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 1p8z_1_G DATA FIRST_RESID 26 DATA SEQUENCE VVEHPEFLKA GKEPGLQIWR VEKFDLVPVP TNLYGDFFTG DAYVILKTVQ DATA SEQUENCE LRNGNLQYDL HYWLGNECSQ DESGAAAIFT VQLDDYLNGR AVQHREVQGF DATA SEQUENCE ESATFLGYFK SGLKYKKGGV ASGFKHVVPN E 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.227 176.094 0.222 0.000 1.182 26 V CA 0.000 62.468 62.300 0.280 0.000 1.235 26 V CB 0.000 31.929 31.823 0.176 0.000 1.184 27 V N 2.996 123.063 119.914 0.254 0.000 2.808 27 V HA 0.455 4.574 4.120 -0.001 0.000 0.308 27 V C 0.335 176.407 176.094 -0.037 0.000 1.099 27 V CA -0.582 61.708 62.300 -0.017 0.000 0.920 27 V CB 1.984 33.580 31.823 -0.377 0.000 1.014 27 V HN 1.001 nan 8.190 nan 0.000 0.425 28 E N 0.669 120.836 120.200 -0.054 0.000 2.489 28 E HA 0.011 4.360 4.350 -0.001 0.000 0.193 28 E C 0.348 176.880 176.600 -0.114 0.000 1.057 28 E CA -0.088 56.284 56.400 -0.046 0.000 0.866 28 E CB 0.102 29.783 29.700 -0.031 0.000 0.916 28 E HN 0.779 nan 8.360 nan 0.000 0.500 29 H N 2.091 120.992 119.070 -0.281 0.000 3.157 29 H HA -0.035 4.520 4.556 -0.001 0.000 0.299 29 H C -1.721 173.485 175.328 -0.203 0.000 0.961 29 H CA -1.118 54.734 56.048 -0.327 0.000 1.428 29 H CB 0.777 30.143 29.762 -0.660 0.000 1.459 29 H HN -0.134 nan 8.280 nan 0.000 0.566 30 P HA -0.260 nan 4.420 nan 0.000 0.217 30 P C 1.135 178.386 177.300 -0.083 0.000 1.158 30 P CA 1.614 64.561 63.100 -0.256 0.000 0.887 30 P CB 0.320 31.856 31.700 -0.274 0.000 0.792 31 E N -1.730 118.447 120.200 -0.037 0.000 2.153 31 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 31 E C 1.888 178.624 176.600 0.227 0.000 0.988 31 E CA 0.945 57.486 56.400 0.235 0.000 0.811 31 E CB -0.845 29.000 29.700 0.241 0.000 0.746 31 E HN 0.312 nan 8.360 nan 0.000 0.466 32 F N 0.591 120.437 119.950 -0.173 0.000 2.234 32 F HA -0.109 4.418 4.527 -0.001 0.000 0.299 32 F C 2.157 177.714 175.800 -0.405 0.000 1.087 32 F CA 0.468 58.185 58.000 -0.472 0.000 1.340 32 F CB -0.385 38.137 39.000 -0.796 0.000 1.031 32 F HN 0.027 nan 8.300 nan 0.000 0.500 33 L N -0.093 121.119 121.223 -0.018 0.000 2.156 33 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 33 L C 1.899 178.843 176.870 0.124 0.000 1.095 33 L CA 1.610 56.492 54.840 0.070 0.000 0.770 33 L CB -1.081 41.017 42.059 0.065 0.000 0.914 33 L HN 0.172 nan 8.230 nan 0.000 0.439 34 K N -0.318 120.168 120.400 0.143 0.000 2.444 34 K HA 0.170 4.490 4.320 -0.001 0.000 0.193 34 K C 0.798 177.538 176.600 0.232 0.000 1.024 34 K CA -0.062 56.334 56.287 0.181 0.000 1.077 34 K CB 0.274 32.895 32.500 0.201 0.000 0.833 34 K HN 0.139 nan 8.250 nan 0.000 0.517 35 A N 1.147 124.101 122.820 0.224 0.000 2.450 35 A HA 0.416 4.736 4.320 -0.001 0.000 0.255 35 A C 1.041 178.720 177.584 0.158 0.000 1.096 35 A CA 0.368 52.550 52.037 0.241 0.000 0.778 35 A CB -0.261 18.772 19.000 0.055 0.000 1.031 35 A HN 0.442 nan 8.150 nan 0.000 0.494 36 G N 2.040 110.953 108.800 0.188 0.000 2.390 36 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.299 36 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.299 36 G C 0.722 175.812 174.900 0.315 0.000 1.002 36 G CA 0.733 46.003 45.100 0.282 0.000 0.979 36 G HN 0.709 nan 8.290 nan 0.000 0.513 37 K N -0.090 120.436 120.400 0.211 0.000 2.323 37 K HA 0.103 4.422 4.320 -0.001 0.000 0.197 37 K C 1.207 177.885 176.600 0.130 0.000 1.043 37 K CA 1.322 57.711 56.287 0.169 0.000 0.997 37 K CB 0.493 33.074 32.500 0.135 0.000 0.807 37 K HN 0.907 nan 8.250 nan 0.000 0.497 38 E N 0.644 120.915 120.200 0.118 0.000 2.383 38 E HA 0.357 4.706 4.350 -0.001 0.000 0.275 38 E C -2.960 173.677 176.600 0.062 0.000 0.918 38 E CA -2.285 54.159 56.400 0.074 0.000 0.764 38 E CB 1.927 31.657 29.700 0.050 0.000 1.252 38 E HN -0.303 nan 8.360 nan 0.000 0.449 39 P HA 0.249 nan 4.420 nan 0.000 0.264 39 P C -0.164 177.139 177.300 0.005 0.000 1.183 39 P CA 1.150 64.259 63.100 0.015 0.000 0.763 39 P CB 0.630 32.329 31.700 -0.001 0.000 0.807 40 G N 1.473 110.268 108.800 -0.009 0.000 2.332 40 G HA2 0.173 4.132 3.960 -0.001 0.000 0.265 40 G HA3 0.173 4.132 3.960 -0.001 0.000 0.265 40 G C -2.240 172.610 174.900 -0.083 0.000 1.329 40 G CA -0.780 44.296 45.100 -0.039 0.000 0.949 40 G HN 0.575 nan 8.290 nan 0.000 0.476 41 L N 0.827 121.997 121.223 -0.088 0.000 2.381 41 L HA 0.636 4.975 4.340 -0.001 0.000 0.274 41 L C -0.713 176.109 176.870 -0.081 0.000 0.988 41 L CA -0.547 54.194 54.840 -0.164 0.000 0.824 41 L CB 1.826 43.746 42.059 -0.232 0.000 1.263 41 L HN 0.763 nan 8.230 nan 0.000 0.410 42 Q N 4.993 124.654 119.800 -0.232 0.000 2.340 42 Q HA 0.629 4.969 4.340 -0.001 0.000 0.268 42 Q C -1.245 