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 2oe1_1_B DATA FIRST_RESID -1 DATA SEQUENCE SSYTSITKLT NLTEFRNLIK QNDKLVIDFY ATWCGPCKMM QPHLTKLIQA DATA SEQUENCE YPDVRFVKCD VDESPDIAKE CEVTAMPTFV LGKDGQLIGK IIGANPTALE DATA SEQUENCE KGIKDL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.565 174.600 -0.058 0.000 1.055 -1 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 -1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 0 S N -0.699 114.970 115.700 -0.052 0.000 2.705 0 S HA 0.586 5.056 4.470 -0.000 0.000 0.280 0 S C 0.382 174.964 174.600 -0.029 0.000 1.174 0 S CA -0.214 57.962 58.200 -0.040 0.000 0.823 0 S CB 0.356 63.549 63.200 -0.012 0.000 1.162 0 S HN 1.533 nan 8.310 nan 0.000 0.487 1 Y N 1.797 122.045 120.300 -0.087 0.000 2.102 1 Y HA -0.226 4.324 4.550 0.000 0.000 0.280 1 Y C 2.753 178.609 175.900 -0.073 0.000 1.178 1 Y CA 3.175 61.228 58.100 -0.077 0.000 1.146 1 Y CB -0.920 37.488 38.460 -0.088 0.000 0.968 1 Y HN 0.929 nan 8.280 nan 0.000 0.504 2 T N -2.899 111.640 114.554 -0.026 0.000 2.904 2 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 2 T C 1.831 176.450 174.700 -0.135 0.000 1.059 2 T CA 1.295 63.347 62.100 -0.080 0.000 1.137 2 T CB -0.816 68.075 68.868 0.037 0.000 0.879 2 T HN 0.454 nan 8.240 nan 0.000 0.467 3 S N 1.438 117.077 115.700 -0.102 0.000 2.535 3 S HA 0.293 4.762 4.470 -0.000 0.000 0.214 3 S C 0.906 175.458 174.600 -0.079 0.000 0.980 3 S CA -0.718 57.437 58.200 -0.074 0.000 0.907 3 S CB -0.938 62.236 63.200 -0.042 0.000 0.790 3 S HN 0.795 nan 8.310 nan 0.000 0.510 4 I N 1.164 121.666 120.570 -0.114 0.000 2.836 4 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 4 I C -0.021 176.050 176.117 -0.076 0.000 1.174 4 I CA -0.573 60.685 61.300 -0.071 0.000 1.405 4 I CB -0.183 37.792 38.000 -0.041 0.000 1.385 4 I HN -0.160 nan 8.210 nan 0.000 0.594 5 T N 4.410 118.946 114.554 -0.029 0.000 2.891 5 T HA -0.043 4.307 4.350 -0.000 0.000 0.296 5 T C 0.154 174.834 174.700 -0.033 0.000 1.025 5 T CA 0.164 62.251 62.100 -0.021 0.000 1.149 5 T CB -0.023 68.847 68.868 0.003 0.000 1.007 5 T HN 0.617 nan 8.240 nan 0.000 0.528 6 K N 4.659 125.043 120.400 -0.026 0.000 2.334 6 K HA 0.323 4.642 4.320 -0.000 0.000 0.265 6 K C -0.226 176.372 176.600 -0.003 0.000 1.039 6 K CA -0.616 55.665 56.287 -0.009 0.000 0.920 6 K CB 0.322 32.826 32.500 0.008 0.000 1.160 6 K HN 0.534 nan 8.250 nan 0.000 0.451 7 L N 3.701 124.917 121.223 -0.013 0.000 2.485 7 L HA 0.044 4.384 4.340 -0.000 0.000 0.275 7 L C 1.257 178.122 176.870 -0.008 0.000 1.207 7 L CA 0.268 55.109 54.840 0.001 0.000 0.855 7 L CB 0.711 42.772 42.059 0.003 0.000 1.114 7 L HN 0.859 nan 8.230 nan 0.000 0.485 8 T N -2.122 112.440 114.554 0.012 0.000 3.041 8 T HA 0.173 4.523 4.350 -0.000 0.000 0.276 8 T C 0.108 174.817 174.700 0.015 0.000 0.948 8 T CA -0.447 61.657 62.100 0.006 0.000 0.885 8 T CB -0.003 68.871 68.868 0.010 0.000 1.175 8 T HN 0.556 nan 8.240 nan 0.000 0.529 9 N N -0.341 118.382 118.700 0.038 0.000 2.308 9 N HA 0.500 5.240 4.740 -0.000 0.000 0.283 9 N C 0.152 175.722 175.510 0.099 0.000 1.105 9 N CA -0.724 52.356 53.050 0.051 0.000 0.840 9 N CB 1.689 40.204 38.487 0.048 0.000 1.633 9 N HN -0.069 nan 8.380 nan 0.000 0.476 10 L N 2.071 123.352 121.223 0.095 0.000 2.093 10 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 10 L C 1.734 178.738 176.870 0.224 0.000 1.085 10 L CA 2.011 56.953 54.840 0.170 0.000 0.755 10 L CB -0.798 41.325 42.059 0.106 0.000 0.904 10 L HN 0.818 nan 8.230 nan 0.000 0.435 11 T N -1.047 113.584 114.554 0.128 0.000 2.777 11 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 11 T C 1.720 176.473 174.700 0.088 0.000 1.040 11 T CA 1.339 63.494 62.100 0.093 0.000 1.141 11 T CB -0.124 68.777 