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 1kag_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKRNIFLVGP MGAGKSTIGR QLAQQLNMEF YDSDQEIEKR TGADVGWVFD DATA SEQUENCE LEGEEGFRDR EEKVINELTE KQGIVLATGG GSVKSRETRN RLSARGVVVY DATA SEQUENCE LETTIEKQLA XXXXXXXXXX XXXXXPPREV LEALANERNP LYEEIADVTI DATA SEQUENCE XXXXXSAKVV ANQIIHMLE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.004 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 3 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 4 K N 1.227 121.623 120.400 -0.007 0.000 3.350 4 K HA 0.254 4.576 4.320 0.003 0.000 0.167 4 K C -0.624 175.965 176.600 -0.019 0.000 1.058 4 K CA -0.296 55.987 56.287 -0.007 0.000 0.783 4 K CB 1.398 33.900 32.500 0.004 0.000 0.872 4 K HN 0.240 nan 8.250 nan 0.000 0.561 5 R N 0.855 121.332 120.500 -0.038 0.000 2.577 5 R HA 0.226 4.567 4.340 0.003 0.000 0.269 5 R C -0.093 176.137 176.300 -0.117 0.000 1.084 5 R CA -0.413 55.644 56.100 -0.072 0.000 1.163 5 R CB 0.628 30.880 30.300 -0.081 0.000 1.100 5 R HN 0.188 nan 8.270 nan 0.000 0.547 6 N N 1.732 120.308 118.700 -0.207 0.000 2.482 6 N HA 0.135 4.876 4.740 0.003 0.000 0.260 6 N C -0.532 174.684 175.510 -0.489 0.000 1.236 6 N CA 0.314 53.162 53.050 -0.336 0.000 0.938 6 N CB 0.693 38.870 38.487 -0.517 0.000 1.128 6 N HN 0.413 nan 8.380 nan 0.000 0.448 7 I N 2.126 122.498 120.570 -0.330 0.000 2.382 7 I HA 0.267 4.439 4.170 0.003 0.000 0.286 7 I C -0.912 175.181 176.117 -0.041 0.000 1.002 7 I CA -0.595 60.587 61.300 -0.197 0.000 1.135 7 I CB 0.663 38.648 38.000 -0.025 0.000 1.288 7 I HN 0.142 nan 8.210 nan 0.000 0.448 8 F N 6.621 126.613 119.950 0.069 0.000 2.388 8 F HA 0.465 4.993 4.527 0.002 0.000 0.358 8 F C 0.032 175.882 175.800 0.082 0.000 1.122 8 F CA -1.056 56.986 58.000 0.070 0.000 1.056 8 F CB 0.971 40.003 39.000 0.054 0.000 1.155 8 F HN 0.160 nan 8.300 nan 0.000 0.461 9 L N 5.050 126.442 121.223 0.280 0.000 2.276 9 L HA 0.674 5.015 4.340 0.003 0.000 0.286 9 L C -0.060 176.909 176.870 0.165 0.000 1.061 9 L CA -0.901 54.055 54.840 0.195 0.000 0.807 9 L CB 1.025 43.188 42.059 0.174 0.000 1.177 9 L HN 0.457 nan 8.230 nan 0.000 0.429 10 V N 0.148 120.152 119.914 0.149 0.000 3.001 10 V HA 1.110 5.232 4.120 0.003 0.000 0.314 10 V C -0.060 176.004 176.094 -0.050 0.000 1.099 10 V CA -0.220 62.141 62.300 0.101 0.000 0.989 10 V CB 1.654 33.579 31.823 0.170 0.000 1.040 10 V HN 0.930 nan 8.190 nan 0.000 0.434 11 G N 1.887 110.455 108.800 -0.386 0.000 2.350 11 G HA2 0.411 4.372 3.960 0.003 0.000 0.304 11 G HA3 0.411 4.372 3.960 0.003 0.000 0.304 11 G C -3.509 171.135 174.900 -0.427 0.000 1.421 11 G CA -0.160 44.494 45.100 -0.742 0.000 0.934 11 G HN 0.831 nan 8.290 nan 0.000 0.632 12 P HA 0.286 nan 4.420 nan 0.000 0.272 12 P C 0.391 177.724 177.300 0.054 0.000 1.240 12 P CA -0.181 62.964 63.100 0.075 0.000 0.791 12 P CB 0.565 32.340 31.700 0.124 0.000 0.978 13 M N 0.340 119.990 119.600 0.084 0.000 2.250 13 M HA 0.162 4.643 4.480 0.003 0.000 0.337 13 M C 1.499 177.824 176.300 0.042 0.000 1.161 13 M CA 1.652 56.990 55.300 0.064 0.000 1.088 13 M CB -0.678 31.958 32.600 0.061 0.000 1.639 13 M HN 0.819 nan 8.290 nan 0.000 0.447 14 G N 1.249 110.070 108.800 0.035 0.000 2.157 14 G HA2 -0.255 3.706 3.960 0.003 0.000 0.248 14 G HA3 -0.255 3.706 3.960 0.003 0.000 0.248 14 G C 0.692 175.598 174.900 0.009 0.000 0.979 14 G CA 0.339 45.452 45.100 0.021 0.000 0.650 14 G HN 0.937 nan 8.290 nan 0.000 0.529 15 A N 0.061 122.885 122.820 0.006 0.000 2.206 15 A HA 0.539 4.860 4.320 0.003 0.000 0.211 15 A C 2.552 180.130 177.584 -0.010 0.000 1.158 15 A CA 1.854 53.882 52.037 -0.015 0.000 0.761 15 A CB -0.491 18.490 19.000 -0.032 0.000 0.801 15 A HN 2.464 nan 8.150 nan 0.000 0.473 16 G N -0.296 108.508 108.800 0.007 0.000 2.160 16 G HA2 -0.296 3.665 3.960 0.003 0.000 0.244 16 G HA3 -0.296 3.665 3.960 0.003 0.000 0.244 16 G C 0.782 175.693 174.900 0.019 0.000 1.022 16 G CA 0.761 45.865 45.100 0.006 0.000 0.741 16 G HN 0.542 nan 8.290 nan 0.000 0.508 17 K N 0.116 120.545 120.400 0.048 0.000 2.032 17 K HA -0.074 4.248 4.320 0.003 0.000 0.209 17 K C 2.742 179.424 176.600 0.137 0.000 1.048 17 K CA 1.622 57.963 56.287 0.090 0.000 0.927 17 K CB -0.286 32.281 32.500 0.112 0.000 0.712 17 K HN 0.351 nan 8.250 nan 0.000 0.441 18 S N 0.412 116.204 115.700 0.154 0.000 2.356 18 S HA -0.165 4.306 4.470 0.003 0.000 0.223 18 S C 2.172 176.732 174.600 -0.068 0.000 1.032 18 S CA 2.169 60.498 58.200 0.215 0.000 1.005 18 S CB -0.499 62.828 63.200 0.212 0.000 0.867 18 S HN 0.556 nan 8.310 nan 0.000 0.449 19 T N 0.403 114.923 114.554 -0.058 0.000 2.737 19 T HA 0.028 4.380 4.350 0.003 0.000 0.265 19 T C 1.851 176.461 174.700 -0.150 0.000 1.038 19 T CA 1.427 63.456 62.100 -0.118 0.000 1.144 19 T CB -0.781 68.050 68.868 -0.062 0.000 0.866 19 T HN 0.446 nan 8.240 nan 0.000 0.434 20 I N 1.754 122.272 120.570 -0.087 0.000 2.361 20 I HA 0.002 4.173 4.170 0.003 0.000 0.251 20 I C 2.972 179.032 176.117 -0.096 0.000 1.133 20 I CA 1.148 62.403 61.300 -0.075 0.000 1.413 20 I CB -0.755 37.226 38.000 -0.033 0.000 