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 2w88_1_C DATA FIRST_RESID 0 DATA SEQUENCE METFTVKMGA DSGLLQFEPA NVTVHPGDTV KWVNNKLPPH NILFDDKQVP DATA SEQUENCE GASKELADKL SHSQLMFSPG ESYEITFSSD FPAGTYTYYC APHRGAGMVG DATA SEQUENCE KITVEG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.280 176.300 -0.034 0.000 1.140 0 M CA 0.000 55.303 55.300 0.004 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 1 E N 1.814 121.985 120.200 -0.049 0.000 2.416 1 E HA 0.744 5.093 4.350 -0.002 0.000 0.273 1 E C -1.194 175.293 176.600 -0.187 0.000 0.935 1 E CA -1.092 55.207 56.400 -0.168 0.000 0.784 1 E CB 2.286 31.804 29.700 -0.304 0.000 1.301 1 E HN 0.398 nan 8.360 nan 0.000 0.454 2 T N 1.582 115.982 114.554 -0.256 0.000 2.809 2 T HA 0.377 4.727 4.350 -0.002 0.000 0.296 2 T C -0.996 173.536 174.700 -0.280 0.000 1.015 2 T CA -0.580 61.407 62.100 -0.188 0.000 0.954 2 T CB -0.151 68.644 68.868 -0.122 0.000 0.950 2 T HN 0.222 nan 8.240 nan 0.000 0.450 3 F N 2.025 121.888 119.950 -0.145 0.000 2.456 3 F HA 0.351 4.877 4.527 -0.002 0.000 0.358 3 F C 1.402 177.078 175.800 -0.207 0.000 1.095 3 F CA -0.430 57.472 58.000 -0.163 0.000 1.216 3 F CB 0.701 39.587 39.000 -0.190 0.000 1.125 3 F HN 0.288 nan 8.300 nan 0.000 0.549 4 T N 3.561 118.110 114.554 -0.007 0.000 2.771 4 T HA 0.520 4.869 4.350 -0.002 0.000 0.281 4 T C -0.575 174.087 174.700 -0.063 0.000 0.982 4 T CA -0.547 61.513 62.100 -0.068 0.000 0.978 4 T CB 1.157 70.002 68.868 -0.039 0.000 0.930 4 T HN 0.249 nan 8.240 nan 0.000 0.447 5 V N 4.898 124.724 119.914 -0.146 0.000 2.384 5 V HA 0.362 4.482 4.120 -0.002 0.000 0.287 5 V C 0.202 176.370 176.094 0.124 0.000 1.020 5 V CA -0.979 61.298 62.300 -0.039 0.000 0.850 5 V CB 1.491 33.201 31.823 -0.189 0.000 0.987 5 V HN 0.737 nan 8.190 nan 0.000 0.436 6 K N 4.806 125.290 120.400 0.140 0.000 2.298 6 K HA 0.473 4.792 4.320 -0.002 0.000 0.280 6 K C -0.264 176.423 176.600 0.145 0.000 1.032 6 K CA -0.023 56.339 56.287 0.124 0.000 0.958 6 K CB 0.747 33.285 32.500 0.064 0.000 0.978 6 K HN 0.593 nan 8.250 nan 0.000 0.472 7 M N 2.741 122.370 119.600 0.048 0.000 2.111 7 M HA 0.224 4.703 4.480 -0.002 0.000 0.351 7 M C 0.067 176.100 176.300 -0.446 0.000 1.214 7 M CA -0.178 54.950 55.300 -0.286 0.000 1.120 7 M CB 0.931 33.360 32.600 -0.286 0.000 1.443 7 M HN 0.874 nan 8.290 nan 0.000 0.429 8 G N 2.439 110.976 108.800 -0.438 0.000 3.402 8 G HA2 0.072 4.031 3.960 -0.002 0.000 0.686 8 G HA3 0.072 4.031 3.960 -0.002 0.000 0.686 8 G C -0.372 174.475 174.900 -0.088 0.000 0.983 8 G CA -0.479 44.493 45.100 -0.213 0.000 0.821 8 G HN 1.040 nan 8.290 nan 0.000 0.500 9 A N 2.154 124.936 122.820 -0.063 0.000 2.406 9 A HA 0.562 4.881 4.320 -0.002 0.000 0.243 9 A C 1.458 179.035 177.584 -0.011 0.000 1.082 9 A CA 0.787 52.810 52.037 -0.023 0.000 0.786 9 A CB 0.280 19.269 19.000 -0.017 0.000 1.029 9 A HN 0.747 nan 8.150 nan 0.000 0.495 10 D N 0.868 121.268 120.400 0.000 0.000 2.123 10 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 10 D C 2.293 178.594 176.300 0.001 0.000 0.992 10 D CA 2.045 56.048 54.000 0.005 0.000 0.833 10 D CB -0.406 40.399 40.800 0.008 0.000 0.954 10 D HN 0.735 nan 8.370 nan 0.000 0.455 11 S N -0.026 115.672 115.700 -0.002 0.000 2.444 11 S HA -0.151 4.318 4.470 -0.002 0.000 0.244 11 S C 1.899 176.492 174.600 -0.011 0.000 1.025 11 S CA 1.716 59.912 58.200 -0.006 0.000 0.995 11 S CB -0.523 62.673 63.200 -0.007 0.000 0.781 11 S HN 0.463 nan 8.310 nan 0.000 0.496 12 G N 0.201 108.992 108.800 -0.015 0.000 2.176 12 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.232 12 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.232 12 G C -0.056 174.819 174.900 -0.041 0.000 0.986 12 G CA 0.029 45.115 45.100 -0.023 0.000 0.643 12 G HN 0.543 nan 8.290 nan 0.000 0.522 13 L N 0.887 122.086 121.223 -0.041 0.000 2.456 13 L HA 0.327 4.666 4.340 -0.002 0.000 0.272 13 L C 1.283 178.104 176.870 -0.082 0.000 1.189 13 L CA -0.390 54.419 54.840 -0.053 0.000 0.846 13 L CB 0.776 42.813 42.059 -0.036 0.000 1.111 13 L HN 0.091 nan 8.230 nan 0.000 0.475 14 L N 4.687 125.845 121.223 -0.108 0.000 2.437 14 L HA 0.138 4.477 4.340 -0.002 0.000 0.243 14 L C -0.120 176.670 176.870 -0.133 0.000 1.346 14 L CA 0.098 54.846 54.840 -0.153 0.000 1.233 14 L CB -0.532 41.389 42.059 -0.230 0.000 1.436 14 L HN 0.684 nan 8.230 nan 0.000 0.416 15 Q N 0.078 119.790 119.800 -0.147 0.000 2.528 15 Q HA 0.541 4.881 4.340 -0.002 0.000 0.289 15 Q C -1.036 174.829 176.000 -0.226 0.000 1.091 15 Q CA -0.854 54.877 55.803 -0.120 0.000 0.797 15 Q CB 2.028 30.762 28.738 -0.006 0.000 1.466 15 Q HN 0.066 nan 8.270 nan 0.000 0.436 16 F N 1.055 121.032 119.950 0.046 0.000 2.429 16 F HA 0.272 4.798 4.527 -0.002 0.000 0.348 16 F C 0.379 176.224 175.800 0.076 0.000 1.109 16 F CA 0.043 58.107 58.000 0.107 0.000 1.232 16 F CB 0.836 39.985 39.000 0.248 0.000 1.157 16 F HN 0.408 nan 8.300 nan 0.000 0.564 17 E N 5.027 125.377 120.200 0.250 0.000 2.302 17 E HA 0.319 4.668 4.350 -0.002 0.000 0.263 17 E C -2.886 173.788 176.600 0.125 0.000 0.897 17 E CA -2.381 54.103 56.400 0.141 0.000 0.809 17 E CB 1.827 31.572 29.700 0.074 0.000 1.270 17 E HN 0.161 nan 8.360 nan 0.000 0.410 18 P HA 0.151 nan 4.420 nan 0.000 0.279 18 P C 0.093 177.470 177.300 0.129 0.000 1.239 18 P CA -0.069 63.086 63.100 0.091 0.000 0.789 18 P CB 1.811 33.542 31.700 0.052 0.000 0.933 19 A N 4.139 127.033 122.820 0.124 0.000 1.873 19 A HA -0.087 4.232 4.320 -0.002 0.000 0.215 19 A C 0.911 178.527 177.584 0.054 0.000 1.186 19 A CA 1.230 53.343 52.037 0.127 0.000 0.616 19 A CB -0.720 18.337 19.000 0.095 0.000 0.823 19 A HN 0.577 nan 8.150 nan 0.000 0.442 20 N N -0.337 118.376 118.700 0.021 0.000 2.421 20 N HA 0.511 5.250 4.740 -0.002 0.000 0.285 20 N C -1.260 174.217 175.510 -0.054 0.000 1.027 20 N CA -0.062 52.980 53.050 -0.012 0.000 0.918 20 N CB 1.947 40.422 38.487 -0.020 0.000 1.152 20 N HN 0.019 nan 8.380 nan 0.000 0.485 21 V N 0.991 120.837 119.914 -0.114 0.000 2.709 21 V HA 0.465 4.584 4.120 -0.002 0.000 0.308 21 V C -0.074 175.802 176.094 -0.363 0.000 1.062 21 V CA -0.755 61.381 62.300 -0.273 0.000 0.901 21 V CB 2.173 33.771 31.823 -0.376 0.000 1.003 21 V HN 0.573 nan 8.190 nan 0.000 0.425 22 T N 3.943 118.227 114.554 -0.451 0.000 2.794 22 T HA 0.693 5.042 4.350 -0.002 0.000 0.280 22 T C -0.254 173.966 174.700 -0.801 0.000 0.987 22 T CA -0.456 61.361 62.100 -0.472 0.000 0.993 22 T CB 1.568 70.261 68.868 -0.291 0.000 0.939 22 T HN 0.892 nan 8.240 nan 0.000 0.449 23 V N 1.092 120.553 119.914 -0.754 0.000 3.040 23 V HA 0.732 4.851 4.120 -0.002 0.000 0.312 23 V C -1.254 174.473 176.094 -0.612 0.000 1.115 23 V CA -1.125 60.693 62.300 -0.804 0.000 0.998 23 V CB 1.686 33.097 31.823 -0.685 0.000 1.042 23 V HN 0.971 nan 8.190 nan 0.000 0.433 24 H N 1.480 120.517 119.070 -0.055 0.000 2.533 24 H HA 0.654 5.209 4.556 -0.001 0.000 0.343 24 H C -2.674 172.643 175.328 -0.017 0.000 1.160 24 H CA -2.177 53.858 56.048 -0.022 0.000 1.218 24 H CB 1.362 31.139 29.762 0.026 0.000 1.566 24 H HN 0.519 nan 8.280 nan 0.000 0.522 25 P HA -0.000 nan 4.420 nan 0.000 0.265 25 P C 0.919 178.268 177.300 0.082 0.000 1.193 25 P CA 1.326 64.476 63.100 0.084 0.000 0.765 25 P CB 0.585 32.340 31.700 0.092 0.000 0.823 26 G N 1.650 110.486 108.800 0.059 0.000 2.234 26 