68.868 0.056 0.000 0.868 11 T HN 0.456 nan 8.240 nan 0.000 0.444 12 E N 0.401 120.660 120.200 0.099 0.000 2.077 12 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 12 E C 2.024 178.693 176.600 0.115 0.000 0.989 12 E CA 1.082 57.533 56.400 0.085 0.000 0.800 12 E CB -0.259 29.487 29.700 0.078 0.000 0.746 12 E HN 0.531 nan 8.360 nan 0.000 0.452 13 F N 1.655 121.612 119.950 0.011 0.000 2.075 13 F HA -0.150 4.377 4.527 0.001 0.000 0.297 13 F C 2.366 178.177 175.800 0.019 0.000 1.113 13 F CA 1.848 59.857 58.000 0.016 0.000 1.218 13 F CB -0.306 38.717 39.000 0.039 0.000 0.984 13 F HN -0.121 nan 8.300 nan 0.000 0.472 14 R N 0.566 120.968 120.500 -0.163 0.000 2.096 14 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 14 R C 2.042 178.242 176.300 -0.167 0.000 1.139 14 R CA 2.236 58.189 56.100 -0.245 0.000 0.952 14 R CB -0.922 29.342 30.300 -0.059 0.000 0.854 14 R HN 0.500 nan 8.270 nan 0.000 0.436 15 N N 0.381 119.036 118.700 -0.075 0.000 2.084 15 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 15 N C 1.757 177.225 175.510 -0.070 0.000 1.030 15 N CA 0.832 53.849 53.050 -0.055 0.000 0.849 15 N CB -0.157 38.318 38.487 -0.019 0.000 1.012 15 N HN 0.039 nan 8.380 nan 0.000 0.423 16 L N 1.392 122.573 121.223 -0.070 0.000 2.043 16 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 16 L C 1.863 178.664 176.870 -0.115 0.000 1.075 16 L CA 1.433 56.230 54.840 -0.070 0.000 0.752 16 L CB -0.277 41.757 42.059 -0.042 0.000 0.891 16 L HN 0.220 nan 8.230 nan 0.000 0.432 17 I N -0.852 119.597 120.570 -0.203 0.000 2.226 17 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 17 I C 2.356 178.394 176.117 -0.132 0.000 1.100 17 I CA 1.475 62.648 61.300 -0.212 0.000 1.374 17 I CB -0.303 37.489 38.000 -0.346 0.000 1.057 17 I HN 0.199 nan 8.210 nan 0.000 0.413 18 K N 0.308 120.639 120.400 -0.115 0.000 2.097 18 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 18 K C 2.034 178.601 176.600 -0.054 0.000 1.050 18 K CA 1.114 57.356 56.287 -0.075 0.000 0.938 18 K CB -0.107 32.355 32.500 -0.062 0.000 0.718 18 K HN 0.383 nan 8.250 nan 0.000 0.442 19 Q N 0.167 119.936 119.800 -0.052 0.000 2.435 19 Q HA 0.043 4.383 4.340 -0.000 0.000 0.207 19 Q C -0.130 175.851 176.000 -0.032 0.000 0.956 19 Q CA 0.356 56.138 55.803 -0.035 0.000 0.917 19 Q CB 0.279 29.000 28.738 -0.028 0.000 0.997 19 Q HN 0.206 nan 8.270 nan 0.000 0.497 20 N N 0.710 119.385 118.700 -0.042 0.000 2.372 20 N HA 0.055 4.795 4.740 -0.000 0.000 0.285 20 N C -0.569 174.917 175.510 -0.039 0.000 1.008 20 N CA -0.175 52.852 53.050 -0.038 0.000 0.880 20 N CB 1.672 40.132 38.487 -0.045 0.000 1.239 20 N HN -0.012 nan 8.380 nan 0.000 0.484 21 D N 1.464 121.847 120.400 -0.028 0.000 2.178 21 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 21 D C -0.171 176.108 176.300 -0.036 0.000 0.974 21 D CA 1.643 55.627 54.000 -0.026 0.000 0.841 21 D CB 0.503 41.296 40.800 -0.013 0.000 0.953 21 D HN 0.414 nan 8.370 nan 0.000 0.478 22 K N -0.099 120.274 120.400 -0.045 0.000 2.581 22 K HA 0.432 4.752 4.320 -0.000 0.000 0.249 22 K C -1.520 175.014 176.600 -0.110 0.000 0.966 22 K CA -0.664 55.580 56.287 -0.072 0.000 0.811 22 K CB 2.665 35.132 32.500 -0.055 0.000 1.223 22 K HN -0.152 nan 8.250 nan 0.000 0.438 23 L N 2.822 123.961 121.223 -0.140 0.000 2.436 23 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 23 L C -1.647 175.094 176.870 -0.216 0.000 0.974 23 L CA -0.717 54.028 54.840 -0.159 0.000 0.826 23 L CB 2.214 44.217 42.059 -0.094 0.000 1.291 23 L HN 0.377 nan 8.230 nan 0.000 0.406 24 V N 6.057 125.775 119.914 -0.326 0.000 2.448 24 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 24 V C -0.215 175.851 176.094 -0.046 0.000 1.025 24 V CA -0.411 61.747 62.300 -0.237 0.000 