000 0.469 157 A N 1.472 124.146 122.820 -0.244 0.000 1.858 157 A HA 0.138 4.456 4.320 -0.002 0.000 0.216 157 A C 2.487 179.928 177.584 -0.238 0.000 1.190 157 A CA 1.952 53.734 52.037 -0.424 0.000 0.617 157 A CB -1.488 16.863 19.000 -1.080 0.000 0.827 157 A HN 0.746 nan 8.150 nan 0.000 0.443 158 A N -0.913 121.844 122.820 -0.105 0.000 1.908 158 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 158 A C 2.499 180.072 177.584 -0.019 0.000 1.181 158 A CA 2.302 54.342 52.037 0.006 0.000 0.627 158 A CB -1.006 18.023 19.000 0.048 0.000 0.818 158 A HN 0.577 nan 8.150 nan 0.000 0.445 159 S N -0.506 115.179 115.700 -0.025 0.000 2.356 159 S HA -0.122 4.347 4.470 -0.002 0.000 0.223 159 S C 1.921 176.509 174.600 -0.020 0.000 1.032 159 S CA 1.412 59.606 58.200 -0.011 0.000 1.005 159 S CB -0.508 62.691 63.200 -0.002 0.000 0.867 159 S HN 0.485 nan 8.310 nan 0.000 0.449 160 I N 1.058 121.601 120.570 -0.045 0.000 2.163 160 I HA -0.202 3.966 4.170 -0.002 0.000 0.243 160 I C 2.162 178.259 176.117 -0.033 0.000 1.085 160 I CA 1.398 62.670 61.300 -0.045 0.000 1.347 160 I CB -0.363 37.591 38.000 -0.078 0.000 1.044 160 I HN 0.347 nan 8.210 nan 0.000 0.408 161 I N 0.600 121.149 120.570 -0.036 0.000 2.179 161 I HA -0.288 3.880 4.170 -0.002 0.000 0.242 161 I C 2.783 178.898 176.117 -0.004 0.000 1.088 161 I CA 1.437 62.730 61.300 -0.012 0.000 1.357 161 I CB -0.502 37.508 38.000 0.017 0.000 1.051 161 I HN 0.177 nan 8.210 nan 0.000 0.409 162 A N 0.772 123.590 122.820 -0.004 0.000 1.933 162 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 162 A C 2.301 179.888 177.584 0.004 0.000 1.175 162 A CA 1.680 53.716 52.037 -0.001 0.000 0.628 162 A CB -0.450 18.548 19.000 -0.004 0.000 0.814 162 A HN 0.342 nan 8.150 nan 0.000 0.444 163 K N -0.316 120.088 120.400 0.007 0.000 2.057 163 K HA -0.004 4.315 4.320 -0.002 0.000 0.206 163 K C 2.286 178.890 176.600 0.005 0.000 1.050 163 K CA 1.048 57.343 56.287 0.014 0.000 0.935 163 K CB -0.308 32.202 32.500 0.017 0.000 0.715 163 K HN 0.428 nan 8.250 nan 0.000 0.439 164 A N 1.663 124.483 122.820 -0.001 0.000 1.933 164 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 164 A C 1.970 179.548 177.584 -0.011 0.000 1.175 164 A CA 1.344 53.380 52.037 -0.003 0.000 0.628 164 A CB -0.224 18.773 19.000 -0.005 0.000 0.814 164 A HN 0.157 nan 8.150 nan 0.000 0.444 165 E N -0.398 119.794 120.200 -0.012 0.000 2.047 165 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 165 E C 2.210 178.790 176.600 -0.033 0.000 0.987 165 E CA 1.239 57.626 56.400 -0.022 0.000 0.799 165 E CB -0.318 29.373 29.700 -0.015 0.000 0.752 165 E HN 0.685 nan 8.360 nan 0.000 0.449 166 R N 0.857 121.344 120.500 -0.021 0.000 2.096 166 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 166 R C 1.654 177.929 176.300 -0.041 0.000 1.127 166 R CA 