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.235 26 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.235 26 G C 0.059 174.982 174.900 0.038 0.000 0.997 26 G CA -0.250 44.874 45.100 0.040 0.000 0.623 26 G HN 0.505 nan 8.290 nan 0.000 0.514 27 D N 0.778 121.222 120.400 0.073 0.000 2.383 27 D HA 0.594 5.233 4.640 -0.002 0.000 0.248 27 D C 0.313 176.664 176.300 0.084 0.000 1.170 27 D CA 0.651 54.710 54.000 0.099 0.000 0.977 27 D CB 1.014 41.940 40.800 0.208 0.000 1.120 27 D HN 0.114 nan 8.370 nan 0.000 0.481 28 T N 0.062 114.664 114.554 0.080 0.000 2.861 28 T HA 0.409 4.758 4.350 -0.002 0.000 0.287 28 T C -0.378 174.334 174.700 0.019 0.000 1.003 28 T CA -0.639 61.467 62.100 0.009 0.000 0.977 28 T CB 1.671 70.498 68.868 -0.068 0.000 0.996 28 T HN -0.027 nan 8.240 nan 0.000 0.448 29 V N 3.674 123.540 119.914 -0.080 0.000 2.394 29 V HA 0.532 4.651 4.120 -0.002 0.000 0.282 29 V C 0.113 175.915 176.094 -0.486 0.000 1.031 29 V CA -0.648 61.458 62.300 -0.324 0.000 0.881 29 V CB 1.485 33.001 31.823 -0.513 0.000 0.982 29 V HN 0.695 nan 8.190 nan 0.000 0.451 30 K N 5.398 125.535 120.400 -0.437 0.000 2.450 30 K HA 0.298 4.617 4.320 -0.002 0.000 0.257 30 K C -1.288 175.158 176.600 -0.256 0.000 0.953 30 K CA -0.541 55.589 56.287 -0.261 0.000 0.844 30 K CB 1.148 33.576 32.500 -0.120 0.000 1.103 30 K HN 0.640 nan 8.250 nan 0.000 0.429 31 W N 4.248 125.543 121.300 -0.007 0.000 2.316 31 W HA 0.289 4.948 4.660 -0.001 0.000 0.311 31 W C -0.248 176.305 176.519 0.056 0.000 1.217 31 W CA -0.711 56.668 57.345 0.057 0.000 1.199 31 W CB 1.591 31.105 29.460 0.089 0.000 1.202 31 W HN 0.144 nan 8.180 nan 0.000 0.528 32 V N 3.679 123.741 119.914 0.247 0.000 2.495 32 V HA 0.100 4.219 4.120 -0.002 0.000 0.298 32 V C 0.200 176.387 176.094 0.155 0.000 1.031 32 V CA -1.088 61.309 62.300 0.162 0.000 0.871 32 V CB 1.609 33.489 31.823 0.096 0.000 0.988 32 V HN 0.350 nan 8.190 nan 0.000 0.432 33 N N 3.739 122.522 118.700 0.138 0.000 2.416 33 N HA 0.101 4.840 4.740 -0.002 0.000 0.265 33 N C 0.311 175.886 175.510 0.108 0.000 1.195 33 N CA 0.433 53.565 53.050 0.137 0.000 0.943 33 N CB 0.517 39.090 38.487 0.143 0.000 1.115 33 N HN 0.799 nan 8.380 nan 0.000 0.481 34 N N 2.653 121.405 118.700 0.086 0.000 2.514 34 N HA 0.199 4.938 4.740 -0.002 0.000 0.232 34 N C -0.758 174.801 175.510 0.082 0.000 1.107 34 N CA 0.774 53.863 53.050 0.065 0.000 1.174 34 N CB 0.290 38.798 38.487 0.034 0.000 1.545 34 N HN 0.237 nan 8.380 nan 0.000 0.591 35 K N 1.298 121.743 120.400 0.075 0.000 2.118 35 K HA 0.345 4.664 4.320 -0.002 0.000 0.254 35 K C -0.248 176.449 176.600 0.162 0.000 0.961 35 K CA -0.666 55.670 56.287 0.082 0.000 0.876 35 K CB 0.997 33.516 32.500 0.032 0.000 1.077 35 K HN 0.438 nan 8.250 nan 0.000 0.440 36 L N 1.173 122.446 121.223 0.084 0.000 3.823 36 L HA -0.209 4.130 4.340 -0.002 0.000 0.525 36 L C -1.852 174.988 176.870 -0.049 0.000 1.247 36 L CA -0.407 54.449 54.840 0.027 0.000 0.776 36 L CB -1.392 40.647 42.059 -0.034 0.000 1.443 36 L HN 0.368 nan 8.230 nan 0.000 0.831 37 P HA 0.219 nan 4.420 nan 0.000 0.271 37 P C -2.287 174.793 177.300 -0.368 0.000 1.244 37 P CA -0.848 62.073 63.100 -0.298 0.000 0.793 37 P CB -0.066 31.583 31.700 -0.085 0.000 0.984 38 P HA 0.342 nan 4.420 nan 0.000 0.287 38 P C -0.720 176.097 177.300 -0.805 0.000 1.270 38 P CA 0.001 62.601 63.100 -0.833 0.000 0.844 38 P CB 1.030 31.857 31.700 -1.455 0.000 1.068 39 H N 0.780 119.698 119.070 -0.254 0.000 2.894 39 H HA 0.475 5.031 4.556 -0.001 0.000 0.368 39 H C 0.009 175.248 175.328 -0.147 0.000 1.181 39 H CA -0.390 55.551 56.048 -0.178 0.000 1.146 39 H CB 2.339 32.050 29.762 -0.087 0.000 1.839 39 