174.337 176.000 -0.696 0.000 1.031 42 Q CA -0.493 55.048 55.803 -0.437 0.000 0.804 42 Q CB 3.352 31.751 28.738 -0.565 0.000 1.286 42 Q HN 0.524 nan 8.270 nan 0.000 0.448 43 I N 1.390 121.487 120.570 -0.788 0.000 2.509 43 I HA 0.507 4.676 4.170 -0.001 0.000 0.293 43 I C -0.763 175.145 176.117 -0.348 0.000 1.020 43 I CA -0.795 60.206 61.300 -0.499 0.000 1.088 43 I CB 1.527 39.175 38.000 -0.586 0.000 1.267 43 I HN 0.394 nan 8.210 nan 0.000 0.430 44 W N 4.323 125.755 121.300 0.221 0.000 2.781 44 W HA 0.582 5.242 4.660 -0.001 0.000 0.345 44 W C -0.255 176.403 176.519 0.232 0.000 1.085 44 W CA -0.752 56.706 57.345 0.190 0.000 1.198 44 W CB 2.267 31.785 29.460 0.095 0.000 1.423 44 W HN 0.363 nan 8.180 nan 0.000 0.532 45 R N 0.908 121.582 120.500 0.289 0.000 2.637 45 R HA 0.564 4.903 4.340 -0.001 0.000 0.291 45 R C -1.211 175.093 176.300 0.006 0.000 0.963 45 R CA -0.565 55.484 56.100 -0.084 0.000 0.901 45 R CB 2.076 32.199 30.300 -0.295 0.000 1.160 45 R HN 0.272 nan 8.270 nan 0.000 0.457 46 V N 3.850 123.753 119.914 -0.019 0.000 2.488 46 V HA 0.193 4.312 4.120 -0.001 0.000 0.277 46 V C -0.346 175.726 176.094 -0.035 0.000 1.046 46 V CA 0.223 62.560 62.300 0.062 0.000 0.986 46 V CB 1.228 33.121 31.823 0.118 0.000 0.989 46 V HN 0.798 nan 8.190 nan 0.000 0.475 47 E N 4.027 124.216 120.200 -0.018 0.000 2.283 47 E HA 0.401 4.750 4.350 -0.001 0.000 0.258 47 E C -0.645 175.908 176.600 -0.080 0.000 0.893 47 E CA -1.018 55.341 56.400 -0.070 0.000 0.798 47 E CB 1.445 31.121 29.700 -0.039 0.000 1.242 47 E HN 0.505 nan 8.360 nan 0.000 0.414 48 K N 1.964 122.238 120.400 -0.210 0.000 3.490 48 K HA -0.236 4.083 4.320 -0.001 0.000 0.273 48 K C -0.673 175.865 176.600 -0.104 0.000 0.916 48 K CA 0.614 56.730 56.287 -0.285 0.000 0.718 48 K CB -1.732 30.720 32.500 -0.080 0.000 1.477 48 K HN 0.779 nan 8.250 nan 0.000 0.452 49 F N -2.962 116.997 119.950 0.015 0.000 3.057 49 F HA -0.347 4.179 4.527 -0.001 0.000 0.287 49 F C 0.544 176.462 175.800 0.197 0.000 0.834 49 F CA 0.991 59.020 58.000 0.048 0.000 1.147 49 F CB -1.046 37.944 39.000 -0.017 0.000 1.245 49 F HN 0.457 nan 8.300 nan 0.000 0.509 50 D N 0.176 120.753 120.400 0.295 0.000 2.645 50 D HA 0.542 5.181 4.640 -0.001 0.000 0.228 50 D C -0.968 175.305 176.300 -0.045 0.000 1.148 50 D CA -0.470 53.631 54.000 0.167 0.000 0.860 50 D CB 1.510 42.381 40.800 0.120 0.000 1.548 50 D HN 0.068 nan 8.370 nan 0.000 0.460 51 L N 2.642 123.615 121.223 -0.416 0.000 2.268 51 L HA 0.445 4.784 4.340 -0.001 0.000 0.289 51 L C -0.803 176.067 176.870 -0.000 0.000 1.064 51 L CA -0.689 53.886 54.840 -0.442 0.000 0.824 51 L CB 1.070 42.530 42.059 -0.999 0.000 1.202 51 L HN 0.217 nan 8.230 nan 0.000 0.433 52 V N 6.250 126.251 119.914 0.146 0.000 2.384 52 V HA 0.360 4.479 4.120 -0.001 0.000 0.287 52 V C -2.001 174.303 176.094 0.349 0.000 1.020 52 V CA -1.771 60.663 62.300 0.223 0.000 0.850 52 V CB 1.784 33.679 31.823 0.119 0.000 0.987 52 V HN 0.586 nan 8.190 nan 0.000 0.436 53 P HA 0.101 nan 4.420 nan 0.000 0.268 53 P C -0.373 177.015 177.300 0.146 0.000 1.204 53 P CA 0.153 63.372 63.100 0.199 0.000 0.768 53 P CB 1.053 32.840 31.700 0.146 0.000 0.842 54 V N 6.579 126.579 119.914 0.143 0.000 2.530 54 V HA 0.142 4.261 4.120 -0.001 0.000 0.282 54 V C -1.777 174.440 176.094 0.205 0.000 1.048 54 V CA -1.567 60.860 62.300 0.211 0.000 0.997 54 V CB 0.258 32.238 31.823 0.260 0.000 0.987 54 V HN 0.543 nan 8.190 nan 0.000 0.477 55 P HA 0.031 nan 4.420 nan 0.000 0.263 55 P C 1.069 178.329 177.300 -0.067 0.000 1.175 55 P CA 0.340 63.456 63.100 0.027 0.000 0.761 55 P CB 0.367 32.081 31.700 0.023 0.000 0.794 56 T N 1.117 115.512 114.554 -0.265 0.000 2.699 56 T HA -0.207 4.143 4.350 -0.001 0.000 0.268 56 T C 1.426 175.789 174.700 -0.561 0.000 1.036 56 T CA 1.742 63.414 62.100 -0.713 0.000 1.147 56 T CB -0.830 67.710 68.868 -0.546 0.000 0.862 56 T HN 0.574 nan 8.240 nan 0.000 0.446 57 N N 1.969 120.508 118.700 -0.268 0.000 2.519 57 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 57 N C 1.442 176.887 175.510 -0.108 0.000 1.062 57 N CA 0.731 53.678 53.050 -0.171 0.000 0.910 57 N CB -0.503 37.917 38.487 -0.111 0.000 0.958 57 N HN 0.405 nan 8.380 nan 0.000 0.445 58 L N -0.254 120.933 121.223 -0.061 0.000 2.607 58 L HA 0.191 4.530 4.340 -0.001 0.000 0.228 58 L C -0.070 176.797 176.870 -0.005 0.000 1.123 58 L CA -0.416 54.406 54.840 -0.031 0.000 0.890 58 L CB -0.250 41.809 42.059 -0.001 0.000 1.103 58 L HN -0.082 nan 8.230 nan 0.000 0.468 59 Y N 1.089 121.284 120.300 -0.175 0.000 2.721 59 Y HA 0.194 4.743 4.550 -0.001 0.000 0.329 59 Y C 1.479 177.260 175.900 -0.198 0.000 1.211 59 