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 113l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKRELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.733 176.300 -0.946 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 1 M CB 0.000 31.806 32.600 -1.324 0.000 1.302 2 N N 2.257 120.525 118.700 -0.720 0.000 2.853 2 N HA 0.523 5.262 4.740 -0.002 0.000 0.258 2 N C 0.004 175.347 175.510 -0.278 0.000 1.444 2 N CA -0.743 52.085 53.050 -0.369 0.000 0.837 2 N CB 0.446 38.884 38.487 -0.082 0.000 1.489 2 N HN 0.642 nan 8.380 nan 0.000 0.529 3 I N -0.298 120.225 120.570 -0.079 0.000 2.194 3 I HA -0.125 4.044 4.170 -0.002 0.000 0.246 3 I C 1.159 177.128 176.117 -0.247 0.000 1.093 3 I CA 1.567 62.769 61.300 -0.165 0.000 1.355 3 I CB -0.463 37.408 38.000 -0.214 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.923 120.785 119.950 -0.147 0.000 2.102 4 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 4 F C 2.507 178.334 175.800 0.046 0.000 1.105 4 F CA 1.924 59.874 58.000 -0.082 0.000 1.239 4 F CB -0.857 38.064 39.000 -0.132 0.000 0.991 4 F HN 0.127 nan 8.300 nan 0.000 0.474 5 E N -0.216 120.043 120.200 0.097 0.000 2.106 5 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 5 E C 2.194 178.743 176.600 -0.085 0.000 0.984 5 E CA 1.114 57.509 56.400 -0.008 0.000 0.806 5 E CB -0.285 29.341 29.700 -0.123 0.000 0.750 5 E HN 0.431 nan 8.360 nan 0.000 0.458 6 M N 0.727 120.195 119.600 -0.220 0.000 2.086 6 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 6 M C 2.074 178.300 176.300 -0.124 0.000 1.067 6 M CA 1.510 56.602 55.300 -0.348 0.000 1.116 6 M CB 0.031 32.360 32.600 -0.452 0.000 1.348 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.280 120.895 121.223 -0.080 0.000 2.201 7 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 7 L C 2.569 179.406 176.870 -0.055 0.000 1.105 7 L CA 0.954 55.748 54.840 -0.078 0.000 0.775 7 L CB -0.535 41.392 42.059 -0.222 0.000 0.913 7 L HN 0.336 nan 8.230 nan 0.000 0.440 8 R N 0.723 121.225 120.500 0.003 0.000 2.115 8 R HA -0.100 4.239 4.340 -0.002 0.000 0.230 8 R C 1.997 178.282 176.300 -0.025 0.000 1.111 8 R CA 1.426 57.480 56.100 -0.078 0.000 0.976 8 R CB -0.353 29.945 30.300 -0.003 0.000 0.870 8 R HN 0.259 nan 8.270 nan 0.000 0.445 9 I N 0.434 121.027 120.570 0.038 0.000 2.286 9 I HA -0.192 3.978 4.170 -0.002 0.000 0.245 9 I C 1.335 177.507 176.117 0.093 0.000 1.104 9 I CA 1.318 62.669 61.300 0.084 0.000 1.397 9 I CB -0.186 37.926 38.000 0.187 0.000 1.072 9 I HN 0.173 nan 8.210 nan 0.000 0.417 10 D N 0.345 120.822 120.400 0.128 0.000 2.183 10 D HA -0.111 4.528 4.640 -0.002 0.000 0.203 10 D C 2.035 178.385 176.300 0.085 0.000 0.969 10 D CA 1.026 55.103 54.000 0.128 0.000 0.842 10 D CB 0.028 40.940 40.800 0.188 0.000 0.957 10 D HN 0.333 nan 8.370 nan 0.000 0.484 11 E N -0.055 120.173 120.200 0.048 0.000 2.340 11 E HA 0.233 4.582 4.350 -0.002 0.000 0.198 11 E C 1.350 177.957 176.600 0.011 0.000 0.961 11 E CA 0.464 56.903 56.400 0.065 0.000 0.905 11 E CB 0.879 30.625 29.700 0.077 0.000 0.884 11 E HN 0.175 nan 8.360 nan 0.000 0.491 12 G N 1.614 110.390 108.800 -0.040 0.000 2.741 12 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.222 12 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.222 12 G C -1.000 173.846 174.900 -0.092 0.000 1.364 12 G CA -0.146 44.911 45.100 -0.071 0.000 0.866 12 G HN 0.174 nan 8.290 nan 0.000 0.555 13 L N -0.151 121.016 121.223 -0.095 0.000 2.438 13 L HA 0.884 5.223 4.340 -0.002 0.000 0.270 13 L C -0.164 176.662 176.870 -0.073 0.000 0.972 13 L CA -0.672 54.125 54.840 -0.071 0.000 0.831 13 L CB 1.764 43.786 42.059 -0.063 0.000 1.273 13 L HN 0.810 nan 8.230 nan 0.000 0.405 14 R N 5.564 126.050 120.500 -0.023 0.000 2.538 14 R HA 0.472 4.811 4.340 -0.002 0.000 0.292 14 R C -0.050 176.307 176.300 0.095 0.000 1.008 14 R CA -0.699 55.391 56.100 -0.016 0.000 0.896 14 R CB 1.822 32.000 30.300 -0.204 0.000 1.187 14 R HN 0.715 nan 8.270 nan 0.000 0.440 15 L N 1.638 122.899 121.223 0.064 0.000 2.591 15 L HA 0.172 4.511 4.340 -0.002 0.000 0.228 15 L C 0.068 176.992 176.870 0.090 0.000 1.133 15 L CA 0.821 55.704 54.840 0.072 0.000 0.880 15 L CB -0.250 41.834 42.059 0.041 0.000 1.033 15 L HN 0.340 nan 8.230 nan 0.000 0.450 16 K N 0.429 120.905 120.400 0.126 0.000 2.375 16 K HA 0.497 4.816 4.320 -0.002 0.000 0.249 16 K C -0.430 176.298 176.600 0.213 0.000 0.942 16 K CA -0.938 55.428 56.287 0.130 0.000 0.806 16 K CB 2.703 35.260 32.500 0.095 0.000 1.227 16 K HN -0.128 nan 8.250 nan 0.000 0.430 17 I N 3.190 123.853 120.570 0.155 0.000 2.919 17 I HA -0.148 4.021 4.170 -0.002 0.000 0.303 17 I C -0.162 176.111 176.117 0.260 0.000 1.221 17 I CA 0.615 62.008 61.300 0.154 0.000 1.444 17 I CB -0.508 37.532 38.000 0.066 0.000 1.331 17 I HN 0.604 nan 8.210 nan 0.000 0.572 18 Y N 4.358 124.760 120.300 0.169 0.000 2.677 18 Y HA 0.648 5.197 4.550 -0.002 0.000 0.334 18 Y C -1.175 174.810 175.900 0.142 0.000 1.154 18 Y CA -1.611 56.572 58.100 0.139 0.000 1.070 18 Y CB 0.957 39.465 38.460 0.080 0.000 1.294 18 Y HN 0.271 nan 8.280 nan 0.000 0.475 19 K N 1.942 122.432 120.400 0.150 0.000 2.159 19 K HA 0.242 4.561 4.320 -0.002 0.000 0.266 19 K C -0.940 175.702 176.600 0.071 0.000 0.975 19 K CA -0.845 55.405 56.287 -0.061 0.000 0.865 19 K CB 1.361 33.774 32.500 -0.145 0.000 1.087 19 K HN 0.855 nan 8.250 nan 0.000 0.446 20 D N 0.360 120.728 120.400 -0.054 0.000 2.398 20 D HA -0.074 4.565 4.640 -0.002 0.000 0.264 20 D C 1.168 177.480 176.300 0.020 0.000 1.263 20 D CA -0.168 53.877 54.000 0.075 0.000 1.037 20 D CB 0.088 40.925 40.800 0.062 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -2.994 111.585 114.554 0.041 0.000 2.915 21 T HA -0.125 4.225 4.350 -0.002 0.000 0.269 21 T C 1.152 175.802 174.700 -0.083 0.000 1.071 21 T CA 0.874 62.972 62.100 -0.002 0.000 1.132 21 T CB -0.238 68.647 68.868 0.028 0.000 0.878 21 T HN 0.361 nan 8.240 nan 0.000 0.479 22 E N 0.940 121.043 120.200 -0.162 0.000 2.442 22 E HA 0.217 4.566 4.350 -0.002 0.000 0.195 22 E C 1.691 177.931 176.600 -0.601 0.000 1.030 22 E CA 0.662 56.852 56.400 -0.349 0.000 0.869 22 E CB 0.043 29.500 29.700 -0.404 0.000 0.857 22 E HN 0.771 nan 8.360 nan 0.000 0.505 23 G N 0.878 109.395 108.800 -0.473 0.000 2.144 23 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 23 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 23 G C -0.267 174.333 174.900 -0.500 0.000 0.988 23 G CA -0.099 44.739 45.100 -0.436 0.000 0.659 23 G HN 0.123 nan 8.290 nan 0.000 0.522 24 Y N -0.211 119.968 120.300 -0.203 0.000 2.320 24 Y HA 0.629 5.178 4.550 -0.002 0.000 0.324 24 Y C 0.777 176.511 175.900 -0.277 0.000 1.190 24 Y CA -1.811 56.145 58.100 -0.240 0.000 1.215 24 Y CB 0.384 38.772 38.460 -0.120 0.000 1.221 24 Y HN 0.148 nan 8.280 nan 0.000 0.486 25 Y N 1.412 121.759 120.300 0.079 0.000 2.569 25 Y HA 0.242 4.791 4.550 -0.002 0.000 0.332 25 Y C 0.576 176.396 175.900 -0.133 0.000 1.120 25 Y CA 0.116 58.186 58.100 -0.050 0.000 1.416 25 Y CB 0.001 38.452 38.460 -0.015 0.000 1.210 25 Y HN 0.527 nan 8.280 nan 0.000 0.528 26 T N 4.569 119.028 114.554 -0.159 0.000 2.864 26 T HA 0.730 5.079 4.350 -0.002 0.000 0.299 26 T C -1.159 173.332 174.700 -0.349 0.000 1.166 26 T CA -0.725 61.176 62.100 -0.332 0.000 1.007 26 T CB 2.151 70.661 68.868 -0.597 0.000 1.219 26 T HN 0.505 nan 8.240 nan 0.000 0.506 27 I N -0.598 119.934 120.570 -0.063 0.000 3.181 27 I HA 0.577 4.747 4.170 -0.002 0.000 0.311 27 I C 0.584 176.871 176.117 0.283 0.000 1.287 27 I CA 0.273 61.672 61.300 0.164 0.000 0.958 27 I CB 1.648 39.732 38.000 0.140 0.000 1.294 27 I HN 0.923 nan 8.210 nan 0.000 0.467 28 G N 3.797 112.755 108.800 0.264 0.000 2.556 28 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.283 28 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.283 28 G C -0.155 174.844 174.900 0.165 0.000 1.177 28 G CA 0.401 45.607 45.100 0.177 0.000 0.978 28 G HN 0.716 nan 8.290 nan 0.000 0.554 29 I N 2.657 123.281 120.570 0.091 0.000 2.325 29 I HA 0.488 4.657 4.170 -0.002 0.000 0.285 29 I C 1.375 177.618 176.117 0.210 0.000 1.128 29 I CA 1.010 62.280 61.300 -0.049 0.000 1.261 29 I CB 0.318 37.925 38.000 -0.655 0.000 1.529 29 I HN 1.811 nan 8.210 nan 0.000 0.557 30 G N 2.472 111.457 108.800 0.309 0.000 2.198 30 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.260 30 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.260 30 G C 0.189 175.234 174.900 0.243 0.000 1.025 30 G CA -0.075 45.245 45.100 0.367 0.000 0.769 30 G HN 0.695 nan 8.290 nan 0.000 0.507 31 H N -0.262 118.892 119.070 0.140 0.000 3.004 31 H HA 0.509 5.064 4.556 -0.002 0.000 0.267 31 H C 0.718 176.040 175.328 -0.011 0.000 1.165 31 H CA -0.759 55.318 56.048 0.049 0.000 1.450 31 H CB 0.321 30.133 29.762 0.083 0.000 1.488 31 H HN 0.364 nan 8.280 nan 0.000 0.478 32 L N 5.668 126.628 121.223 -0.438 0.000 2.513 32 L HA 0.034 4.373 4.340 -0.002 0.000 0.272 32 L C -0.083 176.587 176.870 -0.333 0.000 1.187 32 L CA 0.540 55.198 54.840 -0.302 0.000 0.895 32 L CB 0.226 42.131 42.059 -0.256 0.000 1.147 32 L HN 0.850 nan 8.230 nan 0.000 0.483 33 L N 3.166 124.319 121.223 -0.117 0.000 2.200 33 L HA 0.254 4.593 4.340 -0.002 0.000 0.200 33 L C 0.824 177.671 176.870 -0.037 0.000 1.072 33 L CA 0.745 55.567 54.840 -0.030 0.000 0.787 33 L CB -0.042 42.050 42.059 0.054 0.000 0.957 33 L HN 0.801 nan 8.230 nan 0.000 0.459 34 T N -1.858 112.684 114.554 -0.021 0.000 2.827 34 T HA 0.194 4.543 4.350 -0.002 0.000 0.328 34 T C -0.577 174.081 174.700 -0.070 0.000 1.598 34 T CA -0.649 61.428 62.100 -0.039 0.000 1.043 34 T CB 1.404 70.287 68.868 0.025 0.000 1.447 34 T HN 0.003 nan 8.240 nan 0.000 0.491 35 K N 1.064 121.348 120.400 -0.194 0.000 2.374 35 K HA 0.216 4.535 4.320 -0.002 0.000 0.196 35 K C 0.909 177.520 176.600 0.017 0.000 1.023 35 K CA -0.102 55.984 56.287 -0.335 0.000 1.103 35 K CB 0.445 32.585 32.500 -0.600 0.000 0.848 35 K HN 0.479 nan 8.250 nan 0.000 0.528 36 S N 1.674 117.412 115.700 0.062 0.000 2.576 36 S HA 0.130 4.599 4.470 -0.002 0.000 0.276 36 S C -1.840 172.894 174.600 0.223 0.000 1.339 36 S CA -1.285 56.982 58.200 0.112 0.000 1.039 36 S CB 0.858 64.101 63.200 0.071 0.000 0.902 36 S HN -0.127 nan 8.310 nan 0.000 0.516 37 P HA 0.063 nan 4.420 nan 0.000 0.233 37 P C 0.185 177.685 177.300 0.333 0.000 1.167 37 P CA 0.396 63.632 63.100 0.225 0.000 0.770 37 P CB -0.020 31.755 31.700 0.125 0.000 0.837 38 S N 0.405 116.234 115.700 0.214 0.000 2.455 38 S HA 0.087 4.556 4.470 -0.002 0.000 0.278 38 S C 1.156 175.722 174.600 -0.057 0.000 1.216 38 S CA -0.610 57.651 58.200 0.101 0.000 1.055 38 S CB -0.229 62.993 63.200 0.037 0.000 0.939 38 S HN -0.105 nan 8.310 nan 0.000 0.494 39 L N 6.047 127.169 121.223 -0.168 0.000 2.265 39 L HA -0.009 4.330 4.340 -0.002 0.000 0.215 39 L C 1.765 178.445 176.870 -0.317 0.000 1.117 39 L CA 1.763 56.289 54.840 -0.525 0.000 0.782 39 L CB -0.524 41.349 42.059 -0.309 0.000 0.914 39 L HN 0.667 nan 8.230 nan 0.000 0.441 40 N N -0.210 118.398 118.700 -0.153 0.000 2.290 40 N HA 0.009 4.748 4.740 -0.002 0.000 0.179 40 N C 1.820 177.278 175.510 -0.086 0.000 1.016 40 N CA 1.154 54.143 53.050 -0.101 0.000 0.871 40 N CB -0.118 38.337 38.487 -0.053 0.000 0.987 40 N HN 0.483 nan 8.380 nan 0.000 0.431 41 A N 1.227 124.005 122.820 -0.070 0.000 1.972 41 A HA 0.015 4.334 4.320 -0.002 0.000 0.219 41 A C 2.340 179.888 177.584 -0.061 0.000 1.169 41 A CA 1.737 53.749 52.037 -0.041 0.000 0.635 41 A CB -0.520 18.477 19.000 -0.006 0.000 0.810 41 A HN 0.305 nan 8.150 nan 0.000 0.446 42 A N -0.212 