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 1l99_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFGMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.803 176.300 -0.829 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.863 0.000 0.988 1 M CB 0.000 31.691 32.600 -1.515 0.000 1.302 2 N N 3.186 121.556 118.700 -0.550 0.000 2.509 2 N HA 0.562 5.301 4.740 -0.002 0.000 0.280 2 N C 0.148 175.527 175.510 -0.217 0.000 1.306 2 N CA -0.969 51.939 53.050 -0.237 0.000 0.782 2 N CB 0.604 39.071 38.487 -0.034 0.000 1.493 2 N HN 0.570 nan 8.380 nan 0.000 0.498 3 I N -0.375 120.150 120.570 -0.074 0.000 2.248 3 I HA -0.097 4.072 4.170 -0.002 0.000 0.248 3 I C 1.079 177.044 176.117 -0.254 0.000 1.107 3 I CA 1.475 62.673 61.300 -0.170 0.000 1.373 3 I CB -0.495 37.350 38.000 -0.259 0.000 1.055 3 I HN 0.626 nan 8.210 nan 0.000 0.418 4 F N 0.767 120.607 119.950 -0.183 0.000 2.146 4 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 4 F C 2.461 178.268 175.800 0.011 0.000 1.096 4 F CA 1.613 59.509 58.000 -0.173 0.000 1.275 4 F CB -0.632 38.218 39.000 -0.250 0.000 1.008 4 F HN 0.105 nan 8.300 nan 0.000 0.480 5 E N -0.221 120.039 120.200 0.101 0.000 2.150 5 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 5 E C 2.182 178.729 176.600 -0.088 0.000 0.985 5 E CA 1.021 57.420 56.400 -0.001 0.000 0.814 5 E CB -0.236 29.391 29.700 -0.121 0.000 0.752 5 E HN 0.400 nan 8.360 nan 0.000 0.466 6 M N 0.504 119.971 119.600 -0.222 0.000 2.132 6 M HA -0.145 4.334 4.480 -0.002 0.000 0.263 6 M C 1.883 178.094 176.300 -0.148 0.000 1.065 6 M CA 1.437 56.512 55.300 -0.375 0.000 1.122 6 M CB 0.117 32.451 32.600 -0.442 0.000 1.365 6 M HN 0.143 nan 8.290 nan 0.000 0.411 7 L N -0.567 120.619 121.223 -0.061 0.000 2.131 7 L HA -0.131 4.208 4.340 -0.002 0.000 0.206 7 L C 2.594 179.455 176.870 -0.015 0.000 1.087 7 L CA 0.516 55.330 54.840 -0.045 0.000 0.767 7 L CB -0.603 41.350 42.059 -0.177 0.000 0.917 7 L HN 0.233 nan 8.230 nan 0.000 0.441 8 R N 0.922 121.454 120.500 0.053 0.000 2.105 8 R HA -0.129 4.210 4.340 -0.002 0.000 0.239 8 R C 1.977 178.275 176.300 -0.003 0.000 1.135 8 R CA 1.670 57.747 56.100 -0.037 0.000 0.967 8 R CB -0.698 29.649 30.300 0.078 0.000 0.861 8 R HN 0.317 nan 8.270 nan 0.000 0.442 9 I N 0.075 120.671 120.570 0.043 0.000 2.286 9 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 9 I C 1.257 177.439 176.117 0.108 0.000 1.104 9 I CA 1.426 62.780 61.300 0.089 0.000 1.397 9 I CB -0.239 37.870 38.000 0.182 0.000 1.072 9 I HN 0.090 nan 8.210 nan 0.000 0.417 10 D N 0.201 120.680 120.400 0.132 0.000 2.289 10 D HA -0.080 4.559 4.640 -0.002 0.000 0.207 10 D C 1.898 178.259 176.300 0.103 0.000 0.966 10 D CA 0.876 54.960 54.000 0.140 0.000 0.868 10 D CB 0.134 41.049 40.800 0.191 0.000 0.943 10 D HN 0.317 nan 8.370 nan 0.000 0.514 11 E N -0.204 120.037 120.200 0.069 0.000 2.465 11 E HA 0.250 4.599 4.350 -0.002 0.000 0.209 11 E C 1.237 177.866 176.600 0.047 0.000 0.951 11 E CA 0.291 56.752 56.400 0.101 0.000 0.997 11 E CB 1.142 30.911 29.700 0.115 0.000 1.025 11 E HN 0.138 nan 8.360 nan 0.000 0.500 12 G N 1.869 110.663 108.800 -0.010 0.000 2.796 12 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.226 12 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.226 12 G C -0.818 174.038 174.900 -0.073 0.000 1.381 12 G CA -0.103 44.969 45.100 -0.047 0.000 0.867 12 G HN 0.179 nan 8.290 nan 0.000 0.552 13 L N 0.074 121.248 121.223 -0.083 0.000 2.372 13 L HA 0.847 5.186 4.340 -0.002 0.000 0.274 13 L C 0.087 176.913 176.870 -0.074 0.000 0.988 13 L CA -0.649 54.150 54.840 -0.069 0.000 0.833 13 L CB 1.431 43.454 42.059 -0.060 0.000 1.236 13 L HN 0.716 nan 8.230 nan 0.000 0.410 14 R N 5.508 125.989 120.500 -0.032 0.000 2.513 14 R HA 0.414 4.753 4.340 -0.002 0.000 0.301 14 R C 0.030 176.373 176.300 0.071 0.000 0.968 14 R CA -0.660 55.419 56.100 -0.034 0.000 0.872 14 R CB 1.769 31.942 30.300 -0.211 0.000 1.177 14 R HN 0.750 nan 8.270 nan 0.000 0.444 15 L N 1.293 122.542 121.223 0.043 0.000 2.599 15 L HA 0.159 4.498 4.340 -0.002 0.000 0.230 15 L C 0.260 177.172 176.870 0.071 0.000 1.141 15 L CA 0.965 55.837 54.840 0.053 0.000 0.877 15 L CB -0.307 41.769 42.059 0.029 0.000 1.009 15 L HN 0.275 nan 8.230 nan 0.000 0.447 16 K N 0.123 120.586 120.400 0.105 0.000 2.426 16 K HA 0.498 4.817 4.320 -0.002 0.000 0.251 16 K C -0.431 176.286 176.600 0.196 0.000 0.941 16 K CA -0.924 55.430 56.287 0.112 0.000 0.808 16 K CB 2.748 35.293 32.500 0.075 0.000 1.265 16 K HN -0.138 nan 8.250 nan 0.000 0.432 17 I N 3.325 123.975 120.570 0.133 0.000 2.919 17 I HA -0.162 4.006 4.170 -0.002 0.000 0.303 17 I C -0.200 176.059 176.117 0.236 0.000 1.221 17 I CA 0.825 62.197 61.300 0.120 0.000 1.444 17 I CB -0.338 37.663 38.000 0.003 0.000 1.331 17 I HN 0.592 nan 8.210 nan 0.000 0.572 18 Y N 4.567 124.955 120.300 0.147 0.000 2.689 18 Y HA 0.617 5.166 4.550 -0.002 0.000 0.333 18 Y C -1.368 174.663 175.900 0.218 0.000 1.190 18 Y CA -1.572 56.621 58.100 0.157 0.000 1.063 18 Y CB 0.980 39.496 38.460 0.095 0.000 1.294 18 Y HN 0.259 nan 8.280 nan 0.000 0.466 19 K N 1.872 122.428 120.400 0.260 0.000 2.182 19 K HA 0.280 4.599 4.320 -0.002 0.000 0.262 19 K C -1.266 175.431 176.600 0.162 0.000 0.957 19 K CA -0.863 55.462 56.287 0.063 0.000 0.842 19 K CB 1.484 33.976 32.500 -0.013 0.000 1.099 19 K HN 0.845 nan 8.250 nan 0.000 0.438 20 D N 0.258 120.651 120.400 -0.013 0.000 2.383 20 D HA -0.050 4.589 4.640 -0.002 0.000 0.248 20 D C 1.264 177.576 176.300 0.020 0.000 1.170 20 D CA -0.374 53.676 54.000 0.084 0.000 0.977 20 D CB 0.712 41.535 40.800 0.039 0.000 1.120 20 D HN 0.579 nan 8.370 nan 0.000 0.481 21 T N -1.718 112.861 114.554 0.042 0.000 2.751 21 T HA -0.261 4.088 4.350 -0.002 0.000 0.268 21 T C 1.004 175.647 174.700 -0.096 0.000 1.045 21 T CA 1.316 63.410 62.100 -0.009 0.000 1.142 21 T CB -0.406 68.468 68.868 0.010 0.000 0.851 21 T HN 0.514 nan 8.240 nan 0.000 0.474 22 E N 0.808 120.893 120.200 -0.192 0.000 2.437 22 E HA 0.287 4.636 4.350 -0.002 0.000 0.189 22 E C 1.701 177.916 176.600 -0.642 0.000 1.054 22 E CA 0.520 56.678 56.400 -0.404 0.000 0.874 22 E CB 0.075 29.441 29.700 -0.555 0.000 1.011 22 E HN 0.785 nan 8.360 nan 0.000 0.474 23 G N 1.138 109.689 108.800 -0.415 0.000 2.225 23 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.254 23 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.254 23 G C -0.004 174.672 174.900 -0.372 0.000 0.988 23 G CA 0.196 45.071 45.100 -0.375 0.000 0.625 23 G HN 0.235 nan 8.290 nan 0.000 0.527 24 Y N 0.317 120.504 120.300 -0.187 0.000 2.346 24 Y HA 0.591 5.140 4.550 -0.002 0.000 0.330 24 Y C 0.693 176.477 175.900 -0.192 0.000 1.178 24 Y CA -1.762 56.212 58.100 -0.209 0.000 1.331 24 Y CB 0.209 38.606 38.460 -0.105 0.000 1.253 24 Y HN 0.123 nan 8.280 nan 0.000 0.529 25 Y N 1.976 122.318 120.300 0.071 0.000 2.605 25 Y HA 0.209 4.758 4.550 -0.002 0.000 0.336 25 Y C 0.504 176.320 175.900 -0.140 0.000 1.111 25 Y CA -0.333 57.735 58.100 -0.053 0.000 1.422 25 Y CB -0.203 38.254 38.460 -0.006 0.000 1.193 25 Y HN 0.601 nan 8.280 nan 0.000 0.526 26 T N 4.574 119.033 114.554 -0.158 0.000 2.887 26 T HA 0.749 5.098 4.350 -0.002 0.000 0.292 26 T C -0.972 173.544 174.700 -0.306 0.000 1.087 26 T CA -0.757 61.138 62.100 -0.343 0.000 1.009 26 T CB 2.266 70.743 68.868 -0.651 0.000 1.203 26 T HN 0.453 nan 8.240 nan 0.000 0.518 27 I N -0.547 120.005 120.570 -0.030 0.000 3.004 27 I HA 0.525 4.694 4.170 -0.002 0.000 0.305 27 I C 0.870 177.138 176.117 0.253 0.000 1.312 27 I CA 0.050 61.454 61.300 0.173 0.000 0.992 27 I CB 1.702 39.777 38.000 0.125 0.000 1.282 27 I HN 0.878 nan 8.210 nan 0.000 0.449 28 G N 4.753 113.691 108.800 0.229 0.000 2.660 28 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.321 28 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.321 28 G C 0.073 175.050 174.900 0.128 0.000 1.246 28 G CA 0.756 45.938 45.100 0.136 0.000 1.000 28 G HN 0.652 nan 8.290 nan 0.000 0.550 29 I N 2.510 123.096 120.570 0.027 0.000 2.243 29 I HA 0.489 4.658 4.170 -0.002 0.000 0.289 29 I C 1.408 177.621 176.117 0.160 0.000 1.140 29 I CA 1.006 62.244 61.300 -0.103 0.000 1.289 29 I CB 0.319 37.887 38.000 -0.720 0.000 1.498 29 I HN 1.613 nan 8.210 nan 0.000 0.561 30 G N 2.945 111.911 108.800 0.277 0.000 2.153 30 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.252 30 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.252 30 G C 0.273 175.314 174.900 0.234 0.000 0.994 30 G CA 0.044 45.353 45.100 0.349 0.000 0.698 30 G HN 0.734 nan 8.290 nan 0.000 0.521 31 H N -0.145 118.993 119.070 0.113 0.000 3.109 31 H HA 0.509 5.064 4.556 -0.002 0.000 0.266 31 H C 0.835 176.150 175.328 -0.021 0.000 1.334 31 H CA -0.803 55.262 56.048 0.028 0.000 1.456 31 H CB 0.083 29.884 29.762 0.066 0.000 1.587 31 H HN 0.356 nan 8.280 nan 0.000 0.500 32 L N 5.445 126.506 121.223 -0.271 0.000 2.628 32 L HA -0.046 4.293 4.340 -0.002 0.000 0.274 32 L C -0.000 176.708 176.870 -0.270 0.000 1.209 32 L CA 0.613 55.323 54.840 -0.216 0.000 0.930 32 L CB 0.185 42.128 42.059 -0.194 0.000 1.183 32 L HN 0.837 nan 8.230 nan 0.000 0.492 33 L N 3.248 124.419 121.223 -0.085 0.000 2.168 33 L HA 0.204 4.543 4.340 -0.002 0.000 0.203 33 L C 0.812 177.655 176.870 -0.044 0.000 1.078 33 L CA 0.729 55.551 54.840 -0.030 0.000 0.780 33 L CB -0.053 42.030 42.059 0.041 0.000 0.939 33 L HN 0.782 nan 8.230 nan 0.000 0.451 34 T N -1.334 113.208 114.554 -0.020 0.000 3.047 34 T HA 0.181 4.530 4.350 -0.002 0.000 0.340 34 T C -0.503 174.145 174.700 -0.086 0.000 1.421 34 T CA -0.680 61.397 62.100 -0.038 0.000 1.090 34 T CB 1.241 70.125 68.868 0.026 0.000 1.292 34 T HN -0.033 nan 8.240 nan 0.000 0.480 35 K N 1.937 122.182 120.400 -0.257 0.000 2.469 35 K HA 0.204 4.523 4.320 -0.002 0.000 0.201 35 K C 0.567 177.072 176.600 -0.158 0.000 1.028 35 K CA -0.164 55.791 56.287 -0.555 0.000 1.170 35 K CB 0.351 32.419 32.500 -0.720 0.000 0.874 35 K HN 0.477 nan 8.250 nan 0.000 0.507 36 S N 0.929 116.634 115.700 0.010 0.000 2.501 36 S HA 0.362 4.831 4.470 -0.002 0.000 0.301 36 S C -2.223 172.500 174.600 0.204 0.000 1.096 36 S CA -1.506 56.742 58.200 0.081 0.000 1.063 36 S CB 1.689 64.915 63.200 0.043 0.000 1.042 36 S HN -0.163 nan 8.310 nan 0.000 0.494 37 P HA 0.072 nan 4.420 nan 0.000 0.239 37 P C 0.269 177.777 177.300 0.346 0.000 1.184 37 P CA 0.300 63.542 63.100 0.236 0.000 0.760 37 P CB -0.142 31.632 31.700 0.123 0.000 0.884 38 S N 0.735 116.565 115.700 0.216 0.000 2.481 38 S HA 0.129 4.598 4.470 -0.002 0.000 0.276 38 S C 1.053 175.669 174.600 0.026 0.000 1.247 38 S CA -0.723 57.554 58.200 0.129 0.000 1.053 38 S CB 0.037 63.269 63.200 0.054 0.000 0.925 38 S HN -0.054 nan 8.310 nan 0.000 0.491 39 L N 5.322 126.496 121.223 -0.081 0.000 2.456 39 L HA 0.144 4.483 4.340 -0.002 0.000 0.224 39 L C 1.595 178.312 176.870 -0.256 0.000 1.148 39 L CA 1.597 56.164 54.840 -0.455 0.000 0.825 39 L CB -0.797 41.104 42.059 -0.263 0.000 0.937 39 L HN 0.775 nan 8.230 nan 0.000 0.450 40 N N -0.619 118.010 118.700 -0.117 0.000 2.405 40 N HA 0.063 4.802 4.740 -0.002 0.000 0.175 40 N C 1.664 177.135 175.510 -0.065 0.000 1.051 40 N CA 0.789 53.792 53.050 -0.078 0.000 0.899 40 N CB 0.397 38.861 38.487 -0.038 0.000 1.000 40 N HN 0.531 nan 8.380 nan 0.000 0.451 41 A N 1.141 123.929 122.820 -0.054 0.000 1.872 41 A HA 0.071 4.390 4.320 -0.002 0.000 0.214 41 A C 2.325 179.875 177.584 -0.055 0.000 1.187 41 A CA 1.531 53.550 52.037 -0.030 0.000 0.614 41 A CB -0.661 18.343 19.000 0.007 0.000 0.826 41 A HN 0.279 nan 8.150 nan 0.000 0.442 42 A N -0.022 122.726 122.820 -0.121 0.000 1.940 42 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 42 A C 2.040 179.553 177.584 -0.120 0.000 1.176 42 A CA 