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 2x7n_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQGTKFRISL GLPVGAIMNC ADNSGARNLY IIAVKGSGSR LNRLPAASLG DATA SEQUENCE DMVMATVKKG KPELRKKVMP AIVVRQAKSW RRRDGVFLYF EDNAGVIANP DATA SEQUENCE KGEMKGSAIT GPVGKECADL WPRVASNSGV VV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.088 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 1 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 2 Q N 0.302 120.028 119.800 -0.123 0.000 2.373 2 Q HA 0.444 4.783 4.340 -0.001 0.000 0.255 2 Q C 0.631 176.587 176.000 -0.073 0.000 0.980 2 Q CA 0.267 56.011 55.803 -0.099 0.000 0.882 2 Q CB 0.775 29.443 28.738 -0.117 0.000 1.249 2 Q HN 1.322 nan 8.270 nan 0.000 0.438 3 G N 1.960 110.725 108.800 -0.058 0.000 2.380 3 G HA2 0.009 3.968 3.960 -0.001 0.000 0.242 3 G HA3 0.009 3.968 3.960 -0.001 0.000 0.242 3 G C 0.508 175.392 174.900 -0.028 0.000 1.298 3 G CA -0.142 44.930 45.100 -0.047 0.000 0.878 3 G HN 0.809 nan 8.290 nan 0.000 0.542 4 T N 1.087 115.647 114.554 0.011 0.000 2.821 4 T HA -0.045 4.304 4.350 -0.001 0.000 0.267 4 T C 1.529 176.286 174.700 0.095 0.000 1.046 4 T CA 1.362 63.525 62.100 0.104 0.000 1.139 4 T CB -0.181 68.795 68.868 0.180 0.000 0.871 4 T HN 0.658 nan 8.240 nan 0.000 0.454 5 K N -1.210 119.135 120.400 -0.091 0.000 3.509 5 K HA -0.083 4.237 4.320 -0.001 0.000 0.302 5 K C -0.762 175.199 176.600 -1.065 0.000 1.355 5 K CA 0.620 56.634 56.287 -0.454 0.000 0.953 5 K CB -1.861 30.372 32.500 -0.446 0.000 1.321 5 K HN 0.395 nan 8.250 nan 0.000 0.461 6 F N -0.459 119.590 119.950 0.164 0.000 2.662 6 F HA 0.515 5.041 4.527 -0.001 0.000 0.312 6 F C 0.200 176.125 175.800 0.209 0.000 1.113 6 F CA -1.063 57.066 58.000 0.214 0.000 0.951 6 F CB 1.330 40.537 39.000 0.345 0.000 1.344 6 F HN -0.368 nan 8.300 nan 0.000 0.462 7 R N 1.748 122.465 120.500 0.363 0.000 2.349 7 R HA 0.629 4.968 4.340 -0.001 0.000 0.299 7 R C -1.112 175.302 176.300 0.190 0.000 1.027 7 R CA -0.552 55.668 56.100 0.200 0.000 0.958 7 R CB 1.856 32.242 30.300 0.144 0.000 1.047 7 R HN 0.727 nan 8.270 nan 0.000 0.468 8 I N 1.009 121.598 120.570 0.031 0.000 2.582 8 I HA 0.198 4.367 4.170 -0.001 0.000 0.292 8 I C -0.456 175.618 176.117 -0.071 0.000 1.066 8 I CA -0.429 60.800 61.300 -0.119 0.000 1.053 8 I CB 2.079 39.828 38.000 -0.419 0.000 1.241 8 I HN 0.634 nan 8.210 nan 0.000 0.421 9 S N 7.227 122.895 115.700 -0.053 0.000 2.429 9 S HA 0.544 5.013 4.470 -0.001 0.000 0.302 9 S C -0.650 173.911 174.600 -0.065 0.000 1.115 9 S CA -0.847 57.339 58.200 -0.024 0.000 1.095 9 S CB 1.065 64.280 63.200 0.025 0.000 0.987 9 S HN 0.414 nan 8.310 nan 0.000 0.474 10 L N 4.091 125.277 121.223 -0.063 0.000 2.562 10 L HA 0.303 4.642 4.340 -0.001 0.000 0.271 10 L C 1.604 178.445 176.870 -0.049 0.000 1.167 10 L CA 0.567 55.365 54.840 -0.071 0.000 0.917 10 L CB -0.402 41.624 42.059 -0.055 0.000 1.187 10 L HN 1.015 nan 8.230 nan 0.000 0.482 11 G N 4.674 113.443 108.800 -0.051 0.000 2.494 11 G HA2 0.131 4.090 3.960 -0.001 0.000 0.216 11 G HA3 0.131 4.090 3.960 -0.001 0.000 0.216 11 G C 0.526 175.407 174.900 -0.031 0.000 1.140 11 G CA 0.015 45.100 45.100 -0.025 0.000 0.801 11 G HN 0.387 nan 8.290 nan 0.000 0.536 12 L N 0.888 122.083 121.223 -0.047 0.000 2.354 12 L HA 0.489 4.828 4.340 -0.001 0.000 0.269 12 L C -2.494 174.338 176.870 -0.063 0.000 1.005 12 L CA -2.163 52.643 54.840 -0.057 0.000 0.819 12 L CB 2.981 44.999 42.059 -0.067 0.000 1.311 12 L HN -0.102 nan 8.230 nan 0.000 0.423 13 P HA 0.330 nan 4.420 nan 0.000 0.290 13 P C -0.924 176.308 177.300 -0.114 0.000 1.302 13 P CA -0.677 62.378 63.100 -0.075 0.000 0.893 13 P CB 1.827 33.491 31.700 -0.060 0.000 1.272 14 V N 0.173 120.030 119.914 -0.095 0.000 2.655 14 V HA 0.359 4.478 4.120 -0.001 0.000 0.300 14 V C 1.714 177.686 176.094 -0.202 0.000 1.044 14 V CA 1.908 64.133 62.300 -0.125 0.000 1.095 14 V CB -0.453 31.341 31.823 -0.050 0.000 0.952 14 V HN 1.093 nan 8.190 nan 0.000 0.485 15 G N 3.271 111.777 108.800 -0.490 0.000 2.194 15 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.236 15 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.236 15 G C 0.429 174.772 174.900 -0.929 0.000 0.987 15 G CA 0.146 44.722 45.100 -0.874 0.000 0.635 15 G HN 1.465 nan 8.290 nan 0.000 0.520 16 A N -0.099 122.400 122.820 -0.534 0.000 2.425 16 A HA 0.661 4.980 4.320 -0.001 0.000 0.242 16 A C 0.090 177.475 177.584 -0.333 0.000 1.077 16 A CA 0.422 52.271 52.037 -0.312 0.000 0.781 16 A CB 0.267 19.162 19.000 -0.176 0.000 1.020 16 A HN 0.823 nan 8.150 nan 0.000 0.494 17 I N 1.960 122.454 120.570 -0.128 0.000 2.354 17 I HA 