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 1gt4_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEEAEQNLSE LSGPWRTVYI GSTNPEKIQE NGPFRTYFRE LVFDDEKGTV DATA SEQUENCE DFYFSVKRDG KWKNVHVKAT KQDDGTYVAD YEGQNVFKIV SLSRTHLVAH DATA SEQUENCE NINVDKHGQT TELTELFVKL NVEDEDLEKF WKLTEDKGID KKNVVNFLEN DATA SEQUENCE ENHPHP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.606 176.600 0.010 0.000 1.382 3 E CA 0.000 56.405 56.400 0.009 0.000 0.976 3 E CB 0.000 29.706 29.700 0.010 0.000 0.812 4 E N 1.357 121.563 120.200 0.011 0.000 2.304 4 E HA 0.310 4.654 4.350 -0.010 0.000 0.277 4 E C -1.940 174.667 176.600 0.012 0.000 0.898 4 E CA -0.376 56.031 56.400 0.012 0.000 0.764 4 E CB 1.693 31.402 29.700 0.014 0.000 1.216 4 E HN 0.131 nan 8.360 nan 0.000 0.419 5 E N 2.579 122.786 120.200 0.011 0.000 2.292 5 E HA 0.681 5.025 4.350 -0.010 0.000 0.272 5 E C -1.070 175.537 176.600 0.011 0.000 0.881 5 E CA -0.918 55.488 56.400 0.010 0.000 0.754 5 E CB 1.573 31.279 29.700 0.008 0.000 1.201 5 E HN 0.491 nan 8.360 nan 0.000 0.425 6 A N 2.255 125.082 122.820 0.012 0.000 2.492 6 A HA 0.140 4.454 4.320 -0.010 0.000 0.236 6 A C 0.320 177.911 177.584 0.012 0.000 1.078 6 A CA -0.066 51.980 52.037 0.013 0.000 0.773 6 A CB 0.080 19.089 19.000 0.015 0.000 1.023 6 A HN 0.817 nan 8.150 nan 0.000 0.504 7 E N 0.221 120.429 120.200 0.013 0.000 2.398 7 E HA 0.069 4.413 4.350 -0.010 0.000 0.263 7 E C -0.321 176.285 176.600 0.010 0.000 1.046 7 E CA -0.023 56.384 56.400 0.012 0.000 0.908 7 E CB 0.322 30.029 29.700 0.013 0.000 0.963 7 E HN 0.612 nan 8.360 nan 0.000 0.431 8 Q N 2.979 122.784 119.800 0.008 0.000 2.314 8 Q HA 0.239 4.573 4.340 -0.010 0.000 0.257 8 Q C -0.832 175.170 176.000 0.003 0.000 0.975 8 Q CA -0.148 55.658 55.803 0.004 0.000 0.933 8 Q CB 0.831 29.571 28.738 0.004 0.000 1.195 8 Q HN 0.388 nan 8.270 nan 0.000 0.426 9 N N 2.197 120.896 118.700 -0.002 0.000 2.396 9 N HA 0.144 4.878 4.740 -0.010 0.000 0.275 9 N C 0.088 175.582 175.510 -0.026 0.000 1.218 9 N CA -0.521 52.529 53.050 -0.001 0.000 0.812 9 N CB 1.490 39.986 38.487 0.016 0.000 1.592 9 N HN 0.363 nan 8.380 nan 0.000 0.480 10 L N 1.502 122.707 121.223 -0.030 0.000 2.027 10 L HA -0.041 4.293 4.340 -0.010 0.000 0.206 10 L C 1.832 178.664 176.870 -0.064 0.000 1.074 10 L CA 1.939 56.719 54.840 -0.099 0.000 0.745 10 L CB -0.371 41.670 42.059 -0.029 0.000 0.898 10 L HN 0.570 nan 8.230 nan 0.000 0.433 11 S N -0.757 114.976 115.700 0.056 0.000 2.419 11 S HA -0.199 4.265 4.470 -0.010 0.000 0.233 11 S C 1.774 176.442 174.600 0.113 0.000 1.016 11 S CA 1.212 59.489 58.200 0.129 0.000 0.974 11 S CB -0.336 62.925 63.200 0.101 0.000 0.786 11 S HN 0.465 nan 8.310 nan 0.000 0.492 12 E N 0.558 120.791 120.200 0.056 0.000 2.478 12 E HA 0.030 4.374 4.350 -0.010 0.000 0.198 12 E C 1.102 177.744 176.600 0.069 0.000 1.046 12 E CA 0.324 56.757 56.400 0.054 0.000 0.870 12 E CB -0.090 29.626 29.700 0.027 0.000 0.818 12 E HN 0.234 nan 8.360 nan 0.000 0.527 13 L N 0.002 121.260 121.223 0.058 0.000 2.567 13 L HA 0.186 4.520 4.340 -0.010 0.000 0.225 13 L C 0.385 177.535 176.870 0.466 0.000 1.119 13 L CA 0.411 55.328 54.840 0.130 0.000 0.871 13 L CB -0.040 41.924 42.059 -0.159 0.000 1.036 13 L HN -0.139 nan 8.230 nan 0.000 0.459 14 S N -0.307 115.652 115.700 0.431 0.000 2.572 14 S HA 0.570 5.034 4.470 -0.010 0.000 0.279 14 S C 0.644 175.454 174.600 0.350 0.000 1.341 14 S CA 0.367 58.851 58.200 0.473 0.000 1.043 14 S CB 0.782 64.155 63.200 0.288 0.000 0.887 14 S HN 0.527 nan 8.310 nan 0.000 0.516 15 G N 2.583 111.595 108.800 0.353 0.000 2.320 15 G HA2 0.135 4.089 3.960 -0.010 0.000 0.274 15 G HA3 0.135 4.089 3.960 -0.010 