0.859 24 V CB 1.711 33.216 31.823 -0.531 0.000 0.988 24 V HN 0.594 nan 8.190 nan 0.000 0.431 25 I N 3.449 124.049 120.570 0.050 0.000 2.362 25 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 25 I C -0.486 175.645 176.117 0.024 0.000 0.994 25 I CA -0.424 60.862 61.300 -0.022 0.000 1.158 25 I CB 1.666 39.571 38.000 -0.158 0.000 1.315 25 I HN 0.490 nan 8.210 nan 0.000 0.451 26 D N 7.032 127.462 120.400 0.050 0.000 2.411 26 D HA 0.220 4.860 4.640 -0.000 0.000 0.225 26 D C -0.881 175.381 176.300 -0.063 0.000 1.156 26 D CA -0.174 53.864 54.000 0.063 0.000 0.874 26 D CB 0.290 41.293 40.800 0.338 0.000 1.034 26 D HN 0.156 nan 8.370 nan 0.000 0.502 27 F N 4.681 124.579 119.950 -0.086 0.000 2.413 27 F HA 0.243 4.770 4.527 -0.000 0.000 0.359 27 F C 0.120 175.851 175.800 -0.115 0.000 1.122 27 F CA -0.571 57.362 58.000 -0.112 0.000 1.160 27 F CB 0.297 39.204 39.000 -0.155 0.000 1.146 27 F HN 0.271 nan 8.300 nan 0.000 0.514 28 Y N 1.565 121.864 120.300 -0.001 0.000 2.634 28 Y HA 0.919 5.469 4.550 -0.000 0.000 0.340 28 Y C -1.210 174.612 175.900 -0.129 0.000 1.058 28 Y CA -1.984 56.061 58.100 -0.092 0.000 1.081 28 Y CB 1.123 39.558 38.460 -0.042 0.000 1.295 28 Y HN 0.496 nan 8.280 nan 0.000 0.487 29 A N 0.436 123.130 122.820 -0.210 0.000 2.386 29 A HA 0.505 4.824 4.320 -0.000 0.000 0.311 29 A C 0.681 178.085 177.584 -0.300 0.000 1.068 29 A CA -0.248 51.531 52.037 -0.431 0.000 0.743 29 A CB 0.973 19.409 19.000 -0.940 0.000 1.258 29 A HN 1.107 nan 8.150 nan 0.000 0.429 30 T N -1.264 113.223 114.554 -0.111 0.000 2.915 30 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 30 T C 1.280 175.968 174.700 -0.021 0.000 1.071 30 T CA 1.616 63.742 62.100 0.042 0.000 1.132 30 T CB -0.349 68.615 68.868 0.159 0.000 0.878 30 T HN 0.913 nan 8.240 nan 0.000 0.479 31 W N 0.565 121.912 121.300 0.078 0.000 3.047 31 W HA 0.420 5.080 4.660 -0.000 0.000 0.250 31 W C 0.442 176.988 176.519 0.044 0.000 1.314 31 W CA -1.116 56.259 57.345 0.049 0.000 1.540 31 W CB -1.099 28.381 29.460 0.033 0.000 1.127 31 W HN 0.236 nan 8.180 nan 0.000 0.679 32 C N 3.701 122.695 119.300 -0.509 0.000 2.246 32 C HA 0.589 5.049 4.460 -0.000 0.000 0.329 32 C C 2.149 177.033 174.990 -0.176 0.000 1.221 32 C CA 0.417 59.147 59.018 -0.481 0.000 1.697 32 C CB -0.080 27.079 27.740 -0.967 0.000 2.312 32 C HN 0.471 nan 8.230 nan 0.000 0.509 33 G N 6.436 115.218 108.800 -0.030 0.000 2.446 33 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 33 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 33 G C -0.627 174.254 174.900 -0.031 0.000 1.168 33 G CA 1.019 46.111 45.100 -0.013 0.000 0.771 33 G HN 0.641 nan 8.290 nan 0.000 0.551 34 P HA -0.044 nan 4.420 nan 0.000 0.219 34 P C 1.776 179.065 177.300 -0.018 0.000 1.146 34 P CA 0.880 63.974 63.100 -0.009 0.000 0.808 34 P CB -0.124 31.578 31.700 0.004 0.000 0.779 35 C N -0.577 118.682 119.300 -0.068 0.000 2.446 35 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 35 C C 2.486 177.391 174.990 -0.142 0.000 1.275 35 C CA 0.799 59.772 59.018 -0.075 0.000 1.727 35 C CB -1.323 26.369 27.740 -0.081 0.000 2.010 35 C HN 0.274 nan 8.230 nan 0.000 0.486 36 K N 0.353 120.665 120.400 -0.146 0.000 2.009 36 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 36 K C 2.097 178.618 176.600 -0.132 0.000 1.049 36 K CA 1.406 57.588 56.287 -0.174 0.000 0.929 36 K CB -0.238 32.198 32.500 -0.107 0.000 0.714 36 K HN 0.326 nan 8.250 nan 0.000 0.440 37 M N 0.053 119.622 119.600 -0.052 0.000 2.202 37 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 37 M C 1.920 178.268 176.300 0.080 0.000 1.063 37 M CA 1.494 56.800 55.300 0.009 0.000 1.097 37 M CB -0.646 31.976 32.600 0.036 0.000 1.382 37 M HN 0.182 nan 8.290 nan 0.000 0.413 38 M