1.073 20 I HN 0.472 nan 8.210 nan 0.000 0.424 21 G N 0.732 109.468 108.800 -0.107 0.000 2.402 21 G HA2 -0.203 3.759 3.960 0.003 0.000 0.216 21 G HA3 -0.203 3.759 3.960 0.003 0.000 0.216 21 G C 1.812 176.452 174.900 -0.432 0.000 1.162 21 G CA 0.323 45.374 45.100 -0.082 0.000 0.777 21 G HN 0.281 nan 8.290 nan 0.000 0.539 22 R N -0.461 119.525 120.500 -0.857 0.000 2.075 22 R HA -0.012 4.330 4.340 0.003 0.000 0.232 22 R C 2.778 178.894 176.300 -0.306 0.000 1.126 22 R CA 1.135 56.794 56.100 -0.736 0.000 0.963 22 R CB -0.235 29.668 30.300 -0.661 0.000 0.858 22 R HN 0.236 nan 8.270 nan 0.000 0.435 23 Q N 0.548 120.214 119.800 -0.224 0.000 2.084 23 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 23 Q C 2.168 178.116 176.000 -0.087 0.000 0.978 23 Q CA 1.169 56.896 55.803 -0.127 0.000 0.844 23 Q CB -0.233 28.444 28.738 -0.103 0.000 0.898 23 Q HN 0.200 nan 8.270 nan 0.000 0.426 24 L N 0.564 121.740 121.223 -0.078 0.000 2.017 24 L HA -0.096 4.245 4.340 0.003 0.000 0.208 24 L C 2.147 179.013 176.870 -0.007 0.000 1.073 24 L CA 2.122 56.944 54.840 -0.029 0.000 0.745 24 L CB -0.911 41.147 42.059 -0.001 0.000 0.894 24 L HN 0.125 nan 8.230 nan 0.000 0.432 25 A N -1.306 121.511 122.820 -0.005 0.000 1.902 25 A HA -0.224 4.098 4.320 0.003 0.000 0.217 25 A C 2.155 179.743 177.584 0.007 0.000 1.181 25 A CA 1.611 53.669 52.037 0.035 0.000 0.623 25 A CB -0.552 18.500 19.000 0.087 0.000 0.818 25 A HN 0.565 nan 8.150 nan 0.000 0.443 26 Q N -0.269 119.515 119.800 -0.027 0.000 2.084 26 Q HA -0.182 4.159 4.340 0.003 0.000 0.202 26 Q C 2.106 178.099 176.000 -0.012 0.000 0.978 26 Q CA 1.736 57.525 55.803 -0.023 0.000 0.844 26 Q CB -0.478 28.234 28.738 -0.043 0.000 0.898 26 Q HN 0.825 nan 8.270 nan 0.000 0.426 27 Q N -0.323 119.468 119.800 -0.014 0.000 2.297 27 Q HA 0.008 4.350 4.340 0.003 0.000 0.204 27 Q C 1.563 177.568 176.000 0.007 0.000 0.962 27 Q CA 0.606 56.407 55.803 -0.004 0.000 0.879 27 Q CB 0.237 28.972 28.738 -0.006 0.000 0.947 27 Q HN 0.304 nan 8.270 nan 0.000 0.462 28 L N 0.040 121.269 121.223 0.011 0.000 2.693 28 L HA 0.146 4.488 4.340 0.003 0.000 0.235 28 L C -0.208 176.674 176.870 0.019 0.000 1.127 28 L CA -0.301 54.549 54.840 0.017 0.000 0.914 28 L CB 0.246 42.318 42.059 0.022 0.000 1.193 28 L HN 0.166 nan 8.230 nan 0.000 0.502 29 N N 1.097 119.807 118.700 0.017 0.000 2.738 29 N HA -0.173 4.568 4.740 0.003 0.000 0.249 29 N C -0.267 175.261 175.510 0.030 0.000 1.047 29 N CA 1.124 54.185 53.050 0.019 0.000 0.707 29 N CB -0.929 37.568 38.487 0.016 0.000 0.937 29 N HN 0.396 nan 8.380 nan 0.000 0.545 30 M N 0.133 119.758 119.600 0.042 0.000 2.762 30 M HA 0.313 4.795 4.480 0.003 0.000 0.306 30 M C 0.424 176.770 176.300 0.077 0.000 1.223 30 M CA -0.571 54.767 55.300 0.063 0.000 0.896 30 M CB 1.638 34.281 32.600 0.072 0.000 1.684 30 M HN -0.071 nan 8.290 nan 0.000 0.491 31 E N 0.769 121.028 120.200 0.099 0.000 2.249 31 E HA 0.321 4.673 4.350 0.003 0.000 0.280 31 E C -1.596 175.061 176.600 0.095 0.000 1.016 31 E CA -0.358 56.082 56.400 0.067 0.000 0.830 31 E CB 1.533 31.295 29.700 0.104 0.000 1.081 31 E HN 0.327 nan 8.360 nan 0.000 0.395 32 F N 3.183 123.015 119.950 -0.196 0.000 2.421 32 F HA 0.424 4.952 4.527 0.002 0.000 0.337 32 F C -1.358 174.204 175.800 -0.396 0.000 1.105 32 F CA -0.601 57.306 58.000 -0.155 0.000 1.049 32 F CB 0.616 39.555 39.000 -0.102 0.000 1.139 32 F HN 0.346 nan 8.300 nan 0.000 0.479 33 Y N 3.501 123.248 120.300 -0.921 0.000 2.504 33 Y HA 0.297 4.849 4.550 0.002 0.000 0.344 33 Y C -1.008 174.330 175.900 -0.937 0.000 1.023 33 Y CA -1.139 56.525 58.100 -0.727 0.000 1.020 33 Y CB 1.739 40.022 38.460 -0.294 0.000 1.282 33 Y HN 0.493 nan 8.280 nan 0.000 0.454 34 D N 0.876 121.005 120.400 -0.451 0.000 2.481 34 D HA 0.174 4.816 4.640 0.003 0.000 0.246 34 D C 0.654 176.916 176.300 -0.063 0.000 1.109 34 D CA -0.112 53.752 54.000 -0.226 0.000 0.845 34 D CB 1.964 42.720 40.800 -0.073 0.000 1.160 34 D HN 0.636 nan 8.370 nan 0.000 0.534 35 S N 3.244 118.921 115.700 -0.038 0.000 2.370 35 S HA -0.213 4.259 4.470 0.003 0.000 0.226 35 S C 1.200 175.803 174.600 0.004 0.000 1.033 35 S CA 1.054 59.234 58.200 -0.033 0.000 1.011 35 S CB -0.038 63.135 63.200 -0.045 0.000 0.852 35 S HN 0.467 nan 8.310 nan 0.000 0.457 36 D N 1.674 122.109 120.400 0.058 0.000 2.097 36 D HA -0.078 4.563 4.640 0.003 0.000 0.195 36 D C 2.387 178.739 176.300 0.086 0.000 0.989 36 D CA 1.381 55.446 54.000 0.108 0.000 0.827 36 D CB -0.541 40.344 40.800 0.141 0.000 0.966 36 D HN 0.603 nan 8.370 nan 0.000 0.456 37 Q N 0.159 120.002 119.800 0.071 0.000 2.096 37 Q HA -0.203 4.138 4.340 0.003 0.000 0.204 37 Q C 2.067 178.097 176.000 0.050 0.000 0.982 37 Q CA 1.321 57.164 55.803 0.068 0.000 0.850 37 Q CB -0.082 28.697 28.738 0.068 0.000 0.901 37 Q HN 0.207 nan 8.270 nan 0.000 0.422 38 E N 0.987 121.205 120.200 0.030 0.000 2.058 38 E HA -0.187 4.164 4.350 0.003 0.000 0.194 38 E C 1.710 178.310 176.600 0.001 0.000 0.997 38 E CA 1.219 57.629 56.400 0.017 0.000 0.801 38 E CB -0.178 29.514 29.700 -0.012 0.000 0.746 38 E HN 0.335 nan 8.360 nan 0.000 