2.053 53.998 52.037 -0.153 0.000 0.631 42 A CB -0.408 18.368 19.000 -0.373 0.000 0.814 42 A HN 0.509 nan 8.150 nan 0.000 0.446 43 K N -0.360 119.964 120.400 -0.127 0.000 2.288 43 K HA -0.028 4.291 4.320 -0.002 0.000 0.201 43 K C 2.296 178.870 176.600 -0.043 0.000 1.048 43 K CA 1.073 57.313 56.287 -0.078 0.000 0.956 43 K CB -0.112 32.345 32.500 -0.071 0.000 0.746 43 K HN 0.447 nan 8.250 nan 0.000 0.461 44 S N 0.622 116.298 115.700 -0.040 0.000 2.362 44 S HA -0.100 4.369 4.470 -0.002 0.000 0.221 44 S C 1.786 176.379 174.600 -0.011 0.000 1.032 44 S CA 0.851 59.038 58.200 -0.022 0.000 0.973 44 S CB -0.051 63.137 63.200 -0.021 0.000 0.849 44 S HN 0.147 nan 8.310 nan 0.000 0.465 45 E N 1.127 121.320 120.200 -0.011 0.000 2.085 45 E HA -0.122 4.226 4.350 -0.002 0.000 0.194 45 E C 2.064 178.678 176.600 0.023 0.000 0.994 45 E CA 0.903 57.307 56.400 0.007 0.000 0.801 45 E CB -0.719 28.985 29.700 0.007 0.000 0.743 45 E HN 0.449 nan 8.360 nan 0.000 0.453 46 L N 1.790 123.021 121.223 0.012 0.000 2.042 46 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 46 L C 1.550 178.424 176.870 0.008 0.000 1.076 46 L CA 1.945 56.796 54.840 0.018 0.000 0.749 46 L CB -0.559 41.501 42.059 0.002 0.000 0.893 46 L HN -0.045 nan 8.230 nan 0.000 0.432 47 D N -0.645 119.754 120.400 -0.000 0.000 2.144 47 D HA -0.197 4.442 4.640 -0.002 0.000 0.200 47 D C 2.135 178.436 176.300 0.002 0.000 0.978 47 D CA 1.079 55.078 54.000 -0.002 0.000 0.833 47 D CB -0.062 40.735 40.800 -0.006 0.000 0.961 47 D HN 0.379 nan 8.370 nan 0.000 0.470 48 K N 0.669 121.072 120.400 0.006 0.000 2.026 48 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 48 K C 2.005 178.614 176.600 0.015 0.000 1.048 48 K CA 1.306 57.599 56.287 0.010 0.000 0.929 48 K CB -0.034 32.473 32.500 0.011 0.000 0.713 48 K HN 0.020 nan 8.250 nan 0.000 0.439 49 A N 1.108 123.942 122.820 0.023 0.000 1.902 49 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 49 A C 1.896 179.476 177.584 -0.005 0.000 1.181 49 A CA 1.297 53.347 52.037 0.021 0.000 0.623 49 A CB -0.314 18.712 19.000 0.044 0.000 0.818 49 A HN 0.298 nan 8.150 nan 0.000 0.443 50 I N -1.130 119.434 120.570 -0.009 0.000 3.030 50 I HA 0.115 4.284 4.170 -0.002 0.000 0.270 50 I C 1.730 177.844 176.117 -0.005 0.000 1.211 50 I CA 0.975 62.267 61.300 -0.013 0.000 1.479 50 I CB -1.598 36.395 38.000 -0.012 0.000 1.105 50 I HN 0.507 nan 8.210 nan 0.000 0.447 51 G N 3.097 111.896 108.800 -0.001 0.000 2.225 51 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.264 51 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.264 51 G C 0.365 175.264 174.900 -0.001 0.000 1.060 51 G CA 0.663 45.763 45.100 0.000 0.000 0.833 51 G HN 0.651 nan 8.290 nan 0.000 0.498 52 R N -2.191 118.308 120.500 -0.002 0.000 2.741 52 R HA 0.406 4.745 4.340 -0.002 0.000 0.276 52 R C -1.483 174.815 176.300 -0.003 0.000 1.028 52 R CA -0.912 55.187 56.100 -0.002 0.000 0.865 52 R CB 0.066 30.365 30.300 -0.002 0.000 1.268 52 R HN 0.019 nan 8.270 nan 0.000 0.475 53 N N 0.105 118.803 118.700 -0.003 0.000 2.408 53 N HA 0.285 5.024 4.740 -0.002 0.000 0.257 53 N C -0.432 175.075 175.510 -0.004 0.000 1.064 53 N CA -0.295 52.752 53.050 -0.004 0.000 0.952 53 N CB 1.258 39.742 38.487 -0.004 0.000 1.093 53 N HN 0.525 nan 8.380 nan 0.000 0.490 54 C N 1.076 120.373 119.300 -0.005 0.000 2.553 54 C HA 0.348 4.807 4.460 -0.002 0.000 0.447 54 C C 1.542 176.530 174.990 -0.003 0.000 1.351 54 C CA -0.151 58.865 59.018 -0.003 0.000 2.354 54 C CB -0.751 26.988 27.740 -0.002 0.000 2.905 54 C HN 0.921 nan 8.230 nan 0.000 0.554 55 N N -0.389 118.306 118.700 -0.009 0.000 1.829 55 N HA -0.180 4.559 4.740 -0.002 0.000 0.213 55 N C 0.814 176.313 175.510 -0.017 0.000 0.597 55 N CA 2.084 55.126 53.050 -0.013 0.000 4.299 55 N CB -1.637 36.846 38.487 -0.007 0.000 0.708 55 N HN 0.643 nan 8.380 nan 0.000 0.229 56 G N -0.277 108.520 108.800 -0.005 0.000 4.782 56 G HA2 0.338 4.297 3.960 -0.002 0.000 0.221 56 G HA3 0.338 4.297 3.960 -0.002 0.000 0.221 56 G C -1.027 173.886 174.900 0.022 0.000 0.706 56 G CA 0.405 45.505 45.100 -0.001 0.000 1.108 56 G HN 0.358 nan 8.290 nan 0.000 0.722 57 V N 2.680 122.603 119.914 0.016 0.000 2.482 57 V HA 0.676 4.795 4.120 -0.002 0.000 0.295 57 V C 0.038 176.143 176.094 0.017 0.000 1.026 57 V CA -0.800 61.514 62.300 0.022 0.000 0.856 57 V CB 1.507 33.339 31.823 0.016 0.000 1.001 57 V HN 0.497 nan 8.190 nan 0.000 0.424 58 I N 1.708 122.292 120.570 0.023 0.000 2.957 58 I HA 0.850 5.019 4.170 -0.002 0.000 0.310 58 I C 0.399 176.526 176.117 0.017 0.000 1.063 58 I CA -0.614 60.696 61.300 0.016 0.000 1.033 58 I CB 2.506 40.514 38.000 0.014 0.000 1.230 58 I HN 0.609 nan 8.210 nan 0.000 0.447 59 T N -0.263 114.298 114.554 0.012 0.000 2.882 59 T HA 0.237 4.586 4.350 -0.002 0.000 0.287 59 T C 0.817 175.526 174.700 0.014 0.000 1.014 59 T CA -0.372 61.735 62.100 0.011 0.000 1.049 59 T CB 1.544 70.416 68.868 0.007 0.000 1.001 59 T HN 0.903 nan 8.240 nan 0.000 0.525 60 K N 0.420 120.828 120.400 0.013 0.000 2.113 60 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 60 K C 1.474 178.089 176.600 0.024 0.000 1.047 60 K CA 1.967 58.264 56.287 0.017 0.000 0.928 60 K CB -0.258 32.250 32.500 0.012 0.000 0.716 60 K HN 0.641 nan 8.250 nan 0.000 0.446 61 D N 0.497 120.907 120.400 0.017 0.000 2.178 61 D HA -0.141 4.498 4.640 -0.002 0.000 0.201 61 D C 1.580 177.893 176.300 0.022 0.000 0.980 61 D CA 1.089 55.099 54.000 0.017 0.000 0.842 61 D CB -0.008 40.797 40.800 0.008 0.000 0.948 61 D HN 0.382 nan 8.370 nan 0.000 0.472 62 E N 0.340 120.550 120.200 0.017 0.000 2.106 62 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 62 E C 2.026 178.636 176.600 0.017 0.000 0.984 62 E CA 0.918 57.324 56.400 0.011 0.000 0.806 62 E CB -0.004 29.698 29.700 0.002 0.000 0.750 62 E HN 0.194 nan 8.360 nan 0.000 0.458 63 A N 0.964 123.803 122.820 