H HN 0.549 nan 8.280 nan 0.000 0.557 40 N N 0.251 118.966 118.700 0.025 0.000 2.972 40 N HA 0.372 5.111 4.740 -0.002 0.000 0.262 40 N C -1.430 174.027 175.510 -0.088 0.000 1.478 40 N CA -0.723 52.307 53.050 -0.033 0.000 0.841 40 N CB 1.259 39.709 38.487 -0.061 0.000 1.512 40 N HN 0.452 nan 8.380 nan 0.000 0.548 41 I N 0.194 120.610 120.570 -0.256 0.000 2.439 41 I HA 0.397 4.566 4.170 -0.002 0.000 0.285 41 I C -0.884 174.935 176.117 -0.497 0.000 1.021 41 I CA -0.332 60.670 61.300 -0.497 0.000 1.091 41 I CB 1.556 39.016 38.000 -0.900 0.000 1.242 41 I HN 0.324 nan 8.210 nan 0.000 0.439 42 L N 6.049 126.875 121.223 -0.661 0.000 2.346 42 L HA 0.587 4.926 4.340 -0.002 0.000 0.276 42 L C -1.193 175.327 176.870 -0.583 0.000 1.006 42 L CA -0.560 53.919 54.840 -0.601 0.000 0.817 42 L CB 1.626 43.167 42.059 -0.863 0.000 1.272 42 L HN 0.371 nan 8.230 nan 0.000 0.421 43 F N 0.776 120.713 119.950 -0.022 0.000 2.375 43 F HA 0.249 4.775 4.527 -0.002 0.000 0.361 43 F C 0.406 176.297 175.800 0.151 0.000 1.117 43 F CA -0.802 57.280 58.000 0.138 0.000 1.037 43 F CB 1.309 40.416 39.000 0.179 0.000 1.192 43 F HN 0.438 nan 8.300 nan 0.000 0.452 44 D N 2.693 123.307 120.400 0.356 0.000 2.382 44 D HA -0.037 4.602 4.640 -0.002 0.000 0.240 44 D C 1.294 177.714 176.300 0.200 0.000 1.146 44 D CA 0.064 54.219 54.000 0.259 0.000 0.897 44 D CB 0.897 41.830 40.800 0.222 0.000 1.197 44 D HN 0.654 nan 8.370 nan 0.000 0.432 45 D N 2.948 123.430 120.400 0.137 0.000 2.170 45 D HA -0.291 4.348 4.640 -0.002 0.000 0.193 45 D C 0.921 177.264 176.300 0.072 0.000 1.004 45 D CA 1.336 55.391 54.000 0.091 0.000 0.860 45 D CB -0.134 40.704 40.800 0.063 0.000 0.931 45 D HN 0.467 nan 8.370 nan 0.000 0.448 46 K N -0.264 120.178 120.400 0.071 0.000 2.487 46 K HA 0.046 4.365 4.320 -0.002 0.000 0.192 46 K C 1.495 178.126 176.600 0.052 0.000 1.027 46 K CA 0.138 56.453 56.287 0.046 0.000 1.054 46 K CB 0.355 32.877 32.500 0.035 0.000 0.824 46 K HN 0.155 nan 8.250 nan 0.000 0.510 47 Q N 0.559 120.418 119.800 0.097 0.000 2.247 47 Q HA 0.063 4.402 4.340 -0.002 0.000 0.204 47 Q C 0.403 176.458 176.000 0.092 0.000 0.872 47 Q CA 0.166 56.043 55.803 0.123 0.000 0.951 47 Q CB 0.739 29.607 28.738 0.216 0.000 1.099 47 Q HN 0.151 nan 8.270 nan 0.000 0.501 48 V N -2.862 117.049 119.914 -0.006 0.000 3.001 48 V HA 0.675 4.794 4.120 -0.002 0.000 0.314 48 V C -2.848 173.092 176.094 -0.256 0.000 1.099 48 V CA -3.059 59.108 62.300 -0.221 0.000 0.989 48 V CB 1.759 33.491 31.823 -0.152 0.000 1.040 48 V HN -0.192 nan 8.190 nan 0.000 0.434 49 P HA 0.254 nan 4.420 nan 0.000 0.262 49 P C 0.975 178.203 177.300 -0.119 0.000 1.182 49 P CA 2.001 64.964 63.100 -0.228 0.000 0.761 49 P CB 0.533 32.097 31.700 -0.227 0.000 0.795 50 G N 3.561 112.319 108.800 -0.071 0.000 2.155 50 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.257 50 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.257 50 G C 0.645 175.524 174.900 -0.035 0.000 0.983 50 G CA 0.526 45.600 45.100 -0.043 0.000 0.676 50 G HN 0.964 nan 8.290 nan 0.000 0.528 51 A N -1.373 121.423 122.820 -0.039 0.000 2.596 51 A HA 0.006 4.326 4.320 -0.002 0.000 0.300 51 A C 1.146 178.725 177.584 -0.009 0.000 1.495 51 A CA 2.034 54.062 52.037 -0.016 0.000 0.769 51 A CB -1.644 17.353 19.000 -0.005 0.000 1.047 51 A HN 2.285 nan 8.150 nan 0.000 0.436 52 S N -0.598 115.090 115.700 -0.019 0.000 2.400 52 S HA 0.352 4.822 4.470 -0.002 0.000 0.295 52 S C 1.178 175.780 174.600 0.003 0.000 1.113 52 S CA 0.258 58.450 58.200 -0.014 0.000 1.064 52 S CB 0.649 63.830 63.200 -0.031 0.000 0.990 52 S HN 0.627 nan 8.310 nan 0.000 0.502 53 K N 3.724 124.132 120.400 0.012 