Y CA 0.653 58.648 58.100 -0.174 0.000 1.512 59 Y CB 0.042 38.462 38.460 -0.067 0.000 1.249 59 Y HN 0.249 nan 8.280 nan 0.000 0.549 60 G N 2.343 110.913 108.800 -0.383 0.000 2.218 60 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 60 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 60 G C -0.349 174.091 174.900 -0.767 0.000 0.994 60 G CA -0.175 44.578 45.100 -0.577 0.000 0.637 60 G HN 0.531 nan 8.290 nan 0.000 0.505 61 D N 0.783 120.706 120.400 -0.795 0.000 2.392 61 D HA 0.579 5.218 4.640 -0.001 0.000 0.228 61 D C -0.583 175.188 176.300 -0.881 0.000 1.074 61 D CA 0.037 53.653 54.000 -0.640 0.000 0.838 61 D CB 0.688 41.243 40.800 -0.410 0.000 1.067 61 D HN 0.150 nan 8.370 nan 0.000 0.511 62 F N 1.162 120.821 119.950 -0.483 0.000 2.458 62 F HA 0.365 4.891 4.527 -0.001 0.000 0.336 62 F C 0.428 176.158 175.800 -0.116 0.000 1.114 62 F CA -1.117 56.548 58.000 -0.558 0.000 0.987 62 F CB 1.114 39.300 39.000 -1.356 0.000 1.130 62 F HN 0.144 nan 8.300 nan 0.000 0.458 63 F N 1.491 121.710 119.950 0.449 0.000 2.506 63 F HA 0.089 4.616 4.527 -0.001 0.000 0.371 63 F C 1.868 177.977 175.800 0.516 0.000 1.078 63 F CA -0.166 58.076 58.000 0.403 0.000 1.195 63 F CB 0.972 40.170 39.000 0.331 0.000 1.099 63 F HN 0.633 nan 8.300 nan 0.000 0.548 64 T N -0.723 114.154 114.554 0.538 0.000 2.996 64 T HA -0.102 4.248 4.350 -0.001 0.000 0.271 64 T C 1.737 176.620 174.700 0.305 0.000 1.126 64 T CA 1.043 63.395 62.100 0.420 0.000 1.103 64 T CB -0.365 68.640 68.868 0.227 0.000 0.870 64 T HN 0.710 nan 8.240 nan 0.000 0.528 65 G N -0.118 108.885 108.800 0.338 0.000 3.233 65 G HA2 0.335 4.294 3.960 -0.001 0.000 0.234 65 G HA3 0.335 4.294 3.960 -0.001 0.000 0.234 65 G C -0.313 174.703 174.900 0.193 0.000 1.137 65 G CA -0.367 44.855 45.100 0.204 0.000 0.763 65 G HN 0.395 nan 8.290 nan 0.000 0.549 66 D N -0.435 120.169 120.400 0.340 0.000 2.621 66 D HA 0.757 5.397 4.640 -0.001 0.000 0.255 66 D C -0.297 176.225 176.300 0.369 0.000 1.122 66 D CA -0.267 53.892 54.000 0.264 0.000 1.096 66 D CB 1.922 42.848 40.800 0.210 0.000 1.282 66 D HN 0.109 nan 8.370 nan 0.000 0.619 67 A N 0.012 122.963 122.820 0.218 0.000 2.449 67 A HA 0.706 5.025 4.320 -0.001 0.000 0.302 67 A C -1.737 176.027 177.584 0.301 0.000 1.048 67 A CA -0.512 51.741 52.037 0.360 0.000 0.708 67 A CB 0.913 20.029 19.000 0.194 0.000 1.274 67 A HN 0.435 nan 8.150 nan 0.000 0.410 68 Y N -0.351 120.238 120.300 0.482 0.000 2.634 68 Y HA 0.662 5.211 4.550 -0.001 0.000 0.340 68 Y C -0.205 175.982 175.900 0.478 0.000 1.058 68 Y CA -1.167 57.222 58.100 0.480 0.000 1.081 68 Y CB 2.190 40.982 38.460 0.554 0.000 1.295 68 Y HN 0.432 nan 8.280 nan 0.000 0.487 69 V N 3.079 123.403 119.914 0.683 0.000 2.531 69 V HA 0.477 4.596 4.120 -0.001 0.000 0.301 69 V C -1.013 175.479 176.094 0.663 0.000 1.034 69 V CA -0.639 62.033 62.300 0.621 0.000 0.865 69 V CB 1.544 33.673 31.823 0.509 0.000 0.995 69 V HN 0.459 nan 8.190 nan 0.000 0.424 70 I N 5.687 126.613 120.570 0.594 0.000 2.433 70 I HA 0.554 4.723 4.170 -0.001 0.000 0.292 70 I C -0.650 175.720 176.117 0.422 0.000 1.001 70 I CA -0.440 61.135 61.300 0.459 0.000 1.119 70 I CB 1.733 40.060 38.000 0.544 0.000 1.289 70 I HN 0.458 nan 8.210 nan 0.000 0.438 71 L N 6.894 128.273 121.223 0.261 0.000 2.349 71 L HA 0.668 5.008 4.340 -0.001 0.000 0.278 71 L C -0.825 176.073 176.870 0.046 0.000 0.996 71 L CA -0.602 54.390 54.840 0.253 0.000 0.825 71 L CB 1.059 43.338 42.059 0.368 0.000 1.243 71 L HN 0.444 nan 8.230 nan 0.000 0.412 72 K N 2.912 123.337 120.400 0.042 0.000 2.307 72 K HA 0.660 4.979 4.320 -0.001 0.000 0.263 72 K C -1.173 175.486 176.600 0.097 0.000 0.973 72 K CA -0.197 56.012 56.287 -0.131 0.000 0.846 72 K CB 1.363 33.573 32.500 -0.483 0.000 1.100 72 K HN 0.664 nan 8.250 nan 0.000 0.438 73 T N 3.294 117.897 114.554 0.081 0.000 2.779 73 T HA 0.484 4.833 4.350 -0.001 0.000 0.280 73 T C -0.854 173.856 174.700 0.016 0.000 0.987 73 T CA -0.643 61.530 62.100 0.121 0.000 0.966 73 T CB 1.237 70.230 68.868 0.207 0.000 0.933 73 T HN 0.265 nan 8.240 nan 0.000 0.442 74 V N 4.339 124.238 119.914 -0.024 0.000 2.628 74 V HA 0.347 4.466 4.120 -0.001 0.000 0.306 74 V C 0.043 176.105 176.094 -0.054 0.000 1.045 74 V CA -1.089 61.196 62.300 -0.024 0.000 0.905 74 V CB 1.940 33.767 31.823 0.007 0.000 0.997 74 V HN 0.904 nan 8.190 nan 0.000 0.436 75 Q N 4.843 124.624 119.800 -0.032 0.000 2.344 75 Q HA 0.419 4.758 4.340 -0.001 0.000 0.253 75 Q C -0.936 175.048 176.000 -0.026 0.000 1.050 75 Q CA -0.250 55.534 55.803 -0.031 0.000 0.912 75 Q CB 1.058 29.785 28.738 -0.018 0.000 1.258 75 Q HN 0.428 nan 8.270 nan 0.000 0.443 76 