0.450 39 I N 0.622 121.188 120.570 -0.008 0.000 2.226 39 I HA -0.257 3.914 4.170 0.003 0.000 0.245 39 I C 2.175 178.311 176.117 0.032 0.000 1.100 39 I CA 1.489 62.777 61.300 -0.019 0.000 1.374 39 I CB -0.340 37.637 38.000 -0.038 0.000 1.057 39 I HN 0.204 nan 8.210 nan 0.000 0.413 40 E N 0.638 120.877 120.200 0.066 0.000 2.150 40 E HA -0.243 4.108 4.350 0.003 0.000 0.193 40 E C 2.101 178.734 176.600 0.055 0.000 0.985 40 E CA 0.864 57.312 56.400 0.081 0.000 0.814 40 E CB -0.064 29.694 29.700 0.096 0.000 0.752 40 E HN 0.399 nan 8.360 nan 0.000 0.466 41 K N 1.268 121.694 120.400 0.044 0.000 2.062 41 K HA -0.085 4.237 4.320 0.003 0.000 0.205 41 K C 2.129 178.742 176.600 0.022 0.000 1.051 41 K CA 0.832 57.140 56.287 0.035 0.000 0.941 41 K CB 0.153 32.676 32.500 0.038 0.000 0.719 41 K HN -0.054 nan 8.250 nan 0.000 0.440 42 R N -0.282 120.225 120.500 0.012 0.000 2.115 42 R HA -0.060 4.282 4.340 0.003 0.000 0.226 42 R C 2.278 178.578 176.300 -0.000 0.000 1.100 42 R CA 1.785 57.884 56.100 -0.003 0.000 0.980 42 R CB -0.139 30.147 30.300 -0.023 0.000 0.875 42 R HN 0.404 nan 8.270 nan 0.000 0.445 43 T N -4.111 110.450 114.554 0.012 0.000 3.040 43 T HA 0.180 4.532 4.350 0.003 0.000 0.252 43 T C 1.501 176.213 174.700 0.021 0.000 1.064 43 T CA 0.638 62.749 62.100 0.018 0.000 1.110 43 T CB 0.706 69.598 68.868 0.040 0.000 0.921 43 T HN 0.349 nan 8.240 nan 0.000 0.480 44 G N 1.213 110.029 108.800 0.028 0.000 2.157 44 G HA2 0.108 4.070 3.960 0.003 0.000 0.248 44 G HA3 0.108 4.070 3.960 0.003 0.000 0.248 44 G C 0.149 175.065 174.900 0.027 0.000 0.979 44 G CA -0.105 45.008 45.100 0.021 0.000 0.650 44 G HN 1.302 nan 8.290 nan 0.000 0.529 45 A N -0.507 122.347 122.820 0.057 0.000 2.454 45 A HA 0.735 5.057 4.320 0.003 0.000 0.302 45 A C -0.277 177.402 177.584 0.159 0.000 1.079 45 A CA -0.111 51.979 52.037 0.087 0.000 0.731 45 A CB 1.060 20.112 19.000 0.087 0.000 1.299 45 A HN 0.224 nan 8.150 nan 0.000 0.413 46 D N 0.158 120.692 120.400 0.222 0.000 2.419 46 D HA 0.230 4.872 4.640 0.003 0.000 0.236 46 D C 1.414 177.866 176.300 0.252 0.000 1.165 46 D CA 0.139 54.280 54.000 0.234 0.000 0.882 46 D CB 0.799 41.763 40.800 0.273 0.000 1.201 46 D HN 0.150 nan 8.370 nan 0.000 0.443 47 V N 2.080 122.121 119.914 0.212 0.000 2.332 47 V HA -0.217 3.905 4.120 0.003 0.000 0.248 47 V C 2.343 178.552 176.094 0.193 0.000 1.055 47 V CA 2.391 64.838 62.300 0.245 0.000 1.038 47 V CB -0.851 31.113 31.823 0.234 0.000 0.651 47 V HN 0.851 nan 8.190 nan 0.000 0.450 48 G N -1.532 107.338 108.800 0.118 0.000 2.440 48 G HA2 -0.283 3.678 3.960 0.003 0.000 0.218 48 G HA3 -0.283 3.678 3.960 0.003 0.000 0.218 48 G C 1.356 176.247 174.900 -0.015 0.000 1.154 48 G CA 0.744 45.839 45.100 -0.009 0.000 0.767 48 G HN 0.597 nan 8.290 nan 0.000 0.552 49 W N 0.190 121.541 121.300 0.085 0.000 2.388 49 W HA 0.025 4.685 4.660 -0.000 0.000 0.294 49 W C 2.689 179.275 176.519 0.112 0.000 1.212 49 W CA 0.560 57.953 57.345 0.081 0.000 1.271 49 W CB -0.211 29.286 29.460 0.062 0.000 1.126 49 W HN 0.014 nan 8.180 nan 0.000 0.535 50 V N -0.272 119.863 119.914 0.369 0.000 2.343 50 V HA -0.322 3.799 4.120 0.003 0.000 0.247 50 V C 1.801 178.086 176.094 0.318 0.000 1.051 50 V CA 1.597 64.087 62.300 0.316 0.000 1.036 50 V CB -1.067 30.955 31.823 0.333 0.000 0.654 50 V HN 0.148 nan 8.190 nan 0.000 0.451 51 F N 0.638 120.638 119.950 0.083 0.000 2.102 51 F HA -0.229 4.300 4.527 0.003 0.000 0.298 51 F C 2.513 178.295 175.800 -0.029 0.000 1.105 51 F CA 1.842 59.770 58.000 -0.120 0.000 1.239 51 F CB -0.072 38.660 39.000 -0.447 0.000 0.991 51 F HN 0.217 nan 8.300 nan 0.000 0.474 52 D N 0.435 120.953 120.400 0.197 0.000 2.097 52 D HA -0.196 4.445 4.640 0.003 0.000 0.195 52 D C 2.116 178.514 176.300 0.163 0.000 0.989 52 D CA 1.158 55.216 54.000 0.098 0.000 0.827 52 D CB -0.359 40.427 40.800 -0.023 0.000 0.966 52 D HN 0.246 nan 8.370 nan 0.000 0.456 53 L N 0.978 122.335 121.223 0.223 0.000 1.994 53 L HA -0.066 4.275 4.340 0.003 0.000 0.208 53 L C 1.958 178.919 176.870 0.151 0.000 1.071 53 L CA 1.826 56.781 54.840 0.191 0.000 0.745 53 L CB -0.471 41.709 42.059 0.201 0.000 0.892 53 L HN 0.007 nan 8.230 nan 0.000 0.431 54 E N -0.349 119.952 120.200 0.169 0.000 2.442 54 E HA 0.247 4.598 4.350 0.003 0.000 0.195 54 E C 0.966 177.657 176.600 0.150 0.000 1.030 54 E CA 0.397 56.881 56.400 0.140 0.000 0.869 54 E CB -0.044 29.733 29.700 0.129 0.000 0.857 54 E HN 0.603 nan 8.360 nan 0.000 0.505 55 G N 1.885 110.802 108.800 0.195 0.000 2.828 55 G HA2 -0.337 3.624 3.960 0.003 0.000 0.463 55 G HA3 -0.337 3.624 3.960 0.003 0.000 0.463 55 G C 0.319 175.385 174.900 0.277 0.000 1.394 55 G CA 0.070 45.286 45.100 0.193 0.000 0.862 55 G HN 0.211 nan 8.290 nan 0.000 0.540 56 E N -0.231 120.123 120.200 0.256 0.000 2.005 56 E HA -0.125 4.226 4.350 0.003 0.000 0.198 56 E C 2.316 179.047 176.600 0.219 0.000 1.010 56 E CA 2.215 58.806 56.400 0.319 0.000 0.825 56 E CB -0.400 29.420 29.700 0.199 0.000 0.769 56 E HN 0.679 nan 8.360 nan 0.000 0.456 57 E N -0.747 119.532 120.200 0.132 0.000 2.065 57 E HA -0.239 4.112 