0.000 0.274 15 G C -3.519 171.551 174.900 0.282 0.000 1.324 15 G CA -1.016 44.219 45.100 0.224 0.000 0.957 15 G HN 0.479 nan 8.290 nan 0.000 0.481 16 P HA 0.416 nan 4.420 nan 0.000 0.276 16 P C -1.333 176.041 177.300 0.124 0.000 1.235 16 P CA 0.315 63.495 63.100 0.133 0.000 0.772 16 P CB 0.577 32.301 31.700 0.039 0.000 0.871 17 W N 3.146 124.526 121.300 0.134 0.000 2.950 17 W HA 0.470 5.124 4.660 -0.009 0.000 0.340 17 W C 0.139 176.823 176.519 0.275 0.000 1.139 17 W CA -0.398 57.077 57.345 0.216 0.000 1.188 17 W CB 1.860 31.489 29.460 0.282 0.000 1.426 17 W HN 0.117 nan 8.180 nan 0.000 0.531 18 R N 0.845 121.643 120.500 0.497 0.000 2.744 18 R HA 0.549 4.883 4.340 -0.010 0.000 0.279 18 R C -0.782 175.730 176.300 0.353 0.000 0.977 18 R CA -0.974 55.354 56.100 0.380 0.000 0.906 18 R CB 1.642 32.065 30.300 0.205 0.000 1.197 18 R HN 0.351 nan 8.270 nan 0.000 0.463 19 T N 1.025 115.718 114.554 0.232 0.000 2.869 19 T HA 0.206 4.550 4.350 -0.010 0.000 0.295 19 T C 1.344 175.945 174.700 -0.166 0.000 0.987 19 T CA -0.337 61.739 62.100 -0.041 0.000 1.109 19 T CB 1.296 70.071 68.868 -0.155 0.000 0.932 19 T HN 0.228 nan 8.240 nan 0.000 0.518 20 V N 1.603 121.322 119.914 -0.325 0.000 2.721 20 V HA 0.266 4.380 4.120 -0.010 0.000 0.236 20 V C -0.572 175.238 176.094 -0.474 0.000 1.116 20 V CA 0.608 62.674 62.300 -0.390 0.000 1.148 20 V CB -0.081 31.508 31.823 -0.390 0.000 0.886 20 V HN 0.741 nan 8.190 nan 0.000 0.490 21 Y N -1.076 119.042 120.300 -0.303 0.000 2.553 21 Y HA 0.755 5.300 4.550 -0.008 0.000 0.347 21 Y C -0.545 175.153 175.900 -0.337 0.000 1.019 21 Y CA -1.432 56.517 58.100 -0.252 0.000 1.032 21 Y CB 1.924 40.277 38.460 -0.179 0.000 1.284 21 Y HN -0.038 nan 8.280 nan 0.000 0.466 22 I N 1.668 122.218 120.570 -0.034 0.000 2.586 22 I HA 0.561 4.725 4.170 -0.010 0.000 0.288 22 I C -0.211 175.889 176.117 -0.030 0.000 1.147 22 I CA -0.640 60.615 61.300 -0.074 0.000 1.047 22 I CB 2.232 40.203 38.000 -0.049 0.000 1.244 22 I HN 0.772 nan 8.210 nan 0.000 0.429 23 G N 2.904 111.680 108.800 -0.041 0.000 2.432 23 G HA2 0.685 4.639 3.960 -0.010 0.000 0.331 23 G HA3 0.685 4.639 3.960 -0.010 0.000 0.331 23 G C -1.206 173.676 174.900 -0.030 0.000 1.170 23 G CA -0.406 44.666 45.100 -0.046 0.000 0.943 23 G HN 0.488 nan 8.290 nan 0.000 0.483 24 S N -1.174 114.507 115.700 -0.033 0.000 2.588 24 S HA 0.582 5.046 4.470 -0.010 0.000 0.275 24 S C 1.154 175.730 174.600 -0.040 0.000 1.130 24 S CA 0.265 58.439 58.200 -0.043 0.000 0.855 24 S CB 1.559 64.733 63.200 -0.043 0.000 1.116 24 S HN 1.014 nan 8.310 nan 0.000 0.472 25 T N 0.064 114.591 114.554 -0.045 0.000 3.067 25 T HA 0.206 4.550 4.350 -0.010 0.000 0.257 25 T C 0.484 175.165 174.700 -0.033 0.000 1.105 25 T CA 0.281 62.359 62.100 -0.036 0.000 1.104 25 T CB -0.372 68.478 68.868 -0.031 0.000 0.925 25 T HN 0.440 nan 8.240 nan 0.000 0.498 26 N N 2.353 121.030 118.700 -0.039 0.000 2.564 26 N HA 0.295 5.029 4.740 -0.010 0.000 0.248 26 N C -2.064 173.438 175.510 -0.013 0.000 0.986 26 N CA -2.510 50.524 53.050 -0.026 0.000 0.921 26 N CB 2.220 40.689 38.487 -0.030 0.000 1.136 26 N HN -0.030 nan 8.380 nan 0.000 0.509 27 P HA -0.174 nan 4.420 nan 0.000 0.221 27 P C 0.807 178.119 177.300 0.020 0.000 1.145 27 P CA 1.091 64.194 63.100 0.005 0.000 0.795 27 P CB 0.357 32.058 31.700 0.001 0.000 0.775 28 E N 0.529 120.740 120.200 0.018 0.000 2.268 28 E HA -0.163 4.181 4.350 -0.010 0.000 0.195 28 E C 1.539 178.173 176.600 0.057 0.000 0.995 28 E CA 0.770 57.187 56.400 0.028 0.000 0.836 28 E CB -0.344 29.364 29.700 0.014 0.000 0.763 28 E HN 0.077 nan 8.360 nan 0.000 0.491 29 K N 1.111 121.551 120.400 0.068 0.000 2.155 29 K