N -0.306 119.332 119.600 0.063 0.000 2.492 38 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 38 M C 1.926 178.261 176.300 0.057 0.000 1.090 38 M CA 0.894 56.283 55.300 0.150 0.000 1.110 38 M CB -0.918 31.822 32.600 0.233 0.000 1.407 38 M HN 0.377 nan 8.290 nan 0.000 0.470 39 Q N 0.644 120.339 119.800 -0.174 0.000 2.045 39 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 39 Q C -0.609 175.311 176.000 -0.133 0.000 0.991 39 Q CA 1.683 57.271 55.803 -0.358 0.000 0.851 39 Q CB -1.435 26.850 28.738 -0.756 0.000 0.911 39 Q HN 0.391 nan 8.270 nan 0.000 0.418 40 P HA -0.153 nan 4.420 nan 0.000 0.221 40 P C 0.364 177.567 177.300 -0.163 0.000 1.150 40 P CA 1.476 64.488 63.100 -0.147 0.000 0.800 40 P CB -0.033 31.550 31.700 -0.196 0.000 0.787 41 H N -0.882 118.156 119.070 -0.054 0.000 2.389 41 H HA -0.040 4.515 4.556 -0.000 0.000 0.299 41 H C 2.010 177.304 175.328 -0.058 0.000 1.081 41 H CA 0.893 56.912 56.048 -0.049 0.000 1.345 41 H CB -0.650 29.083 29.762 -0.049 0.000 1.393 41 H HN -0.003 nan 8.280 nan 0.000 0.520 42 L N 0.028 121.299 121.223 0.080 0.000 2.093 42 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 42 L C 2.161 178.963 176.870 -0.113 0.000 1.085 42 L CA 1.566 56.421 54.840 0.024 0.000 0.755 42 L CB -0.515 41.653 42.059 0.182 0.000 0.904 42 L HN 0.214 nan 8.230 nan 0.000 0.435 43 T N -0.780 113.740 114.554 -0.056 0.000 2.684 43 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 43 T C 1.898 176.524 174.700 -0.125 0.000 1.036 43 T CA 1.800 63.846 62.100 -0.091 0.000 1.148 43 T CB -0.202 68.638 68.868 -0.046 0.000 0.863 43 T HN 0.131 nan 8.240 nan 0.000 0.436 44 K N 1.215 121.560 120.400 -0.091 0.000 2.026 44 K HA 0.046 4.366 4.320 -0.000 0.000 0.208 44 K C 2.073 178.639 176.600 -0.056 0.000 1.048 44 K CA 1.328 57.574 56.287 -0.068 0.000 0.929 44 K CB -0.784 31.693 32.500 -0.039 0.000 0.713 44 K HN 0.320 nan 8.250 nan 0.000 0.439 45 L N 0.144 121.337 121.223 -0.051 0.000 2.083 45 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 45 L C 2.374 179.107 176.870 -0.229 0.000 1.083 45 L CA 1.111 55.973 54.840 0.036 0.000 0.752 45 L CB -0.358 41.754 42.059 0.088 0.000 0.899 45 L HN 0.168 nan 8.230 nan 0.000 0.433 46 I N -0.679 119.485 120.570 -0.676 0.000 2.286 46 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 46 I C 2.573 178.546 176.117 -0.240 0.000 1.115 46 I CA 1.325 62.136 61.300 -0.815 0.000 1.392 46 I CB -0.164 37.463 38.000 -0.622 0.000 1.065 46 I HN 0.333 nan 8.210 nan 0.000 0.418 47 Q N 0.192 119.894 119.800 -0.163 0.000 2.137 47 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 47 Q C 2.415 178.358 176.000 -0.095 0.000 0.960 47 Q CA 1.411 57.157 55.803 -0.095 0.000 0.847 47 Q CB -0.175 28.512 28.738 -0.086 0.000 0.915 47 Q HN 0.555 nan 8.270 nan 0.000 0.448 48 A N 0.001 122.752 122.820 -0.114 0.000 2.014 48 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 48 A C 0.263 177.519 177.584 -0.546 0.000 1.163 48 A CA 0.798 52.657 52.037 -0.296 0.000 0.652 48 A CB -0.052 18.770 19.000 -0.297 0.000 0.808 48 A HN 0.332 nan 8.150 nan 0.000 0.449 49 Y N -0.258 120.093 120.300 0.085 0.000 2.836 49 Y HA 0.286 4.836 4.550 -0.001 0.000 0.359 49 Y C -1.695 174.312 175.900 0.179 0.000 1.060 49 Y CA -2.204 55.995 58.100 0.164 0.000 1.161 49 Y CB 0.813 39.442 38.460 0.282 0.000 1.225 49 Y HN 0.240 nan 8.280 nan 0.000 0.621 50 P HA -0.089 nan 4.420 nan 0.000 0.226 50 P C 0.228 177.606 177.300 0.131 0.000 1.153 50 P CA 1.211 64.381 63.100 0.116 0.000 0.777 50 P CB 0.548 32.274 31.700 0.042 0.000 0.794 51 D N -0.532 119.955 120.400 0.144 0.000 2.339 51 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 51 D C 0.327 176.691 176.300 0.107 0.000 1.050 51 D CA 0.253 54.318 54.000 