0.000 2.097 53 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 53 K C 1.814 178.426 176.600 0.019 0.000 1.049 53 K CA 1.785 58.089 56.287 0.027 0.000 0.933 53 K CB -0.157 32.359 32.500 0.026 0.000 0.717 53 K HN 0.819 nan 8.250 nan 0.000 0.442 54 E N 0.430 120.630 120.200 0.001 0.000 2.070 54 E HA -0.242 4.107 4.350 -0.002 0.000 0.197 54 E C 1.936 178.527 176.600 -0.015 0.000 1.004 54 E CA 1.493 57.887 56.400 -0.010 0.000 0.805 54 E CB -0.129 29.557 29.700 -0.023 0.000 0.744 54 E HN 0.285 nan 8.360 nan 0.000 0.451 55 L N 0.389 121.597 121.223 -0.025 0.000 2.072 55 L HA 0.086 4.425 4.340 -0.002 0.000 0.205 55 L C 2.212 179.089 176.870 0.012 0.000 1.079 55 L CA 2.101 56.918 54.840 -0.038 0.000 0.752 55 L CB -0.906 41.121 42.059 -0.053 0.000 0.906 55 L HN 0.186 nan 8.230 nan 0.000 0.436 56 A N -0.644 122.204 122.820 0.046 0.000 1.940 56 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 56 A C 1.961 179.620 177.584 0.125 0.000 1.176 56 A CA 2.031 54.135 52.037 0.110 0.000 0.631 56 A CB -0.827 18.261 19.000 0.147 0.000 0.814 56 A HN 0.531 nan 8.150 nan 0.000 0.446 57 D N -0.494 119.952 120.400 0.077 0.000 2.103 57 D HA -0.069 4.570 4.640 -0.002 0.000 0.199 57 D C 1.931 178.264 176.300 0.055 0.000 0.978 57 D CA 1.230 55.267 54.000 0.062 0.000 0.829 57 D CB -0.292 40.528 40.800 0.034 0.000 0.981 57 D HN 0.429 nan 8.370 nan 0.000 0.464 58 K N 0.089 120.511 120.400 0.038 0.000 2.089 58 K HA -0.140 4.179 4.320 -0.002 0.000 0.210 58 K C 2.060 178.715 176.600 0.092 0.000 1.048 58 K CA 0.924 57.236 56.287 0.042 0.000 0.926 58 K CB -0.103 32.402 32.500 0.008 0.000 0.714 58 K HN 0.187 nan 8.250 nan 0.000 0.448 59 L N 0.373 121.651 121.223 0.091 0.000 2.209 59 L HA 0.004 4.343 4.340 -0.002 0.000 0.207 59 L C 0.798 177.859 176.870 0.320 0.000 1.094 59 L CA 0.048 54.962 54.840 0.124 0.000 0.790 59 L CB -0.148 41.782 42.059 -0.216 0.000 0.932 59 L HN -0.011 nan 8.230 nan 0.000 0.447 60 S N -0.180 115.698 115.700 0.296 0.000 2.563 60 S HA -0.026 4.443 4.470 -0.002 0.000 0.284 60 S C 0.187 174.764 174.600 -0.037 0.000 1.331 60 S CA 0.018 58.334 58.200 0.193 0.000 1.047 60 S CB 0.208 63.470 63.200 0.103 0.000 0.859 60 S HN 0.234 nan 8.310 nan 0.000 0.514 61 H N 1.936 120.805 119.070 -0.335 0.000 2.541 61 H HA 0.275 4.830 4.556 -0.001 0.000 0.246 61 H C 0.742 175.870 175.328 -0.334 0.000 1.341 61 H CA -0.374 55.365 56.048 -0.515 0.000 1.469 61 H CB 0.122 29.234 29.762 -1.082 0.000 1.472 61 H HN 0.647 nan 8.280 nan 0.000 0.503 62 S N 2.255 117.794 115.700 -0.267 0.000 2.428 62 S HA -0.038 4.431 4.470 -0.002 0.000 0.230 62 S C 0.721 175.228 174.600 -0.156 0.000 1.014 62 S CA 0.019 58.115 58.200 -0.174 0.000 0.957 62 S CB 0.017 63.136 63.200 -0.135 0.000 0.784 62 S HN 0.614 nan 8.310 nan 0.000 0.499 63 Q N 1.480 121.113 119.800 -0.278 0.000 2.315 63 Q HA 0.223 4.562 4.340 -0.002 0.000 0.289 63 Q C -0.407 175.603 176.000 0.015 0.000 1.044 63 Q CA 0.116 55.818 55.803 -0.169 0.000 0.920 63 Q CB 0.372 28.946 28.738 -0.274 0.000 1.214 63 Q HN 0.457 nan 8.270 nan 0.000 0.392 64 L N 3.075 124.321 121.223 0.039 0.000 2.455 64 L HA 0.122 4.461 4.340 -0.002 0.000 0.272 64 L C 0.215 177.137 176.870 0.087 0.000 1.174 64 L CA 0.339 55.179 54.840 -0.001 0.000 0.869 64 L CB 0.102 42.118 42.059 -0.071 0.000 1.130 64 L HN 0.522 nan 8.230 nan 0.000 0.474 65 M N 3.219 122.814 119.600 -0.008 0.000 2.088 65 M HA 0.224 4.703 4.480 -0.002 0.000 0.346 65 M C -0.061 176.208 176.300 -0.051 0.000 1.111 65 M CA 0.023 55.356 55.300 0.055 0.000 1.017 65 M CB 1.306 33.934 32.600 0.048 0.000 1.568 65 M HN 0.456 nan 8.290 nan 0.000 0.445 66 F N -0.193 119.781 119.950 