1.649 57.733 56.100 -0.027 0.000 0.968 166 R CB 0.053 30.352 30.300 -0.003 0.000 0.861 166 R HN 0.024 nan 8.270 nan 0.000 0.440 167 D N 0.562 120.948 120.400 -0.023 0.000 2.117 167 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 167 D C 1.698 177.975 176.300 -0.038 0.000 0.987 167 D CA 1.396 55.384 54.000 -0.020 0.000 0.829 167 D CB -0.180 40.618 40.800 -0.002 0.000 0.961 167 D HN 0.443 nan 8.370 nan 0.000 0.460 168 E N 0.366 120.541 120.200 -0.042 0.000 2.058 168 E HA -0.157 4.191 4.350 -0.002 0.000 0.194 168 E C 2.361 178.903 176.600 -0.097 0.000 0.997 168 E CA 0.693 57.065 56.400 -0.048 0.000 0.801 168 E CB -0.087 29.580 29.700 -0.055 0.000 0.746 168 E HN 0.332 nan 8.360 nan 0.000 0.450 169 I N 0.799 121.266 120.570 -0.171 0.000 2.233 169 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 169 I C 2.386 178.170 176.117 -0.554 0.000 1.093 169 I CA 0.982 62.062 61.300 -0.367 0.000 1.380 169 I CB -0.175 37.624 38.000 -0.335 0.000 1.067 169 I HN 0.077 nan 8.210 nan 0.000 0.413 170 I N 0.650 121.046 120.570 -0.290 0.000 2.252 170 I HA -0.260 3.908 4.170 -0.002 0.000 0.245 170 I C 1.895 177.985 176.117 -0.044 0.000 1.102 170 I CA 1.247 62.464 61.300 -0.139 0.000 1.385 170 I CB -0.509 37.480 38.000 -0.019 0.000 1.064 170 I HN 0.213 nan 8.210 nan 0.000 0.414 171 D N 0.077 120.457 120.400 -0.033 0.000 2.218 171 D HA -0.212 4.427 4.640 -0.002 0.000 0.204 171 D C 1.898 178.203 176.300 0.009 0.000 0.976 171 D CA 1.259 55.259 54.000 0.001 0.000 0.853 171 D CB -0.235 40.572 40.800 0.011 0.000 0.939 171 D HN 0.347 nan 8.370 nan 0.000 0.481 172 Y N 0.081 120.313 120.300 -0.112 0.000 2.220 172 Y HA -0.157 4.391 4.550 -0.002 0.000 0.291 172 Y C 2.050 177.966 175.900 0.026 0.000 1.129 172 Y CA 1.260 59.313 58.100 -0.077 0.000 1.161 172 Y CB -0.421 37.958 38.460 -0.135 0.000 0.997 172 Y HN 0.061 nan 8.280 nan 0.000 0.522 173 Y N 0.190 120.542 120.300 0.087 0.000 2.193 173 Y HA -0.315 4.233 4.550 -0.003 0.000 0.285 173 Y C 2.157 178.034 175.900 -0.037 0.000 1.166 173 Y CA 1.053 59.182 58.100 0.049 0.000 1.181 173 Y CB -0.229 38.320 38.460 0.149 0.000 0.976 173 Y HN 0.006 nan 8.280 nan 0.000 0.520 174 K N 0.463 120.922 120.400 0.099 0.000 2.589 174 K HA -0.167 4.151 4.320 -0.002 0.000 0.195 174 K C 1.317 177.883 176.600 -0.057 0.000 1.040 174 K CA 1.013 57.306 56.287 0.009 0.000 0.950 174 K CB -0.071 32.420 32.500 -0.015 0.000 0.781 174 K HN 0.421 nan 8.250 nan 0.000 0.486 175 K N -0.178 120.134 120.400 -0.147 0.000 2.348 175 K HA 0.132 4.451 4.320 -0.002 0.000 0.194 175 K C 1.644 178.137 176.600 -0.178 0.000 1.052 175 K CA 0.180 56.342 56.287 -0.208 0.000 1.004 175 K CB 0.454 32.706 32.500 -0.412 0.000 0.873 175 K HN 0.093 nan 8.250 nan 0.000 0.523 176 I N -0.154 120.292 120.570 -0.207 0.000 3.860 176 I HA -0.023 4.146 