HA -0.033 4.281 4.320 -0.010 0.000 0.203 29 K C 2.172 178.888 176.600 0.194 0.000 1.052 29 K CA 1.219 57.593 56.287 0.145 0.000 0.948 29 K CB -0.088 32.464 32.500 0.087 0.000 0.728 29 K HN 0.539 nan 8.250 nan 0.000 0.448 30 I N -0.889 119.756 120.570 0.125 0.000 4.025 30 I HA 0.107 4.271 4.170 -0.010 0.000 0.336 30 I C 0.548 176.721 176.117 0.093 0.000 1.390 30 I CA -0.617 60.759 61.300 0.127 0.000 1.099 30 I CB 0.010 38.070 38.000 0.099 0.000 1.049 30 I HN -0.090 nan 8.210 nan 0.000 0.394 31 Q N 1.671 121.516 119.800 0.075 0.000 2.308 31 Q HA 0.273 4.607 4.340 -0.010 0.000 0.207 31 Q C -0.080 175.956 176.000 0.060 0.000 1.035 31 Q CA -0.600 55.238 55.803 0.059 0.000 1.008 31 Q CB 0.701 29.463 28.738 0.040 0.000 1.168 31 Q HN 0.361 nan 8.270 nan 0.000 0.565 32 E N 0.305 120.533 120.200 0.046 0.000 2.502 32 E HA -0.216 4.128 4.350 -0.010 0.000 0.261 32 E C -0.239 176.364 176.600 0.004 0.000 0.974 32 E CA 0.583 56.998 56.400 0.025 0.000 0.936 32 E CB 0.082 29.790 29.700 0.013 0.000 0.926 32 E HN 0.768 nan 8.360 nan 0.000 0.459 33 N N 1.417 120.100 118.700 -0.028 0.000 2.936 33 N HA -0.145 4.589 4.740 -0.010 0.000 0.236 33 N C -0.126 175.392 175.510 0.013 0.000 0.930 33 N CA 0.883 53.913 53.050 -0.034 0.000 0.966 33 N CB -1.086 37.379 38.487 -0.036 0.000 1.090 33 N HN 0.601 nan 8.380 nan 0.000 0.592 34 G N 1.096 109.927 108.800 0.052 0.000 2.442 34 G HA2 0.319 4.272 3.960 -0.010 0.000 0.249 34 G HA3 0.319 4.272 3.960 -0.010 0.000 0.249 34 G C -0.774 174.197 174.900 0.118 0.000 1.263 34 G CA -0.565 44.593 45.100 0.097 0.000 0.846 34 G HN 0.009 nan 8.290 nan 0.000 0.555 35 P HA -0.020 nan 4.420 nan 0.000 0.230 35 P C 0.503 177.778 177.300 -0.043 0.000 1.158 35 P CA 0.778 63.894 63.100 0.027 0.000 0.769 35 P CB 0.181 31.803 31.700 -0.129 0.000 0.807 36 F N -0.286 119.766 119.950 0.171 0.000 2.647 36 F HA 0.283 4.804 4.527 -0.010 0.000 0.300 36 F C 1.594 177.452 175.800 0.097 0.000 1.106 36 F CA -0.437 57.651 58.000 0.146 0.000 1.313 36 F CB 0.055 39.120 39.000 0.110 0.000 1.007 36 F HN -0.264 nan 8.300 nan 0.000 0.536 37 R N 1.835 122.464 120.500 0.215 0.000 4.071 37 R HA 0.128 4.462 4.340 -0.010 0.000 0.220 37 R C -0.242 176.186 176.300 0.213 0.000 1.614 37 R CA -0.049 56.154 56.100 0.172 0.000 1.505 37 R CB -0.468 29.939 30.300 0.179 0.000 1.384 37 R HN 0.146 nan 8.270 nan 0.000 0.758 38 T N -0.510 114.129 114.554 0.141 0.000 2.743 38 T HA 0.189 4.533 4.350 -0.010 0.000 0.293 38 T C -0.387 174.472 174.700 0.265 0.000 0.945 38 T CA -0.446 61.776 62.100 0.203 0.000 1.030 38 T CB 0.542 69.290 68.868 -0.200 0.000 0.912 38 T HN 0.226 nan 8.240 nan 0.000 0.483 39 Y N 3.204 123.772 120.300 0.446 0.000 2.477 39 Y HA 0.354 4.898 4.550 -0.009 0.000 0.349 39 Y C 0.471 176.697 175.900 0.542 0.000 0.977 39 Y CA -1.279 57.052 58.100 0.386 0.000 1.214 39 Y CB 0.193 38.782 38.460 0.214 0.000 1.124 39 Y HN 0.652 nan 8.280 nan 0.000 0.521 40 F N 3.795 123.960 119.950 0.358 0.000 2.529 40 F HA 0.095 4.615 4.527 -0.011 0.000 0.365 40 F C 1.209 177.180 175.800 0.285 0.000 1.102 40 F CA 0.024 58.225 58.000 0.336 0.000 1.271 40 F CB 0.933 40.119 39.000 0.309 0.000 1.120 40 F HN 0.555 nan 8.300 nan 0.000 0.579 41 R N 1.166 121.870 120.500 0.341 0.000 2.144 41 R HA 0.208 4.542 4.340 -0.010 0.000 0.195 41 R C -0.544 175.851 176.300 0.158 0.000 1.077 41 R CA 0.250 56.459 56.100 0.182 0.000 1.120 41 R CB 0.465 30.798 30.300 0.056 0.000 1.060 41 R HN 0.605 nan 8.270 nan 0.000 0.520 42 E N 0.135 120.417 120.200 0.136 0.000 2.430 42 E HA 0.442 4.786 4.350 -0.010 0.000 0.279 42 E C -1.462 175.153 176.600 0.025 0.000 1.003 42 E CA -0.629 55.852 56.400 0.134 0.000 