0.108 0.000 0.856 51 D CB 0.373 41.227 40.800 0.089 0.000 0.922 51 D HN 0.071 nan 8.370 nan 0.000 0.518 52 V N 1.107 121.121 119.914 0.167 0.000 2.417 52 V HA 0.297 4.417 4.120 -0.000 0.000 0.291 52 V C 0.229 176.380 176.094 0.095 0.000 1.024 52 V CA -1.080 61.255 62.300 0.058 0.000 0.861 52 V CB 2.107 33.907 31.823 -0.038 0.000 0.985 52 V HN -0.162 nan 8.190 nan 0.000 0.436 53 R N 3.908 124.399 120.500 -0.015 0.000 2.267 53 R HA 0.423 4.763 4.340 -0.000 0.000 0.319 53 R C -1.380 174.893 176.300 -0.045 0.000 1.067 53 R CA 0.015 56.141 56.100 0.043 0.000 0.936 53 R CB 0.034 30.343 30.300 0.015 0.000 1.006 53 R HN 0.441 nan 8.270 nan 0.000 0.452 54 F N 5.226 125.193 119.950 0.029 0.000 2.427 54 F HA 0.424 4.951 4.527 -0.000 0.000 0.346 54 F C 0.266 176.072 175.800 0.010 0.000 1.120 54 F CA -0.488 57.532 58.000 0.034 0.000 1.033 54 F CB 1.602 40.631 39.000 0.049 0.000 1.126 54 F HN 0.361 nan 8.300 nan 0.000 0.462 55 V N 0.648 120.652 119.914 0.150 0.000 3.158 55 V HA 0.812 4.932 4.120 -0.000 0.000 0.311 55 V C -1.140 174.977 176.094 0.038 0.000 1.181 55 V CA -1.178 61.161 62.300 0.064 0.000 1.054 55 V CB 2.205 34.040 31.823 0.020 0.000 1.085 55 V HN 0.772 nan 8.190 nan 0.000 0.446 56 K N 0.121 120.512 120.400 -0.015 0.000 2.480 56 K HA 0.867 5.187 4.320 -0.000 0.000 0.258 56 K C -1.641 174.945 176.600 -0.024 0.000 0.990 56 K CA -0.608 55.691 56.287 0.022 0.000 0.857 56 K CB 1.992 34.513 32.500 0.035 0.000 1.384 56 K HN 0.958 nan 8.250 nan 0.000 0.446 57 C N 1.786 121.050 119.300 -0.061 0.000 2.716 57 C HA 0.337 4.797 4.460 -0.000 0.000 0.366 57 C C -1.474 173.227 174.990 -0.482 0.000 1.073 57 C CA -0.585 58.281 59.018 -0.254 0.000 1.260 57 C CB 0.963 28.390 27.740 -0.523 0.000 1.755 57 C HN 0.945 nan 8.230 nan 0.000 0.475 58 D N 3.393 123.463 120.400 -0.550 0.000 2.336 58 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 58 D C 1.387 177.489 176.300 -0.330 0.000 1.213 58 D CA 0.098 53.615 54.000 -0.804 0.000 0.870 58 D CB 1.670 42.207 40.800 -0.438 0.000 1.076 58 D HN 0.666 nan 8.370 nan 0.000 0.483 59 V N 1.665 121.422 119.914 -0.262 0.000 2.759 59 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 59 V C 1.084 177.153 176.094 -0.042 0.000 1.080 59 V CA 1.313 63.567 62.300 -0.076 0.000 1.101 59 V CB -0.133 31.662 31.823 -0.047 0.000 0.698 59 V HN 0.359 nan 8.190 nan 0.000 0.477 60 D N 0.323 120.703 120.400 -0.033 0.000 2.301 60 D HA -0.001 4.639 4.640 -0.000 0.000 0.206 60 D C 2.129 178.433 176.300 0.007 0.000 0.979 60 D CA 1.108 55.127 54.000 0.032 0.000 0.874 60 D CB 0.190 41.063 40.800 0.122 0.000 0.968 60 D HN 0.640 nan 8.370 nan 0.000 0.510 61 E N 0.315 120.502 120.200 -0.022 0.000 2.230 61 E HA 0.061 4.411 4.350 -0.000 0.000 0.192 61 E C 0.189 176.775 176.600 -0.024 0.000 0.987 61 E CA 0.445 56.836 56.400 -0.016 0.000 0.841 61 E CB 0.379 30.070 29.700 -0.015 0.000 0.783 61 E HN -0.090 nan 8.360 nan 0.000 0.481 62 S N 1.576 117.252 115.700 -0.040 0.000 2.139 62 S HA 0.140 4.610 4.470 -0.000 0.000 0.183 62 S C -2.012 172.565 174.600 -0.038 0.000 1.473 62 S CA -0.881 57.298 58.200 -0.036 0.000 1.263 62 S CB 0.977 64.151 63.200 -0.043 0.000 1.170 62 S HN 0.122 nan 8.310 nan 0.000 0.430 63 P HA -0.086 nan 4.420 nan 0.000 0.220 63 P C 0.482 177.744 177.300 -0.064 0.000 1.148 63 P CA 1.066 64.140 63.100 -0.044 0.000 0.803 63 P CB 0.211 31.894 31.700 -0.029 0.000 0.782 64 D N -0.002 120.364 120.400 -0.057 0.000 2.149 64 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 64 D C 2.150 178.384 176.300 -0.109 0.000 0.972 64 D CA 0.876 54.838 54.000 -0.064 0.000 0.835 64 D CB -0.460 40.317 40.800 -0.038 0.000 0.966 64 D HN 0.275 nan 8.370 nan 0.000 0.476 65 I N 1.227 121.717 120.570 -0.133 0.000 