L N 5.184 126.386 121.223 -0.034 0.000 2.387 76 L HA 0.177 4.516 4.340 -0.001 0.000 0.259 76 L C 0.897 177.755 176.870 -0.020 0.000 1.050 76 L CA -0.232 54.593 54.840 -0.025 0.000 0.922 76 L CB 0.589 42.630 42.059 -0.031 0.000 1.280 76 L HN 0.806 nan 8.230 nan 0.000 0.449 77 R N 2.553 123.045 120.500 -0.013 0.000 2.459 77 R HA -0.338 4.001 4.340 -0.001 0.000 0.216 77 R C 0.887 177.181 176.300 -0.009 0.000 0.939 77 R CA 2.708 58.802 56.100 -0.009 0.000 0.742 77 R CB -1.443 28.854 30.300 -0.006 0.000 0.901 77 R HN 0.804 nan 8.270 nan 0.000 0.382 78 N N 1.157 119.851 118.700 -0.009 0.000 2.626 78 N HA 0.086 4.825 4.740 -0.001 0.000 0.226 78 N C 0.493 175.997 175.510 -0.011 0.000 1.376 78 N CA 0.154 53.199 53.050 -0.008 0.000 0.894 78 N CB -0.044 38.439 38.487 -0.006 0.000 1.218 78 N HN 0.672 nan 8.380 nan 0.000 0.492 79 G N 0.929 109.722 108.800 -0.013 0.000 2.422 79 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.301 79 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.301 79 G C -0.146 174.740 174.900 -0.022 0.000 0.981 79 G CA 0.285 45.377 45.100 -0.014 0.000 0.994 79 G HN 0.641 nan 8.290 nan 0.000 0.514 80 N N -0.272 118.407 118.700 -0.034 0.000 2.914 80 N HA 0.376 5.115 4.740 -0.001 0.000 0.304 80 N C 0.828 176.283 175.510 -0.092 0.000 1.727 80 N CA -0.593 52.429 53.050 -0.046 0.000 0.986 80 N CB 0.114 38.582 38.487 -0.031 0.000 1.297 80 N HN 0.372 nan 8.380 nan 0.000 0.490 81 L N 0.833 121.976 121.223 -0.132 0.000 2.628 81 L HA -0.119 4.220 4.340 -0.001 0.000 0.292 81 L C 0.586 177.218 176.870 -0.397 0.000 1.250 81 L CA 0.983 55.665 54.840 -0.263 0.000 0.892 81 L CB 0.399 42.264 42.059 -0.322 0.000 1.138 81 L HN 0.426 nan 8.230 nan 0.000 0.502 82 Q N 3.097 122.671 119.800 -0.377 0.000 2.337 82 Q HA 0.427 4.766 4.340 -0.001 0.000 0.266 82 Q C -1.792 174.049 176.000 -0.266 0.000 1.023 82 Q CA -0.614 55.029 55.803 -0.267 0.000 0.829 82 Q CB 1.660 30.353 28.738 -0.075 0.000 1.306 82 Q HN 0.443 nan 8.270 nan 0.000 0.449 83 Y N 1.458 121.816 120.300 0.097 0.000 2.409 83 Y HA 0.427 4.976 4.550 -0.001 0.000 0.343 83 Y C -0.550 175.452 175.900 0.170 0.000 0.973 83 Y CA -1.040 57.133 58.100 0.121 0.000 1.064 83 Y CB 2.048 40.570 38.460 0.103 0.000 1.207 83 Y HN 0.475 nan 8.280 nan 0.000 0.452 84 D N 4.010 124.656 120.400 0.411 0.000 2.620 84 D HA 0.337 4.976 4.640 -0.001 0.000 0.252 84 D C -1.200 175.417 176.300 0.529 0.000 1.207 84 D CA -0.311 53.967 54.000 0.462 0.000 0.884 84 D CB 2.330 43.502 40.800 0.621 0.000 1.262 84 D HN 0.449 nan 8.370 nan 0.000 0.552 85 L N 3.563 125.011 121.223 0.375 0.000 2.275 85 L HA 0.334 4.673 4.340 -0.001 0.000 0.288 85 L C -0.043 177.037 176.870 0.351 0.000 1.046 85 L CA -0.427 54.644 54.840 0.384 0.000 0.805 85 L CB 0.933 43.128 42.059 0.227 0.000 1.193 85 L HN 0.276 nan 8.230 nan 0.000 0.426 86 H N 3.633 122.968 119.070 0.441 0.000 2.600 86 H HA 0.333 4.888 4.556 -0.001 0.000 0.357 86 H C -1.420 174.140 175.328 0.387 0.000 1.106 86 H CA -0.683 55.592 56.048 0.378 0.000 1.193 86 H CB 2.077 32.099 29.762 0.433 0.000 1.594 86 H HN 0.492 nan 8.280 nan 0.000 0.526 87 Y N -0.113 120.349 120.300 0.271 0.000 2.328 87 Y HA 0.306 4.856 4.550 -0.001 0.000 0.336 87 Y C -1.050 174.947 175.900 0.162 0.000 0.960 87 Y CA -1.426 56.822 58.100 0.247 0.000 1.134 87 Y CB 0.877 39.447 38.460 0.182 0.000 1.166 87 Y HN 0.556 nan 8.280 nan 0.000 0.464 88 W N 7.019 128.356 121.300 0.061 0.000 2.361 88 W HA 0.700 5.359 4.660 -0.001 0.000 0.309 88 W C -1.826 174.701 176.519 0.013 0.000 1.122 88 W CA -1.149 56.091 57.345 -0.176 0.000 1.208 88 W CB 1.098 30.291 29.460 -0.445 0.000 1.246 88 W HN 0.615 nan 8.180 nan 0.000 0.490 89 L N 7.329 128.189 121.223 -0.606 0.000 2.305 89 L HA 0.576 4.915 4.340 -0.001 0.000 0.284 89 L C 0.870 177.143 176.870 -0.995 0.000 1.013 89 L CA -1.045 53.500 54.840 -0.491 0.000 0.819 89 L CB 1.095 43.000 42.059 -0.257 0.000 1.227 89 L HN 0.621 nan 8.230 nan 0.000 0.417 90 G N 1.140 109.537 108.800 -0.672 0.000 2.444 90 G HA2 0.081 4.041 3.960 -0.001 0.000 0.268 90 G HA3 0.081 4.041 3.960 -0.001 0.000 0.268 90 G C 0.644 175.368 174.900 -0.294 0.000 1.203 90 G CA -0.494 44.250 45.100 -0.594 0.000 0.835 90 G HN 0.700 nan 8.290 nan 0.000 0.543 91 N N 0.546 119.102 118.700 -0.240 0.000 2.334 91 N HA -0.105 4.634 4.740 -0.001 0.000 0.187 91 N C 0.976 176.455 175.510 -0.051 0.000 1.016 91 N CA 1.103 54.077 53.050 -0.126 0.000 0.879 91 N CB 0.291 38.726 38.487 -0.088 0.000 0.965 91 N HN 0.617 nan 8.380 nan 0.000 0.438 92 E N -0.382 119.813 120.200 -0.008 0.000 2.685 92 E HA 0.097 4.446 4.350 -0.001 0.000 0.208 92 E C -0.224 176.393 