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 1xqa_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXGIKHLNLT VADVVAAREF LEKYFGLTCS GTRGNAFAVX RDNDGFILTL DATA SEQUENCE XKGKEVQYPK TFHVGFPQES EEQVDKINQR LKEDGFLVEP PKHAXAYTFY DATA SEQUENCE VEAPGGFTIE VXC 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.590 177.584 0.009 0.000 1.274 0 A CA 0.000 52.041 52.037 0.007 0.000 0.836 0 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 I N 1.446 122.061 120.570 0.076 0.000 2.312 3 I HA 0.428 4.614 4.170 0.028 0.000 0.290 3 I C 0.345 176.548 176.117 0.144 0.000 1.008 3 I CA -0.488 60.878 61.300 0.111 0.000 1.226 3 I CB 1.834 39.928 38.000 0.157 0.000 1.371 3 I HN 0.230 nan 8.210 nan 0.000 0.468 4 K N 3.777 124.129 120.400 -0.079 0.000 2.517 4 K HA 0.232 4.569 4.320 0.028 0.000 0.210 4 K C -0.538 175.521 176.600 -0.902 0.000 1.166 4 K CA -0.275 55.785 56.287 -0.378 0.000 1.030 4 K CB 0.465 32.870 32.500 -0.158 0.000 0.974 4 K HN 0.554 nan 8.250 nan 0.000 0.585 5 H N -0.154 118.425 119.070 -0.818 0.000 2.954 5 H HA 0.568 5.140 4.556 0.027 0.000 0.361 5 H C -1.961 173.206 175.328 -0.267 0.000 1.122 5 H CA -0.981 54.679 56.048 -0.646 0.000 1.217 5 H CB 1.304 30.892 29.762 -0.290 0.000 1.776 5 H HN -0.073 nan 8.280 nan 0.000 0.533 6 L N 4.407 125.340 121.223 -0.483 0.000 2.409 6 L HA 0.432 4.789 4.340 0.028 0.000 0.272 6 L C -1.110 175.455 176.870 -0.509 0.000 0.980 6 L CA -0.385 54.261 54.840 -0.323 0.000 0.826 6 L CB 1.594 43.718 42.059 0.108 0.000 1.268 6 L HN 0.803 nan 8.230 nan 0.000 0.407 7 N N 4.965 123.384 118.700 -0.468 0.000 2.462 7 N HA 0.244 5.001 4.740 0.028 0.000 0.242 7 N C -1.501 173.975 175.510 -0.056 0.000 1.010 7 N CA -0.520 52.437 53.050 -0.154 0.000 0.939 7 N CB 0.990 39.469 38.487 -0.012 0.000 1.127 7 N HN 0.571 nan 8.380 nan 0.000 0.509 8 L N 4.133 125.330 121.223 -0.043 0.000 2.264 8 L HA 0.328 4.684 4.340 0.028 0.000 0.287 8 L C -0.149 176.736 176.870 0.026 0.000 1.039 8 L CA -0.223 54.585 54.840 -0.053 0.000 0.829 8 L CB 0.900 42.814 42.059 -0.243 0.000 1.211 8 L HN 0.381 nan 8.230 nan 0.000 0.427 9 T N 4.782 119.407 114.554 0.118 0.000 2.888 9 T HA 0.469 4.836 4.350 0.028 0.000 0.301 9 T C -0.014 174.797 174.700 0.186 0.000 1.001 9 T CA -0.083 62.086 62.100 0.114 0.000 1.147 9 T CB 0.561 69.447 68.868 0.031 0.000 0.931 9 T HN 0.532 nan 8.240 nan 0.000 0.541 10 V N -0.112 119.894 119.914 0.154 0.000 3.040 10 V HA 0.884 5.021 4.120 0.028 0.000 0.312 10 V C 0.818 177.004 176.094 0.154 0.000 1.115 10 V CA -0.857 61.566 62.300 0.205 0.000 0.998 10 V CB 1.325 33.283 31.823 0.225 0.000 1.042 10 V HN 0.764 nan 8.190 nan 0.000 0.433 11 A N 0.631 123.548 122.820 0.161 0.000 2.014 11 A HA 0.162 4.499 4.320 0.028 0.000 0.218 11 A C 0.824 178.471 177.584 0.103 0.000 1.163 11 A CA 1.846 53.951 52.037 0.112 0.000 0.652 11 A CB -0.420 18.642 19.000 0.103 0.000 0.808 11 A HN 1.094 nan 8.150 nan 0.000 0.449 12 D N -1.548 118.926 120.400 0.124 0.000 2.470 12 D HA 0.300 4.957 4.640 0.028 0.000 0.233 12 D C 0.545 176.923 176.300 0.129 0.000 1.372 12 D CA -0.331 53.736 54.000 0.111 0.000 0.994 12 D CB 1.283 42.142 40.800 0.099 0.000 1.377 12 D HN -0.145 nan 8.370 nan 0.000 0.586 13 V N 2.967 122.951 119.914 0.116 0.000 2.307 13 V HA -0.168 3.969 4.120 0.028 0.000 0.245 13 V C 2.461 178.623 176.094 0.113 0.000 1.045 13 V CA 1.371 63.739 62.300 0.112 0.000 1.024 13 V CB -0.228 31.650 31.823 0.092 0.000 0.651 13 