0.032 0.000 2.014 63 A HA -0.161 4.157 4.320 -0.002 0.000 0.218 63 A C 1.813 179.470 177.584 0.122 0.000 1.163 63 A CA 1.070 53.138 52.037 0.051 0.000 0.652 63 A CB -0.148 18.877 19.000 0.041 0.000 0.808 63 A HN 0.118 nan 8.150 nan 0.000 0.449 64 E N -0.684 119.592 120.200 0.127 0.000 2.170 64 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 64 E C 1.965 178.679 176.600 0.191 0.000 0.981 64 E CA 0.912 57.437 56.400 0.208 0.000 0.830 64 E CB 0.019 29.791 29.700 0.121 0.000 0.775 64 E HN 0.640 nan 8.360 nan 0.000 0.470 65 K N 0.942 121.406 120.400 0.106 0.000 2.097 65 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 65 K C 1.938 178.597 176.600 0.098 0.000 1.050 65 K CA 0.846 57.178 56.287 0.075 0.000 0.938 65 K CB 0.025 32.546 32.500 0.034 0.000 0.718 65 K HN 0.055 nan 8.250 nan 0.000 0.442 66 L N 0.116 121.389 121.223 0.084 0.000 2.017 66 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 66 L C 2.417 179.444 176.870 0.262 0.000 1.073 66 L CA 0.944 55.810 54.840 0.043 0.000 0.745 66 L CB -0.551 41.380 42.059 -0.213 0.000 0.894 66 L HN 0.215 nan 8.230 nan 0.000 0.432 67 F N 1.668 121.714 119.950 0.159 0.000 2.069 67 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 67 F C 2.489 178.487 175.800 0.330 0.000 1.113 67 F CA 1.533 59.701 58.000 0.279 0.000 1.214 67 F CB -0.719 38.426 39.000 0.243 0.000 0.978 67 F HN 0.120 nan 8.300 nan 0.000 0.474 68 N N 0.603 119.479 118.700 0.293 0.000 2.061 68 N HA -0.228 4.511 4.740 -0.002 0.000 0.193 68 N C 1.875 177.495 175.510 0.183 0.000 1.030 68 N CA 1.804 54.978 53.050 0.207 0.000 0.856 68 N CB -0.682 37.860 38.487 0.092 0.000 1.023 68 N HN 0.529 nan 8.380 nan 0.000 0.424 69 Q N 0.257 120.161 119.800 0.172 0.000 2.050 69 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 69 Q C 1.202 177.301 176.000 0.165 0.000 0.980 69 Q CA 1.206 57.094 55.803 0.140 0.000 0.840 69 Q CB -0.056 28.754 28.738 0.120 0.000 0.898 69 Q HN 0.368 nan 8.270 nan 0.000 0.424 70 D N -0.037 120.518 120.400 0.258 0.000 2.117 70 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 70 D C 1.977 178.455 176.300 0.297 0.000 0.987 70 D CA 0.933 55.103 54.000 0.284 0.000 0.829 70 D CB -0.191 40.841 40.800 0.388 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.460 71 V N 0.933 121.005 119.914 0.262 0.000 2.358 71 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 71 V C 2.103 178.206 176.094 0.015 0.000 1.047 71 V CA 1.741 64.067 62.300 0.043 0.000 1.035 71 V CB -0.441 31.111 31.823 -0.451 0.000 0.658 71 V HN 0.079 nan 8.190 nan 0.000 0.452 72 D N 0.395 120.824 120.400 0.049 0.000 2.104 72 D HA -0.169 4.470 4.640 -0.002 0.000 0.194 72 D C 2.132 178.446 176.300 0.023 0.000 0.994 72 D CA 1.659 55.681 54.000 0.037 0.000 0.830 72 D CB -0.175 40.659 40.800 0.058 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.311 123.156 122.820 0.043 0.000 1.933 73 A HA 0.026 4.345 4.320 -0.002 0.000 0.218 73 A C 2.326 179.912 177.584 0.004 0.000 1.175 73 A CA 2.197 54.246 52.037 0.021 0.000 0.628 73 A CB -0.989 18.027 19.000 0.027 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.427 122.411 122.820 0.030 0.000 1.858 74 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 74 A C 2.229 179.793 177.584 -0.033 0.000 1.190 74 A CA 1.817 53.869 52.037 0.025 0.000 0.617 74 A CB -1.113 17.959 19.000 0.121 0.000 0.827 74 A HN 0.416 nan 8.150 nan 0.000 0.443 75 V N 0.315 120.198 119.914 -0.053 0.000 2.252 75 V HA -0.334 3.785 4.120 -0.002 0.000 0.249 75 V C 2.649 178.654 176.094 -0.148 0.000 1.056 75 V CA 2.462 64.683 62.300 -0.132 0.000 1.022 75 V CB -0.939 30.822 31.823 -0.102 0.000 0.641 75 V HN 0.538 nan 8.190 nan 0.000 0.445 76 R N 0.121 120.572 120.500 -0.083 0.000 2.120 76 R HA -0.082 4.257 4.340 -0.002 0.000 0.234 76 R C 2.452 178.707 176.300 -0.076 0.000 1.123 76 R CA 1.303 57.360 56.100 -0.072 0.000 0.975 76 R CB -0.737 29.541 30.300 -0.037 0.000 0.866 76 R HN 0.613 nan 8.270 nan 0.000 0.446 77 G N 1.181 109.941 108.800 -0.067 0.000 2.402 77 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 77 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 77 G C 1.448 176.301 174.900 -0.077 0.000 1.162 77 G CA 0.370 45.435 45.100 -0.059 0.000 0.777 77 G HN 0.136 nan 8.290 nan 0.000 0.539 78 I N 0.481 120.980 120.570 -0.118 0.000 2.179 78 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 78 I C 2.573 178.591 176.117 -0.165 0.000 1.088 78 I CA 0.848 62.057 61.300 -0.153 0.000 1.357 78 I CB -0.139 37.700 38.000 -0.268 0.000 1.051 78 I HN 0.114 nan 8.210 nan 0.000 0.409 79 L N -0.146 120.958 121.223 -0.200 0.000 2.291 79 L HA -0.116 4.223 4.340 -0.002 0.000 0.214 79 L C 2.406 179.233 176.870 -0.072 0.000 1.120 79 L CA 0.957 55.710 54.840 -0.146 0.000 0.799 79 L CB -0.432 41.537 42.059 -0.150 0.000 0.925 79 L HN 0.172 nan 8.230 nan 0.000 0.446 80 R N -0.772 119.690 120.500 -0.062 0.000 2.254 80 R HA 0.058 4.397 4.340 -0.002 0.000 0.195 80 R C 0.798 177.081 176.300 -0.028 0.000 0.957 80 R CA -0.135 55.943 56.100 -0.037 0.000 1.024 80 R CB 0.143 30.423 30.300 -0.034 0.000 0.952 80 R HN 0.194 nan 8.270 nan 0.000 0.484 81 N N 0.597 119.278 118.700 -0.032 0.000 2.444 81 N HA 0.061 4.800 4.740 -0.002 0.000 0.271 81 N C 0.397 175.903 175.510 -0.007 0.000 1.069 81 N CA 0.092 53.131 53.050 -0.018 0.000 0.965 81 N CB 1.705 40.179 38.487 -0.022 0.000 1.092 81 N HN 0.063 nan 8.380 nan 0.000 0.476 82 A N 4.280 127.099 122.820 -0.002 0.000 2.070 82 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 82 A C 1.941 179.532 177.584 0.011 0.000 1.159 82 A CA 1.382 53.422 52.037 0.004 0.000 0.656 82 A CB 0.023 19.024 19.000 0.003 0.000 0.800 82 A HN 0.735 nan 8.150 nan 0.000 0.453 83 K N -0.761 119.646 120.400 0.011 0.000 2.166 83 K HA 0.282 4.601 4.320 -0.002 0.000 0.201 83 K C 1.746 178.363 176.600 0.028 0.000 1.052 83 K CA 0.526 