0.515 4.684 4.170 -0.001 0.000 0.292 17 I C 0.346 176.452 176.117 -0.018 0.000 0.989 17 I CA 0.184 61.472 61.300 -0.021 0.000 1.188 17 I CB 1.442 39.481 38.000 0.065 0.000 1.342 17 I HN 0.810 nan 8.210 nan 0.000 0.457 18 M N 3.239 122.834 119.600 -0.008 0.000 2.667 18 M HA 0.647 5.126 4.480 -0.001 0.000 0.286 18 M C -0.950 175.352 176.300 0.003 0.000 1.270 18 M CA -0.889 54.406 55.300 -0.009 0.000 0.826 18 M CB 1.872 34.456 32.600 -0.026 0.000 1.743 18 M HN 0.355 nan 8.290 nan 0.000 0.460 19 N N 0.355 119.056 118.700 0.002 0.000 2.525 19 N HA 0.322 5.061 4.740 -0.001 0.000 0.271 19 N C -1.618 173.889 175.510 -0.006 0.000 1.194 19 N CA -0.296 52.756 53.050 0.004 0.000 0.964 19 N CB 1.372 39.863 38.487 0.007 0.000 1.126 19 N HN 0.784 nan 8.380 nan 0.000 0.452 20 C N 3.917 123.214 119.300 -0.004 0.000 2.239 20 C HA 0.652 5.112 4.460 -0.001 0.000 0.325 20 C C 1.508 176.491 174.990 -0.012 0.000 1.231 20 C CA -0.593 58.418 59.018 -0.011 0.000 1.652 20 C CB -1.305 26.430 27.740 -0.008 0.000 2.284 20 C HN 0.808 nan 8.230 nan 0.000 0.499 21 A N 3.998 126.807 122.820 -0.018 0.000 2.248 21 A HA 0.082 4.401 4.320 -0.001 0.000 0.210 21 A C 0.719 178.294 177.584 -0.015 0.000 1.174 21 A CA 1.341 53.368 52.037 -0.018 0.000 0.750 21 A CB -0.451 18.533 19.000 -0.028 0.000 0.780 21 A HN 0.981 nan 8.150 nan 0.000 0.478 22 D N -2.519 117.872 120.400 -0.016 0.000 2.712 22 D HA 0.246 4.885 4.640 -0.001 0.000 0.252 22 D C -0.328 175.966 176.300 -0.010 0.000 1.123 22 D CA -0.864 53.127 54.000 -0.014 0.000 1.109 22 D CB 0.127 40.914 40.800 -0.021 0.000 1.313 22 D HN -0.117 nan 8.370 nan 0.000 0.629 23 N N -0.745 117.950 118.700 -0.010 0.000 2.458 23 N HA 0.102 4.841 4.740 -0.001 0.000 0.274 23 N C 0.476 175.981 175.510 -0.009 0.000 1.242 23 N CA 0.018 53.064 53.050 -0.007 0.000 0.904 23 N CB 0.599 39.083 38.487 -0.005 0.000 1.206 23 N HN 0.449 nan 8.380 nan 0.000 0.510 24 S N -1.026 114.667 115.700 -0.012 0.000 2.461 24 S HA 0.108 4.577 4.470 -0.001 0.000 0.228 24 S C 1.538 176.132 174.600 -0.010 0.000 1.005 24 S CA 0.910 59.102 58.200 -0.013 0.000 0.942 24 S CB 0.169 63.358 63.200 -0.018 0.000 0.776 24 S HN 0.395 nan 8.310 nan 0.000 0.514 25 G N 0.381 109.177 108.800 -0.007 0.000 2.192 25 G HA2 0.047 4.006 3.960 -0.001 0.000 0.193 25 G HA3 0.047 4.006 3.960 -0.001 0.000 0.193 25 G C 0.069 174.966 174.900 -0.004 0.000 0.999 25 G CA -0.240 44.856 45.100 -0.005 0.000 0.659 25 G HN 1.236 nan 8.290 nan 0.000 0.503 26 A N 0.393 123.210 122.820 -0.005 0.000 2.260 26 A HA 0.807 5.126 4.320 -0.001 0.000 0.308 26 A C 1.126 178.710 177.584 0.000 0.000 1.254 26 A CA 0.163 52.199 52.037 -0.002 0.000 0.874 26 A CB 0.557 19.555 19.000 -0.003 0.000 1.153 26 A HN 0.314 nan 8.150 nan 0.000 0.527 27 R N 1.173 121.676 120.500 0.004 0.000 2.055 27 R HA -0.043 4.296 4.340 -0.001 0.000 0.226 27 R C -0.106 176.201 176.300 0.011 0.000 1.135 27 R CA 1.590 57.694 56.100 0.007 0.000 0.959 27 R CB -0.072 30.234 30.300 0.009 0.000 0.854 27 R HN 0.949 nan 8.270 nan 0.000 0.431 28 N N -0.374 118.337 118.700 0.018 0.000 2.229 28 N HA 0.351 5.091 4.740 -0.001 0.000 0.298 28 N C -1.248 174.287 175.510 0.040 0.000 1.114 28 N CA -0.648 52.418 53.050 0.028 0.000 0.776 28 N CB 1.486 39.994 38.487 0.036 0.000 1.501 28 N HN -0.098 nan 8.380 nan 0.000 0.474 29 L N 0.370 121.620 121.223 0.045 0.000 2.341 29 L HA 0.542 4.882 4.340 -0.001 0.000 0.267 29 L C -1.294 175.638 176.870 0.105 0.000 1.009 29 L CA -1.172 53.706 54.840 0.063 0.000 0.819 29 L CB 1.735 43.809 42.059 0.025 0.000 1.323 29 L HN 0.623 nan 8.230 nan 0.000 0.425 30 Y N 2.651 122.944 120.300 -0.012 0.000 2.341 30 Y HA 0.538 5.087 4.550 -0.000 0.000 0.338 30 Y C -0.141 175.752 175.900 -0.011 0.000 0.965 30 Y CA -0.976 57.118 58.100 -0.010 0.000 1.108 30 Y CB 1.500 39.955 38.460 -0.008 0.000 1.180 30 Y HN 0.403 nan 8.280 nan 0.000 0.458 31 I N 5.769 126.155 120.570 -0.306 0.000 2.312 31 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 31 I C 0.373 176.431 176.117 -0.098 0.000 1.031 31 I CA -0.119 61.095 61.300 -0.144 0.000 1.293 31 I CB 1.292 39.211 38.000 -0.135 0.000 1.403 31 I HN 0.876 nan 8.210 nan 0.000 0.484 32 I N 5.392 125.987 120.570 0.040 0.000 2.339 32 I HA 0.250 4.420 4.170 -0.001 0.000 0.245 32 I C 1.036 177.170 176.117 0.028 0.000 1.096 32 I CA 0.939 62.287 61.300 0.079 0.000 1.408 32 I CB 0.343 38.399 38.000 0.093 0.000 1.092 32 I HN 0.904 nan 8.210 nan 0.000 0.423 33 A N -0.520 122.305 122.820 0.009 0.000 2.601 33 A HA 0.570 4.889 4.320 -0.001 0.000 0.291 33 A C -1.367 176.216 177.584 -0.002 0.000 1.075 33 A CA -0.319 51.721 52.037 0.004 