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 1t3m_1_C DATA FIRST_RESID 2 DATA SEQUENCE KAVIAIHGGA GAISRAQMSL QQELRYIEAL SAIVETGQKM LEAGESALDV DATA SEQUENCE VTEAVRLLEE CPLFNAGIGA VFTRDETHEL DACVMDGNTL KAGAVAGVSH DATA SEQUENCE LRNPVLAARL VMEQSPHVMM IGEGAENFAF ARGMERVSPE IFSTSLRYEQ DATA SEQUENCE LLAARK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 A N 2.017 124.837 122.820 0.000 0.000 2.371 3 A HA 0.708 5.054 4.320 0.043 0.000 0.257 3 A C -0.287 177.297 177.584 -0.000 0.000 1.089 3 A CA -0.426 51.611 52.037 -0.000 0.000 0.794 3 A CB 1.263 20.262 19.000 -0.001 0.000 1.029 3 A HN 0.779 nan 8.150 nan 0.000 0.488 4 V N 2.729 122.643 119.914 -0.001 0.000 3.167 4 V HA 0.649 4.795 4.120 0.043 0.000 0.293 4 V C -1.456 174.636 176.094 -0.002 0.000 1.379 4 V CA -0.549 61.750 62.300 -0.001 0.000 1.019 4 V CB 1.920 33.744 31.823 0.000 0.000 1.115 4 V HN 1.077 nan 8.190 nan 0.000 0.442 5 I N 4.600 125.168 120.570 -0.003 0.000 2.730 5 I HA 0.948 5.144 4.170 0.043 0.000 0.298 5 I C -0.510 175.604 176.117 -0.005 0.000 1.089 5 I CA -0.308 60.988 61.300 -0.007 0.000 1.041 5 I CB 2.004 39.997 38.000 -0.012 0.000 1.235 5 I HN 1.025 nan 8.210 nan 0.000 0.423 6 A N 7.728 130.544 122.820 -0.006 0.000 2.435 6 A HA 0.849 5.195 4.320 0.043 0.000 0.304 6 A C -1.091 176.484 177.584 -0.016 0.000 1.064 6 A CA -0.626 51.410 52.037 -0.001 0.000 0.727 6 A CB 1.482 20.490 19.000 0.013 0.000 1.284 6 A HN 0.771 nan 8.150 nan 0.000 0.415 7 I N -0.840 119.715 120.570 -0.024 0.000 2.934 7 I HA 0.921 5.117 4.170 0.043 0.000 0.306 7 I C -0.724 175.376 176.117 -0.029 0.000 1.110 7 I CA -0.997 60.254 61.300 -0.082 0.000 1.019 7 I CB 2.448 40.369 38.000 -0.132 0.000 1.227 7 I HN 0.962 nan 8.210 nan 0.000 0.434 8 H N 0.752 119.753 119.070 -0.114 0.000 2.980 8 H HA 0.752 5.333 4.556 0.041 0.000 0.367 8 H C -0.440 174.763 175.328 -0.209 0.000 1.206 8 H CA -0.779 55.199 56.048 -0.116 0.000 1.126 8 H CB 1.857 31.580 29.762 -0.065 0.000 1.838 8 H HN 0.794 nan 8.280 nan 0.000 0.552 9 G N -0.048 108.745 108.800 -0.012 0.000 3.651 9 G HA2 0.541 4.527 3.960 0.043 0.000 0.279 9 G HA3 0.541 4.527 3.960 0.043 0.000 0.279 9 G C 0.156 175.206 174.900 0.250 0.000 1.024 9 G CA -0.167 44.868 45.100 -0.108 0.000 0.813 9 G HN 1.266 nan 8.290 nan 0.000 0.518 10 G N -1.049 107.951 108.800 0.332 0.000 2.770 10 G HA2 0.486 4.472 3.960 0.043 0.000 0.686 10 G HA3 0.486 4.472 3.960 0.043 0.000 0.686 10 G C -0.392 174.537 174.900 0.049 0.000 1.180 10 G CA -0.316 44.888 45.100 0.173 0.000 0.767 10 G HN 1.252 nan 8.290 nan 0.000 0.646 11 A N 0.403 123.208 122.820 -0.025 0.000 2.340 11 A HA 1.116 5.462 4.320 0.043 0.000 0.331 11 A C 1.411 178.980 177.584 -0.024 0.000 1.140 11 A CA 1.193 53.206 52.037 -0.040 0.000 0.801 11 A CB 1.471 20.422 19.000 -0.081 0.000 1.234 11 A HN 2.940 nan 8.150 nan 0.000 0.469 12 G N 0.063 108.849 108.800 -0.024 0.000 2.397 12 G HA2 0.084 4.070 3.960 0.043 0.000 0.211 12 G HA3 0.084 4.070 3.960 0.043 0.000 0.211 12 G C 0.895 175.787 174.900 -0.014 0.000 1.077 12 G CA 0.497 45.587 45.100 -0.017 0.000 0.649 12 G HN 2.111 nan 8.290 nan 0.000 0.511 13 A N 0.481 123.294 122.820 -0.012 0.000 2.797 13 A HA 0.745 5.091 4.320 0.043 0.000 0.287 13 A C 0.291 177.853 177.584 -0.036 0.000 1.369 13 A CA 0.198 52.227 52.037 -0.012 0.000 0.968 13 A CB -0.488 18.515 19.000 0.006 0.000 1.069 13 A HN 0.675 nan 8.150 nan 0.000 0.571 14 I N -0.231 120.313 120.570 -0.043 0.000 2.499 14 I HA 0.395 4.591 4.170 0.043 0.000 0.288 14 I C -0.202 175.892 176.117 -0.039 0.000 1.048 14 I CA -0.433 60.830 61.300 -0.061 0.000 1.062 14 I CB 2.378 40.328 38.000 -0.083 0.000 1.238 14 I HN 0.062 nan 8.210 nan 0.000 0.426 15 S N 4.864 120.544 115.700 -0.033 0.000 2.779 15 S HA 0.364 4.860 4.470 0.043 0.000 0.293 15 S C 0.635 175.225 174.600 -0.016 0.000 1.150 15 S CA -0.734 57.454 58.200 -0.020 0.000 1.057 15 S CB 1.144 64.337 63.200 -0.013 0.000 1.021 15 S HN 0.730 nan 8.310 nan 0.000 0.485 16 R N 4.372 124.863 120.500 -0.014 0.000 2.117 16 R HA -0.066 4.300 4.340 0.043 0.000 0.243 16 R C 1.999 178.297 176.300 -0.003 0.000 1.143 16 R CA 2.487 58.582 56.100 -0.008 0.000 0.968 16 R CB -0.651 29.645 30.300 -0.005 0.000 0.863 16 R HN 0.727 nan 8.270 nan 0.000 0.444 17 A N -0.228 122.590 122.820 -0.003 0.000 2.015 17 A HA -0.136 4.210 4.320 0.043 0.000 0.219 17 A C 1.822 179.407 177.584 0.001 0.000 1.163 17 A CA 1.454 53.490 52.037 -0.001 0.000 0.646 17 A CB -0.211 18.788 19.000 -0.002 0.000 0.806 17 A HN 0.540 nan 8.150 nan 0.000 0.448 18 Q N -1.253 118.547 119.800 -0.000 0.000 2.319 18 Q HA 0.262 4.628 4.340 0.043 0.000 0.202 18 Q C 0.008 176.012 176.000 0.008 0.000 0.896 18 Q CA -0.189 55.616 55.803 0.003 0.000 0.942 18 Q CB 0.344 29.083 28.738 0.001 0.000 1.083 18 Q HN 0.506 nan 8.270 nan 0.000 0.510 19 M N 0.091 119.695 119.600 0.007 0.000 2.471 19 M HA 0.329 4.835 4.480 0.043 0.000 0.309 19 M C 0.218 176.532 176.300 0.022 0.000 1.186 19 M CA -0.307 55.002 55.300 0.016 0.000 1.008 19 M CB 1.683 34.287 32.600 0.007 0.000 1.551 19 M HN -0.056 nan 8.290 nan 0.000 0.477 20 S N 0.516 116.236 115.700 0.033 0.000 2.621 20 S HA 0.413 4.909 4.470 0.043 0.000 0.302 20 S C 0.466 175.089 174.600 0.038 0.000 1.093 20 S CA -0.825 57.393 58.200 0.031 0.000 1.017 20 S CB 1.596 64.813 63.200 0.028 0.000 1.077 20 S HN 0.668 nan 8.310 nan 0.000 0.517 21 L N 1.892 123.133 121.223 0.031 0.000 2.083 21 L HA -0.052 4.314 4.340 0.043 