2.286 65 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 65 I C 2.556 178.516 176.117 -0.260 0.000 1.104 65 I CA 0.753 61.896 61.300 -0.262 0.000 1.397 65 I CB -0.313 37.519 38.000 -0.280 0.000 1.072 65 I HN -0.110 nan 8.210 nan 0.000 0.417 66 A N 1.226 123.940 122.820 -0.177 0.000 1.917 66 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 66 A C 2.296 179.662 177.584 -0.363 0.000 1.182 66 A CA 2.272 54.073 52.037 -0.394 0.000 0.633 66 A CB -0.495 18.379 19.000 -0.210 0.000 0.819 66 A HN 0.277 nan 8.150 nan 0.000 0.448 67 K N 0.271 120.545 120.400 -0.211 0.000 2.057 67 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 67 K C 1.853 178.367 176.600 -0.143 0.000 1.050 67 K CA 1.944 58.139 56.287 -0.152 0.000 0.935 67 K CB -0.378 32.066 32.500 -0.093 0.000 0.715 67 K HN 0.433 nan 8.250 nan 0.000 0.439 68 E N -0.366 119.747 120.200 -0.144 0.000 2.097 68 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 68 E C 0.907 177.462 176.600 -0.076 0.000 1.000 68 E CA 1.726 58.080 56.400 -0.077 0.000 0.804 68 E CB -0.319 29.351 29.700 -0.050 0.000 0.740 68 E HN 0.390 nan 8.360 nan 0.000 0.454 69 C N 1.374 120.547 119.300 -0.212 0.000 2.625 69 C HA 0.191 4.651 4.460 -0.000 0.000 0.285 69 C C -0.213 174.631 174.990 -0.244 0.000 1.279 69 C CA -0.282 58.606 59.018 -0.217 0.000 1.698 69 C CB -1.235 26.275 27.740 -0.384 0.000 1.821 69 C HN 0.393 nan 8.230 nan 0.000 0.600 70 E N 0.187 120.266 120.200 -0.203 0.000 2.269 70 E HA -0.178 4.172 4.350 -0.000 0.000 0.223 70 E C -0.373 176.110 176.600 -0.195 0.000 1.244 70 E CA 0.449 56.753 56.400 -0.159 0.000 0.713 70 E CB -1.213 28.432 29.700 -0.092 0.000 1.178 70 E HN 0.485 nan 8.360 nan 0.000 0.370 71 V N 1.435 121.171 119.914 -0.298 0.000 2.368 71 V HA 0.168 4.288 4.120 -0.000 0.000 0.266 71 V C 1.476 177.470 176.094 -0.167 0.000 1.045 71 V CA 0.797 62.920 62.300 -0.294 0.000 0.899 71 V CB 1.214 32.712 31.823 -0.541 0.000 1.006 71 V HN 0.425 nan 8.190 nan 0.000 0.470 72 T N 0.732 115.228 114.554 -0.097 0.000 3.004 72 T HA 0.501 4.851 4.350 -0.000 0.000 0.266 72 T C 0.430 175.132 174.700 0.002 0.000 0.986 72 T CA 0.460 62.537 62.100 -0.038 0.000 0.902 72 T CB 0.665 69.517 68.868 -0.026 0.000 1.118 72 T HN 0.713 nan 8.240 nan 0.000 0.522 73 A N 1.468 124.277 122.820 -0.019 0.000 2.350 73 A HA 0.890 5.210 4.320 -0.000 0.000 0.324 73 A C -0.914 176.649 177.584 -0.035 0.000 1.118 73 A CA -0.811 51.226 52.037 0.001 0.000 0.783 73 A CB 1.080 20.084 19.000 0.007 0.000 1.236 73 A HN 0.285 nan 8.150 nan 0.000 0.457 74 M N 2.877 122.451 119.600 -0.044 0.000 2.530 74 M HA 0.509 4.989 4.480 -0.000 0.000 0.307 74 M C -2.552 173.694 176.300 -0.090 0.000 1.161 74 M CA -1.984 53.257 55.300 -0.099 0.000 0.903 74 M CB 2.251 34.755 32.600 -0.160 0.000 1.711 74 M HN 0.463 nan 8.290 nan 0.000 0.451 75 P HA 0.316 nan 4.420 nan 0.000 0.278 75 P C -1.054 176.067 177.300 -0.299 0.000 1.238 75 P CA -0.297 62.659 63.100 -0.241 0.000 0.794 75 P CB 0.681 32.186 31.700 -0.327 0.000 0.955 76 T N 2.610 116.963 114.554 -0.335 0.000 2.807 76 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 76 T C -0.644 173.877 174.700 -0.299 0.000 0.993 76 T CA -0.063 61.911 62.100 -0.210 0.000 0.970 76 T CB 0.181 69.009 68.868 -0.066 0.000 0.950 76 T HN 0.110 nan 8.240 nan 0.000 0.441 77 F N 2.155 122.205 119.950 0.166 0.000 2.411 77 F HA 0.560 5.086 4.527 -0.001 0.000 0.352 77 F C 0.100 175.990 175.800 0.150 0.000 1.123 77 F CA -1.004 57.092 58.000 0.160 0.000 1.044 77 F CB 1.207 40.268 39.000 0.102 0.000 1.135 77 F HN 0.157 nan 8.300 nan 0.000 0.461 78 V N 5.226 125.336 119.914 0.328 0.000 2.435 78 V HA 0.442 4.562 4.120 -0.000 0.000 0.290 78 V C -0.101 176.091 176.094 0.164 0.000 1.030 78 V CA -0.770 