0.040 0.000 2.419 66 F HA 0.116 4.642 4.527 -0.001 0.000 0.283 66 F C 1.571 177.392 175.800 0.034 0.000 1.044 66 F CA 0.042 58.055 58.000 0.021 0.000 1.376 66 F CB 0.483 39.489 39.000 0.011 0.000 1.131 66 F HN 0.522 nan 8.300 nan 0.000 0.585 67 S N 1.170 117.017 115.700 0.246 0.000 2.616 67 S HA 0.453 4.922 4.470 -0.002 0.000 0.277 67 S C -2.800 171.874 174.600 0.122 0.000 1.234 67 S CA -1.680 56.616 58.200 0.161 0.000 1.028 67 S CB 1.099 64.374 63.200 0.124 0.000 0.988 67 S HN -0.200 nan 8.310 nan 0.000 0.522 68 P HA 0.347 nan 4.420 nan 0.000 0.271 68 P C 1.017 178.365 177.300 0.079 0.000 1.226 68 P CA 0.764 63.916 63.100 0.087 0.000 0.765 68 P CB 0.431 32.173 31.700 0.070 0.000 0.835 69 G N 1.814 110.662 108.800 0.081 0.000 2.232 69 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.226 69 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.226 69 G C 0.194 175.143 174.900 0.082 0.000 0.996 69 G CA -0.413 44.730 45.100 0.073 0.000 0.626 69 G HN 0.543 nan 8.290 nan 0.000 0.509 70 E N 1.333 121.589 120.200 0.094 0.000 2.442 70 E HA 0.447 4.796 4.350 -0.002 0.000 0.262 70 E C 0.560 177.224 176.600 0.107 0.000 1.004 70 E CA 0.887 57.346 56.400 0.099 0.000 0.928 70 E CB 0.511 30.276 29.700 0.107 0.000 0.937 70 E HN 0.662 nan 8.360 nan 0.000 0.446 71 S N 2.468 118.234 115.700 0.111 0.000 2.588 71 S HA 0.519 4.988 4.470 -0.002 0.000 0.275 71 S C -1.549 173.163 174.600 0.185 0.000 1.130 71 S CA -0.936 57.350 58.200 0.143 0.000 0.855 71 S CB 1.396 64.665 63.200 0.114 0.000 1.116 71 S HN 0.511 nan 8.310 nan 0.000 0.472 72 Y N 0.505 120.849 120.300 0.074 0.000 2.433 72 Y HA 0.590 5.139 4.550 -0.001 0.000 0.337 72 Y C -1.302 174.732 175.900 0.223 0.000 1.026 72 Y CA -0.707 57.433 58.100 0.065 0.000 1.037 72 Y CB 1.673 40.041 38.460 -0.153 0.000 1.245 72 Y HN 0.899 nan 8.280 nan 0.000 0.443 73 E N 6.435 126.405 120.200 -0.384 0.000 2.195 73 E HA 0.562 4.911 4.350 -0.002 0.000 0.271 73 E C -1.178 175.039 176.600 -0.638 0.000 0.923 73 E CA -0.872 55.301 56.400 -0.379 0.000 0.790 73 E CB 2.653 32.233 29.700 -0.201 0.000 1.155 73 E HN 0.588 nan 8.360 nan 0.000 0.402 74 I N 1.702 122.001 120.570 -0.452 0.000 2.433 74 I HA 0.216 4.385 4.170 -0.002 0.000 0.292 74 I C -0.073 175.715 176.117 -0.548 0.000 1.001 74 I CA -0.555 60.435 61.300 -0.517 0.000 1.119 74 I CB 2.083 39.759 38.000 -0.540 0.000 1.289 74 I HN 0.406 nan 8.210 nan 0.000 0.438 75 T N 5.234 119.445 114.554 -0.572 0.000 2.786 75 T HA 0.473 4.822 4.350 -0.002 0.000 0.283 75 T C -0.666 173.568 174.700 -0.776 0.000 0.992 75 T CA -0.391 61.430 62.100 -0.466 0.000 0.954 75 T CB 0.259 68.994 68.868 -0.221 0.000 0.934 75 T HN 0.231 nan 8.240 nan 0.000 0.440 76 F N 4.715 124.281 119.950 -0.640 0.000 2.567 76 F HA 0.304 4.830 4.527 -0.001 0.000 0.352 76 F C 1.628 177.144 175.800 -0.473 0.000 1.229 76 F CA -0.615 56.799 58.000 -0.978 0.000 1.228 76 F CB -0.091 38.481 39.000 -0.714 0.000 1.568 76 F HN 0.721 nan 8.300 nan 0.000 0.634 77 S N -0.090 115.492 115.700 -0.197 0.000 2.626 77 S HA 0.062 4.531 4.470 -0.002 0.000 0.257 77 S C 1.497 176.235 174.600 0.230 0.000 1.288 77 S CA -0.179 58.073 58.200 0.086 0.000 0.980 77 S CB 0.919 64.194 63.200 0.126 0.000 0.975 77 S HN 0.542 nan 8.310 nan 0.000 0.577 78 S N -0.384 115.418 115.700 0.170 0.000 2.547 78 S HA -0.092 4.377 4.470 -0.002 0.000 0.235 78 S C 0.757 175.466 174.600 0.182 0.000 0.980 78 S CA 0.771 59.067 58.200 0.160 0.000 0.941 78 S CB -0.713 62.547 63.200 0.100 0.000 0.763 78 S HN 0.690 nan 8.310 nan 0.000 0.532 79 D N 0.935 121.467 120.400 0.220 0.000 2.219 79 D HA 0.066 4.705 4.640 -0.002 0.000 0.205 79 D C -0.114 