V HN 0.556 nan 8.190 nan 0.000 0.449 14 V N 0.478 120.454 119.914 0.103 0.000 2.287 14 V HA -0.309 3.828 4.120 0.028 0.000 0.248 14 V C 2.702 178.872 176.094 0.126 0.000 1.053 14 V CA 2.282 64.642 62.300 0.100 0.000 1.027 14 V CB -1.206 30.668 31.823 0.085 0.000 0.646 14 V HN 0.570 nan 8.190 nan 0.000 0.447 15 A N -0.237 122.664 122.820 0.134 0.000 1.898 15 A HA -0.047 4.290 4.320 0.028 0.000 0.216 15 A C 2.422 180.134 177.584 0.213 0.000 1.181 15 A CA 1.979 54.113 52.037 0.161 0.000 0.620 15 A CB -0.783 18.295 19.000 0.130 0.000 0.819 15 A HN 0.572 nan 8.150 nan 0.000 0.442 16 A N -0.127 122.823 122.820 0.217 0.000 1.902 16 A HA -0.175 4.162 4.320 0.028 0.000 0.217 16 A C 2.257 180.029 177.584 0.312 0.000 1.181 16 A CA 1.795 54.013 52.037 0.302 0.000 0.623 16 A CB -0.543 18.668 19.000 0.350 0.000 0.818 16 A HN 0.572 nan 8.150 nan 0.000 0.443 17 R N 0.431 121.061 120.500 0.217 0.000 2.083 17 R HA -0.228 4.129 4.340 0.028 0.000 0.237 17 R C 2.260 178.670 176.300 0.183 0.000 1.137 17 R CA 2.090 58.294 56.100 0.174 0.000 0.951 17 R CB -0.407 29.960 30.300 0.110 0.000 0.851 17 R HN 0.798 nan 8.270 nan 0.000 0.434 18 E N -0.618 119.694 120.200 0.187 0.000 2.150 18 E HA -0.220 4.147 4.350 0.028 0.000 0.193 18 E C 1.903 178.625 176.600 0.204 0.000 0.985 18 E CA 0.997 57.492 56.400 0.159 0.000 0.814 18 E CB -0.526 29.261 29.700 0.145 0.000 0.752 18 E HN 0.423 nan 8.360 nan 0.000 0.466 19 F N 1.799 121.842 119.950 0.154 0.000 2.102 19 F HA -0.063 4.479 4.527 0.024 0.000 0.298 19 F C 2.033 177.968 175.800 0.224 0.000 1.105 19 F CA 1.391 59.519 58.000 0.212 0.000 1.239 19 F CB -0.094 39.005 39.000 0.166 0.000 0.991 19 F HN -0.045 nan 8.300 nan 0.000 0.474 20 L N -0.123 121.286 121.223 0.310 0.000 2.093 20 L HA -0.180 4.176 4.340 0.028 0.000 0.208 20 L C 2.324 179.250 176.870 0.094 0.000 1.085 20 L CA 1.470 56.452 54.840 0.236 0.000 0.755 20 L CB -0.695 41.539 42.059 0.292 0.000 0.904 20 L HN 0.166 nan 8.230 nan 0.000 0.435 21 E N 0.095 120.327 120.200 0.053 0.000 2.031 21 E HA -0.265 4.102 4.350 0.028 0.000 0.193 21 E C 2.148 178.661 176.600 -0.146 0.000 0.994 21 E CA 1.263 57.653 56.400 -0.018 0.000 0.800 21 E CB -0.017 29.682 29.700 -0.001 0.000 0.752 21 E HN 0.305 nan 8.360 nan 0.000 0.447 22 K N -0.025 120.223 120.400 -0.254 0.000 2.025 22 K HA -0.155 4.182 4.320 0.028 0.000 0.207 22 K C 1.673 177.816 176.600 -0.761 0.000 1.049 22 K CA 1.419 57.390 56.287 -0.526 0.000 0.933 22 K CB -0.001 32.074 32.500 -0.707 0.000 0.714 22 K HN 0.119 nan 8.250 nan 0.000 0.438 23 Y N -1.761 118.178 120.300 -0.602 0.000 2.509 23 Y HA 0.113 4.681 4.550 0.029 0.000 0.270 23 Y C 0.953 176.134 175.900 -1.198 0.000 1.103 23 Y CA 0.272 57.780 58.100 -0.986 0.000 1.278 23 Y CB 0.525 38.102 38.460 -1.471 0.000 1.087 23 Y HN -0.007 nan 8.280 nan 0.000 0.542 24 F N -1.466 118.306 119.950 -0.296 0.000 2.746 24 F HA 0.428 4.970 4.527 0.025 0.000 0.320 24 F C 1.611 177.343 175.800 -0.113 0.000 1.097 24 F CA 0.020 57.847 58.000 -0.288 0.000 1.195 24 F CB 0.598 39.211 39.000 -0.644 0.000 1.056 24 F HN -0.030 nan 8.300 nan 0.000 0.562 25 G N 1.524 110.312 108.800 -0.020 0.000 2.168 25 G HA2 -0.303 3.673 3.960 0.028 0.000 0.257 25 G HA3 -0.303 3.673 3.960 0.028 0.000 0.257 25 G C 0.299 175.240 174.900 0.068 0.000 0.997 25 G CA 0.025 45.128 45.100 0.006 0.000 0.708 25 G HN 0.290 nan 8.290 nan 0.000 0.520 26 L N -0.049 121.241 121.223 0.111 0.000 2.452 26 L HA 