56.823 56.287 0.018 0.000 0.969 83 K CB -0.110 32.401 32.500 0.017 0.000 0.761 83 K HN 0.402 nan 8.250 nan 0.000 0.459 84 L N 0.661 121.899 121.223 0.026 0.000 2.068 84 L HA -0.057 4.282 4.340 -0.002 0.000 0.204 84 L C 2.424 179.338 176.870 0.074 0.000 1.076 84 L CA 1.036 55.901 54.840 0.042 0.000 0.753 84 L CB -0.338 41.729 42.059 0.012 0.000 0.910 84 L HN 0.152 nan 8.230 nan 0.000 0.439 85 K N 0.541 120.967 120.400 0.043 0.000 2.034 85 K HA -0.196 4.123 4.320 -0.002 0.000 0.214 85 K C -0.553 176.115 176.600 0.112 0.000 1.051 85 K CA 2.015 58.339 56.287 0.063 0.000 0.931 85 K CB -0.860 31.654 32.500 0.023 0.000 0.715 85 K HN 0.169 nan 8.250 nan 0.000 0.446 86 P HA -0.116 nan 4.420 nan 0.000 0.220 86 P C 1.403 178.755 177.300 0.086 0.000 1.148 86 P CA 1.054 64.197 63.100 0.072 0.000 0.803 86 P CB -0.011 31.714 31.700 0.042 0.000 0.782 87 V N -1.346 118.628 119.914 0.100 0.000 2.379 87 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 87 V C 2.518 178.695 176.094 0.139 0.000 1.044 87 V CA 1.444 63.803 62.300 0.099 0.000 1.036 87 V CB -1.548 30.326 31.823 0.085 0.000 0.664 87 V HN -0.030 nan 8.190 nan 0.000 0.453 88 Y N 1.598 121.928 120.300 0.050 0.000 2.128 88 Y HA -0.265 4.283 4.550 -0.003 0.000 0.284 88 Y C 2.428 178.359 175.900 0.051 0.000 1.154 88 Y CA 2.152 60.285 58.100 0.055 0.000 1.149 88 Y CB -0.269 38.214 38.460 0.038 0.000 0.976 88 Y HN 0.289 nan 8.280 nan 0.000 0.505 89 D N -0.797 119.733 120.400 0.217 0.000 2.144 89 D HA -0.180 4.458 4.640 -0.002 0.000 0.199 89 D C 2.406 178.732 176.300 0.044 0.000 0.984 89 D CA 1.684 55.760 54.000 0.126 0.000 0.834 89 D CB -0.564 40.310 40.800 0.124 0.000 0.955 89 D HN 0.474 nan 8.370 nan 0.000 0.465 90 S N -0.500 115.229 115.700 0.048 0.000 2.474 90 S HA -0.043 4.426 4.470 -0.002 0.000 0.235 90 S C 1.019 175.646 174.600 0.046 0.000 0.997 90 S CA 0.127 58.353 58.200 0.043 0.000 0.949 90 S CB -0.254 62.973 63.200 0.045 0.000 0.766 90 S HN 0.109 nan 8.310 nan 0.000 0.517 91 L N 2.616 123.837 121.223 -0.004 0.000 2.387 91 L HA 0.412 4.751 4.340 -0.002 0.000 0.266 91 L C 0.509 177.338 176.870 -0.069 0.000 1.059 91 L CA -1.059 53.783 54.840 0.004 0.000 0.801 91 L CB 0.589 42.629 42.059 -0.032 0.000 1.223 91 L HN 0.326 nan 8.230 nan 0.000 0.456 92 D N 0.858 121.225 120.400 -0.055 0.000 2.371 92 D HA 0.064 4.703 4.640 -0.002 0.000 0.242 92 D C 0.790 176.994 176.300 -0.161 0.000 1.218 92 D CA -0.090 53.852 54.000 -0.097 0.000 0.945 92 D CB 1.385 42.123 40.800 -0.103 0.000 1.137 92 D HN 0.584 nan 8.370 nan 0.000 0.464 93 A N 0.886 123.626 122.820 -0.134 0.000 1.940 93 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 93 A C 2.361 179.831 177.584 -0.190 0.000 1.176 93 A CA 1.597 53.555 52.037 -0.132 0.000 0.631 93 A CB -0.869 18.102 19.000 -0.048 0.000 0.814 93 A HN 0.456 nan 8.150 nan 0.000 0.446 94 V N -0.078 119.660 119.914 -0.294 0.000 2.270 94 V HA -0.260 3.859 4.120 -0.002 0.000 0.245 94 V C 2.593 178.367 176.094 -0.533 0.000 1.043 94 V CA 2.181 64.143 62.300 -0.563 0.000 1.014 94 V CB -0.852 30.479 31.823 -0.821 0.000 0.645 94 V HN 0.524 nan 8.190 nan 0.000 0.447 95 R N -0.183 120.071 120.500 -0.410 0.000 2.105 95 R HA -0.152 4.187 4.340 -0.002 0.000 0.239 95 R C 2.511 178.692 176.300 -0.197 0.000 1.135 95 R CA 1.470 57.392 56.100 -0.298 0.000 0.967 95 R CB -0.376 29.813 30.300 -0.184 0.000 0.861 95 R HN 0.475 nan 8.270 nan 0.000 0.442 96 R N -0.262 120.098 120.500 -0.232 0.000 2.120 96 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 96 R C 2.333 178.580 176.300 -0.090 0.000 1.123 96 R CA 1.279 57.217 56.100 -0.270 0.000 0.975 96 R CB -0.310 29.674 30.300 -0.526 0.000 0.866 96 R HN 0.266 nan 8.270 nan 0.000 0.446 97 C N -0.289 118.920 119.300 -0.150 0.000 2.440 97 C HA 0.003 4.462 4.460 -0.002 0.000 0.278 97 C C 2.857 177.751 174.990 -0.159 0.000 1.295 97 C CA 0.665 59.629 59.018 -0.089 0.000 1.738 97 C CB -0.766 26.955 27.740 -0.032 0.000 1.987 97 C HN 0.588 nan 8.230 nan 0.000 0.492 98 A N -0.091 122.508 122.820 -0.367 0.000 1.972 98 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 98 A C 2.005 179.374 177.584 -0.357 0.000 1.169 98 A CA 1.454 53.133 52.037 -0.596 0.000 0.635 98 A CB -0.508 17.639 19.000 -1.422 0.000 0.810 98 A HN 0.501 nan 8.150 nan 0.000 0.446 99 L N -0.082 121.121 121.223 -0.033 0.000 2.109 99 L HA -0.009 4.330 4.340 -0.002 0.000 0.207 99 L C 2.209 179.158 176.870 0.132 0.000 1.086 99 L CA 1.389 56.369 54.840 0.234 0.000 0.760 99 L CB -0.327 41.937 42.059 0.342 0.000 0.910 99 L HN 0.439 nan 8.230 nan 0.000 0.437 100 I N -0.567 120.072 120.570 0.115 0.000 2.226 100 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 100 I C 2.368 178.536 176.117 0.085 0.000 1.100 100 I CA 1.327 62.680 61.300 0.089 0.000 1.374 100 I CB -0.723 37.308 38.000 0.053 0.000 1.057 100 I HN 0.436 nan 8.210 nan 0.000 0.413 101 N N 1.664 120.387 118.700 0.039 0.000 2.007 101 N HA -0.230 4.509 4.740 -0.002 0.000 0.197 101 N C 2.005 177.604 175.510 0.148 0.000 1.050 101 N CA 1.988 55.078 53.050 0.067 0.000 0.856 101 N CB -0.189 38.324 38.487 0.042 0.000 1.050 101 N HN 0.252 nan 8.380 nan 0.000 0.423 102 M N 0.273 119.917 119.600 0.073 0.000 2.082 102 M HA -0.188 4.291 4.480 -0.002 0.000 0.258 102 M C 2.298 178.571 176.300 -0.044 0.000 1.069 102 M CA 1.488 56.752 55.300 -0.061 0.000 1.102 102 M CB -0.365 32.109 32.600 -0.209 0.000 1.336 102 M HN 0.012 nan 8.290 nan 0.000 0.404 103 V N -0.288 119.634 119.914 0.013 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 103 V C 2.087 178.224 176.094 0.073 0.000 1.051 103 V CA 1.874 64.182 62.300 0.013 0.000 1.036 103 V CB -0.853 30.981 31.823 0.018 0.000 0.654 103 V HN 0.387 nan 8.190 nan 0.000 0.451 104 F N 1.960 121.908 119.950 -0.003 0.000 2.126 104 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 104 F C 2.097 177.926 