0.000 0.671 33 A CB 1.215 20.223 19.000 0.013 0.000 1.277 33 A HN 0.055 nan 8.150 nan 0.000 0.417 34 V N -0.431 119.482 119.914 -0.000 0.000 2.378 34 V HA 0.653 4.773 4.120 -0.001 0.000 0.288 34 V C 0.172 176.277 176.094 0.017 0.000 1.016 34 V CA -0.602 61.701 62.300 0.005 0.000 0.840 34 V CB 1.031 32.853 31.823 -0.002 0.000 0.994 34 V HN 0.843 nan 8.190 nan 0.000 0.431 35 K N 3.984 124.401 120.400 0.029 0.000 2.273 35 K HA 0.286 4.605 4.320 -0.001 0.000 0.206 35 K C 1.318 177.954 176.600 0.061 0.000 1.072 35 K CA 1.098 57.408 56.287 0.039 0.000 0.953 35 K CB 0.444 32.966 32.500 0.037 0.000 1.043 35 K HN 0.838 nan 8.250 nan 0.000 0.477 36 G N 1.935 110.793 108.800 0.096 0.000 3.161 36 G HA2 0.284 4.244 3.960 -0.001 0.000 0.293 36 G HA3 0.284 4.244 3.960 -0.001 0.000 0.293 36 G C 0.404 175.365 174.900 0.102 0.000 0.893 36 G CA 0.391 45.573 45.100 0.137 0.000 1.756 36 G HN 0.283 nan 8.290 nan 0.000 0.549 37 S N -0.384 115.350 115.700 0.057 0.000 1.593 37 S HA 0.316 4.785 4.470 -0.001 0.000 0.118 37 S C 0.925 175.537 174.600 0.019 0.000 0.520 37 S CA 0.722 58.941 58.200 0.031 0.000 1.569 37 S CB -0.548 62.666 63.200 0.024 0.000 0.834 37 S HN 2.300 nan 8.310 nan 0.000 0.260 38 G N 1.348 110.162 108.800 0.022 0.000 2.663 38 G HA2 0.219 4.178 3.960 -0.001 0.000 0.686 38 G HA3 0.219 4.178 3.960 -0.001 0.000 0.686 38 G C -0.474 174.431 174.900 0.008 0.000 1.246 38 G CA -0.111 44.998 45.100 0.014 0.000 0.795 38 G HN 1.554 nan 8.290 nan 0.000 0.627 39 S N 0.163 115.866 115.700 0.005 0.000 2.443 39 S HA 0.333 4.803 4.470 -0.001 0.000 0.284 39 S C 1.757 176.355 174.600 -0.002 0.000 1.206 39 S CA 0.511 58.711 58.200 0.000 0.000 1.074 39 S CB 0.371 63.572 63.200 0.001 0.000 0.963 39 S HN 0.650 nan 8.310 nan 0.000 0.501 40 R N 3.130 123.626 120.500 -0.007 0.000 2.043 40 R HA 0.161 4.500 4.340 -0.001 0.000 0.221 40 R C 0.015 176.310 176.300 -0.008 0.000 1.196 40 R CA 0.534 56.629 56.100 -0.008 0.000 0.949 40 R CB -0.387 29.905 30.300 -0.014 0.000 0.838 40 R HN 0.443 nan 8.270 nan 0.000 0.446 41 L N 1.630 122.846 121.223 -0.011 0.000 2.367 41 L HA 0.045 4.384 4.340 -0.001 0.000 0.275 41 L C 0.950 177.816 176.870 -0.007 0.000 1.129 41 L CA 0.629 55.464 54.840 -0.009 0.000 0.839 41 L CB 0.860 42.912 42.059 -0.012 0.000 1.133 41 L HN 0.175 nan 8.230 nan 0.000 0.453 42 N N 0.648 119.346 118.700 -0.005 0.000 2.482 42 N HA 0.015 4.754 4.740 -0.001 0.000 0.179 42 N C 1.707 177.216 175.510 -0.002 0.000 1.039 42 N CA 0.158 53.206 53.050 -0.003 0.000 0.884 42 N CB 0.226 38.712 38.487 -0.001 0.000 1.113 42 N HN 0.595 nan 8.380 nan 0.000 0.440 43 R N -0.166 120.333 120.500 -0.002 0.000 2.092 43 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 43 R C -0.005 176.294 176.300 -0.001 0.000 1.119 43 R CA 0.765 56.865 56.100 -0.001 0.000 0.970 43 R CB -0.443 29.857 30.300 -0.000 0.000 0.864 43 R HN 0.133 nan 8.270 nan 0.000 0.440 44 L N 2.716 123.936 121.223 -0.005 0.000 2.318 44 L HA 0.502 4.841 4.340 -0.001 0.000 0.277 44 L C -2.778 174.084 176.870 -0.013 0.000 1.008 44 L CA -2.737 52.098 54.840 -0.008 0.000 0.846 44 L CB 1.989 44.041 42.059 -0.010 0.000 1.220 44 L HN -0.064 nan 8.230 nan 0.000 0.423 45 P HA 0.374 nan 4.420 nan 0.000 0.280 45 P C -1.277 176.007 177.300 -0.027 0.000 1.244 45 P CA -0.276 62.814 63.100 -0.017 0.000 0.784 45 P CB 1.472 33.165 31.700 -0.012 0.000 0.913 46 A N 2.396 125.201 122.820 -0.027 0.000 2.356 46 A HA 0.842 5.162 4.320 -0.001 0.000 0.323 46 A C -0.858 176.704 177.584 -0.037 0.000 1.119 46 A CA -0.633 51.383 52.037 -0.035 0.000 0.790 46 A CB 1.586 20.567 19.000 -0.032 0.000 1.273 46 A HN 0.568 nan 8.150 nan 0.000 0.452 47 A N 0.526 123.318 122.820 -0.048 0.000 2.498 47 A HA 0.926 5.246 4.320 -0.001 0.000 0.298 47 A C -0.090 177.453 177.584 -0.069 0.000 1.075 47 A CA 0.178 52.185 52.037 -0.050 0.000 0.714 47 A CB 1.353 20.326 19.000 -0.045 0.000 1.299 47 A HN 2.330 nan 8.150 nan 0.000 0.407 48 S N 0.156 115.804 115.700 -0.088 0.000 2.880 48 S HA 0.751 5.221 4.470 -0.001 0.000 0.308 48 S C -0.940 173.561 174.600 -0.165 0.000 1.195 48 S CA -0.744 57.370 58.200 -0.143 0.000 0.866 48 S CB -0.110 62.968 63.200 -0.204 0.000 1.254 48 S HN 0.776 nan 8.310 nan 0.000 0.571 49 L N 1.875 122.918 121.223 -0.299 0.000 2.490 49 L HA 0.495 4.834 4.340 -0.001 0.000 0.274 49 L C 1.722 178.505 176.870 -0.145 0.000 1.201 49 L CA 1.839 56.540 54.840 -0.232 0.000 0.869 49 L CB -0.291 41.597 42.059 -0.284 0.000 1.123 49 L HN 1.304 nan 8.230 nan 0.000 0.484 50 G N 0.656 109.489 108.800 0.055 0.000 2.241 50 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 50 