0.801 42 E CB 2.603 32.295 29.700 -0.012 0.000 1.313 42 E HN -0.097 nan 8.360 nan 0.000 0.459 43 L N 0.962 122.166 121.223 -0.032 0.000 2.422 43 L HA 0.605 4.939 4.340 -0.010 0.000 0.264 43 L C -1.167 175.528 176.870 -0.292 0.000 0.984 43 L CA -1.124 53.431 54.840 -0.475 0.000 0.819 43 L CB 2.331 43.758 42.059 -1.054 0.000 1.330 43 L HN 0.263 nan 8.230 nan 0.000 0.410 44 V N 2.771 122.437 119.914 -0.415 0.000 2.380 44 V HA 0.403 4.517 4.120 -0.010 0.000 0.286 44 V C -0.677 175.231 176.094 -0.310 0.000 1.015 44 V CA -0.407 61.790 62.300 -0.171 0.000 0.834 44 V CB 1.324 33.142 31.823 -0.009 0.000 1.009 44 V HN 0.362 nan 8.190 nan 0.000 0.428 45 F N 2.749 122.653 119.950 -0.077 0.000 2.394 45 F HA 0.503 5.023 4.527 -0.011 0.000 0.340 45 F C 0.551 176.352 175.800 0.001 0.000 1.105 45 F CA -0.627 57.337 58.000 -0.061 0.000 1.124 45 F CB 0.922 39.897 39.000 -0.042 0.000 1.145 45 F HN 0.375 nan 8.300 nan 0.000 0.505 46 D N 2.579 123.079 120.400 0.167 0.000 2.462 46 D HA 0.177 4.811 4.640 -0.010 0.000 0.245 46 D C 0.048 176.427 176.300 0.133 0.000 1.122 46 D CA -0.252 53.824 54.000 0.125 0.000 0.864 46 D CB 1.103 41.951 40.800 0.081 0.000 1.098 46 D HN 0.570 nan 8.370 nan 0.000 0.541 47 D N 2.117 122.589 120.400 0.120 0.000 2.117 47 D HA -0.142 4.492 4.640 -0.010 0.000 0.197 47 D C 1.516 177.862 176.300 0.077 0.000 0.987 47 D CA 1.262 55.322 54.000 0.100 0.000 0.829 47 D CB 0.521 41.368 40.800 0.078 0.000 0.961 47 D HN 0.545 nan 8.370 nan 0.000 0.460 48 E N 0.311 120.549 120.200 0.065 0.000 2.028 48 E HA -0.107 4.237 4.350 -0.010 0.000 0.191 48 E C 1.659 178.290 176.600 0.051 0.000 0.988 48 E CA 0.766 57.196 56.400 0.050 0.000 0.799 48 E CB 0.125 29.850 29.700 0.042 0.000 0.755 48 E HN 0.155 nan 8.360 nan 0.000 0.447 49 K N -0.279 120.156 120.400 0.058 0.000 2.459 49 K HA 0.034 4.348 4.320 -0.010 0.000 0.193 49 K C 0.833 177.474 176.600 0.069 0.000 1.030 49 K CA 0.695 57.016 56.287 0.056 0.000 1.026 49 K CB 0.537 33.070 32.500 0.055 0.000 0.809 49 K HN 0.274 nan 8.250 nan 0.000 0.504 50 G N 3.090 111.944 108.800 0.089 0.000 2.314 50 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.292 50 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.292 50 G C 0.127 175.137 174.900 0.182 0.000 1.059 50 G CA 0.911 46.077 45.100 0.110 0.000 0.982 50 G HN 0.430 nan 8.290 nan 0.000 0.505 51 T N -3.891 110.785 114.554 0.204 0.000 2.865 51 T HA 0.788 5.132 4.350 -0.010 0.000 0.294 51 T C -0.702 174.054 174.700 0.093 0.000 1.119 51 T CA -0.504 61.723 62.100 0.212 0.000 1.007 51 T CB 3.107 72.036 68.868 0.102 0.000 1.225 51 T HN 1.022 nan 8.240 nan 0.000 0.515 52 V N 1.192 121.055 119.914 -0.086 0.000 2.623 52 V HA 0.482 4.596 4.120 -0.010 0.000 0.304 52 V C -1.319 174.526 176.094 -0.415 0.000 1.054 52 V CA -0.829 61.200 62.300 -0.451 0.000 0.882 52 V CB 1.774 33.121 31.823 -0.794 0.000 1.002 52 V HN 1.020 nan 8.190 nan 0.000 0.424 53 D N 3.973 124.097 120.400 -0.460 0.000 2.280 53 D HA 0.571 5.205 4.640 -0.010 0.000 0.236 53 D C -0.791 175.145 176.300 -0.607 0.000 1.082 53 D CA 0.042 53.850 54.000 -0.318 0.000 0.834 53 D CB 1.150 41.938 40.800 -0.019 0.000 1.100 53 D HN 0.333 nan 8.370 nan 0.000 0.486 54 F N 2.211 121.788 119.950 -0.621 0.000 2.410 54 F HA 0.382 4.903 4.527 -0.010 0.000 0.349 54 F C -0.268 175.088 175.800 -0.740 0.000 1.117 54 F CA -0.627 56.978 58.000 -0.659 0.000 1.104 54 F CB 0.734 39.361 39.000 -0.622 0.000 1.122 54 F HN 0.272 nan 8.300 nan 0.000 0.483 55 Y N 4.613 124.788 120.300 -0.207 0.000 2.326 55 Y HA 0.515 5.059 4.550 -0.010 0.000 0.331 55 Y C -0.480 175.349 175.900 -0.119 0.000 0.962 55 Y CA -1.256 56.731 58.100 -0.187 