175.800 0.048 0.000 1.096 104 F CA 1.869 59.889 58.000 0.032 0.000 1.255 104 F CB -0.551 38.486 39.000 0.063 0.000 0.997 104 F HN 0.143 nan 8.300 nan 0.000 0.479 105 G N -0.099 108.889 108.800 0.313 0.000 2.492 105 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.214 105 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.214 105 G C 1.498 176.446 174.900 0.080 0.000 1.147 105 G CA 0.575 45.813 45.100 0.230 0.000 0.809 105 G HN 0.493 nan 8.290 nan 0.000 0.533 106 M N -0.097 119.507 119.600 0.008 0.000 2.313 106 M HA 0.473 4.951 4.480 -0.002 0.000 0.273 106 M C 0.737 177.011 176.300 -0.045 0.000 1.049 106 M CA 0.706 55.986 55.300 -0.032 0.000 1.004 106 M CB 0.816 33.335 32.600 -0.134 0.000 1.461 106 M HN 0.344 nan 8.290 nan 0.000 0.514 107 G N 2.036 110.800 108.800 -0.060 0.000 2.785 107 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.685 107 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.685 107 G C -0.094 174.775 174.900 -0.051 0.000 1.480 107 G CA 0.155 45.218 45.100 -0.061 0.000 0.915 107 G HN 0.640 nan 8.290 nan 0.000 0.576 108 E N -0.474 119.700 120.200 -0.043 0.000 2.085 108 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 108 E C 2.569 179.156 176.600 -0.020 0.000 0.994 108 E CA 2.168 58.548 56.400 -0.033 0.000 0.801 108 E CB -0.178 29.503 29.700 -0.032 0.000 0.743 108 E HN 0.632 nan 8.360 nan 0.000 0.453 109 T N -0.398 114.148 114.554 -0.014 0.000 2.746 109 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 109 T C 1.651 176.368 174.700 0.029 0.000 1.039 109 T CA 1.114 63.216 62.100 0.004 0.000 1.142 109 T CB -0.526 68.342 68.868 0.001 0.000 0.866 109 T HN 0.406 nan 8.240 nan 0.000 0.444 110 G N 1.089 109.904 108.800 0.024 0.000 2.421 110 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.216 110 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.216 110 G C 1.703 176.659 174.900 0.093 0.000 1.171 110 G CA 0.877 46.021 45.100 0.072 0.000 0.775 110 G HN 0.431 nan 8.290 nan 0.000 0.543 111 V N 1.697 121.572 119.914 -0.064 0.000 2.343 111 V HA -0.116 4.003 4.120 -0.002 0.000 0.247 111 V C 3.301 179.407 176.094 0.019 0.000 1.051 111 V CA 1.870 64.066 62.300 -0.172 0.000 1.036 111 V CB -0.880 30.814 31.823 -0.215 0.000 0.654 111 V HN 0.460 nan 8.190 nan 0.000 0.451 112 A N 0.558 123.401 122.820 0.037 0.000 2.125 112 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 112 A C 2.239 179.885 177.584 0.103 0.000 1.156 112 A CA 1.571 53.642 52.037 0.056 0.000 0.671 112 A CB -0.842 18.176 19.000 0.031 0.000 0.794 112 A HN 0.564 nan 8.150 nan 0.000 0.459 113 G N -2.007 106.893 108.800 0.167 0.000 2.744 113 G HA2 0.124 4.083 3.960 -0.002 0.000 0.211 113 G HA3 0.124 4.083 3.960 -0.002 0.000 0.211 113 G C 0.385 175.383 174.900 0.164 0.000 1.143 113 G CA -0.018 45.170 45.100 0.148 0.000 0.788 113 G HN 0.367 nan 8.290 nan 0.000 0.534 114 F N 2.198 122.126 119.950 -0.037 0.000 2.859 114 F HA 0.232 4.757 4.527 -0.003 0.000 0.315 114 F C 2.060 177.837 175.800 -0.040 0.000 1.207 114 F CA -0.660 57.316 58.000 -0.039 0.000 1.370 114 F CB -0.798 38.164 39.000 -0.064 0.000 1.314 114 F HN -0.071 nan 8.300 nan 0.000 0.555 115 T N 0.126 114.726 114.554 0.077 0.000 2.602 115 T HA -0.327 4.022 4.350 -0.002 0.000 0.264 115 T C 2.012 176.721 174.700 0.015 0.000 1.085 115 T CA 2.249 64.368 62.100 0.032 0.000 1.164 115 T CB -0.121 68.748 68.868 0.002 0.000 0.860 115 T HN 0.362 nan 8.240 nan 0.000 0.442 116 N N 0.685 119.383 118.700 -0.003 0.000 2.188 116 N HA -0.008 4.731 4.740 -0.002 0.000 0.184 116 N C 2.194 177.700 175.510 -0.007 0.000 1.018 116 N CA 1.010 54.052 53.050 -0.013 0.000 0.858 116 N CB -0.539 37.931 38.487 -0.028 0.000 0.989 116 N HN 0.318 nan 8.380 nan 0.000 0.426 117 S N 1.464 117.180 115.700 0.027 0.000 2.368 117 S HA 0.038 4.507 4.470 -0.002 0.000 0.225 117 S C 2.158 176.735 174.600 -0.038 0.000 1.030 117 S CA 0.571 58.782 58.200 0.019 0.000 0.999 117 S CB -0.270 62.996 63.200 0.109 0.000 0.844 117 S HN 0.235 nan 8.310 nan 0.000 0.459 118 L N 1.109 122.327 121.223 -0.010 0.000 2.042 118 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 118 L C 2.807 179.654 176.870 -0.038 0.000 1.076 118 L CA 1.333 56.156 54.840 -0.029 0.000 0.749 118 L CB -0.461 41.603 42.059 0.009 0.000 0.893 118 L HN 0.273 nan 8.230 nan 0.000 0.432 119 R N 0.375 120.855 120.500 -0.033 0.000 2.092 119 R HA -0.139 4.199 4.340 -0.002 0.000 0.231 119 R C 2.272 178.525 176.300 -0.078 0.000 1.119 119 R CA 1.325 57.398 56.100 -0.046 0.000 0.970 119 R CB -0.095 30.184 30.300 -0.035 0.000 0.864 119 R HN 0.331 nan 8.270 nan 0.000 0.440 120 M N 0.415 119.964 119.600 -0.085 0.000 2.132 120 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 120 M C 2.247 178.436 176.300 -0.184 0.000 1.065 120 M CA 1.473 56.699 55.300 -0.125 0.000 1.122 120 M CB -0.222 32.322 32.600 -0.094 0.000 1.365 120 M HN 0.133 nan 8.290 nan 0.000 0.411 121 L N -0.216 120.925 121.223 -0.137 0.000 2.093 121 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 121 L C 2.665 179.451 176.870 -0.142 0.000 1.085 121 L CA 1.260 56.034 54.840 -0.110 0.000 0.755 121 L CB -0.656 41.379 42.059 -0.040 0.000 0.904 121 L HN 0.399 nan 8.230 nan 0.000 0.435 122 Q N -0.030 119.712 119.800 -0.097 0.000 2.170 122 Q HA -0.230 4.109 4.340 -0.002 0.000 0.203 122 Q C 1.813 177.729 176.000 -0.140 0.000 0.976 122 Q CA 1.309 57.069 55.803 -0.073 0.000 0.858 122 Q CB 0.132 28.845 28.738 -0.042 0.000 0.907 122 Q HN 0.573 nan 8.270 nan 0.000 0.433 123 Q N -0.305 119.375 119.800 -0.200 0.000 2.403 123 Q HA 0.033 4.372 4.340 -0.002 0.000 0.203 123 Q C -0.386 175.382 176.000 -0.387 0.000 0.932 123 Q CA 0.084 55.750 55.803 -0.228 0.000 0.945 123 Q CB 0.530 29.160 28.738 -0.179 0.000 1.045 123 Q HN 0.137 nan 8.270 nan 0.000 0.511 124 K N -0.030 119.979 120.400 -0.653 0.000 3.160 124 K HA -0.214 4.105 