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 50 G C 0.208 175.196 174.900 0.146 0.000 0.998 50 G CA -0.077 45.107 45.100 0.141 0.000 0.621 50 G HN 0.572 nan 8.290 nan 0.000 0.519 51 D N 0.489 120.933 120.400 0.073 0.000 2.339 51 D HA 0.486 5.125 4.640 -0.001 0.000 0.245 51 D C 0.628 177.005 176.300 0.129 0.000 1.115 51 D CA 0.008 54.061 54.000 0.088 0.000 0.917 51 D CB 1.052 41.866 40.800 0.023 0.000 1.192 51 D HN 0.354 nan 8.370 nan 0.000 0.428 52 M N 1.948 121.644 119.600 0.160 0.000 2.300 52 M HA 0.399 4.879 4.480 -0.001 0.000 0.348 52 M C -1.166 175.158 176.300 0.041 0.000 1.151 52 M CA -0.585 54.780 55.300 0.109 0.000 1.046 52 M CB 1.394 34.104 32.600 0.183 0.000 1.647 52 M HN 0.144 nan 8.290 nan 0.000 0.451 53 V N 6.167 126.076 119.914 -0.009 0.000 2.962 53 V HA 0.575 4.695 4.120 -0.001 0.000 0.313 53 V C -1.262 174.819 176.094 -0.022 0.000 1.099 53 V CA -0.940 61.352 62.300 -0.013 0.000 0.971 53 V CB 2.494 34.303 31.823 -0.024 0.000 1.028 53 V HN 1.040 nan 8.190 nan 0.000 0.430 54 M N 5.153 124.748 119.600 -0.009 0.000 2.264 54 M HA 0.813 5.292 4.480 -0.001 0.000 0.352 54 M C -0.441 175.862 176.300 0.006 0.000 1.173 54 M CA -0.069 55.228 55.300 -0.005 0.000 1.075 54 M CB 1.250 33.854 32.600 0.006 0.000 1.621 54 M HN 0.992 nan 8.290 nan 0.000 0.457 55 A N 2.830 125.656 122.820 0.010 0.000 2.566 55 A HA 0.783 5.103 4.320 -0.001 0.000 0.292 55 A C -1.029 176.583 177.584 0.047 0.000 1.112 55 A CA -0.646 51.412 52.037 0.035 0.000 0.707 55 A CB 2.081 21.091 19.000 0.017 0.000 1.302 55 A HN 0.709 nan 8.150 nan 0.000 0.409 56 T N -0.162 114.444 114.554 0.087 0.000 2.885 56 T HA 0.548 4.898 4.350 -0.001 0.000 0.285 56 T C -1.144 173.591 174.700 0.058 0.000 1.019 56 T CA -0.303 61.832 62.100 0.058 0.000 1.010 56 T CB 1.049 69.944 68.868 0.045 0.000 1.022 56 T HN 0.745 nan 8.240 nan 0.000 0.466 57 V N 6.868 126.796 119.914 0.024 0.000 2.353 57 V HA 0.301 4.420 4.120 -0.001 0.000 0.264 57 V C 1.526 177.627 176.094 0.011 0.000 1.049 57 V CA -0.453 61.859 62.300 0.020 0.000 0.896 57 V CB 0.966 32.793 31.823 0.006 0.000 1.025 57 V HN 0.820 nan 8.190 nan 0.000 0.475 58 K N 4.360 124.777 120.400 0.028 0.000 2.062 58 K HA 0.044 4.363 4.320 -0.001 0.000 0.205 58 K C 0.708 177.312 176.600 0.006 0.000 1.051 58 K CA 1.232 57.526 56.287 0.011 0.000 0.941 58 K CB 0.248 32.775 32.500 0.045 0.000 0.719 58 K HN 0.589 nan 8.250 nan 0.000 0.440 59 K N -1.238 119.170 120.400 0.014 0.000 2.464 59 K HA 0.458 4.777 4.320 -0.001 0.000 0.253 59 K C -0.795 175.809 176.600 0.006 0.000 0.933 59 K CA -0.192 56.100 56.287 0.009 0.000 0.801 59 K CB 1.842 34.350 32.500 0.013 0.000 1.271 59 K HN 0.234 nan 8.250 nan 0.000 0.430 60 G N 2.153 110.954 108.800 0.002 0.000 2.350 60 G HA2 0.012 3.971 3.960 -0.001 0.000 0.276 60 G HA3 0.012 3.971 3.960 -0.001 0.000 0.276 60 G C -1.709 173.190 174.900 -0.002 0.000 1.313 60 G CA -0.934 44.167 45.100 0.001 0.000 0.903 60 G HN 0.611 nan 8.290 nan 0.000 0.490 61 K N 0.516 120.914 120.400 -0.003 0.000 2.219 61 K HA 0.423 4.742 4.320 -0.001 0.000 0.258 61 K C -1.435 175.162 176.600 -0.005 0.000 1.008 61 K CA -0.909 55.376 56.287 -0.004 0.000 0.928 61 K CB 1.202 33.700 32.500 -0.004 0.000 0.983 61 K HN 0.042 nan 8.250 nan 0.000 0.484 62 P HA -0.145 nan 4.420 nan 0.000 0.218 62 P C 0.486 177.782 177.300 -0.007 0.000 1.149 62 P CA 1.078 64.174 63.100 -0.006 0.000 0.817 62 P CB 0.228 31.924 31.700 -0.006 0.000 0.785 63 E N -0.272 119.924 120.200 -0.006 0.000 2.051 63 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 63 E C 1.889 178.484 176.600 -0.008 0.000 0.991 63 E CA 1.175 57.570 56.400 -0.007 0.000 0.799 63 E CB -1.027 28.669 29.700 -0.006 0.000 0.748 63 E HN -0.009 nan 8.360 nan 0.000 0.449 64 L N 0.633 121.852 121.223 -0.007 0.000 2.056 64 L HA 0.002 4.341 4.340 -0.001 0.000 0.207 64 L C 1.483 178.349 176.870 -0.007 0.000 1.078 64 L CA 0.900 55.736 54.840 -0.008 0.000 0.749 64 L CB -1.152 40.903 42.059 -0.007 0.000 0.901 64 L HN 0.198 nan 8.230 nan 0.000 0.433 65 R N 1.334 121.829 120.500 -0.008 0.000 2.583 65 R HA -0.130 4.209 4.340 -0.001 0.000 0.274 65 R C 0.562 176.854 176.300 -0.012 0.000 0.998 65 R CA 0.479 56.573 56.100 -0.009 0.000 1.081 65 R CB 0.188 30.482 30.300 -0.011 0.000 0.940 65 R HN 0.162 nan 8.270 nan 0.000 0.413 66 K N 0.499 120.890 120.400 -0.015 0.000 3.349 66 K HA -0.193 4.126 4.320 -0.001 0.000 0.310 66 K C -0.508 176.084 176.600 -0.013 0.000 1.267 66 K CA 1.175 57.451 56.287 -0.019 0.000 0.920 66 K CB -0.506 31.980 32.500 -0.024 0.000 1.240 66 K HN 0.535 nan 8.250 nan 0.000 0.453 67 K N 1.132 121.527 120.400 -0.009 