61.687 62.300 0.263 0.000 0.881 78 V CB 1.747 33.813 31.823 0.405 0.000 0.983 78 V HN 0.541 nan 8.190 nan 0.000 0.445 79 L N 4.278 125.559 121.223 0.097 0.000 2.329 79 L HA 0.828 5.168 4.340 -0.000 0.000 0.279 79 L C 0.472 177.346 176.870 0.006 0.000 1.014 79 L CA -0.395 54.456 54.840 0.018 0.000 0.814 79 L CB 1.871 43.923 42.059 -0.011 0.000 1.257 79 L HN 0.745 nan 8.230 nan 0.000 0.424 80 G N 1.817 110.598 108.800 -0.031 0.000 2.495 80 G HA2 0.620 4.580 3.960 -0.000 0.000 0.318 80 G HA3 0.620 4.580 3.960 -0.000 0.000 0.318 80 G C -1.506 173.362 174.900 -0.054 0.000 1.257 80 G CA -0.439 44.637 45.100 -0.040 0.000 0.962 80 G HN 0.535 nan 8.290 nan 0.000 0.483 81 K N 1.476 121.850 120.400 -0.043 0.000 2.513 81 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 81 K C -0.803 175.776 176.600 -0.035 0.000 0.939 81 K CA -0.616 55.647 56.287 -0.040 0.000 0.793 81 K CB 1.320 33.800 32.500 -0.033 0.000 1.241 81 K HN 0.407 nan 8.250 nan 0.000 0.431 82 D N 3.204 123.584 120.400 -0.033 0.000 2.701 82 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 82 D C 0.549 176.829 176.300 -0.033 0.000 1.155 82 D CA 2.044 56.027 54.000 -0.028 0.000 0.649 82 D CB -1.114 39.673 40.800 -0.021 0.000 1.050 82 D HN 1.080 nan 8.370 nan 0.000 0.425 83 G N -0.267 108.506 108.800 -0.045 0.000 2.157 83 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.239 83 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.239 83 G C 0.066 174.930 174.900 -0.061 0.000 0.982 83 G CA 0.637 45.705 45.100 -0.053 0.000 0.650 83 G HN 0.789 nan 8.290 nan 0.000 0.527 84 Q N -0.723 119.044 119.800 -0.055 0.000 2.462 84 Q HA 0.754 5.094 4.340 -0.000 0.000 0.285 84 Q C -0.600 175.375 176.000 -0.042 0.000 1.035 84 Q CA -1.322 54.450 55.803 -0.052 0.000 0.799 84 Q CB 1.438 30.156 28.738 -0.033 0.000 1.452 84 Q HN 0.241 nan 8.270 nan 0.000 0.404 85 L N 2.667 123.872 121.223 -0.030 0.000 2.367 85 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 85 L C 0.793 177.669 176.870 0.010 0.000 1.129 85 L CA -0.116 54.726 54.840 0.003 0.000 0.839 85 L CB 0.427 42.513 42.059 0.045 0.000 1.133 85 L HN 0.801 nan 8.230 nan 0.000 0.453 86 I N -1.006 119.571 120.570 0.012 0.000 4.312 86 I HA 0.545 4.715 4.170 -0.000 0.000 0.324 86 I C 0.715 176.842 176.117 0.017 0.000 1.298 86 I CA -0.053 61.252 61.300 0.008 0.000 1.231 86 I CB 0.767 38.764 38.000 -0.004 0.000 1.152 86 I HN 0.513 nan 8.210 nan 0.000 0.421 87 G N 1.085 109.902 108.800 0.029 0.000 2.623 87 G HA2 0.550 4.509 3.960 -0.000 0.000 0.290 87 G HA3 0.550 4.509 3.960 -0.000 0.000 0.290 87 G C -2.092 172.846 174.900 0.063 0.000 1.437 87 G CA -0.742 44.380 45.100 0.036 0.000 0.798 87 G HN 0.153 nan 8.290 nan 0.000 0.488 88 K N 0.140 120.580 120.400 0.067 0.000 2.513 88 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 88 K C -1.636 175.025 176.600 0.101 0.000 0.939 88 K CA -0.760 55.584 56.287 0.095 0.000 0.793 88 K CB 1.947 34.484 32.500 0.063 0.000 1.241 88 K HN 0.342 nan 8.250 nan 0.000 0.431 89 I N 5.549 126.217 120.570 0.165 0.000 2.362 89 I HA 0.358 4.527 4.170 -0.000 0.000 0.289 89 I C -0.428 175.828 176.117 0.232 0.000 0.994 89 I CA -0.574 60.833 61.300 0.178 0.000 1.158 89 I CB 1.548 39.656 38.000 0.180 0.000 1.315 89 I HN 0.481 nan 8.210 nan 0.000 0.451 90 I N 6.030 126.686 120.570 0.143 0.000 2.336 90 I HA 0.707 4.877 4.170 -0.000 0.000 0.292 90 I C 0.692 176.880 176.117 0.118 0.000 0.991 90 I CA -0.247 61.115 61.300 0.103 0.000 1.227 90 I CB 1.219 39.247 38.000 0.047 0.000 1.366 90 I HN 0.797 nan 8.210 nan 0.000 0.466 91 G N 4.281 113.152 108.800 0.119 0.000 2.661 91 G HA2 0.023 3.983 3.960 -0.000 0.000 0.685 91 G HA3 0.023 3.983 3.960 -0.000 0.000 0.685 91 G C -0.317 174.702 174.900 0.198 