0.000 1.167 55 Y CB 1.083 39.451 38.460 -0.154 0.000 1.148 55 Y HN 0.490 nan 8.280 nan 0.000 0.463 56 F N -1.204 118.707 119.950 -0.064 0.000 2.715 56 F HA 0.891 5.411 4.527 -0.011 0.000 0.318 56 F C -0.965 174.903 175.800 0.114 0.000 1.141 56 F CA -1.305 56.711 58.000 0.025 0.000 0.950 56 F CB 1.414 40.401 39.000 -0.021 0.000 1.374 56 F HN 0.104 nan 8.300 nan 0.000 0.477 57 S N 0.774 116.790 115.700 0.526 0.000 2.513 57 S HA 0.790 5.254 4.470 -0.010 0.000 0.299 57 S C -1.512 173.553 174.600 0.775 0.000 1.087 57 S CA -0.766 57.717 58.200 0.472 0.000 1.012 57 S CB 1.893 65.245 63.200 0.253 0.000 1.044 57 S HN 0.869 nan 8.310 nan 0.000 0.485 58 V N 2.990 123.338 119.914 0.723 0.000 2.851 58 V HA 0.517 4.631 4.120 -0.010 0.000 0.307 58 V C -1.219 175.019 176.094 0.240 0.000 1.129 58 V CA -0.773 61.880 62.300 0.589 0.000 0.932 58 V CB 1.935 34.037 31.823 0.465 0.000 1.024 58 V HN 0.839 nan 8.190 nan 0.000 0.426 59 K N 5.991 126.214 120.400 -0.295 0.000 2.276 59 K HA 0.482 4.796 4.320 -0.010 0.000 0.285 59 K C -0.601 175.840 176.600 -0.264 0.000 1.062 59 K CA -0.610 55.277 56.287 -0.667 0.000 0.918 59 K CB 0.602 32.301 32.500 -1.335 0.000 1.055 59 K HN 0.676 nan 8.250 nan 0.000 0.477 60 R N 3.913 124.316 120.500 -0.161 0.000 2.621 60 R HA 0.061 4.395 4.340 -0.010 0.000 0.292 60 R C -0.801 175.452 176.300 -0.078 0.000 0.969 60 R CA -0.094 55.960 56.100 -0.076 0.000 0.887 60 R CB 0.972 31.265 30.300 -0.012 0.000 1.180 60 R HN 0.956 nan 8.270 nan 0.000 0.450 61 D N 2.791 123.154 120.400 -0.061 0.000 2.701 61 D HA -0.204 4.430 4.640 -0.010 0.000 0.235 61 D C 0.581 176.844 176.300 -0.062 0.000 1.155 61 D CA 1.858 55.830 54.000 -0.047 0.000 0.649 61 D CB -0.730 40.055 40.800 -0.025 0.000 1.050 61 D HN 1.055 nan 8.370 nan 0.000 0.425 62 G N -0.012 108.726 108.800 -0.103 0.000 2.168 62 G HA2 -0.339 3.615 3.960 -0.010 0.000 0.263 62 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.263 62 G C 0.252 175.071 174.900 -0.134 0.000 0.977 62 G CA 0.964 45.993 45.100 -0.117 0.000 0.659 62 G HN 0.557 nan 8.290 nan 0.000 0.533 63 K N -0.810 119.509 120.400 -0.136 0.000 2.426 63 K HA 0.394 4.708 4.320 -0.010 0.000 0.254 63 K C -0.574 175.981 176.600 -0.075 0.000 0.936 63 K CA -0.968 55.278 56.287 -0.069 0.000 0.801 63 K CB 1.376 33.884 32.500 0.013 0.000 1.139 63 K HN 0.171 nan 8.250 nan 0.000 0.424 64 W N 3.502 124.830 121.300 0.047 0.000 2.251 64 W HA 0.079 4.734 4.660 -0.008 0.000 0.327 64 W C 0.402 176.955 176.519 0.057 0.000 1.361 64 W CA -0.086 57.290 57.345 0.052 0.000 1.234 64 W CB 0.585 30.059 29.460 0.022 0.000 1.212 64 W HN 0.051 nan 8.180 nan 0.000 0.557 65 K N 3.340 123.946 120.400 0.344 0.000 2.371 65 K HA 0.301 4.615 4.320 -0.010 0.000 0.251 65 K C -0.840 175.869 176.600 0.183 0.000 0.934 65 K CA -1.111 55.300 56.287 0.208 0.000 0.798 65 K CB 1.577 34.158 32.500 0.135 0.000 1.204 65 K HN 0.333 nan 8.250 nan 0.000 0.427 66 N N 1.429 120.190 118.700 0.102 0.000 2.419 66 N HA 0.273 5.007 4.740 -0.010 0.000 0.264 66 N C -0.642 174.818 175.510 -0.084 0.000 1.031 66 N CA -0.286 52.781 53.050 0.029 0.000 0.951 66 N CB 1.286 39.806 38.487 0.055 0.000 1.101 66 N HN 0.172 nan 8.380 nan 0.000 0.488 67 V N 1.861 121.585 119.914 -0.317 0.000 2.680 67 V HA 0.303 4.417 4.120 -0.010 0.000 0.309 67 V C -0.462 175.192 176.094 -0.734 0.000 1.052 67 V CA -0.791 61.180 62.300 -0.549 0.000 0.908 67 V CB 1.761 33.103 31.823 -0.801 0.000 1.001 67 V HN 0.708 nan 8.190 nan 0.000 0.431 68 H N 2.741 121.461 119.070 -0.585 0.000 2.547 68 H HA 0.799 5.349 4.556 -0.010 0.000 0.342 68 H C -1.612 173.426 175.328 -0.484 0.000 1.048 68 H CA -0.622 55.037 56.048 -0.648 