176.255 176.300 0.116 0.000 0.970 79 D CA 0.515 54.591 54.000 0.125 0.000 0.851 79 D CB -0.341 40.484 40.800 0.042 0.000 0.943 79 D HN 0.426 nan 8.370 nan 0.000 0.488 80 F N 2.394 122.402 119.950 0.096 0.000 2.456 80 F HA 0.207 4.733 4.527 -0.002 0.000 0.358 80 F C -1.433 174.481 175.800 0.190 0.000 1.095 80 F CA -2.333 55.770 58.000 0.171 0.000 1.216 80 F CB 0.152 39.287 39.000 0.224 0.000 1.125 80 F HN -0.192 nan 8.300 nan 0.000 0.549 81 P HA 0.194 nan 4.420 nan 0.000 0.271 81 P C -0.775 176.695 177.300 0.283 0.000 1.218 81 P CA -0.405 62.825 63.100 0.218 0.000 0.780 81 P CB 0.734 32.503 31.700 0.116 0.000 0.901 82 A N 1.901 124.826 122.820 0.176 0.000 2.483 82 A HA 0.549 4.868 4.320 -0.002 0.000 0.238 82 A C 0.893 178.550 177.584 0.121 0.000 1.070 82 A CA 0.994 53.119 52.037 0.147 0.000 0.770 82 A CB -0.880 18.173 19.000 0.087 0.000 1.008 82 A HN 0.943 nan 8.150 nan 0.000 0.497 83 G N -0.399 108.473 108.800 0.119 0.000 2.293 83 G HA2 0.460 4.419 3.960 -0.002 0.000 0.282 83 G HA3 0.460 4.419 3.960 -0.002 0.000 0.282 83 G C -0.182 174.770 174.900 0.086 0.000 1.299 83 G CA 0.158 45.288 45.100 0.050 0.000 1.018 83 G HN 2.068 nan 8.290 nan 0.000 0.478 84 T N -1.976 112.576 114.554 -0.004 0.000 2.867 84 T HA 0.693 5.042 4.350 -0.002 0.000 0.282 84 T C -1.094 173.609 174.700 0.005 0.000 1.000 84 T CA -0.447 61.699 62.100 0.077 0.000 1.042 84 T CB 1.657 70.556 68.868 0.053 0.000 0.973 84 T HN 0.827 nan 8.240 nan 0.000 0.465 85 Y N 1.137 121.534 120.300 0.163 0.000 2.447 85 Y HA 0.426 4.975 4.550 -0.002 0.000 0.325 85 Y C 0.564 176.768 175.900 0.505 0.000 0.976 85 Y CA -0.875 57.421 58.100 0.326 0.000 1.280 85 Y CB 1.442 40.082 38.460 0.300 0.000 1.104 85 Y HN 0.721 nan 8.280 nan 0.000 0.486 86 T N 4.524 119.387 114.554 0.516 0.000 2.799 86 T HA 0.495 4.845 4.350 -0.002 0.000 0.286 86 T C -0.790 174.118 174.700 0.347 0.000 0.973 86 T CA -0.440 61.861 62.100 0.335 0.000 1.035 86 T CB 0.360 69.325 68.868 0.161 0.000 0.932 86 T HN 0.525 nan 8.240 nan 0.000 0.469 87 Y N 1.047 121.331 120.300 -0.026 0.000 2.705 87 Y HA 0.834 5.383 4.550 -0.002 0.000 0.332 87 Y C -1.148 174.700 175.900 -0.088 0.000 1.157 87 Y CA -1.930 55.947 58.100 -0.372 0.000 1.091 87 Y CB 1.204 38.940 38.460 -1.206 0.000 1.301 87 Y HN 0.740 nan 8.280 nan 0.000 0.488 88 Y N -1.564 118.690 120.300 -0.077 0.000 2.677 88 Y HA 0.569 5.118 4.550 -0.002 0.000 0.334 88 Y C -1.671 174.347 175.900 0.197 0.000 1.196 88 Y CA -2.316 55.828 58.100 0.073 0.000 1.059 88 Y CB 0.747 39.225 38.460 0.029 0.000 1.315 88 Y HN 1.064 nan 8.280 nan 0.000 0.455 89 C N 2.824 122.364 119.300 0.399 0.000 2.273 89 C HA 0.807 5.266 4.460 -0.002 0.000 0.328 89 C C 1.516 176.623 174.990 0.195 0.000 1.275 89 C CA 0.315 59.469 59.018 0.227 0.000 1.704 89 C CB -0.375 27.521 27.740 0.261 0.000 2.326 89 C HN 1.129 nan 8.230 nan 0.000 0.517 90 A N 7.106 129.948 122.820 0.037 0.000 1.845 90 A HA 0.054 4.373 4.320 -0.002 0.000 0.215 90 A C -0.222 177.370 177.584 0.014 0.000 1.195 90 A CA 1.672 53.777 52.037 0.114 0.000 0.616 90 A CB -1.800 17.218 19.000 0.030 0.000 0.832 90 A HN 0.742 nan 8.150 nan 0.000 0.443 91 P HA -0.156 nan 4.420 nan 0.000 0.217 91 P C 0.222 177.360 177.300 -0.271 0.000 1.148 91 P CA 1.571 64.470 63.100 -0.336 0.000 0.828 91 P CB -0.224 31.041 31.700 -0.724 0.000 0.783 92 H N -2.800 116.296 119.070 0.044 0.000 2.512 92 H HA 0.274 4.830 4.556 -0.001 0.000 0.276 92 H C 1.847 177.218 175.328 0.071 0.000 1.126 92 H CA -0.536 55.536 56.048 0.041 0.000 1.060 92 H CB 0.217 29.997 29.762 0.030 0.000 1.646 92 H HN -0.097 nan 8.280 nan 0.000 0.571 93 R N 1.077 121.682 120.500 0.174 0.000 