176.600 0.029 0.000 0.996 92 E CA -0.351 56.061 56.400 0.020 0.000 1.054 92 E CB 0.140 29.869 29.700 0.048 0.000 1.075 92 E HN 0.336 nan 8.360 nan 0.000 0.460 93 C N 0.371 119.679 119.300 0.013 0.000 2.539 93 C HA 0.671 5.130 4.460 -0.001 0.000 0.392 93 C C 1.056 176.047 174.990 0.000 0.000 1.269 93 C CA -1.148 57.882 59.018 0.021 0.000 2.250 93 C CB 0.354 28.111 27.740 0.029 0.000 2.584 93 C HN 0.364 nan 8.230 nan 0.000 0.589 94 S N 2.107 117.801 115.700 -0.010 0.000 2.603 94 S HA 0.155 4.624 4.470 -0.001 0.000 0.268 94 S C 0.880 175.471 174.600 -0.014 0.000 1.317 94 S CA -0.148 58.053 58.200 0.000 0.000 1.012 94 S CB 0.869 64.068 63.200 -0.001 0.000 0.926 94 S HN 0.980 nan 8.310 nan 0.000 0.539 95 Q N 1.093 120.923 119.800 0.049 0.000 2.112 95 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 95 Q C 1.612 177.574 176.000 -0.062 0.000 0.987 95 Q CA 2.235 58.073 55.803 0.058 0.000 0.858 95 Q CB -0.383 28.475 28.738 0.199 0.000 0.905 95 Q HN 0.947 nan 8.270 nan 0.000 0.420 96 D N -0.727 119.501 120.400 -0.287 0.000 2.263 96 D HA -0.204 4.436 4.640 -0.001 0.000 0.208 96 D C 1.097 177.200 176.300 -0.329 0.000 0.971 96 D CA 1.217 54.873 54.000 -0.573 0.000 0.867 96 D CB -0.153 39.906 40.800 -1.235 0.000 0.929 96 D HN 0.501 nan 8.370 nan 0.000 0.492 97 E N 0.723 120.780 120.200 -0.239 0.000 2.060 97 E HA -0.092 4.257 4.350 -0.001 0.000 0.189 97 E C 2.435 178.999 176.600 -0.061 0.000 0.974 97 E CA 1.182 57.494 56.400 -0.148 0.000 0.808 97 E CB 0.029 29.668 29.700 -0.101 0.000 0.768 97 E HN 0.364 nan 8.360 nan 0.000 0.453 98 S N 0.656 116.333 115.700 -0.038 0.000 2.399 98 S HA -0.087 4.382 4.470 -0.001 0.000 0.231 98 S C 2.175 176.750 174.600 -0.041 0.000 1.022 98 S CA 0.973 59.175 58.200 0.003 0.000 0.983 98 S CB -0.619 62.586 63.200 0.007 0.000 0.803 98 S HN 0.308 nan 8.310 nan 0.000 0.480 99 G N 1.466 110.221 108.800 -0.075 0.000 2.402 99 G HA2 0.138 4.097 3.960 -0.001 0.000 0.216 99 G HA3 0.138 4.097 3.960 -0.001 0.000 0.216 99 G C 1.644 176.433 174.900 -0.185 0.000 1.162 99 G CA 0.655 45.691 45.100 -0.106 0.000 0.777 99 G HN 0.744 nan 8.290 nan 0.000 0.539 100 A N 1.108 123.811 122.820 -0.196 0.000 1.930 100 A HA 0.346 4.665 4.320 -0.001 0.000 0.217 100 A C 2.783 180.177 177.584 -0.317 0.000 1.175 100 A CA 2.034 53.854 52.037 -0.362 0.000 0.627 100 A CB -0.677 18.178 19.000 -0.241 0.000 0.815 100 A HN 0.689 nan 8.150 nan 0.000 0.443 101 A N 0.061 122.844 122.820 -0.062 0.000 1.877 101 A HA 0.148 4.467 4.320 -0.001 0.000 0.216 101 A C 2.525 179.984 177.584 -0.209 0.000 1.186 101 A CA 2.137 54.216 52.037 0.070 0.000 0.620 101 A CB -1.094 18.012 19.000 0.177 0.000 0.822 101 A HN 1.044 nan 8.150 nan 0.000 0.443 102 A N -0.065 122.507 122.820 -0.414 0.000 1.883 102 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 102 A C 2.135 179.474 177.584 -0.409 0.000 1.186 102 A CA 1.661 53.277 52.037 -0.703 0.000 0.624 102 A CB -0.641 18.078 19.000 -0.469 0.000 0.822 102 A HN 0.511 nan 8.150 nan 0.000 0.444 103 I N -1.934 118.442 120.570 -0.324 0.000 2.315 103 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 103 I C 2.286 178.290 176.117 -0.188 0.000 1.117 103 I CA 1.148 62.282 61.300 -0.275 0.000 1.404 103 I CB -0.391 37.403 38.000 -0.343 0.000 1.071 103 I HN 0.345 nan 8.210 nan 0.000 0.419 104 F N 0.844 120.741 119.950 -0.089 0.000 2.161 104 F HA -0.253 4.274 4.527 -0.001 0.000 0.300 104 F C 2.731 178.486 175.800 -0.075 0.000 1.089 104 F CA 1.383 59.356 58.000 -0.045 0.000 1.282 104 F CB -0.540 38.424 39.000 -0.059 0.000 1.010 104 F HN 0.009 nan 8.300 nan 0.000 0.485 105 T N -0.166 114.422 114.554 0.058 0.000 2.652 105 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 105 T C 2.093 176.784 174.700 -0.015 0.000 1.039 105 T CA 1.522 63.627 62.100 0.009 0.000 1.153 105 T CB -0.551 68.279 68.868 -0.062 0.000 0.863 105 T HN 0.004 nan 8.240 nan 0.000 0.428 106 V N 1.433 121.321 119.914 -0.042 0.000 2.407 106 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 106 V C 2.534 178.642 176.094 0.023 0.000 1.055 106 V CA 1.695 63.984 62.300 -0.019 0.000 1.049 106 V CB -0.653 31.147 31.823 -0.038 0.000 0.662 106 V HN 0.539 nan 8.190 nan 0.000 0.455 107 Q N -1.041 118.807 119.800 0.079 0.000 2.123 107 Q HA -0.126 4.213 4.340 -0.001 0.000 0.199 107 Q C 2.235 178.299 176.000 0.107 0.000 0.966 107 Q CA 1.086 57.006 55.803 0.195 0.000 0.845 107 Q CB -0.225 28.736 28.738 0.372 0.000 0.907 107 Q HN 0.447 nan 8.270 nan 0.000 0.439 108 L N 1.444 122.559 121.223 -0.181 0.000 2.056 108 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 108 L C 1.759 178.487 176.870 -0.236 