0.000 1.204 68 H CB 1.883 31.358 29.762 -0.479 0.000 1.493 68 H HN 0.397 nan 8.280 nan 0.000 0.511 69 V N 5.915 125.244 119.914 -0.976 0.000 2.638 69 V HA 0.279 4.393 4.120 -0.010 0.000 0.306 69 V C -0.420 175.309 176.094 -0.608 0.000 1.052 69 V CA -1.023 60.851 62.300 -0.710 0.000 0.885 69 V CB 1.719 33.291 31.823 -0.418 0.000 0.999 69 V HN 0.802 nan 8.190 nan 0.000 0.424 70 K N 3.574 123.688 120.400 -0.478 0.000 2.240 70 K HA 0.772 5.086 4.320 -0.010 0.000 0.271 70 K C -0.282 176.253 176.600 -0.109 0.000 1.018 70 K CA -0.292 55.870 56.287 -0.209 0.000 0.874 70 K CB 1.312 33.751 32.500 -0.102 0.000 1.098 70 K HN 0.856 nan 8.250 nan 0.000 0.458 71 A N 3.227 126.019 122.820 -0.046 0.000 2.312 71 A HA 0.472 4.786 4.320 -0.010 0.000 0.326 71 A C -0.690 177.006 177.584 0.187 0.000 1.172 71 A CA -0.516 51.533 52.037 0.020 0.000 0.821 71 A CB 1.302 20.261 19.000 -0.069 0.000 1.166 71 A HN 0.676 nan 8.150 nan 0.000 0.493 72 T N 2.327 117.027 114.554 0.243 0.000 2.786 72 T HA 0.314 4.658 4.350 -0.010 0.000 0.283 72 T C 0.001 174.786 174.700 0.141 0.000 0.992 72 T CA -0.478 61.752 62.100 0.217 0.000 0.954 72 T CB 0.856 69.777 68.868 0.088 0.000 0.934 72 T HN 0.709 nan 8.240 nan 0.000 0.440 73 K N 3.078 123.436 120.400 -0.071 0.000 2.485 73 K HA 0.095 4.409 4.320 -0.010 0.000 0.277 73 K C 0.059 176.489 176.600 -0.283 0.000 0.990 73 K CA 0.220 56.103 56.287 -0.672 0.000 0.994 73 K CB 0.539 32.680 32.500 -0.598 0.000 0.906 73 K HN 0.569 nan 8.250 nan 0.000 0.488 74 Q N 2.037 121.673 119.800 -0.273 0.000 2.204 74 Q HA 0.057 4.391 4.340 -0.010 0.000 0.254 74 Q C 0.139 176.074 176.000 -0.108 0.000 0.981 74 Q CA -0.860 54.869 55.803 -0.123 0.000 0.897 74 Q CB 1.408 30.102 28.738 -0.074 0.000 1.273 74 Q HN 0.650 nan 8.270 nan 0.000 0.464 75 D N 1.118 121.482 120.400 -0.060 0.000 2.228 75 D HA -0.173 4.461 4.640 -0.010 0.000 0.203 75 D C 0.871 177.148 176.300 -0.039 0.000 0.988 75 D CA 1.300 55.275 54.000 -0.042 0.000 0.864 75 D CB 0.002 40.788 40.800 -0.023 0.000 0.928 75 D HN 0.550 nan 8.370 nan 0.000 0.469 76 D N -1.326 119.051 120.400 -0.039 0.000 2.324 76 D HA 0.097 4.731 4.640 -0.010 0.000 0.235 76 D C 1.516 177.798 176.300 -0.031 0.000 1.095 76 D CA 0.759 54.745 54.000 -0.024 0.000 0.871 76 D CB -0.165 40.629 40.800 -0.010 0.000 0.906 76 D HN 0.231 nan 8.370 nan 0.000 0.522 77 G N 0.101 108.858 108.800 -0.072 0.000 2.253 77 G HA2 -0.312 3.642 3.960 -0.010 0.000 0.251 77 G HA3 -0.312 3.642 3.960 -0.010 0.000 0.251 77 G C 0.625 175.450 174.900 -0.125 0.000 0.998 77 G CA 0.731 45.781 45.100 -0.084 0.000 0.621 77 G HN 0.823 nan 8.290 nan 0.000 0.524 78 T N -1.760 112.742 114.554 -0.086 0.000 2.810 78 T HA 0.686 5.030 4.350 -0.010 0.000 0.277 78 T C -0.090 174.536 174.700 -0.124 0.000 0.973 78 T CA -0.333 61.776 62.100 0.015 0.000 0.949 78 T CB 1.733 70.644 68.868 0.071 0.000 1.075 78 T HN 0.457 nan 8.240 nan 0.000 0.537 79 Y N -0.866 119.524 120.300 0.150 0.000 2.536 79 Y HA 0.572 5.116 4.550 -0.009 0.000 0.347 79 Y C 0.099 176.060 175.900 0.102 0.000 1.000 79 Y CA -1.155 57.027 58.100 0.135 0.000 1.051 79 Y CB 2.201 40.771 38.460 0.182 0.000 1.259 79 Y HN 0.739 nan 8.280 nan 0.000 0.468 80 V N -0.390 119.652 119.914 0.213 0.000 2.715 80 V HA 1.053 5.167 4.120 -0.010 0.000 0.310 80 V C -0.697 175.445 176.094 0.079 0.000 1.054 80 V CA -0.976 61.396 62.300 0.120 0.000 0.928 80 V CB 1.298 33.161 31.823 0.068 0.000 1.007 80 V HN 1.044 nan 8.190 nan 0.000 0.437 81 A N 2.088 124.930 122.820 0.038 0.000 2.577 81 A HA 0.616 4.930 4.320 -0.010 0.000 0.297 81 A C -1.408 176.185 177.584 0.015 0.000 1.060 81 A CA -0.477 51.550 52.037 -0.017 0.000 0.697 81 