0.529 4.886 4.340 0.028 0.000 0.267 26 L C 1.039 177.958 176.870 0.081 0.000 1.188 26 L CA 0.277 55.195 54.840 0.131 0.000 0.821 26 L CB 1.114 43.283 42.059 0.183 0.000 1.102 26 L HN 0.236 nan 8.230 nan 0.000 0.470 27 T N 0.912 115.511 114.554 0.075 0.000 2.918 27 T HA 0.283 4.650 4.350 0.028 0.000 0.286 27 T C -0.800 173.929 174.700 0.049 0.000 1.026 27 T CA -0.453 61.677 62.100 0.051 0.000 1.031 27 T CB 1.289 70.181 68.868 0.040 0.000 1.046 27 T HN 0.671 nan 8.240 nan 0.000 0.479 28 C N 3.622 122.943 119.300 0.035 0.000 2.285 28 C HA 0.639 5.116 4.460 0.028 0.000 0.335 28 C C 1.694 176.695 174.990 0.019 0.000 1.267 28 C CA -0.130 58.902 59.018 0.023 0.000 1.762 28 C CB -0.452 27.300 27.740 0.021 0.000 2.365 28 C HN 0.975 nan 8.230 nan 0.000 0.527 29 S N 3.610 119.318 115.700 0.012 0.000 2.540 29 S HA 0.532 5.019 4.470 0.028 0.000 0.218 29 S C 0.488 175.102 174.600 0.022 0.000 0.977 29 S CA 0.272 58.483 58.200 0.017 0.000 0.918 29 S CB 0.220 63.430 63.200 0.017 0.000 0.806 29 S HN 1.603 nan 8.310 nan 0.000 0.496 30 G N 0.478 109.289 108.800 0.019 0.000 2.377 30 G HA2 0.457 4.434 3.960 0.028 0.000 0.297 30 G HA3 0.457 4.434 3.960 0.028 0.000 0.297 30 G C -1.061 173.864 174.900 0.041 0.000 1.547 30 G CA -0.125 45.002 45.100 0.044 0.000 0.833 30 G HN 0.646 nan 8.290 nan 0.000 0.583 31 T N -1.882 112.724 114.554 0.087 0.000 2.883 31 T HA 0.799 5.166 4.350 0.028 0.000 0.296 31 T C -0.649 174.170 174.700 0.199 0.000 1.117 31 T CA -0.914 61.258 62.100 0.121 0.000 1.006 31 T CB 2.597 71.512 68.868 0.078 0.000 1.191 31 T HN 0.711 nan 8.240 nan 0.000 0.508 32 R N 0.635 121.294 120.500 0.263 0.000 2.412 32 R HA 0.527 4.884 4.340 0.028 0.000 0.304 32 R C 1.075 177.460 176.300 0.143 0.000 1.066 32 R CA 0.509 56.719 56.100 0.183 0.000 0.923 32 R CB 0.252 30.649 30.300 0.163 0.000 1.156 32 R HN 1.299 nan 8.270 nan 0.000 0.513 33 G N 4.052 112.911 108.800 0.097 0.000 2.652 33 G HA2 -0.487 3.490 3.960 0.028 0.000 0.318 33 G HA3 -0.487 3.490 3.960 0.028 0.000 0.318 33 G C 0.352 175.305 174.900 0.089 0.000 1.295 33 G CA 0.918 46.066 45.100 0.079 0.000 0.999 33 G HN 0.856 nan 8.290 nan 0.000 0.548 34 N N 0.524 119.274 118.700 0.084 0.000 2.236 34 N HA 0.556 5.313 4.740 0.028 0.000 0.196 34 N C 1.766 177.340 175.510 0.107 0.000 1.114 34 N CA 1.210 54.311 53.050 0.086 0.000 0.859 34 N CB 0.568 39.097 38.487 0.070 0.000 0.982 34 N HN 0.836 nan 8.380 nan 0.000 0.493 35 A N -0.250 122.649 122.820 0.133 0.000 2.132 35 A HA 0.262 4.599 4.320 0.028 0.000 0.213 35 A C 0.002 177.747 177.584 0.269 0.000 1.154 35 A CA 0.283 52.416 52.037 0.160 0.000 0.753 35 A CB -0.112 18.964 19.000 0.125 0.000 0.826 35 A HN 0.425 nan 8.150 nan 0.000 0.469 36 F N -1.741 118.238 119.950 0.048 0.000 2.635 36 F HA 0.565 5.105 4.527 0.021 0.000 0.314 36 F C -0.977 174.857 175.800 0.056 0.000 1.119 36 F CA -0.583 57.448 58.000 0.051 0.000 1.000 36 F CB 1.128 40.153 39.000 0.041 0.000 1.278 36 F HN 0.120 nan 8.300 nan 0.000 0.446 37 A N 4.630 127.112 122.820 -0.564 0.000 2.455 37 A HA 0.809 5.146 4.320 0.028 0.000 0.300 37 A C -1.881 175.360 177.584 -0.571 0.000 1.040 37 A CA -0.624 51.178 52.037 -0.392 0.000 0.697 37 A CB 1.427 20.347 19.000 -0.132 0.000 1.265 37 A HN 0.666 nan 8.150 nan 0.000 0.407 41 D N -0.014 120.482 120.400 0.161 0.000 2.529 41 D HA 0.068 4.725 4.640 0.028 0.000 0.273 41 D C 0.073 176.438 176.300 0.108 0.000 1.197 41 D CA -0.576 53.511 54.000 0.144 