4.170 -0.002 0.000 0.319 176 I C 0.275 176.152 176.117 -0.400 0.000 1.279 176 I CA 0.514 61.616 61.300 -0.329 0.000 1.220 176 I CB 0.511 38.226 38.000 -0.475 0.000 1.027 176 I HN 0.074 nan 8.210 nan 0.000 0.428 177 Y N 0.197 120.506 120.300 0.014 0.000 2.459 177 Y HA 0.458 5.006 4.550 -0.003 0.000 0.271 177 Y C 1.024 176.929 175.900 0.008 0.000 1.063 177 Y CA 0.200 58.329 58.100 0.048 0.000 1.216 177 Y CB 0.172 38.574 38.460 -0.097 0.000 1.335 177 Y HN 0.121 nan 8.280 nan 0.000 0.550 178 G N 0.979 109.835 108.800 0.094 0.000 2.660 178 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.215 178 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.215 178 G C -0.887 174.015 174.900 0.003 0.000 1.345 178 G CA -0.447 44.681 45.100 0.046 0.000 0.877 178 G HN 0.199 nan 8.290 nan 0.000 0.549 179 D N 0.373 120.775 120.400 0.004 0.000 2.402 179 D HA 0.255 4.894 4.640 -0.002 0.000 0.268 179 D C 1.698 177.964 176.300 -0.058 0.000 1.294 179 D CA -0.128 53.862 54.000 -0.016 0.000 0.945 179 D CB 0.053 40.858 40.800 0.008 0.000 1.112 179 D HN 0.383 nan 8.370 nan 0.000 0.517 180 I N 2.833 123.314 120.570 -0.149 0.000 3.793 180 I HA 0.256 4.424 4.170 -0.002 0.000 0.315 180 I C 1.607 177.647 176.117 -0.129 0.000 1.275 180 I CA 0.595 61.707 61.300 -0.313 0.000 1.214 180 I CB -1.427 36.212 38.000 -0.600 0.000 1.018 180 I HN 0.674 nan 8.210 nan 0.000 0.439 181 G N 1.771 110.545 108.800 -0.044 0.000 2.632 181 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.224 181 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.224 181 G C 0.721 175.634 174.900 0.022 0.000 1.341 181 G CA 0.174 45.280 45.100 0.010 0.000 0.880 181 G HN 0.306 nan 8.290 nan 0.000 0.566 182 S N -0.718 115.027 115.700 0.076 0.000 2.527 182 S HA 0.393 4.862 4.470 -0.002 0.000 0.222 182 S C 2.314 177.007 174.600 0.156 0.000 0.985 182 S CA 1.440 59.724 58.200 0.140 0.000 0.921 182 S CB 0.371 63.692 63.200 0.201 0.000 0.772 182 S HN 2.881 nan 8.310 nan 0.000 0.529 183 G N -0.366 108.466 108.800 0.053 0.000 2.213 183 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.236 183 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.236 183 G C -0.148 174.637 174.900 -0.191 0.000 0.991 183 G CA 0.085 45.125 45.100 -0.100 0.000 0.629 183 G HN 0.538 nan 8.290 nan 0.000 0.517 184 Y N 0.106 120.417 120.300 0.018 0.000 2.419 184 Y HA 0.519 5.068 4.550 -0.002 0.000 0.328 184 Y C -0.996 174.935 175.900 0.052 0.000 1.162 184 Y CA -1.859 56.269 58.100 0.046 0.000 1.174 184 Y CB 1.384 39.875 38.460 0.051 0.000 1.228 184 Y HN -0.105 nan 8.280 nan 0.000 0.473 185 P HA -0.226 nan 4.420 nan 0.000 0.217 185 P C 1.515 178.889 177.300 0.123 0.000 1.148 185 P CA 2.469 65.658 63.100 0.147 0.000 0.828 185 P CB 0.151 31.939 31.700 0.147 0.000 0.783 186 S N -1.270 114.510 115.700 0.133 