0.000 1.298 91 G CA -0.412 44.755 45.100 0.113 0.000 0.855 91 G HN 0.982 nan 8.290 nan 0.000 0.560 92 A N 0.586 123.481 122.820 0.124 0.000 3.026 92 A HA 0.518 4.838 4.320 -0.000 0.000 0.272 92 A C 0.664 178.257 177.584 0.015 0.000 1.782 92 A CA 0.511 52.610 52.037 0.102 0.000 1.451 92 A CB -0.521 18.511 19.000 0.053 0.000 1.081 92 A HN 1.149 nan 8.150 nan 0.000 0.611 93 N N 2.092 120.799 118.700 0.013 0.000 2.851 93 N HA 0.312 5.052 4.740 -0.000 0.000 0.248 93 N C -2.333 173.094 175.510 -0.138 0.000 1.221 93 N CA -2.069 50.950 53.050 -0.051 0.000 0.847 93 N CB 1.405 39.892 38.487 -0.000 0.000 1.150 93 N HN 0.065 nan 8.380 nan 0.000 0.507 94 P HA -0.059 nan 4.420 nan 0.000 0.216 94 P C 1.075 178.280 177.300 -0.158 0.000 1.150 94 P CA 1.261 64.182 63.100 -0.297 0.000 0.837 94 P CB 0.430 31.813 31.700 -0.528 0.000 0.786 95 T N -0.563 113.926 114.554 -0.107 0.000 2.737 95 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 95 T C 1.926 176.593 174.700 -0.055 0.000 1.038 95 T CA 1.630 63.697 62.100 -0.056 0.000 1.144 95 T CB -0.926 67.921 68.868 -0.036 0.000 0.866 95 T HN 0.035 nan 8.240 nan 0.000 0.434 96 A N 1.268 124.054 122.820 -0.057 0.000 1.902 96 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 96 A C 2.234 179.776 177.584 -0.070 0.000 1.181 96 A CA 1.247 53.257 52.037 -0.044 0.000 0.623 96 A CB -0.829 18.158 19.000 -0.021 0.000 0.818 96 A HN 0.389 nan 8.150 nan 0.000 0.443 97 L N 0.188 121.338 121.223 -0.123 0.000 1.989 97 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 97 L C 2.319 179.093 176.870 -0.161 0.000 1.071 97 L CA 2.814 57.536 54.840 -0.196 0.000 0.749 97 L CB -0.795 41.016 42.059 -0.414 0.000 0.890 97 L HN 0.617 nan 8.230 nan 0.000 0.431 98 E N -0.604 119.521 120.200 -0.124 0.000 2.077 98 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 98 E C 2.293 178.827 176.600 -0.109 0.000 0.989 98 E CA 1.527 57.866 56.400 -0.102 0.000 0.800 98 E CB -0.167 29.532 29.700 -0.002 0.000 0.746 98 E HN 0.516 nan 8.360 nan 0.000 0.452 99 K N -0.374 119.985 120.400 -0.067 0.000 2.057 99 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 99 K C 2.086 178.647 176.600 -0.066 0.000 1.049 99 K CA 1.477 57.735 56.287 -0.047 0.000 0.931 99 K CB -0.375 32.108 32.500 -0.028 0.000 0.714 99 K HN 0.225 nan 8.250 nan 0.000 0.440 100 G N 1.166 109.920 108.800 -0.078 0.000 2.418 100 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 100 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 100 G C 1.496 176.319 174.900 -0.128 0.000 1.158 100 G CA 0.905 45.958 45.100 -0.079 0.000 0.771 100 G HN 0.266 nan 8.290 nan 0.000 0.545 101 I N 0.225 120.673 120.570 -0.204 0.000 2.252 101 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 101 I C 2.716 178.613 176.117 -0.366 0.000 1.102 101 I CA 1.262 62.362 61.300 -0.334 0.000 1.385 101 I CB -0.153 37.561 38.000 -0.477 0.000 1.064 101 I HN 0.120 nan 8.210 nan 0.000 0.414 102 K N 0.715 120.925 120.400 -0.317 0.000 2.113 102 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 102 K C 1.345 177.919 176.600 -0.043 0.000 1.047 102 K CA 1.863 58.079 56.287 -0.119 0.000 0.928 102 K CB -0.018 32.480 32.500 -0.003 0.000 0.716 102 K HN 0.242 nan 8.250 nan 0.000 0.446 103 D N 0.461 120.825 120.400 -0.059 0.000 2.347 103 D HA 0.008 4.648 4.640 -0.000 0.000 0.215 103 D C 0.712 176.991 176.300 -0.036 0.000 0.976 103 D CA 0.382 54.362 54.000 -0.033 0.000 0.884 103 D CB 0.095 40.878 40.800 -0.029 0.000 0.915 103 D HN 0.181 nan 8.370 nan 0.000 0.526 104 L N 0.000 121.186 121.223 -0.061 0.000 2.949 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 104 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 104 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502