0.000 1.070 41 D CB 0.570 41.453 40.800 0.138 0.000 1.134 41 D HN 0.470 nan 8.370 nan 0.000 0.590 42 N N -1.038 117.717 118.700 0.091 0.000 2.381 42 N HA -0.139 4.618 4.740 0.028 0.000 0.182 42 N C 0.125 175.672 175.510 0.062 0.000 1.025 42 N CA 0.539 53.630 53.050 0.068 0.000 0.888 42 N CB 0.139 38.661 38.487 0.059 0.000 0.965 42 N HN 0.339 nan 8.380 nan 0.000 0.438 43 D N -0.778 119.666 120.400 0.073 0.000 2.349 43 D HA 0.122 4.779 4.640 0.028 0.000 0.214 43 D C 0.976 177.327 176.300 0.086 0.000 1.063 43 D CA 0.366 54.408 54.000 0.070 0.000 0.847 43 D CB 0.341 41.181 40.800 0.066 0.000 0.933 43 D HN 0.423 nan 8.370 nan 0.000 0.513 44 G N 1.138 109.995 108.800 0.095 0.000 2.157 44 G HA2 -0.291 3.686 3.960 0.028 0.000 0.248 44 G HA3 -0.291 3.686 3.960 0.028 0.000 0.248 44 G C 0.254 175.213 174.900 0.099 0.000 0.979 44 G CA -0.185 44.962 45.100 0.077 0.000 0.650 44 G HN 0.355 nan 8.290 nan 0.000 0.529 45 F N 1.882 121.837 119.950 0.008 0.000 2.572 45 F HA 0.506 5.049 4.527 0.026 0.000 0.370 45 F C 0.620 176.438 175.800 0.031 0.000 1.103 45 F CA -0.419 57.586 58.000 0.010 0.000 1.286 45 F CB 0.362 39.348 39.000 -0.024 0.000 1.105 45 F HN 0.015 nan 8.300 nan 0.000 0.583 46 I N 7.957 128.351 120.570 -0.293 0.000 2.328 46 I HA 0.203 4.390 4.170 0.028 0.000 0.287 46 I C -0.799 175.368 176.117 0.083 0.000 1.012 46 I CA -0.742 60.525 61.300 -0.055 0.000 1.195 46 I CB 0.907 38.844 38.000 -0.105 0.000 1.350 46 I HN 0.429 nan 8.210 nan 0.000 0.464 47 L N 8.299 129.649 121.223 0.213 0.000 2.277 47 L HA 0.459 4.816 4.340 0.028 0.000 0.284 47 L C 0.373 177.295 176.870 0.087 0.000 1.028 47 L CA 0.031 54.991 54.840 0.200 0.000 0.835 47 L CB 1.125 43.316 42.059 0.221 0.000 1.215 47 L HN 0.689 nan 8.230 nan 0.000 0.425 48 T N 3.304 117.912 114.554 0.091 0.000 2.845 48 T HA 0.656 5.023 4.350 0.028 0.000 0.288 48 T C 0.237 174.888 174.700 -0.081 0.000 0.980 48 T CA -0.686 61.382 62.100 -0.053 0.000 1.071 48 T CB 1.041 69.963 68.868 0.090 0.000 0.941 48 T HN 0.493 nan 8.240 nan 0.000 0.487 52 G N 2.357 111.195 108.800 0.064 0.000 2.680 52 G HA2 0.551 4.528 3.960 0.028 0.000 0.290 52 G HA3 0.551 4.528 3.960 0.028 0.000 0.290 52 G C -1.479 173.435 174.900 0.024 0.000 1.355 52 G CA -0.570 44.550 45.100 0.033 0.000 0.903 52 G HN 0.228 nan 8.290 nan 0.000 0.474 53 K N 0.679 121.082 120.400 0.006 0.000 2.138 53 K HA 0.377 4.714 4.320 0.028 0.000 0.263 53 K C 0.340 176.932 176.600 -0.013 0.000 0.965 53 K CA -0.631 55.657 56.287 0.002 0.000 0.868 53 K CB 1.451 33.951 32.500 0.000 0.000 1.083 53 K HN 0.845 nan 8.250 nan 0.000 0.443 54 E N 0.518 120.714 120.200 -0.007 0.000 2.230 54 E HA -0.180 4.187 4.350 0.028 0.000 0.206 54 E C -0.985 175.591 176.600 -0.040 0.000 1.309 54 E CA -0.025 56.365 56.400 -0.017 0.000 0.697 54 E CB -0.573 29.114 29.700 -0.022 0.000 1.146 54 E HN 0.207 nan 8.360 nan 0.000 0.363 55 V N 2.073 121.971 119.914 -0.027 0.000 2.470 55 V HA 0.179 4.316 4.120 0.028 0.000 0.276 55 V C 0.380 176.433 176.094 -0.068 0.000 1.040 55 V CA 0.482 62.740 62.300 -0.069 0.000 1.008 55 V CB 1.318 33.149 31.823 0.012 0.000 0.990 55 V HN 0.307 nan 8.190 nan 0.000 0.477 56 Q N 4.238 123.923 119.800 -0.191 0.000 2.315 56 Q HA 0.505 4.862 4.340 0.028 0.000 0.273 56 Q C -1.705 174.117 176.000 -0.296 0.000 1.053 56 Q CA -0.548 55.183 55.803 -0.121 0.000 0.817 56 Q CB 1.858 30.562 28.738 -0.057 0.000 1.326 56 Q HN 0.610 nan 8.270 nan 0.000 0.423 57 