0.000 2.359 186 S HA -0.183 4.286 4.470 -0.002 0.000 0.224 186 S C 1.201 175.847 174.600 0.077 0.000 1.035 186 S CA 0.957 59.208 58.200 0.085 0.000 1.018 186 S CB -1.506 61.730 63.200 0.061 0.000 0.876 186 S HN 0.121 nan 8.310 nan 0.000 0.448 187 D N 3.759 124.217 120.400 0.097 0.000 2.402 187 D HA 0.122 4.760 4.640 -0.002 0.000 0.268 187 D C -1.767 174.578 176.300 0.075 0.000 1.294 187 D CA -1.547 52.501 54.000 0.080 0.000 0.945 187 D CB 1.071 41.927 40.800 0.094 0.000 1.112 187 D HN 0.122 nan 8.370 nan 0.000 0.517 188 P HA -0.153 nan 4.420 nan 0.000 0.220 188 P C 1.049 178.391 177.300 0.071 0.000 1.144 188 P CA 1.631 64.767 63.100 0.060 0.000 0.800 188 P CB 0.220 31.949 31.700 0.048 0.000 0.772 189 K N -1.024 119.420 120.400 0.073 0.000 2.296 189 K HA 0.034 4.352 4.320 -0.002 0.000 0.200 189 K C 1.955 178.627 176.600 0.120 0.000 1.048 189 K CA 1.631 57.970 56.287 0.088 0.000 0.966 189 K CB -1.740 30.798 32.500 0.063 0.000 0.754 189 K HN 0.128 nan 8.250 nan 0.000 0.466 190 T N 0.692 115.308 114.554 0.104 0.000 2.755 190 T HA 0.108 4.456 4.350 -0.002 0.000 0.251 190 T C 1.919 176.704 174.700 0.142 0.000 1.044 190 T CA 1.077 63.250 62.100 0.122 0.000 1.154 190 T CB -0.189 68.729 68.868 0.083 0.000 0.866 190 T HN 0.346 nan 8.240 nan 0.000 0.416 191 I N 1.205 121.834 120.570 0.098 0.000 2.530 191 I HA -0.188 3.980 4.170 -0.002 0.000 0.257 191 I C 2.467 178.626 176.117 0.069 0.000 1.179 191 I CA 1.223 62.566 61.300 0.071 0.000 1.440 191 I CB -0.250 37.785 38.000 0.059 0.000 1.087 191 I HN 0.239 nan 8.210 nan 0.000 0.440 192 K N 1.150 121.609 120.400 0.099 0.000 2.029 192 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 192 K C 2.237 178.908 176.600 0.118 0.000 1.042 192 K CA 1.029 57.375 56.287 0.098 0.000 0.949 192 K CB -0.284 32.278 32.500 0.103 0.000 0.740 192 K HN 0.092 nan 8.250 nan 0.000 0.442 193 F N 2.215 122.178 119.950 0.021 0.000 2.176 193 F HA -0.264 4.261 4.527 -0.003 0.000 0.301 193 F C 1.412 177.223 175.800 0.018 0.000 1.071 193 F CA 1.470 59.478 58.000 0.014 0.000 1.289 193 F CB -0.136 38.841 39.000 -0.038 0.000 1.028 193 F HN 0.038 nan 8.300 nan 0.000 0.494 194 L N 0.004 121.108 121.223 -0.198 0.000 2.034 194 L HA -0.136 4.203 4.340 -0.002 0.000 0.203 194 L C 2.502 179.312 176.870 -0.101 0.000 1.074 194 L CA 1.631 56.300 54.840 -0.284 0.000 0.748 194 L CB -0.881 41.108 42.059 -0.118 0.000 0.905 194 L HN 0.080 nan 8.230 nan 0.000 0.439 195 E N 0.328 120.516 120.200 -0.020 0.000 2.085 195 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 195 E C 1.703 178.358 176.600 0.091 0.000 0.994 195 E CA 1.716 58.146 56.400 0.050 0.000 0.801 195 E CB -0.199 29.523 29.700 0.036 0.000 0.743 195 E HN 0.471 nan 8.360 nan 0.000 0.453 196 D N -0.108 120.320 120.400 0.045 0.000 2.097 196 D HA -0.175 4.464 