4.320 -0.002 0.000 0.280 124 K C -0.510 175.231 176.600 -1.432 0.000 1.154 124 K CA 0.654 56.112 56.287 -1.382 0.000 0.822 124 K CB -1.391 30.627 32.500 -0.804 0.000 1.239 124 K HN 0.292 nan 8.250 nan 0.000 0.489 125 R N 0.512 120.514 120.500 -0.830 0.000 4.071 125 R HA 0.086 4.424 4.340 -0.002 0.000 0.220 125 R C 0.891 177.030 176.300 -0.268 0.000 1.614 125 R CA -0.283 55.538 56.100 -0.465 0.000 1.505 125 R CB -0.319 29.829 30.300 -0.254 0.000 1.384 125 R HN 0.256 nan 8.270 nan 0.000 0.758 126 W N 0.592 121.889 121.300 -0.006 0.000 2.301 126 W HA -0.271 4.388 4.660 -0.000 0.000 0.325 126 W C 1.323 177.852 176.519 0.016 0.000 1.250 126 W CA 0.833 58.184 57.345 0.010 0.000 1.261 126 W CB -0.271 29.205 29.460 0.027 0.000 1.157 126 W HN 0.338 nan 8.180 nan 0.000 0.473 127 D N 0.027 120.555 120.400 0.213 0.000 2.117 127 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 127 D C 1.836 178.182 176.300 0.076 0.000 0.987 127 D CA 1.773 55.849 54.000 0.127 0.000 0.829 127 D CB -0.555 40.298 40.800 0.089 0.000 0.961 127 D HN 0.346 nan 8.370 nan 0.000 0.460 128 E N 0.663 120.886 120.200 0.038 0.000 2.072 128 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 128 E C 2.138 178.749 176.600 0.019 0.000 0.985 128 E CA 1.018 57.424 56.400 0.010 0.000 0.801 128 E CB -0.135 29.551 29.700 -0.023 0.000 0.750 128 E HN 0.209 nan 8.360 nan 0.000 0.452 129 A N 1.711 124.547 122.820 0.026 0.000 1.908 129 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 129 A C 2.438 180.063 177.584 0.069 0.000 1.181 129 A CA 1.806 53.859 52.037 0.025 0.000 0.627 129 A CB -0.797 18.210 19.000 0.011 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.445 130 A N -0.730 122.158 122.820 0.114 0.000 1.933 130 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 130 A C 2.242 179.870 177.584 0.074 0.000 1.175 130 A CA 1.803 53.922 52.037 0.137 0.000 0.628 130 A CB -0.844 18.247 19.000 0.151 0.000 0.814 130 A HN 0.383 nan 8.150 nan 0.000 0.444 131 V N 0.917 120.854 119.914 0.038 0.000 2.307 131 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 131 V C 2.495 178.581 176.094 -0.014 0.000 1.045 131 V CA 2.072 64.367 62.300 -0.007 0.000 1.024 131 V CB -0.859 30.960 31.823 -0.006 0.000 0.651 131 V HN 0.739 nan 8.190 nan 0.000 0.449 132 N N 0.165 118.873 118.700 0.014 0.000 2.166 132 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 132 N C 1.894 177.448 175.510 0.074 0.000 1.019 132 N CA 1.325 54.387 53.050 0.019 0.000 0.856 132 N CB -0.053 38.444 38.487 0.016 0.000 0.993 132 N HN 0.419 nan 8.380 nan 0.000 0.426 133 L N 0.713 122.025 121.223 0.149 0.000 2.131 133 L HA -0.098 4.241 4.340 -0.002 0.000 0.210 133 L C 2.401 179.449 176.870 0.297 0.000 1.092 133 L CA 1.030 56.071 54.840 0.335 0.000 0.759 133 L CB -0.364 41.927 42.059 0.387 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.523 122.296 122.820 -0.001 0.000 2.168 134 A HA -0.107 4.212 4.320 -0.002 0.000 0.215 134 A C 1.488 178.882 177.584 -0.317 0.000 1.152 134 A CA 0.705 52.471 52.037 -0.451 0.000 0.716 134 A CB -0.234 18.265 19.000 -0.834 0.000 0.794 134 A HN 0.220 nan 8.150 nan 0.000 0.465 135 K N 1.539 121.894 120.400 -0.074 0.000 3.192 135 K HA 0.178 4.497 4.320 -0.002 0.000 0.269 135 K C -0.410 176.216 176.600 0.043 0.000 1.270 135 K CA 0.157 56.429 56.287 -0.025 0.000 1.249 135 K CB -0.031 32.448 32.500 -0.035 0.000 1.528 135 K HN 0.530 nan 8.250 nan 0.000 0.360 136 S N -1.798 113.996 115.700 0.156 0.000 2.595 136 S HA 0.334 4.803 4.470 -0.002 0.000 0.281 136 S C 0.670 175.430 174.600 0.267 0.000 1.117 136 S CA -1.153 57.173 58.200 0.210 0.000 0.873 136 S CB 2.059 65.523 63.200 0.439 0.000 1.108 136 S HN 0.330 nan 8.310 nan 0.000 0.477 137 R N -0.256 120.378 120.500 0.223 0.000 2.091 137 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 137 R C 1.879 178.365 176.300 0.310 0.000 1.136 137 R CA 2.078 58.308 56.100 0.217 0.000 0.959 137 R CB -0.506 29.901 30.300 0.180 0.000 0.856 137 R HN 0.832 nan 8.270 nan 0.000 0.437 138 W N 0.665 122.098 121.300 0.221 0.000 2.318 138 W HA -0.322 4.338 4.660 -0.000 0.000 0.313 138 W C 1.930 178.581 176.519 0.219 0.000 1.221 138 W CA 2.047 59.533 57.345 0.235 0.000 1.266 138 W CB -0.960 28.703 29.460 0.338 0.000 1.150 138 W HN 0.220 nan 8.180 nan 0.000 0.496 139 Y N 1.703 122.006 120.300 0.005 0.000 2.200 139 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 139 Y C 2.358 178.166 175.900 -0.153 0.000 1.137 139 Y CA 2.553 60.483 58.100 -0.285 0.000 1.163 139 Y CB -0.929 37.492 38.460 -0.065 0.000 0.988 139 Y HN -0.067 nan 8.280 nan 0.000 0.518 140 N N -0.041 118.726 118.700 0.112 0.000 2.244 140 N HA -0.159 4.580 4.740 -0.002 0.000 0.183 140 N C 1.621 177.092 175.510 -0.065 0.000 1.016 140 N CA 1.307 54.374 53.050 0.028 0.000 0.866 140 N CB -0.165 38.398 38.487 0.126 0.000 0.980 140 N HN 0.538 nan 8.380 nan 0.000 0.430 141 Q N -0.057 119.724 119.800 -0.031 0.000 2.062 141 Q HA -0.001 4.338 4.340 -0.002 0.000 0.196 141 Q C 0.610 176.545 176.000 -0.109 0.000 0.967 141 Q CA 1.038 56.819 55.803 -0.037 0.000 0.832 141 Q CB -0.182 28.576 28.738 0.034 0.000 0.899 141 Q HN 0.416 nan 8.270 nan 0.000 0.442 142 T N -1.532 112.903 114.554 -0.199 0.000 3.317 142 T HA 0.301 4.650 4.350 -0.002 0.000 0.361 142 T C -2.356 172.093 174.700 -0.418 0.000 1.499 142 T CA -1.658 60.300 62.100 -0.237 0.000 1.529 142 T CB 1.540 70.318 68.868 -0.151 0.000 0.997 142 T HN -0.116 nan 8.240 nan 0.000 0.624 143 P HA -0.118 nan 4.420 nan 0.000 0.216 143 P C 1.119 178.137 177.300 -0.470 0.000 1.153 143 P CA 1.184 63.859 63.100 -0.708 0.000 0.848 143 P CB 0.094 31.398 31.700 -0.659 0.000 0.787 144 N N -0.171 118.356 118.700 -0.288 0.000 2.142 144 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 144 N C 2.094 177.500 175.510 -0.174 0.000 1.023 144 N CA 0.809 53.742 53.050 -0.195 0.000 