Y N 2.349 122.652 120.300 0.005 0.000 2.457 57 Y HA 0.597 5.163 4.550 0.027 0.000 0.333 57 Y C -1.670 174.248 175.900 0.029 0.000 1.119 57 Y CA -2.085 55.994 58.100 -0.035 0.000 1.143 57 Y CB 1.099 39.563 38.460 0.007 0.000 1.230 57 Y HN 0.535 nan 8.280 nan 0.000 0.469 58 P HA -0.029 nan 4.420 nan 0.000 0.266 58 P C 0.213 177.636 177.300 0.206 0.000 1.193 58 P CA -0.208 62.984 63.100 0.152 0.000 0.770 58 P CB 0.773 32.555 31.700 0.137 0.000 0.836 59 K N 0.830 121.308 120.400 0.131 0.000 2.103 59 K HA -0.122 4.214 4.320 0.028 0.000 0.207 59 K C 1.210 177.875 176.600 0.110 0.000 1.048 59 K CA 2.169 58.520 56.287 0.107 0.000 0.930 59 K CB -1.750 30.784 32.500 0.056 0.000 0.716 59 K HN 0.581 nan 8.250 nan 0.000 0.444 60 T N -1.594 113.029 114.554 0.115 0.000 3.107 60 T HA 0.100 4.467 4.350 0.028 0.000 0.249 60 T C 0.411 175.196 174.700 0.140 0.000 1.096 60 T CA -0.745 61.419 62.100 0.108 0.000 1.012 60 T CB -0.592 68.315 68.868 0.064 0.000 0.977 60 T HN 0.137 nan 8.240 nan 0.000 0.527 61 F N 5.091 125.068 119.950 0.045 0.000 2.529 61 F HA 0.340 4.883 4.527 0.027 0.000 0.365 61 F C 0.510 176.330 175.800 0.032 0.000 1.102 61 F CA -0.554 57.434 58.000 -0.020 0.000 1.271 61 F CB 0.312 39.343 39.000 0.053 0.000 1.120 61 F HN 0.435 nan 8.300 nan 0.000 0.579 62 H N 3.231 121.721 119.070 -0.966 0.000 3.014 62 H HA 0.583 5.156 4.556 0.028 0.000 0.337 62 H C -1.969 172.863 175.328 -0.827 0.000 1.320 62 H CA -1.224 54.371 56.048 -0.754 0.000 1.128 62 H CB 0.711 30.352 29.762 -0.201 0.000 1.862 62 H HN 0.428 nan 8.280 nan 0.000 0.536 63 V N 0.981 120.706 119.914 -0.315 0.000 2.417 63 V HA 0.550 4.687 4.120 0.028 0.000 0.291 63 V C 0.669 176.673 176.094 -0.149 0.000 1.024 63 V CA -0.263 61.874 62.300 -0.271 0.000 0.861 63 V CB 1.375 33.107 31.823 -0.152 0.000 0.985 63 V HN 0.948 nan 8.190 nan 0.000 0.436 64 G N 3.028 111.659 108.800 -0.283 0.000 2.379 64 G HA2 0.667 4.644 3.960 0.028 0.000 0.327 64 G HA3 0.667 4.644 3.960 0.028 0.000 0.327 64 G C -1.190 173.448 174.900 -0.437 0.000 1.145 64 G CA -0.329 44.636 45.100 -0.225 0.000 0.905 64 G HN 0.498 nan 8.290 nan 0.000 0.466 65 F N 3.710 123.498 119.950 -0.269 0.000 2.359 65 F HA 0.312 4.855 4.527 0.027 0.000 0.370 65 F C -1.713 174.014 175.800 -0.121 0.000 1.077 65 F CA -1.877 56.001 58.000 -0.204 0.000 1.136 65 F CB 2.164 41.023 39.000 -0.235 0.000 1.387 65 F HN 0.237 nan 8.300 nan 0.000 0.468 66 P HA 0.087 nan 4.420 nan 0.000 0.271 66 P C -0.795 176.537 177.300 0.052 0.000 1.218 66 P CA -0.194 62.906 63.100 0.000 0.000 0.780 66 P CB 1.108 32.788 31.700 -0.034 0.000 0.901 67 Q N 1.029 120.858 119.800 0.048 0.000 2.351 67 Q HA 0.205 4.562 4.340 0.028 0.000 0.273 67 Q C 0.653 176.682 176.000 0.048 0.000 1.077 67 Q CA -0.677 55.164 55.803 0.063 0.000 0.843 67 Q CB 1.568 30.353 28.738 0.078 0.000 1.367 67 Q HN 0.397 nan 8.270 nan 0.000 0.449 68 E N 0.426 120.653 120.200 0.045 0.000 2.274 68 E HA -0.039 4.328 4.350 0.028 0.000 0.194 68 E C -0.160 176.459 176.600 0.032 0.000 0.996 68 E CA 0.415 56.835 56.400 0.033 0.000 0.840 68 E CB 0.488 30.204 29.700 0.027 0.000 0.772 68 E HN 0.556 nan 8.360 nan 0.000 0.491 69 S N -2.259 113.466 115.700 0.043 0.000 2.596 69 S HA 0.303 4.790 4.470 0.028 0.000 0.270 69 S C 0.403 175.042 174.600 0.066 0.000 1.155 69 S CA -0.840 57.383 58.200 0.038 0.000 0.827 69 S CB 1.093 64.307 63.200 0.024 0.000 1.130 69 S HN 0.023 nan 8.310 nan 0.000 0.467 70 E N 0.636 