122.527 122.820 -0.135 0.000 1.898 42 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 42 A C 2.095 179.612 177.584 -0.112 0.000 1.181 42 A CA 1.738 53.683 52.037 -0.152 0.000 0.620 42 A CB -0.363 18.407 19.000 -0.382 0.000 0.819 42 A HN 0.513 nan 8.150 nan 0.000 0.442 43 K N -0.670 119.652 120.400 -0.130 0.000 2.148 43 K HA -0.060 4.259 4.320 -0.002 0.000 0.204 43 K C 2.278 178.853 176.600 -0.043 0.000 1.050 43 K CA 1.212 57.452 56.287 -0.078 0.000 0.942 43 K CB -0.115 32.340 32.500 -0.076 0.000 0.724 43 K HN 0.370 nan 8.250 nan 0.000 0.446 44 R N 0.670 121.145 120.500 -0.042 0.000 2.066 44 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 44 R C 2.125 178.418 176.300 -0.011 0.000 1.131 44 R CA 1.141 57.227 56.100 -0.024 0.000 0.955 44 R CB -0.004 30.283 30.300 -0.022 0.000 0.851 44 R HN 0.124 nan 8.270 nan 0.000 0.432 45 E N 0.706 120.901 120.200 -0.009 0.000 2.077 45 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 45 E C 1.983 178.598 176.600 0.025 0.000 0.989 45 E CA 0.878 57.285 56.400 0.011 0.000 0.800 45 E CB -0.238 29.472 29.700 0.017 0.000 0.746 45 E HN 0.138 nan 8.360 nan 0.000 0.452 46 L N 1.923 123.156 121.223 0.017 0.000 2.042 46 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 46 L C 1.592 178.468 176.870 0.009 0.000 1.076 46 L CA 1.921 56.774 54.840 0.022 0.000 0.749 46 L CB -0.446 41.621 42.059 0.013 0.000 0.893 46 L HN -0.052 nan 8.230 nan 0.000 0.432 47 D N -0.552 119.848 120.400 0.001 0.000 2.117 47 D HA -0.214 4.426 4.640 -0.002 0.000 0.198 47 D C 2.090 178.391 176.300 0.001 0.000 0.982 47 D CA 1.283 55.282 54.000 -0.001 0.000 0.828 47 D CB -0.056 40.742 40.800 -0.004 0.000 0.967 47 D HN 0.409 nan 8.370 nan 0.000 0.464 48 K N 0.974 121.377 120.400 0.004 0.000 2.032 48 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 48 K C 2.022 178.627 176.600 0.009 0.000 1.048 48 K CA 1.436 57.727 56.287 0.006 0.000 0.927 48 K CB -0.038 32.467 32.500 0.009 0.000 0.712 48 K HN 0.008 nan 8.250 nan 0.000 0.441 49 A N 0.917 123.745 122.820 0.014 0.000 1.933 49 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 49 A C 1.929 179.501 177.584 -0.019 0.000 1.175 49 A CA 1.246 53.285 52.037 0.003 0.000 0.628 49 A CB -0.292 18.713 19.000 0.009 0.000 0.814 49 A HN 0.327 nan 8.150 nan 0.000 0.444 50 I N -1.476 119.085 120.570 -0.014 0.000 3.228 50 I HA 0.119 4.288 4.170 -0.002 0.000 0.279 50 I C 1.729 177.842 176.117 -0.006 0.000 1.221 50 I CA 1.231 62.523 61.300 -0.014 0.000 1.458 50 I CB -1.357 36.637 38.000 -0.010 0.000 1.105 50 I HN 0.500 nan 8.210 nan 0.000 0.445 51 G N 3.145 111.943 108.800 -0.003 0.000 2.182 51 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.248 51 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.248 51 G C 0.360 175.260 174.900 -0.001 0.000 1.042 51 G CA 0.627 45.726 45.100 -0.002 0.000 0.775 51 G HN 0.623 nan 8.290 nan 0.000 0.501 52 R N -2.070 118.429 120.500 -0.001 0.000 2.728 52 R HA 0.479 4.819 4.340 -0.002 0.000 0.274 52 R C -1.307 174.992 176.300 -0.001 0.000 1.030 52 R CA -0.902 55.197 56.100 -0.001 0.000 0.876 52 R CB 0.166 30.466 30.300 -0.000 0.000 1.259 52 R HN 0.024 nan 8.270 nan 0.000 0.468 53 N N 0.563 119.262 118.700 -0.001 0.000 2.402 53 N HA 0.085 4.824 4.740 -0.002 0.000 0.252 53 N C 0.534 176.044 175.510 -0.001 0.000 1.118 53 N CA 0.271 53.319 53.050 -0.002 0.000 0.945 53 N CB 1.455 39.940 38.487 -0.003 0.000 1.147 53 N HN 0.664 nan 8.380 nan 0.000 0.495 54 T N -0.082 114.471 114.554 -0.001 0.000 3.040 54 T HA 0.073 4.422 4.350 -0.002 0.000 0.252 54 T C 0.721 175.421 174.700 0.001 0.000 1.064 54 T CA -0.073 62.028 62.100 0.002 0.000 1.110 54 T CB -0.066 68.805 68.868 0.004 0.000 0.921 54 T HN 0.478 nan 8.240 nan 0.000 0.480 55 N N 1.175 119.873 118.700 -0.004 0.000 2.756 55 N HA -0.137 4.602 4.740 -0.002 0.000 0.248 55 N C 0.900 176.408 175.510 -0.003 0.000 1.062 55 N CA 1.306 54.353 53.050 -0.006 0.000 0.696 55 N CB -1.693 36.793 38.487 -0.002 0.000 0.946 55 N HN 1.121 nan 8.380 nan 0.000 0.548 56 G N -2.241 106.556 108.800 -0.006 0.000 2.180 56 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.263 56 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.263 56 G C -0.018 174.896 174.900 0.023 0.000 0.989 56 G CA 0.688 45.789 45.100 0.002 0.000 0.692 56 G HN 0.882 nan 8.290 nan 0.000 0.526 57 V N 1.314 121.241 119.914 0.022 0.000 2.638 57 V HA 0.770 4.889 4.120 -0.002 0.000 0.306 57 V C 0.420 176.530 176.094 0.027 0.000 1.052 57 V CA -0.407 61.911 62.300 0.030 0.000 0.885 57 V CB 1.927 33.765 31.823 0.025 0.000 0.999 57 V HN 0.686 nan 8.190 nan 0.000 0.424 58 I N 1.257 121.847 120.570 0.034 0.000 3.206 58 I HA 0.921 5.090 4.170 -0.002 0.000 0.313 58 I C 0.155 176.289 176.117 0.027 0.000 1.103 58 I CA -0.600 60.717 61.300 0.028 0.000 0.985 58 I CB 2.602 40.620 38.000 0.030 0.000 1.240 58 I HN 0.650 nan 8.210 nan 0.000 0.464 59 T N -1.092 113.475 114.554 0.022 0.000 2.936 59 T HA 0.346 4.696 4.350 -0.002 0.000 0.282 59 T C 0.763 175.478 174.700 0.025 0.000 1.003 59 T CA -0.531 61.582 62.100 0.020 0.000 1.005 59 T CB 1.876 70.753 68.868 0.015 0.000 1.097 59 T HN 0.889 nan 8.240 nan 0.000 0.532 60 K N 0.243 120.656 120.400 0.022 0.000 2.044 60 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 60 K C 1.579 178.199 176.600 0.033 0.000 1.049 60 K CA 2.240 58.542 56.287 0.025 0.000 0.927 60 K CB -0.411 32.099 32.500 0.017 0.000 0.713 60 K HN 0.628 nan 8.250 nan 0.000 0.443 61 D N 0.485 120.901 120.400 0.026 0.000 2.133 61 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 61 D C 1.774 178.095 176.300 0.035 0.000 0.997 61 D CA 1.380 55.397 54.000 0.028 0.000 0.840 61 D CB -0.140 40.670 40.800 0.017 0.000 0.947 61 D HN 0.408 nan 8.370 nan 0.000 0.452 62 E N 0.369 120.586 