4.640 -0.002 0.000 0.195 196 D C 1.657 177.987 176.300 0.051 0.000 0.989 196 D CA 0.936 54.968 54.000 0.052 0.000 0.827 196 D CB -0.213 40.625 40.800 0.064 0.000 0.966 196 D HN 0.175 nan 8.370 nan 0.000 0.456 197 Y N -0.505 119.697 120.300 -0.163 0.000 2.181 197 Y HA -0.213 4.335 4.550 -0.002 0.000 0.288 197 Y C 1.991 177.881 175.900 -0.017 0.000 1.146 197 Y CA 1.197 59.184 58.100 -0.188 0.000 1.164 197 Y CB -0.215 37.893 38.460 -0.586 0.000 0.982 197 Y HN -0.028 nan 8.280 nan 0.000 0.515 198 F N 0.964 120.961 119.950 0.079 0.000 2.171 198 F HA -0.171 4.354 4.527 -0.003 0.000 0.300 198 F C 2.083 177.898 175.800 0.025 0.000 1.090 198 F CA 1.777 59.816 58.000 0.066 0.000 1.293 198 F CB -0.242 38.770 39.000 0.019 0.000 1.013 198 F HN -0.081 nan 8.300 nan 0.000 0.486 199 K N -0.083 120.364 120.400 0.078 0.000 2.057 199 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 199 K C 2.163 178.698 176.600 -0.107 0.000 1.050 199 K CA 1.441 57.721 56.287 -0.012 0.000 0.935 199 K CB -0.218 32.307 32.500 0.041 0.000 0.715 199 K HN 0.195 nan 8.250 nan 0.000 0.439 200 K N 0.266 120.609 120.400 -0.095 0.000 2.116 200 K HA -0.094 4.224 4.320 -0.002 0.000 0.203 200 K C 1.267 177.665 176.600 -0.336 0.000 1.052 200 K CA 1.260 57.440 56.287 -0.177 0.000 0.952 200 K CB 0.160 32.579 32.500 -0.135 0.000 0.729 200 K HN 0.201 nan 8.250 nan 0.000 0.446 201 H N -0.275 118.553 119.070 -0.403 0.000 2.648 201 H HA 0.236 4.791 4.556 -0.002 0.000 0.265 201 H C 0.014 175.148 175.328 -0.324 0.000 0.961 201 H CA 0.375 56.193 56.048 -0.383 0.000 1.185 201 H CB 0.719 30.141 29.762 -0.567 0.000 1.449 201 H HN 0.107 nan 8.280 nan 0.000 0.523 202 K N -0.907 119.260 120.400 -0.389 0.000 3.472 202 K HA -0.211 4.107 4.320 -0.002 0.000 0.315 202 K C -0.527 175.702 176.600 -0.618 0.000 1.320 202 K CA 0.986 56.908 56.287 -0.608 0.000 0.962 202 K CB -0.902 31.413 32.500 -0.308 0.000 1.251 202 K HN 0.180 nan 8.250 nan 0.000 0.443 203 K N -0.241 119.960 120.400 -0.331 0.000 2.522 203 K HA 0.563 4.881 4.320 -0.002 0.000 0.275 203 K C -0.673 176.136 176.600 0.348 0.000 1.006 203 K CA -0.809 55.519 56.287 0.068 0.000 0.890 203 K CB 1.237 33.810 32.500 0.123 0.000 1.475 203 K HN -0.038 nan 8.250 nan 0.000 0.441 204 L N 3.334 124.745 121.223 0.315 0.000 2.399 204 L HA 0.462 4.801 4.340 -0.002 0.000 0.266 204 L C -1.834 174.896 176.870 -0.234 0.000 1.114 204 L CA -1.796 53.109 54.840 0.109 0.000 0.804 204 L CB 0.831 42.901 42.059 0.020 0.000 1.146 204 L HN 0.472 nan 8.230 nan 0.000 0.451 205 P HA 0.004 nan 4.420 nan 0.000 0.270 205 P C -0.506 176.505 177.300 -0.481 0.000 1.223 205 P CA -0.290 62.065 63.100 -1.243 0.000 0.785 205 P CB 0.846 31.602 31.700 -1.573 0.000 0.923 206 D N 0.983 121.207 120.400 -0.293 0.000 2.221 206 D HA -0.130 4.508 4.640 -0.002 0.000 0.204 