2.112 93 R HA -0.161 4.178 4.340 -0.002 0.000 0.242 93 R C 2.231 178.573 176.300 0.070 0.000 1.137 93 R CA 1.760 57.937 56.100 0.128 0.000 0.944 93 R CB -0.637 29.708 30.300 0.074 0.000 0.857 93 R HN 0.534 nan 8.270 nan 0.000 0.435 94 G N -0.180 108.660 108.800 0.065 0.000 2.469 94 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.220 94 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.220 94 G C 1.310 176.234 174.900 0.039 0.000 1.136 94 G CA 0.955 46.080 45.100 0.042 0.000 0.759 94 G HN 0.514 nan 8.290 nan 0.000 0.562 95 A N -0.201 122.655 122.820 0.061 0.000 2.238 95 A HA 0.465 4.784 4.320 -0.002 0.000 0.208 95 A C 2.003 179.607 177.584 0.033 0.000 1.177 95 A CA 1.220 53.278 52.037 0.034 0.000 0.804 95 A CB -0.575 18.432 19.000 0.012 0.000 0.823 95 A HN 1.654 nan 8.150 nan 0.000 0.482 96 G N -0.910 107.918 108.800 0.047 0.000 2.198 96 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 96 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 96 G C 0.267 175.213 174.900 0.076 0.000 1.025 96 G CA 0.415 45.543 45.100 0.045 0.000 0.769 96 G HN 0.652 nan 8.290 nan 0.000 0.507 97 M N 1.077 120.743 119.600 0.110 0.000 2.922 97 M HA 0.438 4.917 4.480 -0.002 0.000 0.294 97 M C -0.235 176.259 176.300 0.322 0.000 1.556 97 M CA 0.324 55.701 55.300 0.128 0.000 1.568 97 M CB -0.065 32.573 32.600 0.064 0.000 1.462 97 M HN 0.009 nan 8.290 nan 0.000 0.489 98 V N 3.008 123.094 119.914 0.287 0.000 3.102 98 V HA 0.966 5.085 4.120 -0.002 0.000 0.312 98 V C 0.234 176.283 176.094 -0.075 0.000 1.135 98 V CA -0.704 61.672 62.300 0.126 0.000 1.022 98 V CB 2.364 34.207 31.823 0.034 0.000 1.056 98 V HN 0.815 nan 8.190 nan 0.000 0.436 99 G N 1.339 109.692 108.800 -0.745 0.000 2.684 99 G HA2 0.686 4.645 3.960 -0.002 0.000 0.290 99 G HA3 0.686 4.645 3.960 -0.002 0.000 0.290 99 G C -1.828 172.617 174.900 -0.759 0.000 1.425 99 G CA -0.557 43.981 45.100 -0.937 0.000 0.822 99 G HN 0.576 nan 8.290 nan 0.000 0.482 100 K N 0.971 121.250 120.400 -0.201 0.000 2.615 100 K HA 0.448 4.767 4.320 -0.002 0.000 0.249 100 K C -1.349 175.350 176.600 0.164 0.000 0.977 100 K CA -0.632 55.694 56.287 0.067 0.000 0.833 100 K CB 1.734 34.248 32.500 0.023 0.000 1.208 100 K HN 0.410 nan 8.250 nan 0.000 0.443 101 I N 2.875 123.624 120.570 0.299 0.000 2.353 101 I HA 0.190 4.359 4.170 -0.002 0.000 0.293 101 I C -0.116 176.015 176.117 0.023 0.000 0.992 101 I CA -0.312 61.032 61.300 0.073 0.000 1.268 101 I CB 1.958 39.964 38.000 0.009 0.000 1.387 101 I HN 0.456 nan 8.210 nan 0.000 0.478 102 T N 5.831 120.308 114.554 -0.130 0.000 2.788 102 T HA 0.342 4.691 4.350 -0.002 0.000 0.296 102 T C -0.170 174.402 174.700 -0.213 0.000 1.009 102 T CA -0.471 61.573 62.100 -0.093 0.000 0.949 102 T CB 1.056 69.876 68.868 -0.080 0.000 0.946 102 T HN 0.139 nan 8.240 nan 0.000 0.453 103 V N 4.164 123.996 119.914 -0.136 0.000 2.432 103 V HA 0.317 4.436 4.120 -0.002 0.000 0.271 103 V C 0.450 176.518 176.094 -0.044 0.000 1.046 103 V CA -0.502 61.696 62.300 -0.171 0.000 0.945 103 V CB 0.792 32.537 31.823 -0.130 0.000 0.992 103 V HN 0.866 nan 8.190 nan 0.000 0.471 104 E N 4.751 124.916 120.200 -0.057 0.000 2.171 104 E HA 0.619 4.968 4.350 -0.002 0.000 0.271 104 E C 0.315 176.952 176.600 0.061 0.000 0.916 104 E CA 0.227 56.631 56.400 0.005 0.000 0.774 104 E CB 1.665 31.364 29.700 -0.002 0.000 1.128 104 E HN 1.027 nan 8.360 nan 0.000 0.403 105 G N 0.000 108.833 108.800 0.055 0.000 5.446 105 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 105 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 105 G CA 0.000 45.133 45.100 0.055 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925