120.858 120.200 0.037 0.000 2.204 70 E HA -0.152 4.215 4.350 0.028 0.000 0.194 70 E C 1.586 178.246 176.600 0.099 0.000 0.989 70 E CA 1.130 57.560 56.400 0.050 0.000 0.824 70 E CB -0.079 29.462 29.700 -0.265 0.000 0.756 70 E HN 0.833 nan 8.360 nan 0.000 0.477 71 E N 0.865 121.091 120.200 0.043 0.000 2.110 71 E HA -0.223 4.144 4.350 0.028 0.000 0.193 71 E C 2.046 178.687 176.600 0.069 0.000 0.988 71 E CA 0.945 57.375 56.400 0.049 0.000 0.804 71 E CB 0.223 29.934 29.700 0.020 0.000 0.745 71 E HN 0.087 nan 8.360 nan 0.000 0.458 72 Q N 0.024 119.866 119.800 0.071 0.000 2.119 72 Q HA -0.089 4.267 4.340 0.028 0.000 0.201 72 Q C 2.391 178.454 176.000 0.104 0.000 0.972 72 Q CA 1.004 56.847 55.803 0.067 0.000 0.847 72 Q CB -0.174 28.597 28.738 0.054 0.000 0.903 72 Q HN 0.279 nan 8.270 nan 0.000 0.433 73 V N 1.812 121.823 119.914 0.163 0.000 2.295 73 V HA -0.245 3.892 4.120 0.028 0.000 0.246 73 V C 1.775 178.000 176.094 0.219 0.000 1.049 73 V CA 2.028 64.468 62.300 0.234 0.000 1.024 73 V CB -0.567 31.419 31.823 0.271 0.000 0.648 73 V HN 0.230 nan 8.190 nan 0.000 0.447 74 D N -0.161 120.350 120.400 0.185 0.000 2.123 74 D HA -0.191 4.466 4.640 0.028 0.000 0.196 74 D C 2.184 178.490 176.300 0.010 0.000 0.992 74 D CA 1.480 55.532 54.000 0.085 0.000 0.833 74 D CB -0.177 40.689 40.800 0.110 0.000 0.954 74 D HN 0.399 nan 8.370 nan 0.000 0.455 75 K N 0.209 120.627 120.400 0.031 0.000 2.026 75 K HA -0.067 4.270 4.320 0.028 0.000 0.208 75 K C 2.256 178.847 176.600 -0.015 0.000 1.048 75 K CA 0.777 57.065 56.287 0.002 0.000 0.929 75 K CB -0.103 32.400 32.500 0.005 0.000 0.713 75 K HN 0.074 nan 8.250 nan 0.000 0.439 76 I N 1.282 121.858 120.570 0.011 0.000 2.226 76 I HA -0.324 3.863 4.170 0.028 0.000 0.245 76 I C 2.477 178.566 176.117 -0.046 0.000 1.100 76 I CA 1.111 62.407 61.300 -0.006 0.000 1.374 76 I CB -0.534 37.481 38.000 0.025 0.000 1.057 76 I HN 0.385 nan 8.210 nan 0.000 0.413 77 N N 0.958 119.563 118.700 -0.158 0.000 2.036 77 N HA -0.304 4.453 4.740 0.028 0.000 0.195 77 N C 1.984 177.307 175.510 -0.311 0.000 1.037 77 N CA 1.997 54.682 53.050 -0.609 0.000 0.855 77 N CB -0.149 37.822 38.487 -0.860 0.000 1.033 77 N HN 0.463 nan 8.380 nan 0.000 0.423 78 Q N 0.617 120.309 119.800 -0.179 0.000 2.096 78 Q HA -0.148 4.209 4.340 0.028 0.000 0.204 78 Q C 2.087 178.056 176.000 -0.052 0.000 0.982 78 Q CA 1.278 57.021 55.803 -0.099 0.000 0.850 78 Q CB 0.013 28.716 28.738 -0.058 0.000 0.901 78 Q HN 0.394 nan 8.270 nan 0.000 0.422 79 R N -0.106 120.378 120.500 -0.027 0.000 2.092 79 R HA -0.051 4.306 4.340 0.028 0.000 0.231 79 R C 2.521 178.870 176.300 0.082 0.000 1.119 79 R CA 1.133 57.263 56.100 0.051 0.000 0.970 79 R CB -0.234 30.122 30.300 0.093 0.000 0.864 79 R HN 0.294 nan 8.270 nan 0.000 0.440 80 L N 0.907 122.097 121.223 -0.055 0.000 2.017 80 L HA -0.217 4.139 4.340 0.028 0.000 0.208 80 L C 2.665 179.599 176.870 0.107 0.000 1.073 80 L CA 1.490 56.275 54.840 -0.091 0.000 0.745 80 L CB -0.425 41.493 42.059 -0.235 0.000 0.894 80 L HN 0.169 nan 8.230 nan 0.000 0.432 81 K N 0.486 120.887 120.400 0.001 0.000 2.009 81 K HA -0.235 4.101 4.320 0.028 0.000 0.210 81 K C 1.929 178.543 176.600 0.024 0.000 1.049 81 K CA 1.854 58.142 56.287 0.000 0.000 0.929 81 K CB -0.044 32.420 32.500 -0.060 0.000 0.714 81 K HN 0.319 nan 8.250 nan 0.000 0.440 82 E N 0.096 120.313 120.200 0.028 0.000 2.204 82 E HA -0.164 4.203 4.350 0.028 0.000 0.195 82 E C 0.908 177.543 