0.000 0.209 21 L C 2.562 179.455 176.870 0.039 0.000 1.083 21 L CA 1.921 56.781 54.840 0.033 0.000 0.752 21 L CB -1.163 40.911 42.059 0.025 0.000 0.899 21 L HN 0.920 nan 8.230 nan 0.000 0.433 22 Q N -1.075 118.744 119.800 0.032 0.000 2.084 22 Q HA -0.269 4.097 4.340 0.043 0.000 0.202 22 Q C 2.259 178.282 176.000 0.038 0.000 0.978 22 Q CA 2.035 57.854 55.803 0.027 0.000 0.844 22 Q CB -0.235 28.513 28.738 0.017 0.000 0.898 22 Q HN 0.615 nan 8.270 nan 0.000 0.426 23 Q N 0.728 120.564 119.800 0.059 0.000 2.030 23 Q HA -0.220 4.146 4.340 0.043 0.000 0.204 23 Q C 1.918 178.036 176.000 0.197 0.000 0.986 23 Q CA 1.725 57.595 55.803 0.110 0.000 0.843 23 Q CB 0.022 28.838 28.738 0.130 0.000 0.904 23 Q HN 0.385 nan 8.270 nan 0.000 0.420 24 E N 0.246 120.536 120.200 0.150 0.000 2.077 24 E HA -0.192 4.184 4.350 0.043 0.000 0.193 24 E C 1.999 178.690 176.600 0.151 0.000 0.989 24 E CA 1.054 57.549 56.400 0.159 0.000 0.800 24 E CB -0.143 29.607 29.700 0.083 0.000 0.746 24 E HN 0.290 nan 8.360 nan 0.000 0.452 25 L N 0.495 121.772 121.223 0.091 0.000 2.046 25 L HA -0.198 4.168 4.340 0.043 0.000 0.208 25 L C 2.551 179.451 176.870 0.050 0.000 1.077 25 L CA 1.207 56.086 54.840 0.065 0.000 0.747 25 L CB -0.355 41.727 42.059 0.038 0.000 0.896 25 L HN 0.050 nan 8.230 nan 0.000 0.432 26 R N -1.001 119.506 120.500 0.012 0.000 2.083 26 R HA -0.206 4.160 4.340 0.043 0.000 0.237 26 R C 2.301 178.534 176.300 -0.111 0.000 1.137 26 R CA 1.907 57.956 56.100 -0.085 0.000 0.951 26 R CB -0.530 29.652 30.300 -0.196 0.000 0.851 26 R HN 0.281 nan 8.270 nan 0.000 0.434 27 Y N 0.418 120.716 120.300 -0.003 0.000 2.181 27 Y HA -0.187 4.377 4.550 0.023 0.000 0.288 27 Y C 2.332 178.300 175.900 0.113 0.000 1.146 27 Y CA 0.926 59.054 58.100 0.048 0.000 1.164 27 Y CB -0.088 38.404 38.460 0.053 0.000 0.982 27 Y HN 0.010 nan 8.280 nan 0.000 0.515 28 I N 0.296 121.001 120.570 0.225 0.000 2.226 28 I HA -0.299 3.897 4.170 0.043 0.000 0.245 28 I C 2.386 178.573 176.117 0.115 0.000 1.100 28 I CA 1.719 63.111 61.300 0.154 0.000 1.374 28 I CB -1.066 36.997 38.000 0.106 0.000 1.057 28 I HN 0.403 nan 8.210 nan 0.000 0.413 29 E N 1.269 121.519 120.200 0.083 0.000 2.077 29 E HA -0.208 4.168 4.350 0.043 0.000 0.193 29 E C 2.290 178.931 176.600 0.069 0.000 0.989 29 E CA 1.481 57.914 56.400 0.055 0.000 0.800 29 E CB 0.093 29.808 29.700 0.024 0.000 0.746 29 E HN 0.427 nan 8.360 nan 0.000 0.452 30 A N 1.019 123.894 122.820 0.092 0.000 1.873 30 A HA -0.110 4.236 4.320 0.043 0.000 0.215 30 A C 2.217 179.905 177.584 0.173 0.000 1.186 30 A CA 1.094 53.216 52.037 0.141 0.000 0.616 30 A CB -0.646 18.469 19.000 0.193 0.000 0.823 30 A HN 0.303 nan 8.150 nan 0.000 0.442 31 L N -0.704 120.646 121.223 0.212 0.000 2.083 31 L HA -0.160 4.207 4.340 0.043 0.000 0.209 31 L C 2.877 179.789 176.870 0.070 0.000 1.083 31 L CA 1.419 56.338 54.840 0.131 0.000 0.752 31 L CB -0.467 41.681 42.059 0.149 0.000 0.899 31 L HN 0.464 nan 8.230 nan 0.000 0.433 32 S N -0.297 115.447 115.700 0.073 0.000 2.356 32 S HA -0.208 4.288 4.470 0.043 0.000 0.223 32 S C 2.154 176.775 174.600 0.034 0.000 1.032 32 S CA 1.386 59.614 58.200 0.047 0.000 1.005 32 S CB -0.140 63.087 63.200 0.045 0.000 0.867 32 S HN 0.452 nan 8.310 nan 0.000 0.449 33 A N 0.946 123.790 122.820 0.040 0.000 1.933 33 A HA 0.039 4.385 4.320 0.043 0.000 0.218 33 A C 2.109 179.706 177.584 0.021 0.000 1.175 33 A CA 1.378 53.432 52.037 0.028 0.000 0.628 33 A CB -0.647 18.371 19.000 0.031 0.000 0.814 33 A HN 0.624 nan 8.150 nan 0.000 0.444 34 I N -1.261 119.323 120.570 0.022 0.000 2.286 34 I HA -0.145 4.051 4.170 0.043 0.000 0.245 34 I C 2.370 178.481 176.117 -0.010 0.000 1.104 34 I CA 0.895 62.195 61.300 0.001 0.000 1.397 34 I CB -0.179 37.811 38.000 -0.016 0.000 1.072 34 I HN 0.220 nan 8.210 nan 0.000 0.417 35 V N 0.835 120.745 119.914 -0.007 0.000 2.427 35 V HA -0.289 3.857 4.120 0.043 0.000 0.248 35 V C 2.407 178.499 176.094 -0.002 0.000 1.051 35 V CA 2.182 64.476 62.300 -0.009 0.000 1.048 35 V CB -0.234 31.587 31.823 -0.003 0.000 0.666 35 V HN 0.458 nan 8.190 nan 0.000 0.456 36 E N -0.758 119.444 120.200 0.004 0.000 2.085 36 E HA -0.227 4.149 4.350 0.043 0.000 0.194 36 E C 2.162 178.764 176.600 0.002 0.000 0.994 36 E CA 1.907 58.310 56.400 0.005 0.000 0.801 36 E CB -0.195 29.511 29.700 0.010 0.000 0.743 36 E HN 0.640 nan 8.360 nan 0.000 0.453 37 T N -0.464 114.091 114.554 0.002 0.000 2.720 37 T HA -0.146 4.231 4.350 0.043 0.000 0.268 37 T C 1.622 176.320 174.700 -0.004 0.000 1.037 37 T CA 1.235 63.335 62.100 -0.000 0.000 1.144 37 T CB -0.516 68.352 68.868 -0.000 0.000 0.864 37 T HN 0.418 nan 8.240 nan 0.000 0.444 38 G N 0.535 109.330 108.800 -0.008 0.000 2.402 38 G HA2 -0.169 3.817 3.960 0.043 0.000 0.216 38 G HA3 -0.169 3.817 3.960 0.043 0.000 0.216 38 G C 1.506 176.402 174.900 -0.006 0.000 1.162 38 G CA 0.411 45.505 45.100 -0.010 0.000 0.777 38 G HN 0.465 nan 8.290 nan 0.000 0.539 39 Q N -0.050 119.747 119.800 -0.004 0.000 2.061 39 Q HA -0.126 4.240 4.340 0.043 0.000 0.204 39 Q C 2.474 178.474 176.000 -0.001 0.000 0.984 39 Q CA 1.622 57.424 55.803 -0.002 0.000 0.846 39 Q CB -0.176 28.562 28.738 0.000 0.000 0.902 39 Q HN 0.495 nan 8.270 nan 0.000 0.421 40 K N 0.607 121.007 120.400 -0.000 0.000 2.063 40 K HA -0.168 4.178 4.320 0.043 0.000 0.208 40 K C 2.000 178.600 176.600 -0.000 0.000 1.048 40 K CA 1.413 57.700 56.287 0.000 0.000 0.928 40 K CB -0.007 32.494 32.500 0.001 0.000 