0.000 2.218 67 K HA 0.256 4.575 4.320 -0.001 0.000 0.276 67 K C 0.095 176.692 176.600 -0.004 0.000 1.022 67 K CA -0.227 56.055 56.287 -0.008 0.000 0.946 67 K CB 1.370 33.864 32.500 -0.009 0.000 1.000 67 K HN -0.095 nan 8.250 nan 0.000 0.468 68 V N 5.226 125.137 119.914 -0.004 0.000 2.350 68 V HA 0.356 4.475 4.120 -0.001 0.000 0.276 68 V C 0.133 176.223 176.094 -0.006 0.000 1.028 68 V CA -0.420 61.880 62.300 0.001 0.000 0.860 68 V CB 0.958 32.783 31.823 0.003 0.000 0.990 68 V HN 0.620 nan 8.190 nan 0.000 0.453 69 M N 5.962 125.556 119.600 -0.009 0.000 2.618 69 M HA 0.602 5.082 4.480 -0.001 0.000 0.281 69 M C -3.003 173.277 176.300 -0.033 0.000 1.267 69 M CA -2.223 53.062 55.300 -0.024 0.000 0.845 69 M CB 2.385 34.966 32.600 -0.030 0.000 1.732 69 M HN 0.204 nan 8.290 nan 0.000 0.461 70 P HA 0.662 nan 4.420 nan 0.000 0.279 70 P C -1.376 175.860 177.300 -0.107 0.000 1.252 70 P CA -0.250 62.803 63.100 -0.079 0.000 0.811 70 P CB 1.046 32.685 31.700 -0.101 0.000 1.035 71 A N 1.533 124.280 122.820 -0.123 0.000 2.581 71 A HA 0.782 5.102 4.320 -0.001 0.000 0.290 71 A C -1.629 175.861 177.584 -0.157 0.000 1.119 71 A CA -0.477 51.478 52.037 -0.137 0.000 0.670 71 A CB 0.829 19.779 19.000 -0.083 0.000 1.280 71 A HN 0.382 nan 8.150 nan 0.000 0.425 72 I N 0.483 120.963 120.570 -0.151 0.000 2.545 72 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 72 I C -0.734 175.359 176.117 -0.039 0.000 1.040 72 I CA -1.076 60.163 61.300 -0.102 0.000 1.068 72 I CB 2.190 40.093 38.000 -0.163 0.000 1.251 72 I HN 0.331 nan 8.210 nan 0.000 0.424 73 V N 6.922 126.834 119.914 -0.002 0.000 2.439 73 V HA 0.043 4.162 4.120 -0.001 0.000 0.271 73 V C 0.944 177.038 176.094 -0.001 0.000 1.040 73 V CA -0.027 62.262 62.300 -0.019 0.000 1.002 73 V CB 1.116 32.921 31.823 -0.031 0.000 1.000 73 V HN 0.634 nan 8.190 nan 0.000 0.477 74 V N 5.455 125.343 119.914 -0.043 0.000 2.599 74 V HA 0.113 4.232 4.120 -0.001 0.000 0.245 74 V C 0.877 176.833 176.094 -0.230 0.000 1.046 74 V CA 1.174 63.432 62.300 -0.071 0.000 1.065 74 V CB -0.437 31.338 31.823 -0.080 0.000 0.703 74 V HN 1.001 nan 8.190 nan 0.000 0.464 75 R N 0.143 120.464 120.500 -0.297 0.000 2.710 75 R HA 0.727 5.066 4.340 -0.001 0.000 0.270 75 R C -1.250 174.914 176.300 -0.226 0.000 1.021 75 R CA -0.728 54.989 56.100 -0.637 0.000 0.889 75 R CB 2.032 31.700 30.300 -1.054 0.000 1.243 75 R HN 0.140 nan 8.270 nan 0.000 0.464 76 Q N 0.361 120.158 119.800 -0.005 0.000 2.435 76 Q HA 0.480 4.819 4.340 -0.001 0.000 0.282 76 Q C -0.606 175.613 176.000 0.366 0.000 1.020 76 Q CA -0.123 55.773 55.803 0.156 0.000 0.820 76 Q CB 2.422 31.207 28.738 0.078 0.000 1.436 76 Q HN 0.805 nan 8.270 nan 0.000 0.395 77 A N 2.755 125.725 122.820 0.249 0.000 1.898 77 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 77 A C 0.839 178.578 177.584 0.257 0.000 1.181 77 A CA 1.141 53.337 52.037 0.265 0.000 0.620 77 A CB -0.148 18.940 19.000 0.147 0.000 0.819 77 A HN 0.580 nan 8.150 nan 0.000 0.442 78 K N 1.260 121.767 120.400 0.178 0.000 2.295 78 K HA 0.256 4.576 4.320 -0.001 0.000 0.270 78 K C 0.468 177.214 176.600 0.243 0.000 1.011 78 K CA 0.250 56.623 56.287 0.144 0.000 0.953 78 K CB 0.479 33.018 32.500 0.065 0.000 0.956 78 K HN 0.446 nan 8.250 nan 0.000 0.477 79 S N 2.374 118.226 115.700 0.253 0.000 2.589 79 S HA 0.235 4.704 4.470 -0.001 0.000 0.265 79 S C -0.702 174.166 174.600 0.446 0.000 1.342 79 S CA -0.482 57.962 58.200 0.405 0.000 1.005 79 S CB 0.302 63.715 63.200 0.355 0.000 0.909 79 S HN 0.507 nan 8.310 nan 0.000 0.555 80 W N -0.067 121.403 121.300 0.282 0.000 2.820 80 W HA 0.624 5.284 4.660 -0.001 0.000 0.350 80 W C 0.307 176.933 176.519 0.178 0.000 1.116 80 W CA -1.044 56.431 57.345 0.218 0.000 1.146 80 W CB 1.477 31.021 29.460 0.140 0.000 1.433 80 W HN 0.542 nan 8.180 nan 0.000 0.561 81 R N 1.917 122.637 120.500 0.366 0.000 2.437 81 R HA 0.514 4.853 4.340 -0.001 0.000 0.310 81 R C 0.049 176.449 176.300 0.168 0.000 0.955 81 R CA -1.061 55.022 56.100 -0.029 0.000 0.851 81 R CB 1.472 31.729 30.300 -0.071 0.000 1.161 81 R HN 0.179 nan 8.270 nan 0.000 0.446 82 R N 1.583 122.077 120.500 -0.011 0.000 2.549 82 R HA 0.207 4.546 4.340 -0.001 0.000 0.267 82 R C 1.183 177.667 176.300 0.307 0.000 1.045 82 R CA -0.493 55.740 56.100 0.223 0.000 1.115 82 R CB 0.730 30.916 30.300 -0.191 0.000 1.121 82 R HN 0.616 nan 8.270 nan 0.000 0.543 83 R N 1.201 122.021 120.500 0.534 0.000 2.096 83 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 83 R C 1.206 177.555 176.300 0.082 0.000 1.127 83 R CA 2.206 58.401 56.100 0.159 0.000 0.968 83 R CB -0.080 30.257 30.300 0.061 0.000 