206 D C 1.555 177.769 176.300 -0.144 0.000 0.982 206 D CA 1.309 55.232 54.000 -0.128 0.000 0.857 206 D CB -0.398 40.382 40.800 -0.033 0.000 0.934 206 D HN 0.527 nan 8.370 nan 0.000 0.475 207 I N -2.349 118.084 120.570 -0.228 0.000 3.564 207 I HA 0.247 4.415 4.170 -0.002 0.000 0.294 207 I C 0.742 176.741 176.117 -0.196 0.000 1.289 207 I CA -0.311 60.859 61.300 -0.216 0.000 1.325 207 I CB -0.154 37.636 38.000 -0.350 0.000 1.039 207 I HN -0.237 nan 8.210 nan 0.000 0.474 208 A N 2.052 124.750 122.820 -0.204 0.000 2.363 208 A HA 0.500 4.818 4.320 -0.002 0.000 0.270 208 A C 0.112 177.612 177.584 -0.140 0.000 1.121 208 A CA -0.508 51.422 52.037 -0.178 0.000 0.800 208 A CB 0.248 19.139 19.000 -0.181 0.000 1.052 208 A HN 0.445 nan 8.150 nan 0.000 0.493 209 R N 2.133 122.521 120.500 -0.187 0.000 2.205 209 R HA 0.210 4.549 4.340 -0.002 0.000 0.342 209 R C 1.280 177.651 176.300 0.118 0.000 1.058 209 R CA 0.439 56.471 56.100 -0.114 0.000 0.904 209 R CB 0.545 30.517 30.300 -0.547 0.000 1.089 209 R HN 0.948 nan 8.270 nan 0.000 0.471 210 T N -1.300 113.351 114.554 0.162 0.000 2.803 210 T HA -0.201 4.148 4.350 -0.002 0.000 0.269 210 T C 1.139 175.909 174.700 0.116 0.000 1.052 210 T CA 1.342 63.513 62.100 0.118 0.000 1.136 210 T CB -0.169 68.739 68.868 0.066 0.000 0.864 210 T HN 0.604 nan 8.240 nan 0.000 0.467 211 H N -1.189 118.038 119.070 0.261 0.000 2.548 211 H HA 0.316 4.871 4.556 -0.002 0.000 0.265 211 H C 0.454 175.894 175.328 0.188 0.000 0.969 211 H CA -0.570 55.597 56.048 0.199 0.000 1.155 211 H CB -0.063 29.787 29.762 0.145 0.000 1.394 211 H HN 0.463 nan 8.280 nan 0.000 0.570 212 W N 1.907 123.248 121.300 0.068 0.000 2.190 212 W HA 0.003 4.662 4.660 -0.003 0.000 0.330 212 W C 1.141 177.657 176.519 -0.004 0.000 1.299 212 W CA -0.422 56.940 57.345 0.028 0.000 1.215 212 W CB 0.856 30.319 29.460 0.006 0.000 1.147 212 W HN 0.182 nan 8.180 nan 0.000 0.563 213 K N 0.763 121.211 120.400 0.080 0.000 2.059 213 K HA -0.215 4.104 4.320 -0.002 0.000 0.212 213 K C 1.866 178.495 176.600 0.048 0.000 1.050 213 K CA 2.398 58.706 56.287 0.035 0.000 0.927 213 K CB -0.424 32.080 32.500 0.006 0.000 0.714 213 K HN 0.470 nan 8.250 nan 0.000 0.447 214 T N 0.996 115.603 114.554 0.090 0.000 2.665 214 T HA -0.204 4.144 4.350 -0.002 0.000 0.268 214 T C 2.223 176.921 174.700 -0.002 0.000 1.035 214 T CA 1.569 63.697 62.100 0.047 0.000 1.151 214 T CB -0.518 68.392 68.868 0.071 0.000 0.862 214 T HN 0.334 nan 8.240 nan 0.000 0.438 215 C N 1.112 120.427 119.300 0.026 0.000 2.446 215 C HA 0.038 4.497 4.460 -0.002 0.000 0.277 215 C C 2.741 177.683 174.990 -0.079 0.000 1.275 215 C CA 0.260 59.255 59.018 -0.038 0.000 1.727 215 C CB -0.792 26.954 27.740 0.010 0.000 2.010 215 C HN 0.579 nan 8.230 nan 0.000 0.486 216 K N 0.920 121.297 120.400 -0.038 0.000 2.103 