0.713 40 K HN 0.129 nan 8.250 nan 0.000 0.442 41 M N 0.283 119.882 119.600 -0.002 0.000 2.117 41 M HA -0.161 4.345 4.480 0.043 0.000 0.262 41 M C 2.054 178.353 176.300 -0.002 0.000 1.065 41 M CA 1.506 56.805 55.300 -0.002 0.000 1.114 41 M CB -0.235 32.363 32.600 -0.003 0.000 1.361 41 M HN 0.155 nan 8.290 nan 0.000 0.408 42 L N 0.099 121.320 121.223 -0.002 0.000 2.017 42 L HA -0.234 4.132 4.340 0.043 0.000 0.208 42 L C 2.584 179.454 176.870 -0.001 0.000 1.073 42 L CA 1.827 56.666 54.840 -0.002 0.000 0.745 42 L CB -0.991 41.066 42.059 -0.003 0.000 0.894 42 L HN 0.417 nan 8.230 nan 0.000 0.432 43 E N 1.044 121.244 120.200 -0.000 0.000 2.160 43 E HA -0.234 4.142 4.350 0.043 0.000 0.195 43 E C 1.915 178.516 176.600 0.000 0.000 0.991 43 E CA 1.259 57.659 56.400 0.000 0.000 0.810 43 E CB -0.198 29.503 29.700 0.001 0.000 0.742 43 E HN 0.427 nan 8.360 nan 0.000 0.466 44 A N 0.586 123.406 122.820 0.000 0.000 2.235 44 A HA 0.298 4.644 4.320 0.043 0.000 0.208 44 A C 1.840 179.424 177.584 0.000 0.000 1.172 44 A CA 0.760 52.797 52.037 0.000 0.000 0.786 44 A CB -0.573 18.427 19.000 0.000 0.000 0.804 44 A HN 0.615 nan 8.150 nan 0.000 0.479 45 G N -0.708 108.091 108.800 -0.000 0.000 2.141 45 G HA2 -0.208 3.778 3.960 0.043 0.000 0.242 45 G HA3 -0.208 3.778 3.960 0.043 0.000 0.242 45 G C -0.143 174.757 174.900 -0.000 0.000 0.982 45 G CA 0.185 45.285 45.100 -0.000 0.000 0.662 45 G HN 0.499 nan 8.290 nan 0.000 0.527 46 E N 1.228 121.427 120.200 -0.001 0.000 2.415 46 E HA 0.352 4.728 4.350 0.043 0.000 0.262 46 E C 1.231 177.830 176.600 -0.001 0.000 1.038 46 E CA 0.618 57.017 56.400 -0.001 0.000 0.921 46 E CB 0.886 30.585 29.700 -0.001 0.000 0.950 46 E HN 0.756 nan 8.360 nan 0.000 0.438 47 S N 0.436 116.136 115.700 -0.001 0.000 2.593 47 S HA 0.263 4.759 4.470 0.043 0.000 0.269 47 S C 1.179 175.778 174.600 -0.003 0.000 1.334 47 S CA -0.178 58.021 58.200 -0.001 0.000 1.015 47 S CB 1.353 64.553 63.200 -0.000 0.000 0.912 47 S HN 0.555 nan 8.310 nan 0.000 0.541 48 A N 1.393 124.211 122.820 -0.003 0.000 1.908 48 A HA -0.057 4.289 4.320 0.043 0.000 0.218 48 A C 2.027 179.608 177.584 -0.005 0.000 1.181 48 A CA 1.626 53.660 52.037 -0.004 0.000 0.627 48 A CB -1.002 17.996 19.000 -0.003 0.000 0.818 48 A HN 0.953 nan 8.150 nan 0.000 0.445 49 L N -0.050 121.172 121.223 -0.003 0.000 2.046 49 L HA -0.144 4.222 4.340 0.043 0.000 0.208 49 L C 1.592 178.460 176.870 -0.003 0.000 1.077 49 L CA 2.516 57.354 54.840 -0.003 0.000 0.747 49 L CB -0.625 41.434 42.059 0.000 0.000 0.896 49 L HN 0.310 nan 8.230 nan 0.000 0.432 50 D N -0.973 119.425 120.400 -0.002 0.000 2.144 50 D HA -0.131 4.535 4.640 0.043 0.000 0.200 50 D C 2.345 178.641 176.300 -0.006 0.000 0.978 50 D CA 1.415 55.414 54.000 -0.002 0.000 0.833 50 D CB -0.154 40.646 40.800 -0.001 0.000 0.961 50 D HN 0.263 nan 8.370 nan 0.000 0.470 51 V N 1.128 121.038 119.914 -0.008 0.000 2.295 51 V HA -0.208 3.938 4.120 0.043 0.000 0.246 51 V C 2.735 178.817 176.094 -0.019 0.000 1.049 51 V CA 1.735 64.027 62.300 -0.012 0.000 1.024 51 V CB -0.593 31.223 31.823 -0.011 0.000 0.648 51 V HN 0.180 nan 8.190 nan 0.000 0.447 52 V N -2.350 117.553 119.914 -0.019 0.000 2.515 52 V HA -0.187 3.959 4.120 0.043 0.000 0.250 52 V C 2.187 178.262 176.094 -0.031 0.000 1.058 52 V CA 2.352 64.634 62.300 -0.030 0.000 1.064 52 V CB -1.427 30.380 31.823 -0.027 0.000 0.675 52 V HN 0.532 nan 8.190 nan 0.000 0.461 53 T N 0.699 115.242 114.554 -0.019 0.000 2.708 53 T HA -0.182 4.194 4.350 0.043 0.000 0.266 53 T C 1.835 176.525 174.700 -0.016 0.000 1.037 53 T CA 2.198 64.289 62.100 -0.014 0.000 1.146 53 T CB -0.307 68.559 68.868 -0.003 0.000 0.865 53 T HN 0.663 nan 8.240 nan 0.000 0.435 54 E N 1.537 121.729 120.200 -0.014 0.000 2.051 54 E HA -0.044 4.332 4.350 0.043 0.000 0.192 54 E C 2.233 178.819 176.600 -0.023 0.000 0.991 54 E CA 1.421 57.813 56.400 -0.012 0.000 0.799 54 E CB -0.635 29.060 29.700 -0.009 0.000 0.748 54 E HN 0.413 nan 8.360 nan 0.000 0.449 55 A N 0.056 122.855 122.820 -0.035 0.000 1.883 55 A HA -0.172 4.174 4.320 0.043 0.000 0.217 55 A C 2.523 180.062 177.584 -0.076 0.000 1.186 55 A CA 1.893 53.897 52.037 -0.055 0.000 0.624 55 A CB -0.863 18.097 19.000 -0.066 0.000 0.822 55 A HN 0.214 nan 8.150 nan 0.000 0.444 56 V N -0.178 119.690 119.914 -0.077 0.000 2.548 56 V HA -0.192 3.954 4.120 0.043 0.000 0.249 56 V C 2.579 178.642 176.094 -0.051 0.000 1.055 56 V CA 1.957 64.204 62.300 -0.090 0.000 1.065 56 V CB -0.817 30.955 31.823 -0.085 0.000 0.681 56 V HN 0.621 nan 8.190 nan 0.000 0.462 57 R N -0.100 120.384 120.500 -0.026 0.000 2.091 57 R HA -0.157 4.209 4.340 0.043 0.000 0.238 57 R C 2.247 178.550 176.300 0.006 0.000 1.136 57 R CA 1.638 57.736 56.100 -0.003 0.000 0.959 57 R CB -0.247 30.056 30.300 0.005 0.000 0.856 57 R HN 0.442 nan 8.270 nan 0.000 0.437 58 L N 0.394 121.615 121.223 -0.004 0.000 2.093 58 L HA -0.162 4.204 4.340 0.043 0.000 0.208 58 L C 2.352 179.241 176.870 0.032 0.000 1.085 58 L CA 0.927 55.774 54.840 0.012 0.000 0.755 58 L CB -0.251 41.809 42.059 0.002 0.000 0.904 58 L HN 0.248 nan 8.230 nan 0.000 0.435 59 L N -0.622 120.591 121.223 -0.017 0.000 2.093 59 L HA -0.186 4.180 4.340 0.043 0.000 0.208 59 L C 2.464 179.381 176.870 0.078 0.000 1.085 59 L CA 1.156 55.984 54.840 -0.020 0.000 0.755 59 L CB -0.425 41.501 42.059 -0.222 0.000 0.904 59 L HN 0.252 nan 8.230 nan 0.000 0.435 60 E N -0.226 119.994 120.200 0.033 0.000 2.051 60 E HA -0.208 