0.861 83 R HN 0.707 nan 8.270 nan 0.000 0.440 84 D N -2.083 118.370 120.400 0.088 0.000 2.218 84 D HA -0.099 4.541 4.640 -0.001 0.000 0.204 84 D C 1.194 177.480 176.300 -0.024 0.000 0.976 84 D CA 1.434 55.446 54.000 0.019 0.000 0.853 84 D CB 0.113 40.914 40.800 0.002 0.000 0.939 84 D HN 0.482 nan 8.370 nan 0.000 0.481 85 G N 0.485 109.238 108.800 -0.078 0.000 2.284 85 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.201 85 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.201 85 G C 0.434 175.153 174.900 -0.302 0.000 0.998 85 G CA 0.116 45.117 45.100 -0.166 0.000 0.651 85 G HN 0.679 nan 8.290 nan 0.000 0.489 86 V N -0.614 119.182 119.914 -0.197 0.000 2.811 86 V HA 0.768 4.887 4.120 -0.001 0.000 0.302 86 V C 0.350 176.273 176.094 -0.285 0.000 1.063 86 V CA -0.921 61.296 62.300 -0.139 0.000 1.088 86 V CB 0.794 32.572 31.823 -0.075 0.000 0.982 86 V HN 0.271 nan 8.190 nan 0.000 0.485 87 F N 3.474 123.441 119.950 0.029 0.000 2.450 87 F HA 0.804 5.331 4.527 -0.001 0.000 0.332 87 F C -0.131 175.681 175.800 0.021 0.000 1.093 87 F CA -0.744 57.298 58.000 0.070 0.000 1.003 87 F CB 1.684 40.752 39.000 0.114 0.000 1.151 87 F HN 0.341 nan 8.300 nan 0.000 0.474 88 L N 3.440 124.761 121.223 0.164 0.000 2.386 88 L HA 0.521 4.860 4.340 -0.001 0.000 0.271 88 L C -0.971 175.934 176.870 0.058 0.000 0.993 88 L CA -0.969 53.816 54.840 -0.091 0.000 0.819 88 L CB 1.651 43.429 42.059 -0.468 0.000 1.294 88 L HN 0.556 nan 8.230 nan 0.000 0.414 89 Y N 0.272 120.475 120.300 -0.160 0.000 2.545 89 Y HA 0.859 5.408 4.550 -0.001 0.000 0.348 89 Y C -1.364 174.361 175.900 -0.291 0.000 1.002 89 Y CA -1.571 56.511 58.100 -0.031 0.000 1.039 89 Y CB 1.175 39.675 38.460 0.066 0.000 1.271 89 Y HN 0.299 nan 8.280 nan 0.000 0.467 90 F N 0.803 120.858 119.950 0.175 0.000 2.557 90 F HA 0.412 4.939 4.527 -0.001 0.000 0.336 90 F C 1.604 177.519 175.800 0.191 0.000 1.058 90 F CA -0.909 57.127 58.000 0.059 0.000 0.988 90 F CB 1.755 40.813 39.000 0.096 0.000 1.275 90 F HN 0.801 nan 8.300 nan 0.000 0.488 91 E N -0.141 120.249 120.200 0.316 0.000 2.072 91 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 91 E C -0.243 176.482 176.600 0.209 0.000 0.985 91 E CA 1.536 58.077 56.400 0.234 0.000 0.801 91 E CB 0.098 29.892 29.700 0.155 0.000 0.750 91 E HN 0.715 nan 8.360 nan 0.000 0.452 92 D N -1.415 119.105 120.400 0.201 0.000 2.798 92 D HA 0.171 4.810 4.640 -0.001 0.000 0.308 92 D C -0.848 175.518 176.300 0.110 0.000 1.187 92 D CA -0.768 53.310 54.000 0.131 0.000 1.033 92 D CB 0.120 40.968 40.800 0.081 0.000 1.445 92 D HN -0.136 nan 8.370 nan 0.000 0.550 93 N N -0.753 117.980 118.700 0.055 0.000 2.400 93 N HA 0.683 5.422 4.740 -0.001 0.000 0.288 93 N C -0.988 174.515 175.510 -0.012 0.000 1.024 93 N CA -0.357 52.703 53.050 0.017 0.000 0.894 93 N CB 1.779 40.271 38.487 0.009 0.000 1.173 93 N HN 0.658 nan 8.380 nan 0.000 0.487 94 A N 0.533 123.325 122.820 -0.047 0.000 2.606 94 A HA 0.895 5.214 4.320 -0.001 0.000 0.293 94 A C -0.577 176.973 177.584 -0.057 0.000 1.082 94 A CA -0.629 51.380 52.037 -0.045 0.000 0.685 94 A CB 1.746 20.720 19.000 -0.045 0.000 1.284 94 A HN 0.616 nan 8.150 nan 0.000 0.408 95 G N -0.909 107.864 108.800 -0.046 0.000 2.672 95 G HA2 0.633 4.592 3.960 -0.001 0.000 0.292 95 G HA3 0.633 4.592 3.960 -0.001 0.000 0.292 95 G C -1.727 173.144 174.900 -0.048 0.000 1.375 95 G CA -0.527 44.544 45.100 -0.049 0.000 0.890 95 G HN 1.167 nan 8.290 nan 0.000 0.476 96 V N 1.172 121.050 119.914 -0.061 0.000 2.540 96 V HA 0.405 4.525 4.120 -0.001 0.000 0.302 96 V C 0.153 176.194 176.094 -0.089 0.000 1.035 96 V CA -0.661 61.601 62.300 -0.064 0.000 0.873 96 V CB 1.652 33.438 31.823 -0.062 0.000 0.992 96 V HN 0.658 nan 8.190 nan 0.000 0.428 97 I N 3.967 124.492 120.570 -0.075 0.000 2.556 97 I HA 0.489 4.658 4.170 -0.001 0.000 0.284 97 I C 0.619 176.667 176.117 -0.114 0.000 1.114 97 I CA 0.602 61.851 61.300 -0.086 0.000 1.418 97 I CB 0.939 38.903 38.000 -0.059 0.000 1.394 97 I HN 0.781 nan 8.210 nan 0.000 0.552 98 A N 6.268 128.994 122.820 -0.157 0.000 2.479 98 A HA 0.653 4.972 4.320 -0.001 0.000 0.296 98 A C -0.820 176.664 177.584 -0.167 0.000 1.121 98 A CA -0.849 51.068 52.037 -0.200 0.000 0.743 98 A CB 1.429 20.207 19.000 -0.369 0.000 1.323 98 A HN 0.748 nan 8.150 nan 0.000 0.415 99 N N 0.273 118.887 118.700 -0.144 0.000 2.477 99 N HA 0.456 5.195 4.740 -0.001 0.000 0.284 99 N C -2.417 173.033 175.510 -0.101 0.000 1.182 99 N CA -1.747 51.246 53.050 -0.096 0.000 0.949 99 N CB 0.525 38.979 38.487 -0.055 0.000 1.204 99 N HN 0.134 nan 8.380 nan 0.000 0.526 100 P HA -0.262 nan 4.420 nan 0.000 0.216 