0.000 1.078 108 L CA 2.004 56.480 54.840 -0.607 0.000 0.749 108 L CB -0.670 41.033 42.059 -0.594 0.000 0.901 108 L HN 0.164 nan 8.230 nan 0.000 0.433 109 D N -0.884 119.452 120.400 -0.108 0.000 2.097 109 D HA -0.196 4.443 4.640 -0.001 0.000 0.197 109 D C 1.702 177.989 176.300 -0.023 0.000 0.984 109 D CA 1.252 55.218 54.000 -0.056 0.000 0.826 109 D CB 0.019 40.809 40.800 -0.017 0.000 0.973 109 D HN 0.320 nan 8.370 nan 0.000 0.460 110 D N -0.813 119.595 120.400 0.014 0.000 2.123 110 D HA -0.210 4.430 4.640 -0.001 0.000 0.196 110 D C 1.820 178.140 176.300 0.034 0.000 0.992 110 D CA 0.825 54.846 54.000 0.036 0.000 0.833 110 D CB -0.589 40.255 40.800 0.074 0.000 0.954 110 D HN 0.341 nan 8.370 nan 0.000 0.455 111 Y N 1.220 121.497 120.300 -0.039 0.000 2.128 111 Y HA -0.114 4.435 4.550 -0.001 0.000 0.284 111 Y C 1.763 177.626 175.900 -0.063 0.000 1.154 111 Y CA 1.242 59.326 58.100 -0.027 0.000 1.149 111 Y CB -0.299 38.101 38.460 -0.099 0.000 0.976 111 Y HN -0.082 nan 8.280 nan 0.000 0.505 112 L N 1.375 122.539 121.223 -0.098 0.000 2.801 112 L HA -0.004 4.335 4.340 -0.001 0.000 0.250 112 L C 0.223 177.050 176.870 -0.073 0.000 1.222 112 L CA 0.726 55.479 54.840 -0.146 0.000 1.054 112 L CB -1.373 40.527 42.059 -0.264 0.000 1.330 112 L HN 0.433 nan 8.230 nan 0.000 0.426 113 N N -0.125 118.517 118.700 -0.096 0.000 2.713 113 N HA -0.258 4.482 4.740 -0.001 0.000 0.251 113 N C 1.118 176.626 175.510 -0.003 0.000 1.117 113 N CA 0.374 53.397 53.050 -0.045 0.000 0.770 113 N CB -0.788 37.683 38.487 -0.026 0.000 1.137 113 N HN 0.667 nan 8.380 nan 0.000 0.566 114 G N 0.156 108.957 108.800 0.001 0.000 2.184 114 G HA2 -0.426 3.534 3.960 -0.001 0.000 0.264 114 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.264 114 G C 0.677 175.607 174.900 0.050 0.000 0.975 114 G CA 0.972 46.083 45.100 0.018 0.000 0.642 114 G HN 0.640 nan 8.290 nan 0.000 0.536 115 R N 0.818 121.371 120.500 0.089 0.000 2.285 115 R HA 0.485 4.824 4.340 -0.001 0.000 0.213 115 R C 1.508 177.924 176.300 0.192 0.000 1.068 115 R CA 1.483 57.672 56.100 0.149 0.000 1.004 115 R CB -0.212 30.215 30.300 0.212 0.000 0.873 115 R HN 0.944 nan 8.270 nan 0.000 0.467 116 A N 0.552 123.474 122.820 0.169 0.000 2.340 116 A HA 0.436 4.755 4.320 -0.001 0.000 0.268 116 A C -0.544 177.091 177.584 0.086 0.000 1.100 116 A CA -0.597 51.547 52.037 0.178 0.000 0.803 116 A CB 1.136 20.213 19.000 0.130 0.000 1.043 116 A HN 0.104 nan 8.150 nan 0.000 0.488 117 V N 3.363 123.326 119.914 0.081 0.000 2.432 117 V HA 0.171 4.290 4.120 -0.001 0.000 0.275 117 V C 0.306 176.252 176.094 -0.247 0.000 1.043 117 V CA -0.173 62.092 62.300 -0.058 0.000 0.925 117 V CB 0.995 32.820 31.823 0.004 0.000 0.985 117 V HN 1.005 nan 8.190 nan 0.000 0.466 118 Q N 4.325 123.949 119.800 -0.293 0.000 2.259 118 Q HA 0.468 4.807 4.340 -0.001 0.000 0.246 118 Q C -0.937 174.686 176.000 -0.629 0.000 0.920 118 Q CA -0.359 55.284 55.803 -0.266 0.000 0.895 118 Q CB 1.104 29.829 28.738 -0.022 0.000 1.220 118 Q HN 0.689 nan 8.270 nan 0.000 0.439 119 H N 1.350 120.357 119.070 -0.105 0.000 2.877 119 H HA 0.266 4.822 4.556 -0.001 0.000 0.347 119 H C -1.087 173.961 175.328 -0.467 0.000 1.042 119 H CA -0.616 55.278 56.048 -0.256 0.000 1.276 119 H CB 1.508 31.001 29.762 -0.447 0.000 1.681 119 H HN 0.487 nan 8.280 nan 0.000 0.521 120 R N 2.542 122.761 120.500 -0.468 0.000 2.202 120 R HA 0.151 4.490 4.340 -0.001 0.000 0.334 120 R C -0.716 175.312 176.300 -0.453 0.000 1.036 120 R CA -0.401 55.158 56.100 -0.903 0.000 0.878 120 R CB 0.576 30.524 30.300 -0.588 0.000 1.067 120 R HN 0.521 nan 8.270 nan 0.000 0.457 121 E N 4.252 124.170 120.200 -0.470 0.000 2.145 121 E HA 0.217 4.567 4.350 -0.001 0.000 0.270 121 E C -0.878 175.463 176.600 -0.432 0.000 0.906 121 E CA -0.697 55.488 56.400 -0.357 0.000 0.761 121 E CB 2.239 31.646 29.700 -0.487 0.000 1.116 121 E HN 0.281 nan 8.360 nan 0.000 0.408 122 V N 2.855 122.579 119.914 -0.317 0.000 2.483 122 V HA 0.133 4.253 4.120 -0.001 0.000 0.295 122 V C 0.536 176.420 176.094 -0.351 0.000 1.035 122 V CA -0.823 61.255 62.300 -0.370 0.000 0.896 122 V CB 1.703 33.416 31.823 -0.182 0.000 0.986 122 V HN 0.636 nan 8.190 nan 0.000 0.447 123 Q N 2.501 121.901 119.800 -0.665 0.000 2.398 123 Q HA 0.155 4.494 4.340 -0.001 0.000 0.329 123 Q C 1.284 177.176 176.000 -0.180 0.000 1.079 123 Q CA 1.467 56.969 55.803 -0.502 0.000 1.041 123 Q CB 0.092 28.429 28.738 -0.668 0.000 1.084 123 Q HN 1.221 nan 8.270 nan 0.000 0.386 124 G N 3.512 112.255 108.800 -0.096 0.000 2.268 124 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.240 124 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.240 