4.168 4.350 0.043 0.000 0.192 60 E C 2.129 178.779 176.600 0.082 0.000 0.991 60 E CA 1.005 57.435 56.400 0.050 0.000 0.799 60 E CB 0.007 29.722 29.700 0.026 0.000 0.748 60 E HN 0.379 nan 8.360 nan 0.000 0.449 61 E N 0.332 120.576 120.200 0.073 0.000 2.153 61 E HA -0.121 4.255 4.350 0.043 0.000 0.194 61 E C 0.771 177.416 176.600 0.075 0.000 0.988 61 E CA 0.286 56.727 56.400 0.069 0.000 0.811 61 E CB -0.495 29.235 29.700 0.049 0.000 0.746 61 E HN 0.163 nan 8.360 nan 0.000 0.466 62 C N 3.082 122.451 119.300 0.114 0.000 2.624 62 C HA 0.111 4.597 4.460 0.043 0.000 0.397 62 C C -1.314 173.717 174.990 0.067 0.000 1.331 62 C CA -1.598 57.488 59.018 0.112 0.000 1.716 62 C CB 0.061 27.950 27.740 0.249 0.000 2.452 62 C HN 0.082 nan 8.230 nan 0.000 0.586 63 P HA -0.046 nan 4.420 nan 0.000 0.230 63 P C 1.223 178.459 177.300 -0.106 0.000 1.158 63 P CA 1.142 64.224 63.100 -0.030 0.000 0.769 63 P CB -0.048 31.632 31.700 -0.034 0.000 0.807 64 L N -2.719 118.333 121.223 -0.286 0.000 2.376 64 L HA -0.009 4.357 4.340 0.043 0.000 0.219 64 L C 0.643 177.242 176.870 -0.452 0.000 1.133 64 L CA 0.689 55.207 54.840 -0.537 0.000 0.816 64 L CB -0.490 40.873 42.059 -1.159 0.000 0.933 64 L HN -0.070 nan 8.230 nan 0.000 0.449 65 F N -0.988 119.014 119.950 0.086 0.000 2.495 65 F HA 0.239 4.803 4.527 0.062 0.000 0.327 65 F C 0.703 176.535 175.800 0.054 0.000 1.103 65 F CA -1.150 56.917 58.000 0.111 0.000 0.949 65 F CB 0.716 39.769 39.000 0.088 0.000 1.142 65 F HN -0.235 nan 8.300 nan 0.000 0.457 66 N N 2.820 121.664 118.700 0.240 0.000 2.892 66 N HA 0.415 5.181 4.740 0.043 0.000 0.300 66 N C -1.221 174.330 175.510 0.068 0.000 1.211 66 N CA 0.183 53.304 53.050 0.118 0.000 1.158 66 N CB -0.270 38.283 38.487 0.109 0.000 1.455 66 N HN 0.746 nan 8.380 nan 0.000 0.524 67 A N 0.574 123.414 122.820 0.033 0.000 2.573 67 A HA 0.611 4.957 4.320 0.043 0.000 0.299 67 A C 0.708 178.255 177.584 -0.061 0.000 1.060 67 A CA -0.329 51.688 52.037 -0.034 0.000 0.736 67 A CB 0.423 19.418 19.000 -0.007 0.000 1.280 67 A HN 0.827 nan 8.150 nan 0.000 0.401 68 G N 1.344 110.037 108.800 -0.178 0.000 2.634 68 G HA2 -0.130 3.856 3.960 0.043 0.000 0.309 68 G HA3 -0.130 3.856 3.960 0.043 0.000 0.309 68 G C 0.329 175.238 174.900 0.014 0.000 1.265 68 G CA 0.274 45.295 45.100 -0.131 0.000 0.998 68 G HN 1.653 nan 8.290 nan 0.000 0.551 69 I N 2.765 123.458 120.570 0.204 0.000 2.683 69 I HA 0.350 4.546 4.170 0.043 0.000 0.286 69 I C 1.815 177.965 176.117 0.055 0.000 1.175 69 I CA 1.917 63.319 61.300 0.169 0.000 1.429 69 I CB -0.574 37.485 38.000 0.100 0.000 1.371 69 I HN 2.242 nan 8.210 nan 0.000 0.569 70 G N 4.361 113.166 108.800 0.009 0.000 2.157 70 G HA2 -0.129 3.857 3.960 0.043 0.000 0.239 70 G HA3 -0.129 3.857 3.960 0.043 0.000 0.239 70 G C 0.489 175.367 174.900 -0.038 0.000 0.982 70 G CA 0.009 45.108 45.100 -0.001 0.000 0.650 70 G HN 1.085 nan 8.290 nan 0.000 0.527 71 A N 0.074 122.797 122.820 -0.162 0.000 2.483 71 A HA 0.633 4.979 4.320 0.043 0.000 0.238 71 A C 1.406 178.949 177.584 -0.069 0.000 1.070 71 A CA 0.437 52.367 52.037 -0.178 0.000 0.770 71 A CB 0.257 19.013 19.000 -0.406 0.000 1.008 71 A HN 1.958 nan 8.150 nan 0.000 0.497 72 V N -0.314 119.624 119.914 0.039 0.000 3.432 72 V HA 0.434 4.580 4.120 0.043 0.000 0.304 72 V C 0.050 176.224 176.094 0.134 0.000 1.107 72 V CA -0.259 62.122 62.300 0.135 0.000 1.153 72 V CB -0.253 31.649 31.823 0.131 0.000 1.072 72 V HN 0.525 nan 8.190 nan 0.000 0.485 73 F N 1.012 121.056 119.950 0.156 0.000 2.404 73 F HA 0.549 5.093 4.527 0.028 0.000 0.339 73 F C 1.192 176.997 175.800 0.009 0.000 1.105 73 F CA 0.041 58.053 58.000 0.019 0.000 1.087 73 F CB 1.633 40.646 39.000 0.021 0.000 1.143 73 F HN 0.933 nan 8.300 nan 0.000 0.491 74 T N -0.564 114.078 114.554 0.147 0.000 2.726 74 T HA 0.171 4.547 4.350 0.043 0.000 0.294 74 T C 1.496 176.255 174.700 0.099 0.000 1.013 74 T CA -0.538 61.620 62.100 0.097 0.000 0.996 74 T CB 0.719 69.621 68.868 0.057 0.000 1.016 74 T HN 0.729 nan 8.240 nan 0.000 0.529 75 R N 0.002 120.538 120.500 0.060 0.000 2.154 75 R HA -0.145 4.221 4.340 0.043 0.000 0.248 75 R C 0.764 177.089 176.300 0.042 0.000 1.155 75 R CA 2.028 58.153 56.100 0.041 0.000 0.979 75 R CB -0.367 29.950 30.300 0.028 0.000 0.869 75 R HN 0.660 nan 8.270 nan 0.000 0.452 76 D N -0.111 120.321 120.400 0.053 0.000 2.342 76 D HA 0.025 4.691 4.640 0.043 0.000 0.221 76 D C -0.458 175.887 176.300 0.074 0.000 1.101 76 D CA 0.241 54.272 54.000 0.052 0.000 0.837 76 D CB 0.384 41.211 40.800 0.046 0.000 0.938 76 D HN 0.232 nan 8.370 nan 0.000 0.508 77 E N -0.154 120.114 120.200 0.113 0.000 2.553 77 E HA -0.151 4.225 4.350 0.043 0.000 0.264 77 E C -0.173 176.571 176.600 0.241 0.000 1.068 77 E CA 0.627 57.146 56.400 0.198 0.000 0.774 77 E CB -1.804 27.954 29.700 0.097 0.000 1.349 77 E HN 0.422 nan 8.360 nan 0.000 0.404 78 T N -2.715 111.899 114.554 0.101 0.000 2.883 78 T HA 0.593 4.969 4.350 0.043 0.000 0.284 78 T C -0.303 174.209 174.700 -0.313 0.000 1.041 78 T CA -0.971 61.088 62.100 -0.068 0.000 1.007 78 T CB 2.046 70.922 68.868 0.012 0.000 1.220 78 T HN 0.154 nan 8.240 nan 0.000 0.552 79 H N 0.279 119.344 119.070 -0.009 0.000 2.538 79 H HA 0.563 5.141 4.556 0.037 0.000 0.353 79 H C -0.807 174.467 175.328 -0.089 0.000 1.109 79 H CA -0.579 55.406 56.048 -0.105 0.000 1.192 79 H CB 1.753 31.430 29.762 -0.142 0.000 1.555 79 H HN 0.715 nan 8.280 nan 0.000 0.518 80 E N 3.297 123.505 120.200 0.013 