A CB 1.722 20.646 19.000 -0.127 0.000 1.281 81 A HN 0.935 nan 8.150 nan 0.000 0.402 82 D N 1.019 121.424 120.400 0.008 0.000 2.329 82 D HA 0.528 5.162 4.640 -0.010 0.000 0.232 82 D C -1.814 174.540 176.300 0.089 0.000 1.088 82 D CA 0.431 54.452 54.000 0.035 0.000 0.835 82 D CB 0.932 41.737 40.800 0.009 0.000 1.078 82 D HN 0.512 nan 8.370 nan 0.000 0.495 83 Y N 3.287 123.565 120.300 -0.036 0.000 2.299 83 Y HA 0.079 4.624 4.550 -0.010 0.000 0.318 83 Y C -0.657 175.242 175.900 -0.001 0.000 1.205 83 Y CA -0.773 57.295 58.100 -0.053 0.000 1.106 83 Y CB 0.720 39.123 38.460 -0.096 0.000 1.246 83 Y HN 0.285 nan 8.280 nan 0.000 0.415 84 E N 3.663 123.518 120.200 -0.575 0.000 2.269 84 E HA -0.162 4.182 4.350 -0.010 0.000 0.223 84 E C 0.507 177.060 176.600 -0.079 0.000 1.244 84 E CA 1.852 58.006 56.400 -0.410 0.000 0.713 84 E CB -1.335 27.972 29.700 -0.655 0.000 1.178 84 E HN 1.534 nan 8.360 nan 0.000 0.370 85 G N -0.190 108.583 108.800 -0.044 0.000 2.447 85 G HA2 -0.113 3.841 3.960 -0.010 0.000 0.220 85 G HA3 -0.113 3.841 3.960 -0.010 0.000 0.220 85 G C -0.517 174.407 174.900 0.039 0.000 1.261 85 G CA -0.018 45.090 45.100 0.012 0.000 1.000 85 G HN 0.430 nan 8.290 nan 0.000 0.515 86 Q N 0.209 120.035 119.800 0.043 0.000 2.230 86 Q HA 0.694 5.028 4.340 -0.010 0.000 0.253 86 Q C -0.310 175.732 176.000 0.071 0.000 0.919 86 Q CA -0.677 55.155 55.803 0.049 0.000 0.908 86 Q CB 1.116 29.871 28.738 0.028 0.000 1.245 86 Q HN 0.625 nan 8.270 nan 0.000 0.437 87 N N 2.273 121.023 118.700 0.083 0.000 2.238 87 N HA 0.462 5.196 4.740 -0.010 0.000 0.302 87 N C -1.594 173.970 175.510 0.090 0.000 1.072 87 N CA -0.567 52.541 53.050 0.098 0.000 0.792 87 N CB 2.311 40.888 38.487 0.150 0.000 1.425 87 N HN 0.420 nan 8.380 nan 0.000 0.478 88 V N 2.710 122.671 119.914 0.079 0.000 2.340 88 V HA 0.287 4.401 4.120 -0.010 0.000 0.277 88 V C -0.697 175.468 176.094 0.118 0.000 1.017 88 V CA -0.672 61.685 62.300 0.095 0.000 0.820 88 V CB 0.422 32.270 31.823 0.042 0.000 1.028 88 V HN 0.526 nan 8.190 nan 0.000 0.436 89 F N 4.950 124.921 119.950 0.035 0.000 2.410 89 F HA 0.657 5.178 4.527 -0.011 0.000 0.348 89 F C 0.221 176.109 175.800 0.146 0.000 1.106 89 F CA -0.253 57.778 58.000 0.052 0.000 1.163 89 F CB 1.103 40.126 39.000 0.037 0.000 1.129 89 F HN 0.371 nan 8.300 nan 0.000 0.516 90 K N 6.952 127.237 120.400 -0.191 0.000 2.463 90 K HA 0.454 4.768 4.320 -0.010 0.000 0.255 90 K C -1.317 175.202 176.600 -0.136 0.000 0.942 90 K CA -0.366 55.904 56.287 -0.029 0.000 0.814 90 K CB 0.703 33.221 32.500 0.030 0.000 1.122 90 K HN 0.604 nan 8.250 nan 0.000 0.425 91 I N 5.905 126.510 120.570 0.059 0.000 2.363 91 I HA 0.064 4.228 4.170 -0.010 0.000 0.292 91 I C 0.743 176.915 176.117 0.092 0.000 1.075 91 I CA -0.432 60.917 61.300 0.083 0.000 1.333 91 I CB 1.193 39.322 38.000 0.216 0.000 1.415 91 I HN 0.442 nan 8.210 nan 0.000 0.502 92 V N 4.042 124.001 119.914 0.075 0.000 3.235 92 V HA -0.004 4.110 4.120 -0.010 0.000 0.259 92 V C 0.800 176.963 176.094 0.115 0.000 1.133 92 V CA 0.833 63.184 62.300 0.085 0.000 1.128 92 V CB 0.191 32.054 31.823 0.067 0.000 0.757 92 V HN 0.802 nan 8.190 nan 0.000 0.469 93 S N -0.251 115.538 115.700 0.148 0.000 2.570 93 S HA 0.614 5.078 4.470 -0.010 0.000 0.286 93 S C -1.925 172.722 174.600 0.079 0.000 1.143 93 S CA -0.487 57.828 58.200 0.192 0.000 0.921 93 S CB 1.518 64.928 63.200 0.349 0.000 1.108 93 S HN 0.181 nan 8.310 nan 0.000 0.456 94 L N 4.368 125.563 121.223 -0.048 0.000 2.505 94 L HA 0.907 5.241 4.340 -0.010 0.000 0.266 94 L C -0.632 176.117 176.870 -0.201 0.000 0.954 94 L CA 0.266 54.981 54.840 -0.209 0.000 0.852 94 L CB 1.892 43.921 42.059 -0.051 