100 P C 1.304 178.603 177.300 -0.002 0.000 1.167 100 P CA 2.073 65.155 63.100 -0.029 0.000 0.914 100 P CB 0.093 31.783 31.700 -0.016 0.000 0.793 101 K N -0.860 119.546 120.400 0.010 0.000 1.976 101 K HA -0.222 4.098 4.320 -0.001 0.000 0.233 101 K C 1.503 178.130 176.600 0.045 0.000 1.032 101 K CA 2.984 59.291 56.287 0.032 0.000 1.032 101 K CB -1.129 31.385 32.500 0.023 0.000 0.733 101 K HN 0.318 nan 8.250 nan 0.000 0.448 102 G N -0.649 108.151 108.800 0.001 0.000 4.106 102 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.220 102 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.220 102 G C -1.116 173.725 174.900 -0.097 0.000 0.853 102 G CA 0.014 45.062 45.100 -0.086 0.000 0.920 102 G HN 0.496 nan 8.290 nan 0.000 0.715 103 E N 0.702 120.889 120.200 -0.021 0.000 2.436 103 E HA 0.355 4.704 4.350 -0.001 0.000 0.262 103 E C 0.171 176.731 176.600 -0.066 0.000 1.063 103 E CA 0.192 56.588 56.400 -0.007 0.000 0.944 103 E CB 0.992 30.698 29.700 0.011 0.000 0.950 103 E HN 0.325 nan 8.360 nan 0.000 0.444 104 M N 1.471 121.046 119.600 -0.041 0.000 2.471 104 M HA 0.056 4.535 4.480 -0.001 0.000 0.309 104 M C 1.092 177.379 176.300 -0.021 0.000 1.186 104 M CA -0.738 54.537 55.300 -0.043 0.000 1.008 104 M CB 1.001 33.583 32.600 -0.030 0.000 1.551 104 M HN 0.346 nan 8.290 nan 0.000 0.477 105 K N 1.572 121.957 120.400 -0.024 0.000 1.975 105 K HA -0.064 4.256 4.320 -0.001 0.000 0.225 105 K C 0.718 177.315 176.600 -0.005 0.000 1.050 105 K CA 1.559 57.838 56.287 -0.014 0.000 0.992 105 K CB -1.295 31.195 32.500 -0.016 0.000 0.738 105 K HN 1.016 nan 8.250 nan 0.000 0.446 106 G N 0.871 109.667 108.800 -0.006 0.000 2.978 106 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.193 106 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.193 106 G C 0.618 175.519 174.900 0.001 0.000 1.038 106 G CA 0.476 45.575 45.100 -0.001 0.000 1.103 106 G HN 0.266 nan 8.290 nan 0.000 0.574 107 S N -0.452 115.246 115.700 -0.003 0.000 2.344 107 S HA 0.513 4.982 4.470 -0.001 0.000 0.217 107 S C 1.287 175.888 174.600 0.001 0.000 1.033 107 S CA 1.740 59.939 58.200 -0.001 0.000 1.017 107 S CB 0.182 63.380 63.200 -0.003 0.000 0.941 107 S HN 2.389 nan 8.310 nan 0.000 0.430 108 A N 0.799 123.620 122.820 0.001 0.000 2.560 108 A HA 0.541 4.860 4.320 -0.001 0.000 0.300 108 A C -0.922 176.662 177.584 0.001 0.000 1.062 108 A CA -0.856 51.182 52.037 0.003 0.000 0.767 108 A CB 0.832 19.834 19.000 0.002 0.000 1.288 108 A HN 0.762 nan 8.150 nan 0.000 0.396 109 I N 0.859 121.432 120.570 0.004 0.000 2.330 109 I HA 0.603 4.772 4.170 -0.001 0.000 0.289 109 I C 0.223 176.344 176.117 0.006 0.000 1.001 109 I CA -0.146 61.155 61.300 0.003 0.000 1.193 109 I CB 0.609 38.608 38.000 -0.001 0.000 1.345 109 I HN 0.629 nan 8.210 nan 0.000 0.461 110 T N 5.707 120.262 114.554 0.002 0.000 2.905 110 T HA 0.443 4.792 4.350 -0.001 0.000 0.299 110 T C 0.595 175.299 174.700 0.008 0.000 1.024 110 T CA 1.597 63.700 62.100 0.005 0.000 1.151 110 T CB -0.535 68.335 68.868 0.005 0.000 0.987 110 T HN 1.757 nan 8.240 nan 0.000 0.535 111 G N 5.560 114.368 108.800 0.014 0.000 2.756 111 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.678 111 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.678 111 G C -3.087 171.828 174.900 0.025 0.000 1.349 111 G CA -0.580 44.533 45.100 0.023 0.000 0.847 111 G HN 0.762 nan 8.290 nan 0.000 0.548 112 P HA 0.580 nan 4.420 nan 0.000 0.276 112 P C 0.093 177.422 177.300 0.048 0.000 1.252 112 P CA 0.019 63.148 63.100 0.049 0.000 0.802 112 P CB 1.494 33.234 31.700 0.067 0.000 1.035 113 V N -2.658 117.280 119.914 0.041 0.000 3.040 113 V HA 0.876 4.996 4.120 -0.001 0.000 0.312 113 V C 0.138 176.257 176.094 0.042 0.000 1.115 113 V CA -1.035 61.285 62.300 0.033 0.000 0.998 113 V CB 1.429 33.275 31.823 0.038 0.000 1.042 113 V HN 0.661 nan 8.190 nan 0.000 0.433 114 G N 1.531 110.364 108.800 0.054 0.000 2.415 114 G HA2 0.366 4.325 3.960 -0.001 0.000 0.269 114 G HA3 0.366 4.325 3.960 -0.001 0.000 0.269 114 G C 0.551 175.464 174.900 0.022 0.000 1.209 114 G CA -0.079 45.016 45.100 -0.009 0.000 0.835 114 G HN 1.201 nan 8.290 nan 0.000 0.534 115 K N 1.125 121.504 120.400 -0.036 0.000 2.097 115 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 115 K C 1.644 178.308 176.600 0.107 0.000 1.049 115 K CA 1.610 57.914 56.287 0.029 0.000 0.933 115 K CB 0.031 32.539 32.500 0.014 0.000 0.717 115 K HN 0.414 nan 8.250 nan 0.000 0.442 116 E N 1.105 121.406 120.200 0.168 0.000 2.058 116 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 116 E C 2.421 179.156 176.600 0.225 0.000 0.997 116 E CA 1.847 58.416 56.400 