0.000 2.244 80 E HA 0.369 4.745 4.350 0.043 0.000 0.260 80 E C -0.612 175.943 176.600 -0.076 0.000 0.884 80 E CA -0.419 55.968 56.400 -0.022 0.000 0.777 80 E CB 2.234 31.934 29.700 0.000 0.000 1.197 80 E HN 0.320 nan 8.360 nan 0.000 0.416 81 L N 2.512 123.663 121.223 -0.120 0.000 2.330 81 L HA 0.623 4.989 4.340 0.043 0.000 0.271 81 L C -0.349 176.468 176.870 -0.088 0.000 1.013 81 L CA -0.982 53.764 54.840 -0.157 0.000 0.816 81 L CB 1.383 43.268 42.059 -0.291 0.000 1.287 81 L HN 0.433 nan 8.230 nan 0.000 0.435 82 D N 1.154 121.510 120.400 -0.073 0.000 2.661 82 D HA 0.764 5.430 4.640 0.043 0.000 0.228 82 D C -1.037 175.240 176.300 -0.037 0.000 1.183 82 D CA -0.342 53.633 54.000 -0.042 0.000 0.844 82 D CB 2.794 43.577 40.800 -0.028 0.000 1.555 82 D HN 0.638 nan 8.370 nan 0.000 0.453 83 A N -0.063 122.743 122.820 -0.024 0.000 2.612 83 A HA 0.680 5.026 4.320 0.043 0.000 0.293 83 A C -1.626 175.952 177.584 -0.010 0.000 1.075 83 A CA -0.634 51.392 52.037 -0.019 0.000 0.680 83 A CB 1.867 20.855 19.000 -0.020 0.000 1.279 83 A HN 0.679 nan 8.150 nan 0.000 0.411 84 C N 0.336 119.631 119.300 -0.008 0.000 2.994 84 C HA 0.884 5.370 4.460 0.043 0.000 0.305 84 C C -1.387 173.601 174.990 -0.004 0.000 1.251 84 C CA -0.091 58.925 59.018 -0.004 0.000 1.478 84 C CB 1.132 28.870 27.740 -0.002 0.000 1.922 84 C HN 1.759 nan 8.230 nan 0.000 0.472 85 V N 6.503 126.416 119.914 -0.001 0.000 2.808 85 V HA 0.765 4.911 4.120 0.043 0.000 0.308 85 V C -1.098 174.996 176.094 0.000 0.000 1.099 85 V CA -0.365 61.934 62.300 -0.002 0.000 0.920 85 V CB 1.945 33.768 31.823 0.001 0.000 1.014 85 V HN 1.042 nan 8.190 nan 0.000 0.425 86 M N 4.867 124.466 119.600 -0.001 0.000 2.386 86 M HA 0.554 5.060 4.480 0.043 0.000 0.293 86 M C -1.945 174.354 176.300 -0.001 0.000 1.120 86 M CA -0.520 54.779 55.300 -0.000 0.000 0.909 86 M CB 1.939 34.539 32.600 -0.000 0.000 1.661 86 M HN 0.798 nan 8.290 nan 0.000 0.452 87 D N 2.783 123.182 120.400 -0.000 0.000 2.359 87 D HA 0.361 5.027 4.640 0.043 0.000 0.230 87 D C 0.945 177.244 176.300 -0.001 0.000 1.118 87 D CA 0.030 54.030 54.000 -0.001 0.000 0.844 87 D CB 1.552 42.352 40.800 0.000 0.000 1.059 87 D HN 0.801 nan 8.370 nan 0.000 0.493 88 G N 3.814 112.614 108.800 -0.001 0.000 2.679 88 G HA2 -0.236 3.750 3.960 0.043 0.000 0.212 88 G HA3 -0.236 3.750 3.960 0.043 0.000 0.212 88 G C 1.304 176.203 174.900 -0.001 0.000 1.137 88 G CA 0.228 45.327 45.100 -0.001 0.000 0.787 88 G HN 0.556 nan 8.290 nan 0.000 0.534 89 N N 0.358 119.057 118.700 -0.001 0.000 2.132 89 N HA -0.114 4.652 4.740 0.043 0.000 0.187 89 N C 2.417 177.926 175.510 -0.002 0.000 1.038 89 N CA 1.944 54.993 53.050 -0.001 0.000 0.846 89 N CB -0.002 38.484 38.487 -0.001 0.000 1.012 89 N HN 0.179 nan 8.380 nan 0.000 0.429 90 T N -1.622 112.931 114.554 -0.002 0.000 3.067 90 T HA 0.155 4.531 4.350 0.043 0.000 0.257 90 T C 1.069 175.766 174.700 -0.003 0.000 1.105 90 T CA 0.331 62.429 62.100 -0.003 0.000 1.104 90 T CB -0.187 68.679 68.868 -0.003 0.000 0.925 90 T HN 0.303 nan 8.240 nan 0.000 0.498 91 L N -1.213 120.009 121.223 -0.003 0.000 4.496 91 L HA -0.168 4.198 4.340 0.043 0.000 0.419 91 L C -0.005 176.862 176.870 -0.004 0.000 1.139 91 L CA 0.348 55.186 54.840 -0.003 0.000 0.975 91 L CB -1.579 40.478 42.059 -0.003 0.000 2.099 91 L HN 0.328 nan 8.230 nan 0.000 0.818 92 K N 0.977 121.374 120.400 -0.004 0.000 2.219 92 K HA 0.673 5.019 4.320 0.043 0.000 0.258 92 K C 0.373 176.971 176.600 -0.003 0.000 1.008 92 K CA 0.733 57.017 56.287 -0.005 0.000 0.928 92 K CB 1.450 33.947 32.500 -0.005 0.000 0.983 92 K HN 0.265 nan 8.250 nan 0.000 0.484 93 A N 0.244 123.062 122.820 -0.004 0.000 2.594 93 A HA 0.728 5.074 4.320 0.043 0.000 0.295 93 A C -0.717 176.866 177.584 -0.002 0.000 1.071 93 A CA -0.355 51.681 52.037 -0.002 0.000 0.685 93 A CB 2.153 21.151 19.000 -0.003 0.000 1.285 93 A HN 0.625 nan 8.150 nan 0.000 0.405 94 G N -0.704 108.097 108.800 0.001 0.000 2.620 94 G HA2 0.878 4.864 3.960 0.043 0.000 0.301 94 G HA3 0.878 4.864 3.960 0.043 0.000 0.301 94 G C -0.806 174.094 174.900 0.000 0.000 1.347 94 G CA 0.094 45.196 45.100 0.002 0.000 0.971 94 G HN 2.016 nan 8.290 nan 0.000 0.488 95 A N 0.136 122.952 122.820 -0.007 0.000 2.547 95 A HA 0.856 5.202 4.320 0.043 0.000 0.297 95 A C -0.692 176.883 177.584 -0.015 0.000 1.056 95 A CA -0.293 51.738 52.037 -0.009 0.000 0.688 95 A CB 1.667 20.660 19.000 -0.013 0.000 1.282 95 A HN 2.198 nan 8.150 nan 0.000 0.400 96 V N -1.336 118.572 119.914 -0.009 0.000 2.823 96 V HA 1.028 5.174 4.120 0.043 0.000 0.312 96 V C -0.100 175.984 176.094 -0.017 0.000 1.072 96 V CA -0.294 61.998 62.300 -0.012 0.000 0.937 96 V CB 1.226 33.051 31.823 0.004 0.000 1.013 96 V HN 2.309 nan 8.190 nan 0.000 0.430 97 A N 1.933 124.741 122.820 -0.019 0.000 2.515 97 A HA 0.887 5.233 4.320 0.043 0.000 0.298 97 A C 0.650 178.226 177.584 -0.013 0.000 1.059 97 A CA -0.219 51.807 52.037 -0.018 0.000 0.698 97 A CB 1.339 20.328 19.000 -0.017 0.000 1.289 97 A HN 2.773 nan 8.150 nan 0.000 0.404 98 G N -0.040 108.753 108.800 -0.012 0.000 2.221 98 G HA2 0.091 4.077 3.960 0.043 0.000 0.265 98 G HA3 0.091 4.077 3.960 0.043 0.000 0.265 98 G C 0.313 175.221 174.900 0.013 0.000 1.041 98 G CA 0.669 45.769 45.100 -0.000 0.000 0.807 98 G HN 2.225 nan 8.290 nan 0.000 0.502 99 V N -2.195 117.721 119.914 0.003 0.000 2.612 99 V HA 0.923 5.069 4.120 0.043 0.000 0.301 99 V C 0.795 176.903 176.094 0.023 0.000 1.046 99 V CA 