120.200 0.028 0.000 2.077 62 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 62 E C 2.111 178.732 176.600 0.035 0.000 0.989 62 E CA 0.957 57.371 56.400 0.023 0.000 0.800 62 E CB -0.052 29.656 29.700 0.013 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.314 124.163 122.820 0.048 0.000 1.902 63 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 63 A C 1.897 179.556 177.584 0.126 0.000 1.181 63 A CA 1.495 53.574 52.037 0.070 0.000 0.623 63 A CB -0.362 18.673 19.000 0.059 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.728 119.549 120.200 0.128 0.000 2.152 64 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 64 E C 2.031 178.744 176.600 0.189 0.000 0.983 64 E CA 1.154 57.675 56.400 0.201 0.000 0.818 64 E CB -0.054 29.729 29.700 0.140 0.000 0.758 64 E HN 0.667 nan 8.360 nan 0.000 0.467 65 K N 0.945 121.411 120.400 0.110 0.000 2.057 65 K HA -0.101 4.219 4.320 -0.002 0.000 0.206 65 K C 2.010 178.668 176.600 0.096 0.000 1.050 65 K CA 0.753 57.088 56.287 0.081 0.000 0.935 65 K CB 0.051 32.574 32.500 0.038 0.000 0.715 65 K HN 0.063 nan 8.250 nan 0.000 0.439 66 L N 0.196 121.465 121.223 0.076 0.000 2.083 66 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 66 L C 2.394 179.410 176.870 0.243 0.000 1.083 66 L CA 0.842 55.699 54.840 0.028 0.000 0.752 66 L CB -0.516 41.437 42.059 -0.177 0.000 0.899 66 L HN 0.212 nan 8.230 nan 0.000 0.433 67 F N 1.653 121.694 119.950 0.152 0.000 2.075 67 F HA -0.218 4.308 4.527 -0.001 0.000 0.297 67 F C 2.475 178.456 175.800 0.301 0.000 1.113 67 F CA 1.460 59.618 58.000 0.264 0.000 1.218 67 F CB -0.630 38.515 39.000 0.242 0.000 0.984 67 F HN 0.116 nan 8.300 nan 0.000 0.472 68 N N 0.617 119.463 118.700 0.244 0.000 2.061 68 N HA -0.230 4.509 4.740 -0.002 0.000 0.193 68 N C 1.858 177.451 175.510 0.139 0.000 1.030 68 N CA 1.820 54.971 53.050 0.169 0.000 0.856 68 N CB -0.693 37.850 38.487 0.094 0.000 1.023 68 N HN 0.518 nan 8.380 nan 0.000 0.424 69 Q N 0.333 120.212 119.800 0.132 0.000 2.096 69 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 69 Q C 1.185 177.260 176.000 0.125 0.000 0.982 69 Q CA 1.298 57.164 55.803 0.106 0.000 0.850 69 Q CB -0.060 28.728 28.738 0.083 0.000 0.901 69 Q HN 0.368 nan 8.270 nan 0.000 0.422 70 D N -0.237 120.285 120.400 0.203 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 70 D C 1.975 178.413 176.300 0.230 0.000 0.978 70 D CA 0.846 54.982 54.000 0.228 0.000 0.833 70 D CB -0.074 40.930 40.800 0.341 0.000 0.961 70 D HN 0.060 nan 8.370 nan 0.000 0.470 71 V N 1.013 121.020 119.914 0.155 0.000 2.307 71 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 71 V C 2.141 178.226 176.094 -0.015 0.000 1.045 71 V CA 1.753 64.030 62.300 -0.039 0.000 1.024 71 V CB -0.480 31.002 31.823 -0.568 0.000 0.651 71 V HN 0.079 nan 8.190 nan 0.000 0.449 72 D N 0.516 120.930 120.400 0.022 0.000 2.104 72 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 72 D C 2.110 178.418 176.300 0.014 0.000 0.994 72 D CA 1.721 55.737 54.000 0.027 0.000 0.830 72 D CB -0.175 40.654 40.800 0.048 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.343 123.181 122.820 0.029 0.000 1.933 73 A HA 0.036 4.355 4.320 -0.002 0.000 0.218 73 A C 2.359 179.941 177.584 -0.002 0.000 1.175 73 A CA 2.238 54.282 52.037 0.012 0.000 0.628 73 A CB -1.047 17.964 19.000 0.018 0.000 0.814 73 A HN 0.334 nan 8.150 nan 0.000 0.444 74 A N -0.403 122.430 122.820 0.021 0.000 1.845 74 A HA -0.038 4.281 4.320 -0.002 0.000 0.215 74 A C 2.234 179.799 177.584 -0.031 0.000 1.195 74 A CA 1.910 53.960 52.037 0.021 0.000 0.616 74 A CB -1.161 17.903 19.000 0.107 0.000 0.832 74 A HN 0.433 nan 8.150 nan 0.000 0.443 75 V N 0.014 119.899 119.914 -0.049 0.000 2.252 75 V HA -0.327 3.792 4.120 -0.002 0.000 0.249 75 V C 2.674 178.675 176.094 -0.155 0.000 1.056 75 V CA 2.487 64.712 62.300 -0.124 0.000 1.022 75 V CB -0.869 30.901 31.823 -0.089 0.000 0.641 75 V HN 0.527 nan 8.190 nan 0.000 0.445 76 R N -0.136 120.311 120.500 -0.088 0.000 2.096 76 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 76 R C 2.459 178.714 176.300 -0.075 0.000 1.127 76 R CA 1.380 57.436 56.100 -0.074 0.000 0.968 76 R CB -0.764 29.512 30.300 -0.040 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.440 77 G N 0.930 109.692 108.800 -0.064 0.000 2.402 77 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.216 77 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.216 77 G C 1.419 176.276 174.900 -0.072 0.000 1.162 77 G CA 0.517 45.583 45.100 -0.055 0.000 0.777 77 G HN 0.159 nan 8.290 nan 0.000 0.539 78 I N 0.548 121.053 120.570 -0.108 0.000 2.163 78 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 78 I C 2.587 178.613 176.117 -0.151 0.000 1.085 78 I CA 0.907 62.126 61.300 -0.135 0.000 1.347 78 I CB -0.172 37.680 38.000 -0.246 0.000 1.044 78 I HN 0.114 nan 8.210 nan 0.000 0.408 79 L N -0.226 120.879 121.223 -0.197 0.000 2.362 79 L HA -0.131 4.208 4.340 -0.002 0.000 0.219 79 L C 2.368 179.192 176.870 -0.076 0.000 1.134 79 L CA 0.980 55.730 54.840 -0.150 0.000 0.807 79 L CB -0.499 41.466 42.059 -0.156 0.000 0.927 79 L HN 0.167 nan 8.230 nan 0.000 0.447 80 R N -0.543 119.919 120.500 -0.064 0.000 2.312 80 R HA 0.084 4.423 4.340 -0.002 0.000 0.205 80 R C 0.554 176.837 176.300 -0.028 0.000 0.904 80 R CA -0.141 55.936 56.100 -0.038 0.000 1.052 80 R CB 0.187 30.466 30.300 -0.035 0.000 1.014 80 R HN 0.231 nan 8.270 nan 0.000 0.503 81 N N 0.441 119.122 118.700 -0.031 0.000 2.426 81 N HA 0.087 4.826 4.740 -0.002 0.000 0.275 81 N C 0.380 175.886 175.510 -0.007 0.000 1.019 81 N CA 0.105 53.145 53.050 -0.017 0.000 0.941 81 N CB 1.822 40.298 38.487 -0.018 0.000 1.123 81 N HN 0.011 nan 8.380 nan 0.000 0.486 82 A N 4.600 127.418 122.820 -0.002 0.000 2.019 82 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 