124 G C 0.103 174.622 174.900 -0.634 0.000 1.010 124 G CA 0.217 45.149 45.100 -0.280 0.000 0.618 124 G HN 0.640 nan 8.290 nan 0.000 0.516 125 F N 2.040 121.997 119.950 0.011 0.000 2.835 125 F HA 0.492 5.018 4.527 -0.001 0.000 0.342 125 F C 0.546 176.353 175.800 0.012 0.000 1.202 125 F CA -0.781 57.222 58.000 0.005 0.000 1.240 125 F CB 0.666 39.643 39.000 -0.039 0.000 1.005 125 F HN 0.010 nan 8.300 nan 0.000 0.507 126 E N 0.833 121.128 120.200 0.159 0.000 2.415 126 E HA 0.151 4.501 4.350 -0.001 0.000 0.262 126 E C 0.600 177.299 176.600 0.166 0.000 1.038 126 E CA -0.086 56.418 56.400 0.173 0.000 0.921 126 E CB 0.433 30.350 29.700 0.361 0.000 0.950 126 E HN 0.269 nan 8.360 nan 0.000 0.438 127 S N 1.505 117.293 115.700 0.147 0.000 2.579 127 S HA 0.217 4.686 4.470 -0.001 0.000 0.275 127 S C 1.198 175.852 174.600 0.091 0.000 1.345 127 S CA -0.265 57.996 58.200 0.103 0.000 1.031 127 S CB 1.368 64.605 63.200 0.063 0.000 0.892 127 S HN 0.604 nan 8.310 nan 0.000 0.529 128 A N 2.679 125.522 122.820 0.037 0.000 1.978 128 A HA -0.047 4.272 4.320 -0.001 0.000 0.220 128 A C 2.243 179.786 177.584 -0.068 0.000 1.170 128 A CA 2.134 54.171 52.037 0.000 0.000 0.636 128 A CB -1.829 17.168 19.000 -0.006 0.000 0.810 128 A HN 0.925 nan 8.150 nan 0.000 0.448 129 T N -0.878 113.618 114.554 -0.097 0.000 2.674 129 T HA -0.134 4.216 4.350 -0.001 0.000 0.265 129 T C 1.626 175.986 174.700 -0.566 0.000 1.039 129 T CA 1.526 63.471 62.100 -0.258 0.000 1.150 129 T CB -0.436 68.331 68.868 -0.169 0.000 0.864 129 T HN 0.459 nan 8.240 nan 0.000 0.427 130 F N 1.889 121.565 119.950 -0.456 0.000 2.069 130 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 130 F C 2.000 177.698 175.800 -0.171 0.000 1.113 130 F CA 1.176 58.911 58.000 -0.442 0.000 1.214 130 F CB -0.601 38.399 39.000 -0.001 0.000 0.978 130 F HN 0.043 nan 8.300 nan 0.000 0.474 131 L N -0.344 120.882 121.223 0.006 0.000 2.127 131 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 131 L C 2.722 179.569 176.870 -0.039 0.000 1.089 131 L CA 1.241 56.108 54.840 0.045 0.000 0.757 131 L CB -1.577 40.526 42.059 0.074 0.000 0.899 131 L HN 0.346 nan 8.230 nan 0.000 0.434 132 G N -1.090 107.594 108.800 -0.193 0.000 2.470 132 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.220 132 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.220 132 G C 1.165 175.943 174.900 -0.204 0.000 1.121 132 G CA 0.236 45.226 45.100 -0.184 0.000 0.766 132 G HN 0.291 nan 8.290 nan 0.000 0.553 133 Y N -0.195 119.873 120.300 -0.387 0.000 2.574 133 Y HA 0.167 4.716 4.550 -0.001 0.000 0.294 133 Y C 0.341 175.648 175.900 -0.987 0.000 1.142 133 Y CA -0.720 56.933 58.100 -0.745 0.000 1.314 133 Y CB -0.456 37.324 38.460 -1.133 0.000 0.991 133 Y HN 0.134 nan 8.280 nan 0.000 0.555 134 F N 0.119 120.010 119.950 -0.097 0.000 2.359 134 F HA 0.359 4.885 4.527 -0.001 0.000 0.370 134 F C 1.058 176.809 175.800 -0.082 0.000 1.077 134 F CA -1.490 56.451 58.000 -0.098 0.000 1.136 134 F CB 0.847 39.762 39.000 -0.141 0.000 1.387 134 F HN -0.306 nan 8.300 nan 0.000 0.468 135 K N 0.431 120.836 120.400 0.008 0.000 2.052 135 K HA -0.201 4.118 4.320 -0.001 0.000 0.215 135 K C 1.428 178.031 176.600 0.006 0.000 1.053 135 K CA 1.860 58.144 56.287 -0.005 0.000 0.934 135 K CB -0.692 31.795 32.500 -0.022 0.000 0.717 135 K HN 0.543 nan 8.250 nan 0.000 0.450 136 S N 0.291 116.000 115.700 0.014 0.000 2.667 136 S HA 0.379 4.848 4.470 -0.001 0.000 0.251 136 S C 0.670 175.259 174.600 -0.018 0.000 1.075 136 S CA -0.035 58.160 58.200 -0.008 0.000 1.130 136 S CB -0.382 62.806 63.200 -0.020 0.000 0.795 136 S HN 0.565 nan 8.310 nan 0.000 0.462 137 G N 0.674 109.474 108.800 -0.001 0.000 2.846 137 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.660 137 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.660 137 G C -0.884 173.962 174.900 -0.090 0.000 1.464 137 G CA -0.559 44.517 45.100 -0.040 0.000 0.891 137 G HN 0.652 nan 8.290 nan 0.000 0.552 138 L N 0.277 121.389 121.223 -0.186 0.000 2.317 138 L HA 0.796 5.135 4.340 -0.001 0.000 0.281 138 L C 0.149 176.757 176.870 -0.436 0.000 1.024 138 L CA -0.742 53.897 54.840 -0.335 0.000 0.810 138 L CB 1.696 43.568 42.059 -0.311 0.000 1.240 138 L HN 0.932 nan 8.230 nan 0.000 0.427 139 K N 3.596 123.745 120.400 -0.418 0.000 2.463 139 K HA 0.445 4.764 4.320 -0.001 0.000 0.255 139 K C -1.728 174.716 176.600 -0.259 0.000 0.942 139 K CA -0.340 55.708 56.287 -0.399 0.000 0.814 139 K CB 0.849 33.194 32.500 -0.258 0.000 1.122 139 K HN 0.384 nan 8.250 nan 0.000 0.425 140 Y N 2.378 122.650 120.300 -0.047 0.000 2.392 140 Y HA 0.491 5.040 4.550 -0.001 