0.456 62.775 62.300 0.033 0.000 0.946 99 V CB 1.789 33.632 31.823 0.033 0.000 1.003 99 V HN 1.139 nan 8.190 nan 0.000 0.459 100 S N 0.727 116.469 115.700 0.071 0.000 2.787 100 S HA 0.260 4.756 4.470 0.043 0.000 0.255 100 S C 0.581 175.150 174.600 -0.051 0.000 1.051 100 S CA 0.028 58.228 58.200 0.001 0.000 1.124 100 S CB -0.348 62.800 63.200 -0.088 0.000 1.104 100 S HN 0.923 nan 8.310 nan 0.000 0.623 101 H N 1.045 120.282 119.070 0.277 0.000 2.528 101 H HA 0.552 5.135 4.556 0.046 0.000 0.282 101 H C -0.611 174.931 175.328 0.356 0.000 1.097 101 H CA -0.238 56.000 56.048 0.318 0.000 1.121 101 H CB 0.386 30.380 29.762 0.387 0.000 1.590 101 H HN 0.258 nan 8.280 nan 0.000 0.553 102 L N 0.680 122.136 121.223 0.389 0.000 2.325 102 L HA 0.392 4.758 4.340 0.043 0.000 0.281 102 L C 1.411 178.497 176.870 0.360 0.000 1.004 102 L CA -0.524 54.510 54.840 0.324 0.000 0.823 102 L CB 2.387 44.571 42.059 0.208 0.000 1.236 102 L HN 0.186 nan 8.230 nan 0.000 0.415 103 R N 2.334 123.002 120.500 0.280 0.000 2.092 103 R HA -0.035 4.331 4.340 0.043 0.000 0.231 103 R C -0.091 176.374 176.300 0.275 0.000 1.119 103 R CA 1.289 57.574 56.100 0.308 0.000 0.970 103 R CB 0.217 30.594 30.300 0.129 0.000 0.864 103 R HN 0.663 nan 8.270 nan 0.000 0.440 104 N N 0.166 118.961 118.700 0.159 0.000 2.746 104 N HA 0.186 4.952 4.740 0.043 0.000 0.250 104 N C -2.353 173.194 175.510 0.061 0.000 1.146 104 N CA -1.392 51.713 53.050 0.091 0.000 0.828 104 N CB 2.081 40.610 38.487 0.070 0.000 1.158 104 N HN -0.029 nan 8.380 nan 0.000 0.519 105 P HA -0.209 nan 4.420 nan 0.000 0.217 105 P C 1.481 178.790 177.300 0.015 0.000 1.148 105 P CA 0.639 63.745 63.100 0.010 0.000 0.828 105 P CB 0.459 32.134 31.700 -0.041 0.000 0.783 106 V N -0.770 119.148 119.914 0.007 0.000 2.515 106 V HA -0.183 3.963 4.120 0.043 0.000 0.250 106 V C 2.012 178.119 176.094 0.022 0.000 1.058 106 V CA 1.578 63.881 62.300 0.005 0.000 1.064 106 V CB -0.913 30.905 31.823 -0.009 0.000 0.675 106 V HN 0.020 nan 8.190 nan 0.000 0.461 107 L N -0.156 121.086 121.223 0.033 0.000 2.156 107 L HA 0.007 4.373 4.340 0.043 0.000 0.208 107 L C 2.728 179.634 176.870 0.059 0.000 1.095 107 L CA 1.264 56.129 54.840 0.042 0.000 0.770 107 L CB -0.818 41.268 42.059 0.045 0.000 0.914 107 L HN 0.402 nan 8.230 nan 0.000 0.439 108 A N 0.301 123.161 122.820 0.067 0.000 1.930 108 A HA -0.106 4.240 4.320 0.043 0.000 0.217 108 A C 2.554 180.198 177.584 0.100 0.000 1.175 108 A CA 1.528 53.620 52.037 0.093 0.000 0.627 108 A CB -0.510 18.541 19.000 0.085 0.000 0.815 108 A HN 0.371 nan 8.150 nan 0.000 0.443 109 A N -0.026 122.830 122.820 0.060 0.000 1.902 109 A HA -0.161 4.185 4.320 0.043 0.000 0.217 109 A C 2.187 179.802 177.584 0.052 0.000 1.181 109 A CA 2.044 54.108 52.037 0.044 0.000 0.623 109 A CB -0.434 18.577 19.000 0.020 0.000 0.818 109 A HN 0.481 nan 8.150 nan 0.000 0.443 110 R N -0.687 119.843 120.500 0.050 0.000 2.096 110 R HA -0.069 4.297 4.340 0.043 0.000 0.235 110 R C 1.865 178.211 176.300 0.077 0.000 1.127 110 R CA 1.445 57.574 56.100 0.049 0.000 0.968 110 R CB -0.690 29.631 30.300 0.036 0.000 0.861 110 R HN 0.411 nan 8.270 nan 0.000 0.440 111 L N -0.212 121.077 121.223 0.110 0.000 2.046 111 L HA -0.118 4.248 4.340 0.043 0.000 0.208 111 L C 1.976 179.019 176.870 0.288 0.000 1.077 111 L CA 1.531 56.475 54.840 0.174 0.000 0.747 111 L CB -0.438 41.718 42.059 0.161 0.000 0.896 111 L HN 0.074 nan 8.230 nan 0.000 0.432 112 V N -0.497 119.560 119.914 0.239 0.000 2.343 112 V HA -0.373 3.773 4.120 0.043 0.000 0.247 112 V C 2.546 178.662 176.094 0.037 0.000 1.051 112 V CA 2.168 64.517 62.300 0.082 0.000 1.036 112 V CB -0.571 31.233 31.823 -0.031 0.000 0.654 112 V HN 0.612 nan 8.190 nan 0.000 0.451 113 M N 0.086 119.712 119.600 0.043 0.000 2.115 113 M HA -0.278 4.228 4.480 0.043 0.000 0.258 113 M C 2.087 178.404 176.300 0.029 0.000 1.071 113 M CA 2.377 57.690 55.300 0.022 0.000 1.100 113 M CB -0.231 32.383 32.600 0.023 0.000 1.292 113 M HN 0.333 nan 8.290 nan 0.000 0.415 114 E N -1.111 119.122 120.200 0.055 0.000 2.447 114 E HA -0.045 4.331 4.350 0.043 0.000 0.195 114 E C 0.947 177.585 176.600 0.064 0.000 1.028 114 E CA 0.381 56.809 56.400 0.046 0.000 0.876 114 E CB 0.332 30.056 29.700 0.040 0.000 0.885 114 E HN 0.657 nan 8.360 nan 0.000 0.500 115 Q N 0.279 120.155 119.800 0.126 0.000 2.135 115 Q HA 0.137 4.503 4.340 0.043 0.000 0.231 115 Q C -0.413 175.730 176.000 0.239 0.000 0.817 115 Q CA -0.172 55.726 55.803 0.158 0.000 1.073 115 Q CB 1.384 30.216 28.738 0.156 0.000 1.176 115 Q HN 0.037 nan 8.270 nan 0.000 0.478 116 S N -0.914 114.853 115.700 0.111 0.000 2.607 116 S HA 0.500 4.996 4.470 0.043 0.000 0.273 116 S C -2.618 171.863 174.600 -0.198 0.000 1.148 116 S CA -1.092 57.081 58.200 -0.044 0.000 0.833 116 S CB 1.963 65.038 63.200 -0.209 0.000 1.130 116 S HN -0.142 nan 8.310 nan 0.000 0.470 117 P HA 0.224 nan 4.420 nan 0.000 0.257 117 P C -0.287 176.741 177.300 -0.453 0.000 1.281 117 P CA 0.207 63.074 63.100 -0.390 0.000 0.826 117 P CB -0.253 31.209 31.700 -0.398 0.000 1.237 118 H N -0.879 118.127 119.070 -0.106 0.000 2.500 118 H HA 0.232 4.814 4.556 0.043 0.000 0.351 118 H C 1.341 176.608 175.328 -0.100 0.000 1.281 118 H CA -0.569 55.408 56.048 -0.118 0.000 1.368 118 H CB 1.311 30.962 29.762 -0.184 0.000 1.616 118 H HN -0.284 nan 8.280 nan 0.000 0.591 119 V N -0.256 119.695 119.914 0.061 0.000 3.048 119 V HA 0.118 4.264 4.120 0.043 0.000 0.241 119 V