216 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 216 K C 2.297 178.842 176.600 -0.091 0.000 1.048 216 K CA 1.550 57.794 56.287 -0.071 0.000 0.930 216 K CB -0.162 32.306 32.500 -0.053 0.000 0.716 216 K HN 0.248 nan 8.250 nan 0.000 0.444 217 R N 1.379 121.832 120.500 -0.078 0.000 2.066 217 R HA -0.021 4.318 4.340 -0.002 0.000 0.232 217 R C 2.041 178.254 176.300 -0.145 0.000 1.131 217 R CA 1.516 57.565 56.100 -0.084 0.000 0.955 217 R CB -0.694 29.573 30.300 -0.055 0.000 0.851 217 R HN 0.280 nan 8.270 nan 0.000 0.432 218 I N 0.439 120.885 120.570 -0.206 0.000 2.194 218 I HA -0.320 3.849 4.170 -0.002 0.000 0.246 218 I C 2.038 177.829 176.117 -0.544 0.000 1.093 218 I CA 1.415 62.488 61.300 -0.379 0.000 1.355 218 I CB -0.266 37.458 38.000 -0.459 0.000 1.046 218 I HN 0.181 nan 8.210 nan 0.000 0.413 219 L N -0.055 120.918 121.223 -0.417 0.000 2.141 219 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 219 L C 2.324 179.109 176.870 -0.141 0.000 1.094 219 L CA 1.216 55.878 54.840 -0.297 0.000 0.763 219 L CB -0.646 41.323 42.059 -0.150 0.000 0.908 219 L HN 0.374 nan 8.230 nan 0.000 0.437 220 D N 0.512 120.840 120.400 -0.120 0.000 2.194 220 D HA -0.151 4.488 4.640 -0.002 0.000 0.204 220 D C 1.972 178.244 176.300 -0.046 0.000 0.964 220 D CA 0.854 54.816 54.000 -0.063 0.000 0.846 220 D CB 0.269 41.036 40.800 -0.055 0.000 0.962 220 D HN 0.256 nan 8.370 nan 0.000 0.490 221 K N 0.318 120.676 120.400 -0.071 0.000 2.063 221 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 221 K C 2.146 178.753 176.600 0.011 0.000 1.048 221 K CA 1.583 57.850 56.287 -0.034 0.000 0.928 221 K CB -0.104 32.367 32.500 -0.049 0.000 0.713 221 K HN 0.121 nan 8.250 nan 0.000 0.442 222 S N 0.125 115.851 115.700 0.043 0.000 2.555 222 S HA -0.002 4.467 4.470 -0.002 0.000 0.230 222 S C 1.183 175.822 174.600 0.065 0.000 0.978 222 S CA 1.129 59.391 58.200 0.105 0.000 0.934 222 S CB -0.154 63.186 63.200 0.234 0.000 0.766 222 S HN 0.358 nan 8.310 nan 0.000 0.533 223 K N -1.562 118.858 120.400 0.034 0.000 3.426 223 K HA -0.322 3.996 4.320 -0.002 0.000 0.315 223 K C 1.490 178.107 176.600 0.029 0.000 1.293 223 K CA 2.574 58.874 56.287 0.022 0.000 0.955 223 K CB -3.015 29.497 32.500 0.020 0.000 1.238 223 K HN 1.124 nan 8.250 nan 0.000 0.441 224 Q N -2.099 117.730 119.800 0.049 0.000 2.020 224 Q HA 0.462 4.801 4.340 -0.002 0.000 0.198 224 Q C 2.232 178.253 176.000 0.034 0.000 0.974 224 Q CA 2.930 58.762 55.803 0.049 0.000 0.829 224 Q CB -0.325 28.461 28.738 0.079 0.000 0.894 224 Q HN 2.446 nan 8.270 nan 0.000 0.433 225 T N 0.000 114.572 114.554 0.031 0.000 3.816 225 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 225 T CA 0.000 62.107 62.100 0.011 0.000 1.349 225 T CB 0.000 68.879 68.868 0.018 0.000 0.612 225 T HN 0.000 nan 8.240 nan 0.000 0.658