0.852 144 N CB -0.390 38.015 38.487 -0.136 0.000 0.998 144 N HN 0.160 nan 8.380 nan 0.000 0.424 145 R N 1.366 121.769 120.500 -0.162 0.000 2.073 145 R HA 0.053 4.392 4.340 -0.002 0.000 0.229 145 R C 2.189 178.411 176.300 -0.130 0.000 1.120 145 R CA 1.292 57.341 56.100 -0.085 0.000 0.967 145 R CB -0.326 29.978 30.300 0.006 0.000 0.862 145 R HN 0.105 nan 8.270 nan 0.000 0.436 146 A N 1.410 123.981 122.820 -0.414 0.000 1.908 146 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 146 A C 2.099 179.569 177.584 -0.191 0.000 1.181 146 A CA 1.832 53.442 52.037 -0.712 0.000 0.627 146 A CB -0.499 17.596 19.000 -1.508 0.000 0.818 146 A HN 0.439 nan 8.150 nan 0.000 0.445 147 K N -0.900 119.428 120.400 -0.120 0.000 2.097 147 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 147 K C 2.394 179.002 176.600 0.012 0.000 1.049 147 K CA 1.273 57.581 56.287 0.034 0.000 0.933 147 K CB -0.161 32.335 32.500 -0.007 0.000 0.717 147 K HN 0.398 nan 8.250 nan 0.000 0.442 148 R N 0.241 120.703 120.500 -0.063 0.000 2.070 148 R HA -0.128 4.211 4.340 -0.002 0.000 0.233 148 R C 2.272 178.597 176.300 0.043 0.000 1.137 148 R CA 1.506 57.526 56.100 -0.133 0.000 0.945 148 R CB -0.477 29.621 30.300 -0.337 0.000 0.845 148 R HN 0.031 nan 8.270 nan 0.000 0.430 149 V N 1.479 121.491 119.914 0.163 0.000 2.295 149 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 149 V C 2.293 178.498 176.094 0.184 0.000 1.049 149 V CA 1.788 64.214 62.300 0.210 0.000 1.024 149 V CB -0.404 31.658 31.823 0.398 0.000 0.648 149 V HN 0.308 nan 8.190 nan 0.000 0.447 150 I N -0.118 120.642 120.570 0.316 0.000 2.361 150 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 150 I C 2.451 178.710 176.117 0.237 0.000 1.133 150 I CA 1.680 63.207 61.300 0.379 0.000 1.413 150 I CB -0.546 37.659 38.000 0.342 0.000 1.073 150 I HN 0.324 nan 8.210 nan 0.000 0.424 151 T N -0.176 114.453 114.554 0.126 0.000 2.857 151 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 151 T C 1.910 176.618 174.700 0.014 0.000 1.048 151 T CA 1.701 63.840 62.100 0.064 0.000 1.139 151 T CB -0.161 68.719 68.868 0.020 0.000 0.874 151 T HN 0.351 nan 8.240 nan 0.000 0.455 152 T N 1.761 116.303 114.554 -0.020 0.000 2.746 152 T HA -0.037 4.312 4.350 -0.002 0.000 0.267 152 T C 1.526 176.097 174.700 -0.214 0.000 1.039 152 T CA 0.959 62.963 62.100 -0.161 0.000 1.142 152 T CB -0.416 68.336 68.868 -0.194 0.000 0.866 152 T HN 0.228 nan 8.240 nan 0.000 0.444 153 F N 1.402 121.311 119.950 -0.069 0.000 2.113 153 F HA 0.075 4.602 4.527 -0.001 0.000 0.297 153 F C 2.582 178.287 175.800 -0.159 0.000 1.103 153 F CA 0.643 58.586 58.000 -0.094 0.000 1.248 153 F CB -0.511 38.529 39.000 0.067 0.000 0.999 153 F HN -0.018 nan 8.300 nan 0.000 0.475 154 R N -0.112 120.484 120.500 0.160 0.000 2.081 154 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 154 R C 2.155 178.411 176.300 -0.074 0.000 1.131 154 R CA 2.166 58.333 56.100 0.110 0.000 0.960 154 R CB -0.427 29.951 30.300 0.129 0.000 0.856 154 R HN 0.447 nan 8.270 nan 0.000 0.436 155 T N -4.589 109.882 114.554 -0.138 0.000 3.039 155 T HA 0.179 4.527 4.350 -0.002 0.000 0.250 155 T C 1.372 175.885 174.700 -0.311 0.000 1.052 155 T CA 0.714 62.703 62.100 -0.184 0.000 1.125 155 T CB 0.511 69.318 68.868 -0.101 0.000 0.908 155 T HN 0.406 nan 8.240 nan 0.000 0.473 156 G N 1.639 110.203 108.800 -0.393 0.000 2.148 156 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.254 156 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.254 156 G C 0.287 174.965 174.900 -0.370 0.000 0.981 156 G CA 0.892 45.733 45.100 -0.432 0.000 0.670 156 G HN 1.278 nan 8.290 nan 0.000 0.528 157 T N -4.284 110.087 114.554 -0.306 0.000 2.926 157 T HA 0.577 4.926 4.350 -0.002 0.000 0.289 157 T C 0.268 174.829 174.700 -0.233 0.000 1.054 157 T CA -0.554 61.400 62.100 -0.243 0.000 1.015 157 T CB 1.436 70.258 68.868 -0.076 0.000 1.167 157 T HN 0.320 nan 8.240 nan 0.000 0.526 158 W N 0.659 121.967 121.300 0.013 0.000 3.364 158 W HA 0.249 4.909 4.660 -0.001 0.000 0.397 158 W C 0.751 177.331 176.519 0.101 0.000 1.107 158 W CA -0.651 56.742 57.345 0.080 0.000 1.892 158 W CB 0.034 29.524 29.460 0.049 0.000 1.027 158 W HN 0.758 nan 8.180 nan 0.000 0.761 159 D N 0.871 121.400 120.400 0.216 0.000 2.116 159 D HA -0.246 4.393 4.640 -0.002 0.000 0.193 159 D C 2.242 178.598 176.300 0.094 0.000 0.998 159 D CA 1.888 55.967 54.000 0.130 0.000 0.836 159 D CB -0.643 40.192 40.800 0.058 0.000 0.951 159 D HN 0.219 nan 8.370 nan 0.000 0.449 160 A N -0.412 122.436 122.820 0.046 0.000 2.070 160 A HA -0.171 4.148 4.320 -0.002 0.000 0.220 160 A C 1.585 178.992 177.584 -0.295 0.000 1.159 160 A CA 1.027 52.978 52.037 -0.143 0.000 0.656 160 A CB -0.657 18.209 19.000 -0.224 0.000 0.800 160 A HN 0.297 nan 8.150 nan 0.000 0.453 161 Y N -0.334 120.032 120.300 0.109 0.000 2.478 161 Y HA 0.065 4.614 4.550 -0.002 0.000 0.261 161 Y C 2.131 178.054 175.900 0.039 0.000 1.127 161 Y CA 0.861 59.007 58.100 0.077 0.000 1.288 161 Y CB 0.142 38.664 38.460 0.103 0.000 1.084 161 Y HN 0.476 nan 8.280 nan 0.000 0.530 162 K N 0.246 120.745 120.400 0.165 0.000 2.283 162 K HA -0.151 4.168 4.320 -0.002 0.000 0.202 162 K C 1.341 177.973 176.600 0.053 0.000 1.048 162 K CA 1.346 57.694 56.287 0.102 0.000 0.948 162 K CB -0.182 32.381 32.500 0.106 0.000 0.742 162 K HN 0.021 nan 8.250 nan 0.000 0.458 163 N N 0.368 119.088 118.700 0.034 0.000 2.116 163 N HA -0.212 4.527 4.740 -0.002 0.000 0.178 163 N C 0.166 175.681 175.510 0.009 0.000 0.884 163 N CA 1.910 54.963 53.050 0.006 0.000 0.882 163 N CB -0.326 38.144 38.487 -0.029 0.000 1.026 163 N HN 0.280 nan 8.380 nan 0.000 0.875 164 L N 0.000 121.231 121.223 0.013 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.856 54.840 0.027 0.000 0.813 164 L CB 0.000 42.085 42.059 0.044 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502