176.600 0.059 0.000 0.990 82 E CA 1.127 57.547 56.400 0.033 0.000 0.821 82 E CB 0.057 29.777 29.700 0.033 0.000 0.750 82 E HN 0.361 nan 8.360 nan 0.000 0.477 83 D N -1.117 119.358 120.400 0.125 0.000 2.328 83 D HA 0.091 4.748 4.640 0.028 0.000 0.221 83 D C 0.917 177.226 176.300 0.017 0.000 1.072 83 D CA 0.637 54.736 54.000 0.165 0.000 0.850 83 D CB 0.864 41.905 40.800 0.401 0.000 0.922 83 D HN 0.278 nan 8.370 nan 0.000 0.516 84 G N 0.189 108.968 108.800 -0.035 0.000 2.159 84 G HA2 -0.247 3.730 3.960 0.028 0.000 0.227 84 G HA3 -0.247 3.730 3.960 0.028 0.000 0.227 84 G C 0.033 174.745 174.900 -0.314 0.000 0.986 84 G CA -0.598 44.391 45.100 -0.185 0.000 0.651 84 G HN 0.227 nan 8.290 nan 0.000 0.523 85 F N 0.637 120.571 119.950 -0.026 0.000 2.384 85 F HA 0.611 5.153 4.527 0.025 0.000 0.338 85 F C 1.215 176.986 175.800 -0.047 0.000 1.103 85 F CA -0.852 57.124 58.000 -0.040 0.000 1.157 85 F CB 1.015 39.989 39.000 -0.043 0.000 1.167 85 F HN -0.088 nan 8.300 nan 0.000 0.529 86 L N 4.954 126.252 121.223 0.126 0.000 2.312 86 L HA 0.458 4.815 4.340 0.028 0.000 0.287 86 L C -0.505 176.402 176.870 0.063 0.000 1.091 86 L CA -0.666 54.208 54.840 0.056 0.000 0.846 86 L CB -0.241 41.834 42.059 0.027 0.000 1.219 86 L HN 0.407 nan 8.230 nan 0.000 0.439 87 V N 0.362 120.285 119.914 0.016 0.000 2.876 87 V HA 0.631 4.768 4.120 0.028 0.000 0.312 87 V C -0.334 175.718 176.094 -0.070 0.000 1.085 87 V CA -0.905 61.383 62.300 -0.021 0.000 0.945 87 V CB 1.938 33.678 31.823 -0.138 0.000 1.017 87 V HN 0.774 nan 8.190 nan 0.000 0.428 88 E N 3.264 123.432 120.200 -0.052 0.000 2.250 88 E HA 0.680 5.047 4.350 0.028 0.000 0.265 88 E C -2.789 173.718 176.600 -0.154 0.000 1.033 88 E CA -2.301 54.059 56.400 -0.067 0.000 0.888 88 E CB 1.131 30.826 29.700 -0.008 0.000 1.151 88 E HN 0.505 nan 8.360 nan 0.000 0.412 89 P HA 0.102 nan 4.420 nan 0.000 0.269 89 P C -2.469 174.720 177.300 -0.185 0.000 1.217 89 P CA -0.831 62.166 63.100 -0.170 0.000 0.783 89 P CB -0.266 31.389 31.700 -0.075 0.000 0.898 90 P HA 0.134 nan 4.420 nan 0.000 0.272 90 P C -0.557 176.493 177.300 -0.418 0.000 1.223 90 P CA 0.292 63.119 63.100 -0.454 0.000 0.784 90 P CB 0.473 31.551 31.700 -1.037 0.000 0.923 91 K N 1.610 121.810 120.400 -0.334 0.000 2.318 91 K HA 0.342 4.679 4.320 0.028 0.000 0.249 91 K C -0.537 176.021 176.600 -0.071 0.000 0.942 91 K CA -0.738 55.488 56.287 -0.101 0.000 0.808 91 K CB 1.193 33.698 32.500 0.008 0.000 1.189 91 K HN 0.517 nan 8.250 nan 0.000 0.428 92 H N 0.565 119.751 119.070 0.194 0.000 3.067 92 H HA 0.307 4.880 4.556 0.029 0.000 0.265 92 H C 0.001 175.393 175.328 0.107 0.000 1.234 92 H CA -0.001 56.167 56.048 0.200 0.000 1.452 92 H CB 0.608 30.475 29.762 0.174 0.000 1.527 92 H HN 0.627 nan 8.280 nan 0.000 0.486 96 Y N 1.683 121.939 120.300 -0.074 0.000 2.486 96 Y HA 0.571 5.138 4.550 0.028 0.000 0.348 96 Y C -0.009 175.805 175.900 -0.145 0.000 1.000 96 Y CA 0.720 58.701 58.100 -0.199 0.000 1.253 96 Y CB 0.609 38.912 38.460 -0.262 0.000 1.140 96 Y HN 0.643 nan 8.280 nan 0.000 0.526 97 T N 7.934 122.256 114.554 -0.386 0.000 2.912 97 T HA 0.586 4.953 4.350 0.028 0.000 0.299 97 T C -1.269 173.216 174.700 -0.360 0.000 1.052 97 T CA -0.546 61.317 62.100 -0.396 0.000 0.996 97 T CB 1.136 69.790 68.868 -0.357 0.000 1.070 97 T HN 0.479 nan 8.240 nan 0.000 0.465 98 F N 0.039 119.659 119.950 -0.550 0.000 2.664 98 F HA 0.876 5.420 4.527 0.027 0.000 0.317 98 F C -2.033 