82 A C 1.760 179.349 177.584 0.010 0.000 1.164 82 A CA 1.281 53.320 52.037 0.004 0.000 0.644 82 A CB -0.035 18.966 19.000 0.003 0.000 0.805 82 A HN 0.795 nan 8.150 nan 0.000 0.449 83 K N -0.652 119.754 120.400 0.011 0.000 2.262 83 K HA 0.239 4.558 4.320 -0.002 0.000 0.200 83 K C 1.537 178.153 176.600 0.026 0.000 1.049 83 K CA 0.564 56.861 56.287 0.017 0.000 0.979 83 K CB -0.081 32.429 32.500 0.017 0.000 0.773 83 K HN 0.420 nan 8.250 nan 0.000 0.474 84 L N 1.056 122.294 121.223 0.025 0.000 2.202 84 L HA 0.014 4.353 4.340 -0.002 0.000 0.205 84 L C 2.555 179.465 176.870 0.067 0.000 1.083 84 L CA 0.654 55.519 54.840 0.041 0.000 0.790 84 L CB -0.282 41.790 42.059 0.022 0.000 0.942 84 L HN 0.090 nan 8.230 nan 0.000 0.452 85 K N 0.668 121.092 120.400 0.039 0.000 2.044 85 K HA -0.191 4.128 4.320 -0.002 0.000 0.210 85 K C -0.532 176.130 176.600 0.104 0.000 1.049 85 K CA 1.726 58.045 56.287 0.054 0.000 0.927 85 K CB -0.754 31.755 32.500 0.015 0.000 0.713 85 K HN 0.174 nan 8.250 nan 0.000 0.443 86 P HA -0.111 nan 4.420 nan 0.000 0.217 86 P C 1.512 178.864 177.300 0.086 0.000 1.150 86 P CA 0.967 64.109 63.100 0.070 0.000 0.832 86 P CB -0.009 31.716 31.700 0.042 0.000 0.787 87 V N -1.027 118.944 119.914 0.094 0.000 2.261 87 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 87 V C 2.429 178.613 176.094 0.150 0.000 1.047 87 V CA 1.829 64.191 62.300 0.103 0.000 1.015 87 V CB -1.611 30.265 31.823 0.088 0.000 0.642 87 V HN 0.002 nan 8.190 nan 0.000 0.446 88 Y N 1.444 121.776 120.300 0.052 0.000 2.128 88 Y HA -0.281 4.268 4.550 -0.003 0.000 0.284 88 Y C 2.445 178.376 175.900 0.053 0.000 1.154 88 Y CA 2.178 60.312 58.100 0.057 0.000 1.149 88 Y CB -0.319 38.166 38.460 0.041 0.000 0.976 88 Y HN 0.303 nan 8.280 nan 0.000 0.505 89 D N -0.814 119.730 120.400 0.239 0.000 2.182 89 D HA -0.177 4.462 4.640 -0.002 0.000 0.201 89 D C 2.398 178.735 176.300 0.062 0.000 0.986 89 D CA 1.635 55.721 54.000 0.142 0.000 0.847 89 D CB -0.501 40.372 40.800 0.122 0.000 0.942 89 D HN 0.482 nan 8.370 nan 0.000 0.467 90 S N -0.538 115.200 115.700 0.064 0.000 2.481 90 S HA -0.015 4.454 4.470 -0.002 0.000 0.231 90 S C 1.045 175.681 174.600 0.060 0.000 0.996 90 S CA -0.004 58.228 58.200 0.055 0.000 0.942 90 S CB -0.194 63.040 63.200 0.056 0.000 0.768 90 S HN 0.101 nan 8.310 nan 0.000 0.520 91 L N 2.743 123.977 121.223 0.018 0.000 2.439 91 L HA 0.381 4.720 4.340 -0.002 0.000 0.259 91 L C 0.589 177.422 176.870 -0.062 0.000 1.129 91 L CA -0.955 53.895 54.840 0.016 0.000 0.803 91 L CB 0.479 42.519 42.059 -0.032 0.000 1.161 91 L HN 0.382 nan 8.230 nan 0.000 0.462 92 D N 0.825 121.189 120.400 -0.060 0.000 2.377 92 D HA 0.092 4.731 4.640 -0.002 0.000 0.245 92 D C 0.759 176.958 176.300 -0.169 0.000 1.196 92 D CA -0.138 53.801 54.000 -0.102 0.000 0.962 92 D CB 1.436 42.171 40.800 -0.109 0.000 1.127 92 D HN 0.573 nan 8.370 nan 0.000 0.471 93 A N 0.803 123.540 122.820 -0.140 0.000 1.940 93 A HA -0.128 4.192 4.320 -0.002 0.000 0.219 93 A C 2.356 179.829 177.584 -0.186 0.000 1.176 93 A CA 1.611 53.571 52.037 -0.128 0.000 0.631 93 A CB -0.885 18.091 19.000 -0.039 0.000 0.814 93 A HN 0.450 nan 8.150 nan 0.000 0.446 94 V N -0.105 119.627 119.914 -0.303 0.000 2.270 94 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 94 V C 2.580 178.338 176.094 -0.560 0.000 1.043 94 V CA 2.212 64.154 62.300 -0.597 0.000 1.014 94 V CB -0.820 30.505 31.823 -0.830 0.000 0.645 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.353 119.888 120.500 -0.431 0.000 2.148 95 R HA -0.089 4.250 4.340 -0.002 0.000 0.227 95 R C 2.502 178.656 176.300 -0.242 0.000 1.103 95 R CA 1.048 56.936 56.100 -0.353 0.000 0.983 95 R CB -0.325 29.866 30.300 -0.182 0.000 0.874 95 R HN 0.472 nan 8.270 nan 0.000 0.451 96 R N 0.457 120.802 120.500 -0.258 0.000 2.091 96 R HA -0.107 4.232 4.340 -0.002 0.000 0.238 96 R C 2.353 178.586 176.300 -0.111 0.000 1.136 96 R CA 1.515 57.435 56.100 -0.300 0.000 0.959 96 R CB -0.365 29.608 30.300 -0.545 0.000 0.856 96 R HN 0.207 nan 8.270 nan 0.000 0.437 97 A N 1.037 123.777 122.820 -0.133 0.000 1.940 97 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 97 A C 2.336 179.839 177.584 -0.135 0.000 1.176 97 A CA 1.755 53.758 52.037 -0.057 0.000 0.631 97 A CB -0.644 18.406 19.000 0.083 0.000 0.814 97 A HN 0.426 nan 8.150 nan 0.000 0.446 98 A N -0.789 121.823 122.820 -0.347 0.000 1.933 98 A HA -0.008 4.311 4.320 -0.002 0.000 0.218 98 A C 2.112 179.547 177.584 -0.249 0.000 1.175 98 A CA 1.676 53.394 52.037 -0.532 0.000 0.628 98 A CB -0.501 17.643 19.000 -1.427 0.000 0.814 98 A HN 0.609 nan 8.150 nan 0.000 0.444 99 L N -0.218 121.006 121.223 0.001 0.000 2.072 99 L HA -0.013 4.326 4.340 -0.002 0.000 0.205 99 L C 2.189 179.141 176.870 0.136 0.000 1.079 99 L CA 1.483 56.469 54.840 0.244 0.000 0.752 99 L CB -0.354 41.900 42.059 0.326 0.000 0.906 99 L HN 0.418 nan 8.230 nan 0.000 0.436 100 I N -0.244 120.398 120.570 0.121 0.000 2.226 100 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 100 I C 2.375 178.541 176.117 0.082 0.000 1.100 100 I CA 1.340 62.699 61.300 0.098 0.000 1.374 100 I CB -0.582 37.459 38.000 0.069 0.000 1.057 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.373 120.097 118.700 0.040 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.002 0.000 0.191 101 N C 1.966 177.550 175.510 0.124 0.000 1.031 101 N CA 1.838 54.927 53.050 0.066 0.000 0.852 101 N CB -0.132 38.383 38.487 0.046 0.000 1.018 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N -0.001 119.625 119.600 0.044 0.000 2.108 102 M HA -0.147 4.332 4.480 -0.002 0.000 0.261 102 M C 2.216 178.476 176.300 -0.066 0.000 1.066 102 M CA 1.162 56.397 55.300 -0.108 0.000 1.107 102 M CB -0.161 32.263 32.600 -0.294 0.000 1.356 