C 0.715 176.801 176.094 -0.014 0.000 1.129 119 V CA 0.661 62.965 62.300 0.008 0.000 1.128 119 V CB 0.380 32.205 31.823 0.004 0.000 0.849 119 V HN 0.535 nan 8.190 nan 0.000 0.475 120 M N 0.673 120.256 119.600 -0.029 0.000 2.263 120 M HA 0.589 5.095 4.480 0.043 0.000 0.295 120 M C -1.733 174.510 176.300 -0.095 0.000 1.028 120 M CA -0.127 55.142 55.300 -0.052 0.000 0.921 120 M CB 2.082 34.657 32.600 -0.042 0.000 1.601 120 M HN 0.108 nan 8.290 nan 0.000 0.440 121 M N 6.329 125.871 119.600 -0.096 0.000 2.530 121 M HA 0.637 5.143 4.480 0.043 0.000 0.307 121 M C -0.917 175.342 176.300 -0.068 0.000 1.161 121 M CA -0.862 54.369 55.300 -0.115 0.000 0.903 121 M CB 2.439 34.949 32.600 -0.151 0.000 1.711 121 M HN 0.730 nan 8.290 nan 0.000 0.451 122 I N -1.494 119.039 120.570 -0.061 0.000 2.828 122 I HA 0.983 5.179 4.170 0.043 0.000 0.302 122 I C 0.457 176.559 176.117 -0.024 0.000 1.101 122 I CA -0.570 60.709 61.300 -0.035 0.000 1.031 122 I CB 1.866 39.847 38.000 -0.032 0.000 1.231 122 I HN 0.838 nan 8.210 nan 0.000 0.427 123 G N 4.123 112.919 108.800 -0.007 0.000 2.582 123 G HA2 -0.345 3.641 3.960 0.043 0.000 0.288 123 G HA3 -0.345 3.641 3.960 0.043 0.000 0.288 123 G C 0.607 175.512 174.900 0.008 0.000 1.247 123 G CA 0.854 45.961 45.100 0.012 0.000 0.972 123 G HN 1.139 nan 8.290 nan 0.000 0.557 124 E N 0.396 120.606 120.200 0.017 0.000 2.150 124 E HA 0.076 4.452 4.350 0.043 0.000 0.193 124 E C 2.478 179.059 176.600 -0.032 0.000 0.985 124 E CA 1.587 57.989 56.400 0.003 0.000 0.814 124 E CB -0.721 28.993 29.700 0.024 0.000 0.752 124 E HN 0.978 nan 8.360 nan 0.000 0.466 125 G N 1.515 110.303 108.800 -0.021 0.000 2.418 125 G HA2 -0.241 3.745 3.960 0.043 0.000 0.217 125 G HA3 -0.241 3.745 3.960 0.043 0.000 0.217 125 G C 1.788 176.679 174.900 -0.014 0.000 1.158 125 G CA 1.063 46.151 45.100 -0.020 0.000 0.771 125 G HN 0.439 nan 8.290 nan 0.000 0.545 126 A N 0.949 123.751 122.820 -0.029 0.000 1.908 126 A HA -0.057 4.289 4.320 0.043 0.000 0.218 126 A C 2.169 179.726 177.584 -0.045 0.000 1.181 126 A CA 2.008 54.044 52.037 -0.002 0.000 0.627 126 A CB -0.427 18.563 19.000 -0.016 0.000 0.818 126 A HN 0.464 nan 8.150 nan 0.000 0.445 127 E N -0.186 119.902 120.200 -0.187 0.000 2.077 127 E HA -0.172 4.204 4.350 0.043 0.000 0.193 127 E C 1.805 177.845 176.600 -0.933 0.000 0.989 127 E CA 1.119 57.167 56.400 -0.587 0.000 0.800 127 E CB -0.205 29.188 29.700 -0.511 0.000 0.746 127 E HN 0.531 nan 8.360 nan 0.000 0.452 128 N N 0.557 118.999 118.700 -0.429 0.000 2.166 128 N HA -0.161 4.605 4.740 0.043 0.000 0.186 128 N C 1.592 177.054 175.510 -0.080 0.000 1.019 128 N CA 0.796 53.730 53.050 -0.195 0.000 0.856 128 N CB -0.357 38.121 38.487 -0.015 0.000 0.993 128 N HN 0.158 nan 8.380 nan 0.000 0.426 129 F N 1.526 121.390 119.950 -0.144 0.000 2.134 129 F HA -0.068 4.484 4.527 0.043 0.000 0.299 129 F C 2.126 177.897 175.800 -0.048 0.000 1.097 129 F CA 1.423 59.388 58.000 -0.059 0.000 1.264 129 F CB -0.328 38.651 39.000 -0.035 0.000 1.001 129 F HN 0.020 nan 8.300 nan 0.000 0.479 130 A N 0.353 123.032 122.820 -0.236 0.000 1.898 130 A HA -0.096 4.250 4.320 0.043 0.000 0.216 130 A C 2.279 179.810 177.584 -0.089 0.000 1.181 130 A CA 1.514 53.405 52.037 -0.244 0.000 0.620 130 A CB -1.607 17.347 19.000 -0.077 0.000 0.819 130 A HN 0.534 nan 8.150 nan 0.000 0.442 131 F N 0.160 120.065 119.950 -0.075 0.000 2.171 131 F HA -0.183 4.369 4.527 0.042 0.000 0.300 131 F C 2.811 178.554 175.800 -0.094 0.000 1.090 131 F CA 0.440 58.404 58.000 -0.060 0.000 1.293 131 F CB -0.169 38.815 39.000 -0.026 0.000 1.013 131 F HN 0.305 nan 8.300 nan 0.000 0.486 132 A N 0.266 123.119 122.820 0.054 0.000 2.125 132 A HA -0.112 4.234 4.320 0.043 0.000 0.219 132 A C 1.864 179.396 177.584 -0.087 0.000 1.156 132 A CA 0.954 52.980 52.037 -0.018 0.000 0.671 132 A CB -0.393 18.582 19.000 -0.040 0.000 0.794 132 A HN 0.282 nan 8.150 nan 0.000 0.459 133 R N -1.502 118.898 120.500 -0.167 0.000 2.427 133 R HA 0.266 4.632 4.340 0.043 0.000 0.262 133 R C 1.020 177.272 176.300 -0.079 0.000 0.943 133 R CA 0.659 56.659 56.100 -0.166 0.000 1.081 133 R CB 0.179 30.293 30.300 -0.309 0.000 1.166 133 R HN 0.668 nan 8.270 nan 0.000 0.534 134 G N 1.324 110.108 108.800 -0.025 0.000 2.184 134 G HA2 -0.263 3.723 3.960 0.043 0.000 0.206 134 G HA3 -0.263 3.723 3.960 0.043 0.000 0.206 134 G C 0.108 175.025 174.900 0.028 0.000 0.995 134 G CA -0.133 44.966 45.100 -0.002 0.000 0.651 134 G HN 0.292 nan 8.290 nan 0.000 0.511 135 M N 1.810 121.451 119.600 0.068 0.000 2.228 135 M HA 0.467 4.973 4.480 0.043 0.000 0.351 135 M C 0.668 177.065 176.300 0.163 0.000 1.233 135 M CA -0.144 55.225 55.300 0.116 0.000 1.129 135 M CB 0.555 33.236 32.600 0.135 0.000 1.604 135 M HN 0.301 nan 8.290 nan 0.000 0.457 136 E N 4.037 124.292 120.200 0.091 0.000 2.392 136 E HA 0.044 4.420 4.350 0.043 0.000 0.264 136 E C -0.560 176.046 176.600 0.010 0.000 1.024 136 E CA -0.240 56.166 56.400 0.010 0.000 0.903 136 E CB 0.728 30.428 29.700 -0.001 0.000 0.963 136 E HN 0.602 nan 8.360 nan 0.000 0.432 137 R N 3.641 123.982 120.500 -0.266 0.000 2.340 137 R HA 0.236 4.602 4.340 0.043 0.000 0.300 137 R C -0.595 175.672 176.300 -0.054 0.000 1.069 137 R CA -0.452 55.474 56.100 -0.290 0.000 0.984 137 R CB 0.559 30.384 30.300 -0.792 0.000 1.003 137 R HN 0.411 nan 8.270 nan 0.000 0.459 138 V N 0.623 120.594 119.914 0.094 0.000 3.046 138 V HA 0.539 4.685 4.120 0.043 0.000 0.316 138 V C -0.259 