4.350 0.003 0.000 0.201 57 E C 2.030 178.666 176.600 0.060 0.000 1.016 57 E CA 1.491 57.939 56.400 0.080 0.000 0.818 57 E CB -0.650 29.081 29.700 0.053 0.000 0.749 57 E HN 0.399 nan 8.360 nan 0.000 0.453 58 G N 0.455 109.298 108.800 0.072 0.000 2.514 58 G HA2 -0.327 3.634 3.960 0.003 0.000 0.217 58 G HA3 -0.327 3.634 3.960 0.003 0.000 0.217 58 G C 1.395 176.298 174.900 0.005 0.000 1.198 58 G CA 0.906 46.031 45.100 0.042 0.000 0.780 58 G HN 0.413 nan 8.290 nan 0.000 0.565 59 F N 1.682 121.550 119.950 -0.137 0.000 2.134 59 F HA -0.037 4.492 4.527 0.003 0.000 0.299 59 F C 2.853 178.483 175.800 -0.283 0.000 1.097 59 F CA 1.577 59.383 58.000 -0.322 0.000 1.264 59 F CB 0.063 38.575 39.000 -0.812 0.000 1.001 59 F HN -0.080 nan 8.300 nan 0.000 0.479 60 R N 0.562 121.045 120.500 -0.028 0.000 2.096 60 R HA -0.194 4.147 4.340 0.003 0.000 0.235 60 R C 2.114 178.324 176.300 -0.150 0.000 1.127 60 R CA 1.516 57.582 56.100 -0.056 0.000 0.968 60 R CB -1.543 28.796 30.300 0.065 0.000 0.861 60 R HN 0.488 nan 8.270 nan 0.000 0.440 61 D N 0.686 121.013 120.400 -0.121 0.000 2.117 61 D HA -0.188 4.454 4.640 0.003 0.000 0.197 61 D C 1.916 178.109 176.300 -0.179 0.000 0.987 61 D CA 0.894 54.824 54.000 -0.116 0.000 0.829 61 D CB 0.138 40.893 40.800 -0.075 0.000 0.961 61 D HN 0.159 nan 8.370 nan 0.000 0.460 62 R N 0.793 121.137 120.500 -0.260 0.000 2.075 62 R HA -0.142 4.200 4.340 0.003 0.000 0.232 62 R C 2.326 178.406 176.300 -0.367 0.000 1.126 62 R CA 1.529 57.446 56.100 -0.306 0.000 0.963 62 R CB -0.199 29.880 30.300 -0.370 0.000 0.858 62 R HN 0.192 nan 8.270 nan 0.000 0.435 63 E N 0.533 120.427 120.200 -0.511 0.000 2.051 63 E HA -0.215 4.137 4.350 0.003 0.000 0.192 63 E C 1.644 178.098 176.600 -0.243 0.000 0.991 63 E CA 1.527 57.668 56.400 -0.431 0.000 0.799 63 E CB 0.038 29.464 29.700 -0.456 0.000 0.748 63 E HN 0.460 nan 8.360 nan 0.000 0.449 64 E N 0.463 120.546 120.200 -0.194 0.000 2.118 64 E HA -0.241 4.110 4.350 0.003 0.000 0.195 64 E C 2.107 178.623 176.600 -0.140 0.000 0.992 64 E CA 1.206 57.523 56.400 -0.139 0.000 0.804 64 E CB -0.090 29.546 29.700 -0.106 0.000 0.741 64 E HN 0.183 nan 8.360 nan 0.000 0.458 65 K N 0.951 121.261 120.400 -0.149 0.000 2.062 65 K HA -0.108 4.213 4.320 0.003 0.000 0.205 65 K C 2.094 178.609 176.600 -0.142 0.000 1.051 65 K CA 0.931 57.139 56.287 -0.132 0.000 0.941 65 K CB 0.089 32.514 32.500 -0.126 0.000 0.719 65 K HN -0.059 nan 8.250 nan 0.000 0.440 66 V N 1.735 121.549 119.914 -0.166 0.000 2.295 66 V HA -0.243 3.879 4.120 0.003 0.000 0.246 66 V C 2.296 178.290 176.094 -0.168 0.000 1.049 66 V CA 1.747 63.950 62.300 -0.162 0.000 1.024 66 V CB -0.299 31.421 31.823 -0.172 0.000 0.648 66 V HN 0.336 nan 8.190 nan 0.000 0.447 67 I N 0.500 120.965 120.570 -0.175 0.000 2.394 67 I HA -0.204 3.968 4.170 0.003 0.000 0.251 67 I C 2.468 178.468 176.117 -0.195 0.000 1.136 67 I CA 1.317 62.499 61.300 -0.197 0.000 1.425 67 I CB -0.483 37.399 38.000 -0.197 0.000 1.079 67 I HN 0.386 nan 8.210 nan 0.000 0.425 68 N N 1.438 120.045 118.700 -0.155 0.000 2.058 68 N HA -0.217 4.524 4.740 0.003 0.000 0.191 68 N C 1.719 177.157 175.510 -0.121 0.000 1.037 68 N CA 1.771 54.746 53.050 -0.126 0.000 0.848 68 N CB -0.080 38.347 38.487 -0.100 0.000 1.021 68 N HN 0.349 nan 8.380 nan 0.000 0.422 69 E N 0.104 120.229 120.200 -0.126 0.000 2.058 69 E HA -0.141 4.211 4.350 0.003 0.000 0.194 69 E C 2.157 178.662 176.600 -0.159 0.000 0.997 69 E CA 1.014 57.338 56.400 -0.127 0.000 0.801 69 E CB -0.155 29.467 29.700 -0.130 0.000 0.746 69 E HN 0.369 nan 8.360 nan 0.000 0.450 70 L N 0.692 121.795 121.223 -0.199 0.000 2.083 70 L HA -0.144 4.197 4.340 0.003 0.000 0.209 70 L C 2.753 179.532 176.870 -0.153 0.000 1.083 70 L CA 1.546 56.235 54.840 -0.252 0.000 0.752 70 L CB -0.823 41.076 42.059 -0.267 0.000 0.899 70 L HN 0.314 nan 8.230 nan 0.000 0.433 71 T N -4.039 110.432 114.554 -0.138 0.000 3.072 71 T HA -0.087 4.264 4.350 0.003 0.000 0.266 71 T C 1.438 176.178 174.700 0.066 0.000 1.127 71 T CA 0.577 62.666 62.100 -0.019 0.000 1.107 71 T CB -0.151 68.611 68.868 -0.176 0.000 0.910 71 T HN 0.374 nan 8.240 nan 0.000 0.513 72 E N 0.942 121.135 120.200 -0.011 0.000 2.285 72 E HA 0.050 4.402 4.350 0.003 0.000 0.194 72 E C 0.649 177.253 176.600 0.007 0.000 0.997 72 E CA 0.338 56.737 56.400 -0.002 0.000 0.845 72 E CB 0.119 29.800 29.700 -0.032 0.000 0.782 72 E HN 0.620 nan 8.360 nan 0.000 0.491 73 K N 1.023 121.418 120.400 -0.007 0.000 2.187 73 K HA 0.113 4.435 4.320 0.003 0.000 0.247 73 K C 0.240 176.868 176.600 0.047 0.000 1.019 73 K CA 0.332 56.620 56.287 0.001 0.000 0.893 73 K CB 0.467 32.941 32.500 -0.043 0.000 1.025 73 K HN -0.071 nan 8.250 nan 0.000 0.500 74 Q N -0.661 119.167 119.800 0.047 0.000 2.365 74 Q HA 0.315 4.656 4.340 0.003 0.000 0.269 74 Q C -0.179 175.856 176.000 0.057 0.000 1.061 74 Q CA -0.242 55.588 55.803 0.045 0.000 0.816 74 Q CB 2.064 30.820 28.738 0.029 0.000 1.325 74 Q HN 0.877 nan 8.270 nan 0.000 0.446 75 G N 2.296 111.122 108.800 0.043 0.000 2.225 75 G HA2 -0.240 3.722 3.960 0.003 0.000 0.264 75 G HA3 -0.240 3.722 3.960 0.003 0.000 0.264 75 G C -0.113 174.842 174.900 0.092 0.000 1.060 75 G CA 0.770 45.900 45.100 0.050 0.000 0.833 75 G HN 0.610 nan 8.290 nan 0.000 0.498 76 I N -3.188 117.453 120.570 0.119 0.000 2.797 76 I HA 0.870 5.042 4.170 0.003 0.000 0.307 76 I C -0.148 176.080 176.117 0.185 0.000 1.033 76 I CA -1.685 59.735 61.300 0.200 0.000 1.071 76 I CB 2.405 40.593 38.000 0.312 0.000 1.255 76 I HN -0.113 nan 8.210 nan 0.000 0.445 77 V N 5.097 125.153 119.914 0.237 0.000 2.357 77 V HA 0.393 4.515 4.120 0.003 0.000 0.284 77 V C -0.370 175.899 176.094 0.292 0.000 1.018 77 V CA -0.478 61.980 62.300 0.263 0.000 0.841 77 V CB 1.226 33.232 31.823 0.306 0.000 0.991 77 V HN 0.571 nan 8.190 nan 0.000 0.437 78 L N 5.394 126.808 121.223 0.319 0.000 2.296 78 L HA 0.861 5.203 4.340 0.003 0.000 0.286 78 L C 0.310 177.289 176.870 0.182 0.000 1.023 78 L CA -0.167 54.795 54.840 0.203 0.000 0.812 78 L CB 1.435 43.631 42.059 0.228 0.000 1.223 78 L HN 0.670 nan 8.230 nan 0.000 0.421 79 A N 3.583 126.446 122.820 0.073 0.000 2.280 79 A HA 0.610 4.932 4.320 0.003 0.000 0.320 79 A C 0.314 177.944 177.584 0.077 0.000 1.366 79 A CA -0.034 52.094 52.037 0.152 0.000 0.938 79 A CB -0.182 18.985 19.000 0.277 0.000 1.157 79 A HN 0.820 nan 8.150 nan 0.000 0.536 80 T N 0.530 115.134 114.554 0.084 0.000 2.824 80 T HA 0.650 5.001 4.350 0.003 0.000 0.277 80 T C 0.704 175.461 174.700 0.096 0.000 0.975 80 T CA 0.004 62.139 62.100 0.058 0.000 0.966 80 T CB 1.179 70.075 68.868 0.047 0.000 1.054 80 T HN 0.904 nan 8.240 nan 0.000 0.533 81 G N -1.117 107.748 108.800 0.109 0.000 2.502 81 G HA2 0.487 4.449 3.960 0.003 0.000 0.305 81 G HA3 0.487 4.449 3.960 0.003 0.000 0.305 81 G C 1.073 176.076 174.900 0.172 0.000 1.190 81 G CA -0.528 44.661 45.100 0.148 0.000 0.933 81 G HN 0.976 nan 8.290 nan 0.000 0.503 82 G N -0.229 108.678 108.800 0.178 0.000 2.442 82 G HA2 0.021 3.983 3.960 0.003 0.000 0.219 82 G HA3 0.021 3.983 3.960 0.003 0.000 0.219 82 G C 1.440 176.486 174.900 0.242 0.000 1.141 82 G CA 1.325 46.555 45.100 0.217 0.000 0.763 82 G HN 1.003 nan 8.290 nan 0.000 0.554 83 G N -0.154 108.765 108.800 0.200 0.000 3.088 83 G HA2 0.229 4.191 3.960 0.003 0.000 0.217 83 G HA3 0.229 4.191 3.960 0.003 0.000 0.217 83 G C 1.666 176.653 174.900 0.145 0.000 1.159 83 G CA 0.825 46.025 45.100 0.166 0.000 0.760 83 G HN 0.335 nan 8.290 nan 0.000 0.550 84 S N 0.497 116.286 115.700 0.148 0.000 2.400 84 S HA -0.162 4.309 4.470 0.003 0.000 0.232 84 S C 2.526 177.153 174.600 0.044 0.000 1.025 84 S CA 1.470 59.723 58.200 0.089 0.000 0.993 84 S CB -0.162 63.079 63.200 0.069 0.000 0.808 84 S HN 0.549 nan 8.310 nan 0.000 0.478 85 V N -0.359 119.581 119.914 0.043 0.000 3.380 85 V HA 0.133 4.254 4.120 0.003 0.000 0.268 85 V C 1.567 177.619 176.094 -0.070 0.000 1.168 85 V CA 0.857 63.137 62.300 -0.032 0.000 1.156 85 V CB -0.703 31.055 31.823 -0.109 0.000 0.785 85 V HN 0.284 nan 8.190 nan 0.000 0.487 86 K N 1.339 121.717 120.400 -0.036 0.000 2.209 86 K HA -0.001 4.321 4.320 0.003 0.000 0.204 86 K C 1.341 177.927 176.600 -0.023 0.000 1.048 86 K CA 1.187 57.454 56.287 -0.033 0.000 0.940 86 K CB -0.102 32.405 32.500 0.011 0.000 0.729 86 K HN 0.530 nan 8.250 nan 0.000 0.451 87 S N 0.992 116.683 115.700 -0.014 0.000 2.448 87 S HA 0.091 4.563 4.470 0.003 0.000 0.279 87 S C 0.922 175.504 174.600 -0.030 0.000 1.195 87 S CA -0.508 57.681 58.200 -0.019 0.000 1.051 87 S CB 1.020 64.207 63.200 -0.021 0.000 0.948 87 S HN 0.219 nan 8.310 nan 0.000 0.493 88 R N 3.670 124.153 120.500 -0.028 0.000 2.127 88 R HA -0.094 4.248 4.340 0.003 0.000 0.238 88 R C 1.542 177.826 176.300 -0.027 0.000 1.134 88 R CA 1.567 57.650 56.100 -0.028 0.000 0.975 88 R CB -0.121 30.165 30.300 -0.024 0.000 0.865 88 R HN 0.659 nan 8.270 nan 0.000 0.447 89 E N -0.021 120.162 120.200 -0.029 0.000 2.038 89 E HA -0.159 4.193 4.350 0.003 0.000 0.195 89 E C 1.986 178.561 176.600 -0.042 0.000 1.000 89 E CA 1.996 58.377 56.400 -0.033 0.000 0.803 89 E CB -0.560 29.117 29.700 -0.038 0.000 0.750 89 E HN 0.360 nan 8.360 nan 0.000 0.448 90 T N 1.267 115.790 114.554 -0.052 0.000 2.720 90 T HA -0.158 4.193 4.350 0.003 0.000 0.268 90 T C 1.987 176.654 174.700 -0.056 0.000 1.037 90 T CA 1.367 63.425 62.100 -0.070 0.000 1.144 90 T CB -0.150 68.676 68.868 -0.069 0.000 0.864 90 T HN 0.140 nan 8.240 nan 0.000 0.444 91 R N 0.836 121.315 120.500 -0.035 0.000 2.083 91 R HA -0.088 4.253 4.340 0.003 0.000 0.237 91 R C 2.323 178.622 176.300 -0.002 0.000 1.137 91 R CA 1.867 57.956 56.100 -0.018 0.000 0.951 91 R CB -0.295 29.991 30.300 -0.024 0.000 0.851 91 R HN 0.428 nan 8.270 nan 0.000 0.434 92 N N -0.206 118.489 118.700 -0.007 0.000 2.270 92 N HA -0.061 4.681 4.740 0.003 0.000 0.181 92 N C 1.622 177.140 175.510 0.013 0.000 1.016 92 N CA 0.753 53.806 53.050 0.006 0.000 0.870 92 N CB 0.046 38.533 38.487 -0.001 0.000 0.979 92 N HN 0.119 nan 8.380 nan 0.000 0.431 93 R N 0.447 120.939 120.500 -0.012 0.000 2.066 93 R HA -0.001 4.340 4.340 0.003 0.000 0.232 93 R C 1.974 178.279 176.300 0.009 0.000 1.131 93 R CA 0.883 56.971 56.100 -0.019 0.000 0.955 93 R CB -0.531 29.727 30.300 -0.071 0.000 0.851 93 R HN 0.249 nan 8.270 nan 0.000 0.432 94 L N 0.234 121.437 121.223 -0.034 0.000 2.012 94 L HA -0.206 4.135 4.340 0.003 0.000 0.210 94 L C 2.437 179.485 176.870 0.297 0.000 1.073 94 L CA 1.388 56.251 54.840 0.040 0.000 0.748 94 L CB -0.480 41.577 42.059 -0.003 0.000 0.891 94 L HN 0.155 nan 8.230 nan 0.000 0.431 95 S N -0.148 115.648 115.700 0.160 0.000 2.399 95 S HA -0.147 4.324 4.470 0.003 0.000 0.231 95 S C 2.039 176.713 174.600 0.124 0.000 1.022 95 S CA 1.202 59.484 58.200 0.136 0.000 0.983 95 S CB -0.254 62.993 63.200 0.078 0.000 0.803 95 S HN 0.511 nan 8.310 nan 0.000 0.480 96 A N 1.076 123.967 122.820 0.117 0.000 2.072 96 A HA 0.129 4.450 4.320 0.003 0.000 0.216 96 A C 1.840 179.495 177.584 0.118 0.000 1.156 96 A CA 0.480 52.572 52.037 0.092 0.000 0.701 96 A CB -0.046 18.991 19.000 0.061 0.000 0.816 96 A HN 0.395 nan 8.150 nan 0.000 0.458 97 R N -1.056 119.581 120.500 0.228 0.000 2.577 97 R HA 0.400 4.742 4.340 0.003 0.000 0.344 97 R C 0.392 176.771 176.300 0.132 0.000 1.037 97 R CA 0.463 56.713 56.100 0.249 0.000 1.102 97 R CB 0.810 31.306 30.300 0.327 0.000 1.313 97 R HN 0.439 nan 8.270 nan 0.000 0.561 98 G N -0.516 108.268 108.800 -0.027 0.000 2.322 98 G HA2 0.167 4.128 3.960 0.003 0.000 0.295 98 G HA3 0.167 4.128 3.960 0.003 0.000 0.295 98 G C -1.574 173.168 174.900 -0.262 0.000 1.369 98 G CA -0.805 44.013 45.100 -0.469 0.000 0.821 98 G HN -0.099 nan 8.290 nan 0.000 0.536 99 V N 0.644 120.385 119.914 -0.288 0.000 2.432 99 V HA 0.393 4.514 4.120 0.003 0.000 0.271 99 V C 0.474 176.541 176.094 -0.044 0.000 1.046 99 V CA -0.487 61.749 62.300 -0.107 0.000 0.945 99 V CB 1.087 32.861 31.823 -0.082 0.000 0.992 99 V HN 0.571 nan 8.190 nan 0.000 0.471 100 V N 6.446 126.401 119.914 0.068 0.000 2.432 100 V HA 0.278 4.400 4.120 0.003 0.000 0.271 100 V C 0.116 176.290 176.094 0.134 0.000 1.046 100 V CA -0.310 62.082 62.300 0.153 0.000 0.945 100 V CB 1.494 33.424 31.823 0.179 0.000 0.992 100 V HN 0.607 nan 8.190 nan 0.000 0.471 101 V N 6.108 126.111 119.914 0.148 0.000 2.357 101 V HA 0.316 4.438 4.120 0.003 0.000 0.284 101 V C -0.523 175.687 176.094 0.194 0.000 1.018 101 V CA -0.702 61.680 62.300 0.136 0.000 0.841 101 V CB 1.380 33.257 31.823 0.090 0.000 0.991 101 V HN 0.803 nan 8.190 nan 0.000 0.437 102 Y N 5.876 126.195 120.300 0.031 0.000 2.350 102 Y HA 0.536 5.088 4.550 0.002 0.000 0.340 102 Y C -0.104 175.771 175.900 -0.041 0.000 1.006 102 Y CA -1.031 57.066 58.100 -0.005 0.000 1.166 102 Y CB 1.029 39.510 38.460 0.034 0.000 1.168 102 Y HN 0.514 nan 8.280 nan 0.000 0.502 103 L N 7.435 128.645 121.223 -0.022 0.000 2.358 103 L HA 0.209 4.550 4.340 0.003 0.000 0.274 103 L C 0.074 176.666 176.870 -0.464 0.000 1.136 103 L CA -0.114 54.597 54.840 -0.216 0.000 0.970 103 L CB 0.412 42.423 42.059 -0.079 0.000 1.314 103 L HN 0.683 nan 8.230 nan 0.000 0.427 104 E N 2.369 122.086 120.200 -0.806 0.000 2.328 104 E HA 0.102 4.453 4.350 0.003 0.000 0.265 104 E C -0.732 175.696 176.600 -0.287 0.000 1.057 104 E CA 0.114 56.078 56.400 -0.725 0.000 0.916 104 E CB 0.610 29.931 29.700 -0.631 0.000 0.993 104 E HN 0.386 nan 8.360 nan 0.000 0.446 105 T N 3.434 117.896 114.554 -0.154 0.000 2.861 105 T HA 0.247 4.598 4.350 0.003 0.000 0.287 105 T C -0.267 174.418 174.700 -0.026 0.000 1.003 105 T CA -0.899 61.155 62.100 -0.075 0.000 0.977 105 T CB 1.524 70.362 68.868 -0.051 0.000 0.996 105 T HN 0.579 nan 8.240 nan 0.000 0.448 106 T N 0.328 114.868 114.554 -0.023 0.000 2.898 106 T HA 0.347 4.699 4.350 0.003 0.000 0.301 106 T C 1.611 176.316 174.700 0.008 0.000 1.049 106 T CA -0.659 61.438 62.100 -0.004 0.000 1.095 106 T CB 0.249 69.112 68.868 -0.009 0.000 0.976 106 T HN 0.492 nan 8.240 nan 0.000 0.539 107 I N 1.430 122.010 120.570 0.017 0.000 2.361 107 I HA -0.175 3.997 4.170 0.003 0.000 0.251 107 I C 2.819 178.943 176.117 0.010 0.000 1.133 107 I CA 1.728 63.040 61.300 0.019 0.000 1.413 107 I CB -0.473 37.540 38.000 0.022 0.000 1.073 107 I HN 0.898 nan 8.210 nan 0.000 0.424 108 E N 1.195 121.398 120.200 0.005 0.000 2.051 108 E HA -0.249 4.103 4.350 0.003 0.000 0.192 108 E C 1.888 178.487 176.600 -0.001 0.000 0.991 108 E CA 0.935 57.336 56.400 0.001 0.000 0.799 108 E CB -0.261 29.438 29.700 -0.002 0.000 0.748 108 E HN 0.305 nan 8.360 nan 0.000 0.449 109 K N 0.998 121.396 120.400 -0.003 0.000 2.057 109 K HA -0.099 4.223 4.320 0.003 0.000 0.206 109 K C 2.225 178.824 176.600 -0.001 0.000 1.050 109 K CA 1.382 57.665 56.287 -0.005 0.000 0.935 109 K CB -0.317 32.175 32.500 -0.012 0.000 0.715 109 K HN 0.337 nan 8.250 nan 0.000 0.439 110 Q N 0.601 120.404 119.800 0.005 0.000 2.050 110 Q HA -0.082 4.259 4.340 0.003 0.000 0.202 110 Q C 2.247 178.252 176.000 0.008 0.000 0.980 110 Q CA 1.076 56.886 55.803 0.011 0.000 0.840 110 Q CB -0.174 28.577 28.738 0.022 0.000 0.898 110 Q HN 0.214 nan 8.270 nan 0.000 0.424 111 L N 0.371 121.598 121.223 0.006 0.000 2.012 111 L HA -0.121 4.220 4.340 0.003 0.000 0.210 111 L C 1.176 178.046 176.870 0.000 0.000 1.073 111 L CA 0.545 