0.000 0.323 140 Y C -0.030 175.842 175.900 -0.046 0.000 1.291 140 Y CA -0.941 57.162 58.100 0.005 0.000 1.345 140 Y CB 1.615 40.144 38.460 0.114 0.000 1.320 140 Y HN 0.586 nan 8.280 nan 0.000 0.518 141 K N -0.016 120.478 120.400 0.157 0.000 2.580 141 K HA 0.281 4.600 4.320 -0.001 0.000 0.258 141 K C -1.856 174.827 176.600 0.138 0.000 0.936 141 K CA -1.244 55.067 56.287 0.040 0.000 0.852 141 K CB 1.538 33.932 32.500 -0.177 0.000 1.329 141 K HN 0.606 nan 8.250 nan 0.000 0.430 142 K N 1.406 121.905 120.400 0.166 0.000 2.336 142 K HA 0.498 4.817 4.320 -0.001 0.000 0.262 142 K C 0.407 177.212 176.600 0.343 0.000 0.992 142 K CA 0.745 57.163 56.287 0.218 0.000 0.927 142 K CB 0.387 32.977 32.500 0.151 0.000 0.956 142 K HN 0.997 nan 8.250 nan 0.000 0.495 143 G N -0.265 108.724 108.800 0.316 0.000 2.526 143 G HA2 0.322 4.281 3.960 -0.001 0.000 0.250 143 G HA3 0.322 4.281 3.960 -0.001 0.000 0.250 143 G C -0.066 174.976 174.900 0.238 0.000 1.289 143 G CA -0.366 44.905 45.100 0.284 0.000 0.947 143 G HN 1.644 nan 8.290 nan 0.000 0.517 144 G N -2.671 106.035 108.800 -0.156 0.000 2.352 144 G HA2 0.587 4.547 3.960 -0.001 0.000 0.302 144 G HA3 0.587 4.547 3.960 -0.001 0.000 0.302 144 G C -0.224 174.489 174.900 -0.312 0.000 1.370 144 G CA 0.609 45.490 45.100 -0.364 0.000 0.918 144 G HN 2.147 nan 8.290 nan 0.000 0.610 145 V N 0.077 119.822 119.914 -0.282 0.000 3.441 145 V HA 0.686 4.806 4.120 -0.001 0.000 0.300 145 V C 1.140 177.158 176.094 -0.127 0.000 1.091 145 V CA 0.744 62.928 62.300 -0.193 0.000 1.099 145 V CB 1.196 32.917 31.823 -0.170 0.000 1.138 145 V HN 2.279 nan 8.190 nan 0.000 0.471 146 A N 2.829 125.587 122.820 -0.103 0.000 2.282 146 A HA 0.643 4.962 4.320 -0.001 0.000 0.319 146 A C 0.253 177.775 177.584 -0.104 0.000 1.121 146 A CA 0.128 52.119 52.037 -0.077 0.000 0.836 146 A CB 0.979 19.951 19.000 -0.047 0.000 1.146 146 A HN 1.312 nan 8.150 nan 0.000 0.494 147 S N 0.009 115.661 115.700 -0.078 0.000 2.558 147 S HA 0.271 4.740 4.470 -0.001 0.000 0.288 147 S C 1.253 175.773 174.600 -0.133 0.000 1.318 147 S CA 0.285 58.416 58.200 -0.114 0.000 1.056 147 S CB 0.384 63.588 63.200 0.006 0.000 0.853 147 S HN 1.313 nan 8.310 nan 0.000 0.505 148 G N 3.911 112.494 108.800 -0.361 0.000 3.141 148 G HA2 0.177 4.136 3.960 -0.001 0.000 0.218 148 G HA3 0.177 4.136 3.960 -0.001 0.000 0.218 148 G C 0.142 175.166 174.900 0.206 0.000 1.170 148 G CA -0.475 44.457 45.100 -0.279 0.000 0.769 148 G HN 0.698 nan 8.290 nan 0.000 0.546 149 F N 1.309 121.299 119.950 0.067 0.000 2.445 149 F HA 0.272 4.798 4.527 -0.001 0.000 0.359 149 F C 0.860 176.742 175.800 0.137 0.000 1.101 149 F CA -0.901 57.212 58.000 0.187 0.000 1.177 149 F CB 1.065 40.149 39.000 0.139 0.000 1.110 149 F HN -0.128 nan 8.300 nan 0.000 0.522 150 K N 4.672 125.264 120.400 0.321 0.000 2.276 150 K HA 0.116 4.435 4.320 -0.001 0.000 0.285 150 K C -0.631 176.015 176.600 0.076 0.000 1.062 150 K CA -0.593 55.791 56.287 0.163 0.000 0.918 150 K CB 0.562 33.133 32.500 0.119 0.000 1.055 150 K HN 0.577 nan 8.250 nan 0.000 0.477 151 H N 2.786 121.854 119.070 -0.004 0.000 2.652 151 H HA 0.328 4.883 4.556 -0.001 0.000 0.349 151 H C -0.506 174.788 175.328 -0.056 0.000 1.099 151 H CA 0.116 56.132 56.048 -0.052 0.000 1.417 151 H CB 0.732 30.480 29.762 -0.024 0.000 1.457 151 H HN 0.396 nan 8.280 nan 0.000 0.568 152 V N 2.286 121.741 119.914 -0.766 0.000 3.202 152 V HA 0.686 4.805 4.120 -0.001 0.000 0.306 152 V C -1.101 174.637 176.094 -0.592 0.000 1.283 152 V CA -0.514 61.479 62.300 -0.511 0.000 1.065 152 V CB 1.727 33.387 31.823 -0.270 0.000 1.079 152 V HN 0.779 nan 8.190 nan 0.000 0.448 153 V N -2.200 117.531 119.914 -0.305 0.000 2.524 153 V HA 0.719 4.838 4.120 -0.001 0.000 0.297 153 V C -2.700 173.319 176.094 -0.124 0.000 1.035 153 V CA -2.086 60.099 62.300 -0.191 0.000 0.867 153 V CB 0.753 32.512 31.823 -0.107 0.000 1.004 153 V HN 0.893 nan 8.190 nan 0.000 0.426 154 P HA 0.078 nan 4.420 nan 0.000 0.263 154 P C 0.173 177.438 177.300 -0.058 0.000 1.168 154 P CA 0.712 63.766 63.100 -0.076 0.000 0.759 154 P CB 0.064 31.727 31.700 -0.062 0.000 0.782 155 N N 0.584 119.253 118.700 -0.052 0.000 2.714 155 N HA -0.195 4.544 4.740 -0.001 0.000 0.253 155 N C -0.191 175.297 175.510 -0.038 0.000 1.024 155 N CA 1.289 54.315 53.050 -0.040 0.000 0.726 155 N CB -0.918 37.550 38.487 -0.032 0.000 0.908 155 N HN 0.578 nan 8.380 nan 0.000 0.542 156 E N 0.000 120.173 120.200 -0.045 0.000 2.725 156 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 156 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 156 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440