173.378 175.800 -0.649 0.000 1.108 98 F CA -1.615 56.108 58.000 -0.461 0.000 0.957 98 F CB 1.126 39.961 39.000 -0.276 0.000 1.365 98 F HN 0.492 nan 8.300 nan 0.000 0.475 99 Y N 0.631 120.945 120.300 0.022 0.000 2.562 99 Y HA 0.749 5.316 4.550 0.028 0.000 0.343 99 Y C -0.776 175.185 175.900 0.102 0.000 1.025 99 Y CA -1.371 56.668 58.100 -0.102 0.000 1.082 99 Y CB 2.160 40.533 38.460 -0.145 0.000 1.264 99 Y HN 0.694 nan 8.280 nan 0.000 0.478 100 V N 2.193 122.201 119.914 0.157 0.000 2.808 100 V HA 0.375 4.512 4.120 0.028 0.000 0.308 100 V C -1.241 174.839 176.094 -0.022 0.000 1.099 100 V CA -0.759 61.614 62.300 0.122 0.000 0.920 100 V CB 1.969 33.898 31.823 0.176 0.000 1.014 100 V HN 0.772 nan 8.190 nan 0.000 0.425 101 E N 5.011 125.183 120.200 -0.047 0.000 2.180 101 E HA 0.484 4.851 4.350 0.028 0.000 0.283 101 E C 0.081 176.491 176.600 -0.317 0.000 1.061 101 E CA -0.046 56.270 56.400 -0.140 0.000 0.861 101 E CB 1.697 31.362 29.700 -0.058 0.000 1.056 101 E HN 0.809 nan 8.360 nan 0.000 0.407 102 A N 5.265 127.731 122.820 -0.590 0.000 2.304 102 A HA 0.494 4.831 4.320 0.028 0.000 0.301 102 A C -2.239 174.924 177.584 -0.703 0.000 1.132 102 A CA -1.633 49.811 52.037 -0.988 0.000 0.819 102 A CB 0.230 18.452 19.000 -1.297 0.000 1.094 102 A HN 0.297 nan 8.150 nan 0.000 0.492 103 P HA 0.219 nan 4.420 nan 0.000 0.263 103 P C 1.032 178.297 177.300 -0.059 0.000 1.175 103 P CA 2.130 65.097 63.100 -0.220 0.000 0.761 103 P CB 0.552 32.191 31.700 -0.101 0.000 0.794 104 G N 2.243 111.082 108.800 0.064 0.000 2.213 104 G HA2 -0.060 3.917 3.960 0.028 0.000 0.236 104 G HA3 -0.060 3.917 3.960 0.028 0.000 0.236 104 G C 0.672 175.739 174.900 0.278 0.000 0.991 104 G CA 0.176 45.403 45.100 0.211 0.000 0.629 104 G HN 1.116 nan 8.290 nan 0.000 0.517 105 G N -1.021 107.874 108.800 0.159 0.000 2.207 105 G HA2 0.281 4.258 3.960 0.028 0.000 0.216 105 G HA3 0.281 4.258 3.960 0.028 0.000 0.216 105 G C 0.106 175.222 174.900 0.359 0.000 1.053 105 G CA 0.478 45.699 45.100 0.202 0.000 0.764 105 G HN 2.207 nan 8.290 nan 0.000 0.495 106 F N -1.515 118.486 119.950 0.086 0.000 2.643 106 F HA 0.875 5.418 4.527 0.025 0.000 0.314 106 F C -0.112 175.703 175.800 0.024 0.000 1.096 106 F CA -1.240 56.784 58.000 0.040 0.000 0.953 106 F CB 1.057 39.994 39.000 -0.105 0.000 1.345 106 F HN 0.047 nan 8.300 nan 0.000 0.468 107 T N 2.944 117.556 114.554 0.096 0.000 2.837 107 T HA 0.607 4.974 4.350 0.028 0.000 0.285 107 T C -0.352 174.382 174.700 0.058 0.000 0.984 107 T CA -0.317 61.783 62.100 0.000 0.000 1.049 107 T CB 1.102 70.013 68.868 0.073 0.000 0.947 107 T HN 0.490 nan 8.240 nan 0.000 0.472 108 I N 2.215 122.772 120.570 -0.022 0.000 2.441 108 I HA 0.369 4.556 4.170 0.028 0.000 0.295 108 I C 0.298 176.367 176.117 -0.082 0.000 0.994 108 I CA -0.753 60.546 61.300 -0.002 0.000 1.144 108 I CB 1.855 39.791 38.000 -0.108 0.000 1.314 108 I HN 0.578 nan 8.210 nan 0.000 0.445 109 E N 5.679 125.798 120.200 -0.134 0.000 2.191 109 E HA 0.620 4.987 4.350 0.028 0.000 0.278 109 E C -1.559 174.774 176.600 -0.445 0.000 0.972 109 E CA -0.496 55.634 56.400 -0.450 0.000 0.804 109 E CB 1.889 31.362 29.700 -0.379 0.000 1.110 109 E HN 0.353 nan 8.360 nan 0.000 0.394 112 C N 0.000 119.327 119.300 0.045 0.000 2.653 112 C HA 0.000 4.477 4.460 0.028 0.000 0.325 112 C CA 0.000 59.060 59.018 0.071 0.000 1.963 112 C CB 0.000 27.806 27.740 0.110 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568