55.386 54.840 0.002 0.000 0.748 111 L CB -0.443 41.617 42.059 0.001 0.000 0.891 111 L HN 0.191 nan 8.230 nan 0.000 0.431 129 P HA -0.122 nan 4.420 nan 0.000 0.223 129 P C 1.158 178.453 177.300 -0.008 0.000 1.144 129 P CA 0.764 63.857 63.100 -0.011 0.000 0.783 129 P CB 0.650 32.343 31.700 -0.013 0.000 0.771 130 R N 0.285 120.783 120.500 -0.004 0.000 2.119 130 R HA -0.153 4.188 4.340 0.003 0.000 0.246 130 R C 2.176 178.477 176.300 0.001 0.000 1.146 130 R CA 1.300 57.400 56.100 0.000 0.000 0.962 130 R CB -0.309 29.992 30.300 0.001 0.000 0.863 130 R HN 0.248 nan 8.270 nan 0.000 0.442 131 E N 0.169 120.368 120.200 -0.002 0.000 2.209 131 E HA -0.144 4.208 4.350 0.003 0.000 0.196 131 E C 2.086 178.683 176.600 -0.005 0.000 0.993 131 E CA 0.885 57.283 56.400 -0.003 0.000 0.819 131 E CB -0.195 29.502 29.700 -0.006 0.000 0.745 131 E HN 0.185 nan 8.360 nan 0.000 0.477 132 V N 1.384 121.293 119.914 -0.009 0.000 2.343 132 V HA -0.222 3.899 4.120 0.003 0.000 0.247 132 V C 2.399 178.490 176.094 -0.005 0.000 1.051 132 V CA 1.358 63.649 62.300 -0.014 0.000 1.036 132 V CB -0.439 31.371 31.823 -0.022 0.000 0.654 132 V HN 0.219 nan 8.190 nan 0.000 0.451 133 L N -0.719 120.506 121.223 0.003 0.000 2.240 133 L HA -0.039 4.303 4.340 0.003 0.000 0.211 133 L C 2.593 179.478 176.870 0.025 0.000 1.106 133 L CA 0.889 55.739 54.840 0.017 0.000 0.793 133 L CB -0.590 41.481 42.059 0.021 0.000 0.927 133 L HN 0.339 nan 8.230 nan 0.000 0.446 134 E N 0.828 121.038 120.200 0.017 0.000 2.072 134 E HA -0.184 4.168 4.350 0.003 0.000 0.191 134 E C 2.337 178.948 176.600 0.018 0.000 0.985 134 E CA 1.399 57.811 56.400 0.020 0.000 0.801 134 E CB -0.049 29.659 29.700 0.013 0.000 0.750 134 E HN 0.467 nan 8.360 nan 0.000 0.452 135 A N 1.118 123.943 122.820 0.008 0.000 1.930 135 A HA -0.136 4.185 4.320 0.003 0.000 0.217 135 A C 2.206 179.792 177.584 0.004 0.000 1.175 135 A CA 0.882 52.921 52.037 0.002 0.000 0.627 135 A CB -0.447 18.549 19.000 -0.006 0.000 0.815 135 A HN 0.144 nan 8.150 nan 0.000 0.443 136 L N -0.431 120.798 121.223 0.010 0.000 2.056 136 L HA -0.043 4.298 4.340 0.003 0.000 0.207 136 L C 2.834 179.725 176.870 0.035 0.000 1.078 136 L CA 1.867 56.718 54.840 0.017 0.000 0.749 136 L CB -0.716 41.359 42.059 0.028 0.000 0.901 136 L HN 0.366 nan 8.230 nan 0.000 0.433 137 A N -0.695 122.158 122.820 0.055 0.000 1.933 137 A HA -0.203 4.119 4.320 0.003 0.000 0.218 137 A C 2.035 179.649 177.584 0.050 0.000 1.175 137 A CA 1.748 53.835 52.037 0.084 0.000 0.628 137 A CB -0.663 18.390 19.000 0.089 0.000 0.814 137 A HN 0.537 nan 8.150 nan 0.000 0.444 138 N N -0.277 118.439 118.700 0.027 0.000 2.289 138 N HA -0.152 4.589 4.740 0.003 0.000 0.184 138 N C 1.669 177.172 175.510 -0.011 0.000 1.016 138 N CA 1.490 54.547 53.050 0.012 0.000 0.872 138 N CB -0.230 38.261 38.487 0.007 0.000 0.973 138 N HN 0.838 nan 8.380 nan 0.000 0.433 139 E N 0.549 120.735 120.200 -0.024 0.000 2.075 139 E HA 0.005 4.356 4.350 0.003 0.000 0.190 139 E C 1.477 178.010 176.600 -0.112 0.000 0.969 139 E CA 0.391 56.759 56.400 -0.054 0.000 0.815 139 E CB 0.217 29.890 29.700 -0.047 0.000 0.776 139 E HN 0.037 nan 8.360 nan 0.000 0.457 140 R N 0.719 121.136 120.500 -0.139 0.000 2.127 140 R HA 0.089 4.430 4.340 0.003 0.000 0.217 140 R C 2.035 178.050 176.300 -0.475 0.000 1.074 140 R CA 0.938 56.818 56.100 -0.367 0.000 0.991 140 R CB -0.243 29.843 30.300 -0.358 0.000 0.895 140 R HN 0.180 nan 8.270 nan 0.000 0.450 141 N N 0.395 119.036 118.700 -0.099 0.000 2.094 141 N HA -0.115 4.627 4.740 0.003 0.000 0.191 141 N C -1.200 174.281 175.510 -0.050 0.000 1.023 141 N CA 1.410 54.502 53.050 0.069 0.000 0.857 141 N CB -1.262 37.325 38.487 0.166 0.000 1.013 141 N HN 0.160 nan 8.380 nan 0.000 0.426 142 P HA -0.011 nan 4.420 nan 0.000 0.221 142 P C 1.423 178.642 177.300 -0.135 0.000 1.150 142 P CA 0.741 63.798 63.100 -0.072 0.000 0.800 142 P CB 0.075 31.741 31.700 -0.056 0.000 0.787 143 L N -2.709 118.360 121.223 -0.255 0.000 2.072 143 L HA -0.135 4.206 4.340 0.003 0.000 0.205 143 L C 2.391 179.081 176.870 -0.299 0.000 1.079 143 L CA 1.437 56.104 54.840 -0.287 0.000 0.752 143 L CB -1.022 40.815 42.059 -0.371 0.000 0.906 143 L HN 0.016 nan 8.230 nan 0.000 0.436 144 Y N 0.613 120.725 120.300 -0.313 0.000 2.145 144 Y HA -0.224 4.327 4.550 0.002 0.000 0.286 144 Y C 2.651 178.241 175.900 -0.517 0.000 1.145 144 Y CA 0.962 58.691 58.100 -0.619 0.000 1.148 144 Y CB -0.180 37.425 38.460 -1.425 0.000 0.981 144 Y HN 0.186 nan 8.280 nan 0.000 0.507 145 E N 0.446 120.527 120.200 -0.198 0.000 2.110 145 E HA -0.248 4.104 4.350 0.003 0.000 0.193 145 E C 1.993 178.600 176.600 0.011 0.000 0.988 145 E CA 1.420 57.821 56.400 0.002 0.000 0.804 145 E CB -0.242 29.503 29.700 0.076 0.000 0.745 145 E HN 0.685 nan 8.360 nan 0.000 0.458 146 E N 1.591 121.775 120.200 -0.027 0.000 2.110 146 E HA -0.203 4.149 4.350 0.003 0.000 0.193 146 E C 2.066 178.671 176.600 0.009 0.000 0.988 146 E CA 1.554 57.948 56.400 -0.009 0.000 0.804 146 E CB -0.498 29.184 29.700 -0.029 0.000 0.745 146 E HN 0.524 nan 8.360 nan 0.000 0.458 147 I N -1.939 118.637 120.570 0.009 0.000 3.956 147 I HA 0.405 4.576 4.170 0.003 0.000 0.333 147 I C 0.772 176.933 176.117 0.072 0.000 1.302 147 I CA -0.536 60.788 61.300 0.040 0.000 1.122 147 I CB 0.353 38.379 38.000 0.044 0.000 1.013 147 I HN 0.023 nan 8.210 nan 0.000 0.405 148 A N 1.805 124.675 122.820 0.083 0.000 2.492 148 A HA 0.136 4.458 4.320 0.003 0.000 0.254 148 A C 0.513 178.162 177.584 0.109 0.000 1.091 148 A CA -0.041 52.077 52.037 0.134 0.000 0.768 148 A CB 0.086 19.219 19.000 0.222 0.000 1.028 148 A HN 0.371 nan 8.150 nan 0.000 0.498 149 D N 0.932 121.393 120.400 0.101 0.000 2.338 149 D HA 0.162 4.804 4.640 0.003 0.000 0.208 149 D C -0.125 176.217 176.300 0.069 0.000 0.997 149 D CA 1.092 55.135 54.000 0.072 0.000 0.880 149 D CB 0.611 41.443 40.800 0.055 0.000 0.980 149 D HN 0.259 nan 8.370 nan 0.000 0.509 150 V N 0.378 120.344 119.914 0.086 0.000 2.851 150 V HA 0.306 4.427 4.120 0.003 0.000 0.307 150 V C -0.545 175.604 176.094 0.093 0.000 1.129 150 V CA -0.628 61.715 62.300 0.071 0.000 0.932 150 V CB 2.501 34.353 31.823 0.049 0.000 1.024 150 V HN -0.182 nan 8.190 nan 0.000 0.426 151 T N 5.752 120.342 114.554 0.061 0.000 2.812 151 T HA 0.747 5.099 4.350 0.003 0.000 0.282 151 T C -0.366 174.299 174.700 -0.059 0.000 0.990 151 T CA -0.138 61.971 62.100 0.015 0.000 0.960 151 T CB 1.119 70.014 68.868 0.045 0.000 0.948 151 T HN 0.395 nan 8.240 nan 0.000 0.438 159 A N 2.396 125.187 122.820 -0.048 0.000 1.873 159 A HA 0.076 4.397 4.320 0.003 0.000 0.215 159 A C 1.947 179.494 177.584 -0.062 0.000 1.186 159 A CA 2.178 54.181 52.037 -0.056 0.000 0.616 159 A CB -0.949 18.014 19.000 -0.062 0.000 0.823 159 A HN 0.574 nan 8.150 nan 0.000 0.442 160 K N -0.004 120.361 120.400 -0.059 0.000 2.074 160 K HA -0.103 4.219 4.320 0.003 0.000 0.209 160 K C 1.688 178.244 176.600 -0.074 0.000 1.048 160 K CA 1.505 57.756 56.287 -0.060 0.000 0.926 160 K CB -1.064 31.407 32.500 -0.048 0.000 0.713 160 K HN 0.278 nan 8.250 nan 0.000 0.444 161 V N 0.465 120.337 119.914 -0.070 0.000 2.295 161 V HA -0.222 3.899 4.120 0.003 0.000 0.246 161 V C 2.205 178.237 176.094 -0.103 0.000 1.049 161 V CA 1.582 63.832 62.300 -0.084 0.000 1.024 161 V CB -0.439 31.347 31.823 -0.063 0.000 0.648 161 V HN 0.072 nan 8.190 nan 0.000 0.447 162 V N 0.376 120.240 119.914 -0.083 0.000 2.295 162 V HA -0.249 3.872 4.120 0.003 0.000 0.246 162 V C 2.719 178.760 176.094 -0.089 0.000 1.049 162 V CA 2.006 64.257 62.300 -0.081 0.000 1.024 162 V CB -1.196 30.589 31.823 -0.064 0.000 0.648 162 V HN 0.559 nan 8.190 nan 0.000 0.447 163 A N 0.157 122.927 122.820 -0.083 0.000 1.978 163 A HA -0.223 4.099 4.320 0.003 0.000 0.220 163 A C 2.062 179.581 177.584 -0.109 0.000 1.170 163 A CA 1.962 53.954 52.037 -0.076 0.000 0.636 163 A CB -0.567 18.393 19.000 -0.066 0.000 0.810 163 A HN 0.611 nan 8.150 nan 0.000 0.448 164 N N -0.448 118.148 118.700 -0.174 0.000 2.333 164 N HA -0.086 4.656 4.740 0.003 0.000 0.178 164 N C 1.877 177.063 175.510 -0.540 0.000 1.018 164 N CA 1.134 53.977 53.050 -0.346 0.000 0.882 164 N CB -0.291 37.976 38.487 -0.366 0.000 0.984 164 N HN 0.663 nan 8.380 nan 0.000 0.434 165 Q N 0.623 120.232 119.800 -0.318 0.000 2.079 165 Q HA 0.007 4.348 4.340 0.003 0.000 0.200 165 Q C 2.108 178.046 176.000 -0.103 0.000 0.974 165 Q CA 0.866 56.543 55.803 -0.211 0.000 0.840 165 Q CB 0.005 28.672 28.738 -0.118 0.000 0.898 165 Q HN 0.374 nan 8.270 nan 0.000 0.430 166 I N 0.618 121.140 120.570 -0.081 0.000 2.179 166 I HA -0.296 3.876 4.170 0.003 0.000 0.242 166 I C 2.247 178.365 176.117 0.002 0.000 1.088 166 I CA 1.179 62.463 61.300 -0.026 0.000 1.357 166 I CB -0.267 37.722 38.000 -0.019 0.000 1.051 166 I HN 0.193 nan 8.210 nan 0.000 0.409 167 I N 0.128 120.695 120.570 -0.006 0.000 2.163 167 I HA -0.348 3.823 4.170 0.003 0.000 0.243 167 I C 2.442 178.657 176.117 0.164 0.000 1.085 167 I CA 1.723 63.063 61.300 0.067 0.000 1.347 167 I CB -0.672 37.379 38.000 0.085 0.000 1.044 167 I HN 0.303 nan 8.210 nan 0.000 0.408 168 H N -0.562 118.505 119.070 -0.005 0.000 2.457 168 H HA -0.146 4.412 4.556 0.003 0.000 0.294 168 H C 2.199 177.525 175.328 -0.003 0.000 1.064 168 H CA 0.990 57.035 56.048 -0.005 0.000 1.330 168 H CB 0.100 29.858 29.762 -0.006 0.000 1.395 168 H HN 0.323 nan 8.280 nan 0.000 0.541 169 M N 0.481 120.151 119.600 0.117 0.000 2.388 169 M HA -0.005 4.477 4.480 0.003 0.000 0.265 169 M C 1.236 177.563 176.300 0.045 0.000 1.088 169 M CA 0.937 56.275 55.300 0.063 0.000 1.134 169 M CB 0.457 33.079 32.600 0.036 0.000 1.384 169 M HN 0.160 nan 8.290 nan 0.000 0.447 170 L N -0.121 121.129 121.223 0.044 0.000 2.592 170 L HA 0.110 4.451 4.340 0.003 0.000 0.227 170 L C 0.357 177.242 176.870 0.025 0.000 1.127 170 L CA -0.289 54.568 54.840 0.027 0.000 0.884 170 L CB -0.367 41.704 42.059 0.019 0.000 1.065 170 L HN 0.251 nan 8.230 nan 0.000 0.457 171 E N 0.000 120.220 120.200 0.034 0.000 2.725 171 E HA 0.000 4.352 4.350 0.003 0.000 0.291 171 E CA 0.000 56.411 56.400 0.018 0.000 0.976 171 E CB 0.000 29.705 29.700 0.008 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440