0.282 0.000 0.801 116 E CB -0.571 29.442 29.700 0.522 0.000 0.746 116 E HN 0.666 nan 8.360 nan 0.000 0.450 117 C N 0.145 119.595 119.300 0.250 0.000 2.446 117 C HA 0.163 4.622 4.460 -0.001 0.000 0.277 117 C C 2.761 177.866 174.990 0.191 0.000 1.275 117 C CA 0.402 59.563 59.018 0.240 0.000 1.727 117 C CB -1.032 26.861 27.740 0.255 0.000 2.010 117 C HN 0.353 nan 8.230 nan 0.000 0.486 118 A N 1.088 123.995 122.820 0.145 0.000 1.940 118 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 118 A C 2.073 179.711 177.584 0.091 0.000 1.176 118 A CA 2.360 54.469 52.037 0.120 0.000 0.631 118 A CB -0.940 18.108 19.000 0.081 0.000 0.814 118 A HN 0.640 nan 8.150 nan 0.000 0.446 119 D N -0.000 120.439 120.400 0.065 0.000 2.117 119 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 119 D C 1.904 178.176 176.300 -0.046 0.000 0.987 119 D CA 1.174 55.186 54.000 0.020 0.000 0.829 119 D CB -0.222 40.593 40.800 0.026 0.000 0.961 119 D HN 0.446 nan 8.370 nan 0.000 0.460 120 L N -1.337 119.831 121.223 -0.093 0.000 2.056 120 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 120 L C 0.557 177.115 176.870 -0.520 0.000 1.078 120 L CA 0.657 55.287 54.840 -0.350 0.000 0.749 120 L CB -0.210 41.580 42.059 -0.448 0.000 0.901 120 L HN 0.069 nan 8.230 nan 0.000 0.433 121 W N 0.316 121.636 121.300 0.035 0.000 2.406 121 W HA 0.293 4.952 4.660 -0.001 0.000 0.308 121 W C -1.477 175.056 176.519 0.023 0.000 0.965 121 W CA -1.669 55.691 57.345 0.025 0.000 1.589 121 W CB 0.277 29.750 29.460 0.022 0.000 1.417 121 W HN -0.167 nan 8.180 nan 0.000 0.415 122 P HA -0.226 nan 4.420 nan 0.000 0.216 122 P C 1.304 178.677 177.300 0.122 0.000 1.150 122 P CA 1.811 64.977 63.100 0.110 0.000 0.843 122 P CB 0.435 32.174 31.700 0.065 0.000 0.787 123 R N 0.128 120.718 120.500 0.149 0.000 2.096 123 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 123 R C 2.461 178.818 176.300 0.095 0.000 1.127 123 R CA 1.742 57.907 56.100 0.108 0.000 0.968 123 R CB -1.291 29.074 30.300 0.108 0.000 0.861 123 R HN 0.225 nan 8.270 nan 0.000 0.440 124 V N -1.836 118.159 119.914 0.134 0.000 2.427 124 V HA -0.057 4.062 4.120 -0.001 0.000 0.248 124 V C 2.197 178.342 176.094 0.084 0.000 1.051 124 V CA 1.683 64.037 62.300 0.090 0.000 1.048 124 V CB -0.842 31.035 31.823 0.090 0.000 0.666 124 V HN 0.254 nan 8.190 nan 0.000 0.456 125 A N 0.715 123.598 122.820 0.105 0.000 1.933 125 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 125 A C 2.341 179.957 177.584 0.054 0.000 1.175 125 A CA 2.102 54.185 52.037 0.077 0.000 0.628 125 A CB -1.036 18.010 19.000 0.077 0.000 0.814 125 A HN 0.611 nan 8.150 nan 0.000 0.444 126 S N 0.337 116.070 115.700 0.054 0.000 2.584 126 S HA -0.042 4.427 4.470 -0.001 0.000 0.240 126 S C 1.026 175.645 174.600 0.031 0.000 0.975 126 S CA 0.792 59.016 58.200 0.039 0.000 0.949 126 S CB -0.279 62.945 63.200 0.040 0.000 0.761 126 S HN 0.642 nan 8.310 nan 0.000 0.536 127 N N 0.460 119.179 118.700 0.031 0.000 2.194 127 N HA 0.167 4.906 4.740 -0.001 0.000 0.231 127 N C -0.851 174.671 175.510 0.019 0.000 1.247 127 N CA 0.046 53.109 53.050 0.021 0.000 0.884 127 N CB 1.001 39.498 38.487 0.017 0.000 1.146 127 N HN 0.097 nan 8.380 nan 0.000 0.516 128 S N -0.573 115.141 115.700 0.024 0.000 2.562 128 S HA 0.348 4.817 4.470 -0.001 0.000 0.275 128 S C 1.476 176.085 174.600 0.016 0.000 1.281 128 S CA -0.571 57.642 58.200 0.021 0.000 1.045 128 S CB 1.875 65.091 63.200 0.027 0.000 0.962 128 S HN 0.348 nan 8.310 nan 0.000 0.503 129 G N 1.692 110.499 108.800 0.012 0.000 2.394 129 G HA2 0.105 4.065 3.960 -0.001 0.000 0.214 129 G HA3 0.105 4.065 3.960 -0.001 0.000 0.214 129 G C 0.391 175.295 174.900 0.007 0.000 1.176 129 G CA 1.005 46.110 45.100 0.008 0.000 0.786 129 G HN 0.809 nan 8.290 nan 0.000 0.533 130 V N -2.883 117.036 119.914 0.008 0.000 2.925 130 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 130 V C -1.134 174.964 176.094 0.005 0.000 1.104 130 V CA -1.249 61.053 62.300 0.003 0.000 0.954 130 V CB 2.020 33.842 31.823 -0.002 0.000 1.022 130 V HN 0.156 nan 8.190 nan 0.000 0.427 131 V N 4.459 124.371 119.914 -0.003 0.000 2.531 131 V HA 0.792 4.911 4.120 -0.001 0.000 0.301 131 V C -0.427 175.647 176.094 -0.034 0.000 1.034 131 V CA -0.054 62.243 62.300 -0.006 0.000 0.865 131 V CB 1.808 33.633 31.823 0.004 0.000 0.995 131 V HN 0.974 nan 8.190 nan 0.000 0.424 132 V N 0.000 119.883 119.914 -0.052 0.000 2.409 132 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 132 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 132 V CB 0.000 31.750 31.823 -0.122 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556