102 M HN -0.034 nan 8.290 nan 0.000 0.406 103 V N -0.278 119.639 119.914 0.006 0.000 2.343 103 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 103 V C 2.083 178.225 176.094 0.081 0.000 1.051 103 V CA 1.812 64.124 62.300 0.020 0.000 1.036 103 V CB -0.768 31.071 31.823 0.027 0.000 0.654 103 V HN 0.385 nan 8.190 nan 0.000 0.451 104 F N 0.590 120.538 119.950 -0.004 0.000 2.171 104 F HA -0.234 4.291 4.527 -0.002 0.000 0.300 104 F C 2.532 178.358 175.800 0.043 0.000 1.090 104 F CA 2.348 60.365 58.000 0.028 0.000 1.293 104 F CB -0.104 38.929 39.000 0.055 0.000 1.013 104 F HN 0.143 nan 8.300 nan 0.000 0.486 105 Q N 0.012 119.982 119.800 0.284 0.000 2.096 105 Q HA -0.132 4.207 4.340 -0.002 0.000 0.197 105 Q C 1.923 177.974 176.000 0.086 0.000 0.964 105 Q CA 1.708 57.641 55.803 0.217 0.000 0.838 105 Q CB -0.034 28.863 28.738 0.265 0.000 0.906 105 Q HN 0.612 nan 8.270 nan 0.000 0.444 106 M N -2.285 117.327 119.600 0.021 0.000 2.306 106 M HA 0.401 4.880 4.480 -0.002 0.000 0.292 106 M C 0.356 176.645 176.300 -0.020 0.000 1.018 106 M CA 0.474 55.773 55.300 -0.000 0.000 1.007 106 M CB 1.379 33.964 32.600 -0.025 0.000 1.510 106 M HN 0.113 nan 8.290 nan 0.000 0.537 107 G N 2.101 110.878 108.800 -0.038 0.000 2.787 107 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.685 107 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.685 107 G C -0.068 174.813 174.900 -0.031 0.000 1.437 107 G CA 0.137 45.211 45.100 -0.043 0.000 0.872 107 G HN 0.616 nan 8.290 nan 0.000 0.566 108 E N -0.587 119.596 120.200 -0.028 0.000 2.110 108 E HA -0.135 4.215 4.350 -0.002 0.000 0.193 108 E C 2.498 179.096 176.600 -0.005 0.000 0.988 108 E CA 1.957 58.345 56.400 -0.019 0.000 0.804 108 E CB -0.181 29.506 29.700 -0.022 0.000 0.745 108 E HN 0.622 nan 8.360 nan 0.000 0.458 109 T N -0.096 114.457 114.554 -0.002 0.000 2.708 109 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 109 T C 1.711 176.434 174.700 0.037 0.000 1.037 109 T CA 1.139 63.246 62.100 0.012 0.000 1.146 109 T CB -0.653 68.217 68.868 0.004 0.000 0.865 109 T HN 0.398 nan 8.240 nan 0.000 0.435 110 G N 1.452 110.276 108.800 0.041 0.000 2.514 110 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 110 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 110 G C 1.713 176.709 174.900 0.159 0.000 1.198 110 G CA 1.167 46.323 45.100 0.093 0.000 0.780 110 G HN 0.432 nan 8.290 nan 0.000 0.565 111 V N 1.758 121.692 119.914 0.034 0.000 2.287 111 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 111 V C 3.333 179.488 176.094 0.102 0.000 1.053 111 V CA 2.047 64.331 62.300 -0.027 0.000 1.027 111 V CB -1.058 30.687 31.823 -0.131 0.000 0.646 111 V HN 0.490 nan 8.190 nan 0.000 0.447 112 A N 0.585 123.446 122.820 0.068 0.000 2.131 112 A HA -0.063 4.256 4.320 -0.002 0.000 0.220 112 A C 2.221 179.861 177.584 0.094 0.000 1.158 112 A CA 1.546 53.623 52.037 0.066 0.000 0.665 112 A CB -0.937 18.083 19.000 0.034 0.000 0.795 112 A HN 0.584 nan 8.150 nan 0.000 0.460 113 G N -2.137 106.745 108.800 0.138 0.000 2.776 113 G HA2 0.109 4.068 3.960 -0.002 0.000 0.209 113 G HA3 0.109 4.068 3.960 -0.002 0.000 0.209 113 G C 0.376 175.315 174.900 0.065 0.000 1.145 113 G CA 0.118 45.272 45.100 0.090 0.000 0.791 113 G HN 0.389 nan 8.290 nan 0.000 0.530 114 F N 1.533 121.461 119.950 -0.037 0.000 2.986 114 F HA 0.267 4.792 4.527 -0.003 0.000 0.297 114 F C 1.972 177.748 175.800 -0.039 0.000 1.210 114 F CA -0.663 57.314 58.000 -0.038 0.000 1.346 114 F CB -0.208 38.752 39.000 -0.067 0.000 1.007 114 F HN -0.079 nan 8.300 nan 0.000 0.512 115 T N -0.219 114.382 114.554 0.078 0.000 2.620 115 T HA -0.276 4.073 4.350 -0.002 0.000 0.267 115 T C 1.982 176.696 174.700 0.022 0.000 1.044 115 T CA 2.066 64.188 62.100 0.037 0.000 1.161 115 T CB -0.087 68.785 68.868 0.007 0.000 0.862 115 T HN 0.308 nan 8.240 nan 0.000 0.438 116 N N 0.908 119.613 118.700 0.009 0.000 2.142 116 N HA -0.015 4.724 4.740 -0.002 0.000 0.186 116 N C 2.191 177.705 175.510 0.007 0.000 1.023 116 N CA 1.121 54.171 53.050 -0.001 0.000 0.852 116 N CB -0.582 37.895 38.487 -0.016 0.000 0.998 116 N HN 0.326 nan 8.380 nan 0.000 0.424 117 S N 1.327 117.053 115.700 0.043 0.000 2.383 117 S HA 0.059 4.528 4.470 -0.002 0.000 0.227 117 S C 2.141 176.727 174.600 -0.024 0.000 1.026 117 S CA 0.500 58.720 58.200 0.032 0.000 0.981 117 S CB -0.277 62.992 63.200 0.116 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.292 122.513 121.223 -0.003 0.000 2.079 118 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 118 L C 2.776 179.626 176.870 -0.032 0.000 1.081 118 L CA 1.337 56.160 54.840 -0.029 0.000 0.752 118 L CB -0.478 41.584 42.059 0.006 0.000 0.896 118 L HN 0.285 nan 8.230 nan 0.000 0.433 119 R N 0.432 120.916 120.500 -0.026 0.000 2.092 119 R HA -0.134 4.206 4.340 -0.002 0.000 0.231 119 R C 2.237 178.498 176.300 -0.065 0.000 1.119 119 R CA 1.282 57.360 56.100 -0.037 0.000 0.970 119 R CB -0.108 30.175 30.300 -0.029 0.000 0.864 119 R HN 0.310 nan 8.270 nan 0.000 0.440 120 M N 0.433 119.991 119.600 -0.070 0.000 2.200 120 M HA -0.105 4.374 4.480 -0.002 0.000 0.265 120 M C 2.160 178.366 176.300 -0.156 0.000 1.066 120 M CA 1.340 56.577 55.300 -0.104 0.000 1.127 120 M CB -0.067 32.489 32.600 -0.074 0.000 1.379 120 M HN 0.163 nan 8.290 nan 0.000 0.420 121 L N -0.318 120.841 121.223 -0.107 0.000 2.056 121 L HA -0.223 4.116 4.340 -0.002 0.000 0.207 121 L C 2.636 179.443 176.870 -0.105 0.000 1.078 121 L CA 1.395 56.200 54.840 -0.058 0.000 0.749 121 L CB -0.650 41.385 42.059 -0.040 0.000 0.901 121 L HN 0.376 nan 8.230 nan 0.000 0.433 122 Q N -0.018 119.738 119.800 -0.074 0.000 2.135 122 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 122 Q C 1.945 177.869 176.000 -0.127 0.000 0.981 122 Q CA 1.495 57.263 55.803 -0.059 0.000 0.856 122 Q CB 0.090 28.811 28.738 -0.029 0.000 0.902 122 Q HN 0.538 nan 8.270 nan 0.000 0.425 123 Q N -0.134 119.555 119.800 -0.185 0.000 2.444 123 Q HA 0.006 4.345 4.340 -0.002 0.000 0.206 123 Q C -0.488 175.280 176.000 -0.386 0.000 0.948 123 Q CA 0.200 55.872 55.803 -0.219 0.000 0.946 123 Q CB 0.389 29.020 28.738 -0.179 0.000 1.027 123 Q HN 0.229 nan 8.270 nan 0.000 0.513 124 K N 0.420 120.432 120.400 -0.647 0.000 3.071 124 K HA -0.205 4.114 4.320 -0.002 0.000 0.265 124 K C -0.663 175.129 176.600 -1.347 0.000 1.060 124 K CA 0.603 56.048 56.287 -1.403 0.000 0.767 124 K CB -1.410 30.565 32.500 -0.876 0.000 1.241 124 K HN 0.267 nan 8.250 nan 0.000 0.486 125 R N 0.402 120.429 120.500 -0.789 0.000 3.171 125 R HA 0.103 4.442 4.340 -0.002 0.000 0.241 125 R C 0.728 176.876 176.300 -0.253 0.000 1.421 125 R CA -0.368 55.466 56.100 -0.443 0.000 1.444 125 R CB -0.169 29.994 30.300 -0.229 0.000 1.247 125 R HN 0.288 nan 8.270 nan 0.000 0.636 126 W N 0.884 122.185 121.300 0.001 0.000 2.317 126 W HA -0.206 4.454 4.660 -0.000 0.000 0.318 126 W C 1.197 177.729 176.519 0.021 0.000 1.227 126 W CA 0.607 57.962 57.345 0.016 0.000 1.269 126 W CB -0.132 29.347 29.460 0.032 0.000 1.155 126 W HN 0.375 nan 8.180 nan 0.000 0.484 127 D N 0.248 120.779 120.400 0.219 0.000 2.117 127 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 127 D C 1.813 178.161 176.300 0.080 0.000 0.987 127 D CA 1.680 55.758 54.000 0.130 0.000 0.829 127 D CB -0.576 40.278 40.800 0.091 0.000 0.961 127 D HN 0.319 nan 8.370 nan 0.000 0.460 128 E N 0.622 120.848 120.200 0.043 0.000 2.106 128 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 128 E C 2.086 178.701 176.600 0.025 0.000 0.984 128 E CA 1.014 57.423 56.400 0.015 0.000 0.806 128 E CB -0.105 29.584 29.700 -0.018 0.000 0.750 128 E HN 0.222 nan 8.360 nan 0.000 0.458 129 A N 1.624 124.468 122.820 0.040 0.000 1.930 129 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 129 A C 2.416 180.046 177.584 0.077 0.000 1.175 129 A CA 1.555 53.617 52.037 0.042 0.000 0.627 129 A CB -0.629 18.395 19.000 0.039 0.000 0.815 129 A HN 0.286 nan 8.150 nan 0.000 0.443 130 A N -0.575 122.315 122.820 0.117 0.000 1.902 130 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 130 A C 2.231 179.854 177.584 0.064 0.000 1.181 130 A CA 1.742 53.857 52.037 0.130 0.000 0.623 130 A CB -0.891 18.196 19.000 0.146 0.000 0.818 130 A HN 0.358 nan 8.150 nan 0.000 0.443 131 V N 1.122 121.058 119.914 0.036 0.000 2.295 131 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 131 V C 2.522 178.608 176.094 -0.013 0.000 1.049 131 V CA 2.186 64.481 62.300 -0.008 0.000 1.024 131 V CB -0.874 30.946 31.823 -0.005 0.000 0.648 131 V HN 0.762 nan 8.190 nan 0.000 0.447 132 N N 0.069 118.780 118.700 0.020 0.000 2.188 132 N HA -0.114 4.626 4.740 -0.002 0.000 0.184 132 N C 1.911 177.475 175.510 0.090 0.000 1.018 132 N CA 1.230 54.298 53.050 0.030 0.000 0.858 132 N CB -0.049 38.455 38.487 0.028 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.918 122.235 121.223 0.156 0.000 2.079 133 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 133 L C 2.499 179.562 176.870 0.322 0.000 1.081 133 L CA 1.230 56.279 54.840 0.348 0.000 0.752 133 L CB -0.390 41.901 42.059 0.388 0.000 0.896 133 L HN 0.179 nan 8.230 nan 0.000 0.433 134 A N -0.533 122.283 122.820 -0.006 0.000 2.121 134 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 134 A C 1.371 178.790 177.584 -0.275 0.000 1.154 134 A CA 0.857 52.607 52.037 -0.478 0.000 0.679 134 A CB -0.281 18.155 19.000 -0.940 0.000 0.795 134 A HN 0.276 nan 8.150 nan 0.000 0.458 135 K N 1.707 122.074 120.400 -0.055 0.000 2.502 135 K HA 0.232 4.551 4.320 -0.002 0.000 0.244 135 K C -0.611 176.022 176.600 0.054 0.000 1.249 135 K CA 0.201 56.483 56.287 -0.007 0.000 1.193 135 K CB -0.116 32.372 32.500 -0.020 0.000 1.674 135 K HN 0.514 nan 8.250 nan 0.000 0.302 136 S N -1.266 114.526 115.700 0.152 0.000 2.570 136 S HA 0.289 4.758 4.470 -0.002 0.000 0.270 136 S C 0.562 175.320 174.600 0.262 0.000 1.149 136 S CA -1.167 57.151 58.200 0.197 0.000 0.837 136 S CB 2.051 65.505 63.200 0.424 0.000 1.124 136 S HN 0.450 nan 8.310 nan 0.000 0.465 137 R N -0.119 120.513 120.500 0.219 0.000 2.091 137 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 137 R C 1.867 178.352 176.300 0.308 0.000 1.136 137 R CA 2.080 58.309 56.100 0.214 0.000 0.959 137 R CB -0.518 29.882 30.300 0.167 0.000 0.856 137 R HN 0.804 nan 8.270 nan 0.000 0.437 138 W N 0.762 122.202 121.300 0.234 0.000 2.302 138 W HA -0.334 4.325 4.660 -0.000 0.000 0.320 138 W C 1.921 178.575 176.519 0.225 0.000 1.241 138 W CA 2.130 59.627 57.345 0.253 0.000 1.264 138 W CB -1.040 28.647 29.460 0.377 0.000 1.154 138 W HN 0.225 nan 8.180 nan 0.000 0.483 139 Y N 1.417 121.721 120.300 0.006 0.000 2.242 139 Y HA -0.210 4.339 4.550 -0.001 0.000 0.291 139 Y C 2.199 178.018 175.900 -0.134 0.000 1.137 139 Y CA 2.690 60.633 58.100 -0.263 0.000 1.181 139 Y CB -0.943 37.471 38.460 -0.077 0.000 0.989 139 Y HN 0.059 nan 8.280 nan 0.000 0.527 140 N N -0.732 118.030 118.700 0.103 0.000 2.188 140 N HA -0.171 4.568 4.740 -0.002 0.000 0.184 140 N C 1.690 177.166 175.510 -0.057 0.000 1.018 140 N CA 1.315 54.379 53.050 0.023 0.000 0.858 140 N CB -0.038 38.512 38.487 0.106 0.000 0.989 140 N HN 0.353 nan 8.380 nan 0.000 0.426 141 Q N -0.410 119.378 119.800 -0.020 0.000 2.096 141 Q HA 0.024 4.363 4.340 -0.002 0.000 0.197 141 Q C 0.604 176.555 176.000 -0.082 0.000 0.964 141 Q CA 1.145 56.935 55.803 -0.021 0.000 0.838 141 Q CB -0.144 28.624 28.738 0.049 0.000 0.906 141 Q HN 0.423 nan 8.270 nan 0.000 0.444 142 T N -1.611 112.849 114.554 -0.157 0.000 3.466 142 T HA 0.289 4.638 4.350 -0.002 0.000 0.297 142 T C -2.274 172.197 174.700 -0.382 