175.881 176.094 0.076 0.000 1.104 138 V CA -1.000 61.315 62.300 0.024 0.000 1.006 138 V CB 1.765 33.555 31.823 -0.055 0.000 1.058 138 V HN 0.773 nan 8.190 nan 0.000 0.440 139 S N 2.053 117.744 115.700 -0.014 0.000 2.565 139 S HA 0.469 4.965 4.470 0.043 0.000 0.274 139 S C -1.230 173.283 174.600 -0.145 0.000 1.309 139 S CA -1.005 57.198 58.200 0.005 0.000 1.043 139 S CB 1.167 64.363 63.200 -0.007 0.000 0.939 139 S HN 0.832 nan 8.310 nan 0.000 0.504 140 P HA -0.033 nan 4.420 nan 0.000 0.234 140 P C 0.647 177.962 177.300 0.025 0.000 1.167 140 P CA 0.748 63.849 63.100 0.001 0.000 0.763 140 P CB 0.036 31.817 31.700 0.135 0.000 0.835 141 E N 0.305 120.494 120.200 -0.019 0.000 2.204 141 E HA -0.146 4.230 4.350 0.043 0.000 0.195 141 E C 1.995 178.529 176.600 -0.110 0.000 0.990 141 E CA 0.783 57.191 56.400 0.013 0.000 0.821 141 E CB -0.639 29.065 29.700 0.005 0.000 0.750 141 E HN 0.425 nan 8.360 nan 0.000 0.477 142 I N -2.146 118.227 120.570 -0.328 0.000 2.700 142 I HA -0.193 4.003 4.170 0.043 0.000 0.261 142 I C 1.542 177.399 176.117 -0.433 0.000 1.219 142 I CA 1.261 62.320 61.300 -0.402 0.000 1.463 142 I CB -0.336 37.365 38.000 -0.498 0.000 1.092 142 I HN -0.069 nan 8.210 nan 0.000 0.452 143 F N 1.124 120.960 119.950 -0.190 0.000 2.664 143 F HA 0.203 4.753 4.527 0.038 0.000 0.296 143 F C 1.558 177.124 175.800 -0.391 0.000 1.125 143 F CA -0.311 57.460 58.000 -0.381 0.000 1.444 143 F CB -0.179 38.370 39.000 -0.751 0.000 1.114 143 F HN -0.086 nan 8.300 nan 0.000 0.576 144 S N 0.690 116.375 115.700 -0.026 0.000 2.549 144 S HA 0.301 4.797 4.470 0.043 0.000 0.279 144 S C 0.375 175.081 174.600 0.176 0.000 1.321 144 S CA -0.307 58.005 58.200 0.187 0.000 1.054 144 S CB 0.593 64.034 63.200 0.402 0.000 0.899 144 S HN 0.302 nan 8.310 nan 0.000 0.497 145 T N -1.218 113.499 114.554 0.272 0.000 2.906 145 T HA 0.445 4.821 4.350 0.043 0.000 0.295 145 T C 1.158 176.031 174.700 0.288 0.000 1.061 145 T CA -0.466 61.759 62.100 0.208 0.000 1.000 145 T CB 1.496 70.445 68.868 0.136 0.000 1.103 145 T HN 0.402 nan 8.240 nan 0.000 0.486 146 S N 1.308 117.120 115.700 0.186 0.000 2.402 146 S HA -0.105 4.391 4.470 0.043 0.000 0.229 146 S C 1.944 176.667 174.600 0.205 0.000 1.021 146 S CA 0.818 59.135 58.200 0.195 0.000 0.974 146 S CB -0.838 62.433 63.200 0.118 0.000 0.800 146 S HN 0.670 nan 8.310 nan 0.000 0.484 147 L N 1.615 122.935 121.223 0.160 0.000 2.046 147 L HA 0.010 4.376 4.340 0.043 0.000 0.208 147 L C 2.589 179.564 176.870 0.174 0.000 1.077 147 L CA 1.583 56.503 54.840 0.133 0.000 0.747 147 L CB -0.353 41.763 42.059 0.096 0.000 0.896 147 L HN 0.092 nan 8.230 nan 0.000 0.432 148 R N -1.312 119.345 120.500 0.262 0.000 2.115 148 R HA -0.142 4.224 4.340 0.043 0.000 0.226 148 R C 2.129 178.679 176.300 0.416 0.000 1.100 148 R CA 1.349 57.657 56.100 0.346 0.000 0.980 148 R CB -1.203 29.343 30.300 0.409 0.000 0.875 148 R HN 0.499 nan 8.270 nan 0.000 0.445 149 Y N 2.425 122.876 120.300 0.253 0.000 2.200 149 Y HA -0.160 4.409 4.550 0.032 0.000 0.290 149 Y C 1.829 177.670 175.900 -0.097 0.000 1.137 149 Y CA 1.574 59.573 58.100 -0.167 0.000 1.163 149 Y CB -0.012 38.293 38.460 -0.257 0.000 0.988 149 Y HN 0.120 nan 8.280 nan 0.000 0.518 150 E N -0.228 119.956 120.200 -0.027 0.000 2.085 150 E HA -0.291 4.085 4.350 0.043 0.000 0.194 150 E C 2.125 178.658 176.600 -0.112 0.000 0.994 150 E CA 1.572 57.912 56.400 -0.101 0.000 0.801 150 E CB -0.267 29.434 29.700 0.003 0.000 0.743 150 E HN 0.629 nan 8.360 nan 0.000 0.453 151 Q N 0.304 120.086 119.800 -0.030 0.000 2.124 151 Q HA -0.180 4.186 4.340 0.043 0.000 0.202 151 Q C 2.311 178.276 176.000 -0.059 0.000 0.977 151 Q CA 0.956 56.750 55.803 -0.014 0.000 0.850 151 Q CB -0.143 28.629 28.738 0.057 0.000 0.901 151 Q HN 0.207 nan 8.270 nan 0.000 0.429 152 L N 0.531 121.689 121.223 -0.109 0.000 2.017 152 L HA -0.185 4.181 4.340 0.043 0.000 0.208 152 L C 1.887 178.611 176.870 -0.243 0.000 1.073 152 L CA 1.695 56.436 54.840 -0.165 0.000 0.745 152 L CB -0.357 41.542 42.059 -0.267 0.000 0.894 152 L HN 0.189 nan 8.230 nan 0.000 0.432 153 L N -0.782 120.214 121.223 -0.380 0.000 2.093 153 L HA -0.107 4.259 4.340 0.043 0.000 0.208 153 L C 2.686 179.457 176.870 -0.165 0.000 1.085 153 L CA 0.972 55.629 54.840 -0.305 0.000 0.755 153 L CB -1.029 40.809 42.059 -0.368 0.000 0.904 153 L HN 0.358 nan 8.230 nan 0.000 0.435 154 A N 0.404 123.147 122.820 -0.129 0.000 1.933 154 A HA -0.185 4.161 4.320 0.043 0.000 0.218 154 A C 2.572 180.120 177.584 -0.059 0.000 1.175 154 A CA 1.750 53.743 52.037 -0.075 0.000 0.628 154 A CB -0.678 18.292 19.000 -0.050 0.000 0.814 154 A HN 0.392 nan 8.150 nan 0.000 0.444 155 A N -0.116 122.669 122.820 -0.059 0.000 1.940 155 A HA -0.169 4.177 4.320 0.043 0.000 0.219 155 A C 2.098 179.656 177.584 -0.042 0.000 1.176 155 A CA 1.583 53.596 52.037 -0.039 0.000 0.631 155 A CB -0.392 18.591 19.000 -0.027 0.000 0.814 155 A HN 0.536 nan 8.150 nan 0.000 0.446 156 R N 0.321 120.784 120.500 -0.063 0.000 2.319 156 R HA 0.058 4.424 4.340 0.043 0.000 0.204 156 R C 0.500 176.772 176.300 -0.046 0.000 0.954 156 R CA 0.340 56.408 56.100 -0.053 0.000 1.066 156 R CB -0.247 30.012 30.300 -0.067 0.000 0.991 156 R HN 0.727 nan 8.270 nan 0.000 0.486 157 K N 0.000 120.373 120.400 -0.045 0.000 2.780 157 K HA 0.000 4.346 4.320 0.043 0.000 0.191 157 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 157 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543