0.000 1.640 142 T CA -1.638 60.342 62.100 -0.199 0.000 1.631 142 T CB 1.197 70.004 68.868 -0.102 0.000 0.928 142 T HN -0.106 nan 8.240 nan 0.000 0.688 143 P HA -0.132 nan 4.420 nan 0.000 0.216 143 P C 1.235 178.255 177.300 -0.467 0.000 1.153 143 P CA 1.223 63.933 63.100 -0.651 0.000 0.858 143 P CB 0.196 31.554 31.700 -0.570 0.000 0.789 144 N N -0.415 118.114 118.700 -0.285 0.000 2.171 144 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 144 N C 2.017 177.418 175.510 -0.182 0.000 1.021 144 N CA 0.878 53.806 53.050 -0.202 0.000 0.854 144 N CB -0.680 37.721 38.487 -0.143 0.000 0.994 144 N HN 0.218 nan 8.380 nan 0.000 0.426 145 R N 1.008 121.410 120.500 -0.163 0.000 2.066 145 R HA 0.039 4.378 4.340 -0.002 0.000 0.232 145 R C 2.042 178.270 176.300 -0.120 0.000 1.131 145 R CA 1.279 57.330 56.100 -0.082 0.000 0.955 145 R CB -0.223 30.088 30.300 0.017 0.000 0.851 145 R HN 0.122 nan 8.270 nan 0.000 0.432 146 A N 1.500 124.080 122.820 -0.400 0.000 1.908 146 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 146 A C 2.047 179.506 177.584 -0.209 0.000 1.181 146 A CA 1.789 53.402 52.037 -0.707 0.000 0.627 146 A CB -0.443 17.762 19.000 -1.326 0.000 0.818 146 A HN 0.384 nan 8.150 nan 0.000 0.445 147 K N -0.745 119.567 120.400 -0.147 0.000 2.063 147 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 147 K C 2.359 178.962 176.600 0.006 0.000 1.048 147 K CA 1.636 57.924 56.287 0.003 0.000 0.928 147 K CB -0.201 32.278 32.500 -0.035 0.000 0.713 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.275 120.738 120.500 -0.061 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.002 0.000 0.234 148 R C 2.322 178.679 176.300 0.095 0.000 1.134 148 R CA 1.307 57.343 56.100 -0.107 0.000 0.952 148 R CB -0.445 29.618 30.300 -0.394 0.000 0.850 148 R HN 0.027 nan 8.270 nan 0.000 0.433 149 V N 1.397 121.425 119.914 0.191 0.000 2.343 149 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 149 V C 2.259 178.493 176.094 0.232 0.000 1.051 149 V CA 1.673 64.126 62.300 0.255 0.000 1.036 149 V CB -0.357 31.735 31.823 0.448 0.000 0.654 149 V HN 0.263 nan 8.190 nan 0.000 0.451 150 I N -0.139 120.631 120.570 0.333 0.000 2.286 150 I HA -0.223 3.947 4.170 -0.002 0.000 0.248 150 I C 2.503 178.761 176.117 0.234 0.000 1.115 150 I CA 1.733 63.260 61.300 0.379 0.000 1.392 150 I CB -0.520 37.666 38.000 0.310 0.000 1.065 150 I HN 0.292 nan 8.210 nan 0.000 0.418 151 T N -0.180 114.453 114.554 0.132 0.000 2.867 151 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 151 T C 1.879 176.588 174.700 0.014 0.000 1.057 151 T CA 1.836 63.978 62.100 0.069 0.000 1.136 151 T CB -0.252 68.638 68.868 0.037 0.000 0.874 151 T HN 0.367 nan 8.240 nan 0.000 0.466 152 T N 1.541 116.086 114.554 -0.016 0.000 2.788 152 T HA -0.013 4.336 4.350 -0.002 0.000 0.268 152 T C 1.493 176.040 174.700 -0.256 0.000 1.044 152 T CA 0.917 62.912 62.100 -0.175 0.000 1.139 152 T CB -0.385 68.355 68.868 -0.214 0.000 0.867 152 T HN 0.276 nan 8.240 nan 0.000 0.454 153 F N 1.195 121.089 119.950 -0.092 0.000 2.163 153 F HA 0.150 4.676 4.527 -0.001 0.000 0.297 153 F C 2.577 178.248 175.800 -0.215 0.000 1.094 153 F CA 0.551 58.469 58.000 -0.137 0.000 1.290 153 F CB -0.382 38.639 39.000 0.036 0.000 1.017 153 F HN -0.047 nan 8.300 nan 0.000 0.483 154 R N -0.126 120.443 120.500 0.116 0.000 2.081 154 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 154 R C 2.213 178.448 176.300 -0.107 0.000 1.131 154 R CA 2.118 58.262 56.100 0.075 0.000 0.960 154 R CB -0.435 29.933 30.300 0.113 0.000 0.856 154 R HN 0.430 nan 8.270 nan 0.000 0.436 155 T N -4.545 109.916 114.554 -0.154 0.000 3.040 155 T HA 0.158 4.507 4.350 -0.002 0.000 0.252 155 T C 1.308 175.822 174.700 -0.310 0.000 1.064 155 T CA 0.716 62.703 62.100 -0.188 0.000 1.110 155 T CB 0.567 69.373 68.868 -0.104 0.000 0.921 155 T HN 0.392 nan 8.240 nan 0.000 0.480 156 G N 1.675 110.233 108.800 -0.403 0.000 2.153 156 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.252 156 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.252 156 G C 0.259 174.919 174.900 -0.400 0.000 0.994 156 G CA 0.897 45.726 45.100 -0.452 0.000 0.698 156 G HN 1.276 nan 8.290 nan 0.000 0.521 157 T N -4.566 109.781 114.554 -0.345 0.000 2.888 157 T HA 0.594 4.943 4.350 -0.002 0.000 0.288 157 T C 0.426 174.943 174.700 -0.305 0.000 1.063 157 T CA -0.442 61.480 62.100 -0.296 0.000 1.010 157 T CB 1.341 70.147 68.868 -0.104 0.000 1.214 157 T HN 0.303 nan 8.240 nan 0.000 0.533 158 W N 0.266 121.561 121.300 -0.009 0.000 3.330 158 W HA 0.244 4.903 4.660 -0.001 0.000 0.348 158 W C 0.956 177.531 176.519 0.094 0.000 1.205 158 W CA -0.599 56.773 57.345 0.045 0.000 1.841 158 W CB 0.069 29.535 29.460 0.011 0.000 1.084 158 W HN 0.728 nan 8.180 nan 0.000 0.665 159 D N 1.037 121.558 120.400 0.203 0.000 2.149 159 D HA -0.248 4.391 4.640 -0.002 0.000 0.194 159 D C 2.226 178.598 176.300 0.121 0.000 1.001 159 D CA 1.954 56.036 54.000 0.136 0.000 0.849 159 D CB -0.657 40.180 40.800 0.062 0.000 0.939 159 D HN 0.196 nan 8.370 nan 0.000 0.449 160 A N -0.584 122.300 122.820 0.107 0.000 2.121 160 A HA -0.141 4.178 4.320 -0.002 0.000 0.218 160 A C 1.314 178.803 177.584 -0.159 0.000 1.154 160 A CA 0.814 52.824 52.037 -0.046 0.000 0.679 160 A CB -0.566 18.367 19.000 -0.112 0.000 0.795 160 A HN 0.285 nan 8.150 nan 0.000 0.458 161 Y N -0.354 120.006 120.300 0.100 0.000 2.458 161 Y HA 0.262 4.811 4.550 -0.002 0.000 0.256 161 Y C 0.925 176.852 175.900 0.045 0.000 1.159 161 Y CA 0.006 58.153 58.100 0.078 0.000 1.261 161 Y CB 0.292 38.821 38.460 0.113 0.000 1.119 161 Y HN 0.139 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.346 56.287 0.097 0.000 0.838 162 K CB 0.000 32.561 32.500 0.102 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543