0.000 1.282 94 L HN 0.804 nan 8.230 nan 0.000 0.403 95 S N 3.383 118.915 115.700 -0.281 0.000 2.720 95 S HA 0.515 4.979 4.470 -0.010 0.000 0.287 95 S C 0.632 175.242 174.600 0.017 0.000 1.168 95 S CA -0.371 57.792 58.200 -0.061 0.000 0.832 95 S CB 1.408 64.653 63.200 0.074 0.000 1.166 95 S HN 0.859 nan 8.310 nan 0.000 0.493 96 R N -0.122 120.389 120.500 0.018 0.000 2.293 96 R HA -0.052 4.282 4.340 -0.010 0.000 0.219 96 R C 1.688 177.943 176.300 -0.075 0.000 1.091 96 R CA 1.993 58.086 56.100 -0.011 0.000 1.004 96 R CB -0.719 29.572 30.300 -0.015 0.000 0.865 96 R HN 0.866 nan 8.270 nan 0.000 0.469 97 T N -2.934 111.623 114.554 0.005 0.000 3.034 97 T HA 0.048 4.392 4.350 -0.010 0.000 0.248 97 T C 0.427 175.183 174.700 0.093 0.000 1.040 97 T CA 0.257 62.360 62.100 0.006 0.000 1.107 97 T CB -0.069 68.860 68.868 0.102 0.000 0.932 97 T HN 0.616 nan 8.240 nan 0.000 0.474 98 H N -0.705 118.466 119.070 0.168 0.000 2.966 98 H HA 0.770 5.319 4.556 -0.011 0.000 0.330 98 H C -1.758 173.908 175.328 0.564 0.000 1.292 98 H CA -1.508 54.749 56.048 0.348 0.000 1.127 98 H CB 1.382 31.267 29.762 0.204 0.000 1.863 98 H HN 0.249 nan 8.280 nan 0.000 0.543 99 L N 1.443 122.987 121.223 0.534 0.000 2.516 99 L HA 0.622 4.956 4.340 -0.010 0.000 0.267 99 L C -1.934 175.221 176.870 0.475 0.000 0.957 99 L CA -0.551 54.520 54.840 0.384 0.000 0.860 99 L CB 1.860 44.110 42.059 0.319 0.000 1.265 99 L HN 0.674 nan 8.230 nan 0.000 0.403 100 V N 4.128 124.259 119.914 0.361 0.000 2.555 100 V HA 1.025 5.139 4.120 -0.010 0.000 0.302 100 V C 0.020 176.225 176.094 0.186 0.000 1.038 100 V CA 0.138 62.599 62.300 0.270 0.000 0.887 100 V CB 1.311 33.269 31.823 0.224 0.000 0.991 100 V HN 1.112 nan 8.190 nan 0.000 0.434 101 A N 2.800 125.700 122.820 0.134 0.000 2.606 101 A HA 0.751 5.065 4.320 -0.010 0.000 0.293 101 A C -1.385 176.164 177.584 -0.057 0.000 1.082 101 A CA -0.578 51.428 52.037 -0.052 0.000 0.685 101 A CB 1.817 20.636 19.000 -0.302 0.000 1.284 101 A HN 0.962 nan 8.150 nan 0.000 0.408 102 H N 2.014 120.925 119.070 -0.266 0.000 2.529 102 H HA 0.519 5.069 4.556 -0.010 0.000 0.348 102 H C -1.281 173.906 175.328 -0.236 0.000 1.079 102 H CA -0.450 55.489 56.048 -0.182 0.000 1.198 102 H CB 1.166 30.866 29.762 -0.104 0.000 1.521 102 H HN 0.793 nan 8.280 nan 0.000 0.514 103 N N 5.373 123.800 118.700 -0.455 0.000 2.238 103 N HA 0.279 5.013 4.740 -0.010 0.000 0.302 103 N C -1.411 173.846 175.510 -0.421 0.000 1.072 103 N CA -0.578 52.266 53.050 -0.342 0.000 0.792 103 N CB 2.134 40.625 38.487 0.006 0.000 1.425 103 N HN 0.535 nan 8.380 nan 0.000 0.478 104 I N 2.464 122.861 120.570 -0.288 0.000 2.418 104 I HA 0.257 4.421 4.170 -0.010 0.000 0.287 104 I C -0.326 175.731 176.117 -0.100 0.000 1.008 104 I CA -0.770 60.407 61.300 -0.205 0.000 1.104 104 I CB 1.669 39.572 38.000 -0.161 0.000 1.264 104 I HN 0.443 nan 8.210 nan 0.000 0.438 105 N N 6.365 124.993 118.700 -0.121 0.000 2.342 105 N HA 0.487 5.221 4.740 -0.010 0.000 0.293 105 N C -1.693 173.796 175.510 -0.035 0.000 1.026 105 N CA -0.337 52.679 53.050 -0.057 0.000 0.857 105 N CB 2.462 40.871 38.487 -0.130 0.000 1.256 105 N HN 0.269 nan 8.380 nan 0.000 0.484 106 V N 3.275 123.196 119.914 0.010 0.000 2.378 106 V HA 0.166 4.280 4.120 -0.010 0.000 0.288 106 V C -0.199 175.916 176.094 0.035 0.000 1.016 106 V CA -0.844 61.465 62.300 0.014 0.000 0.840 106 V CB 1.109 32.938 31.823 0.011 0.000 0.994 106 V HN 0.804 nan 8.190 nan 0.000 0.431 107 D N 4.805 125.236 120.400 0.050 0.000 2.398 107 D HA 0.138 4.772 4.640 -0.010 0.000 0.247 107 D C 1.286 177.614 176.300 0.047 0.000 1.227 107 D CA -0.724 53.319 54.000 0.072 0.000 0.980 107 D CB 0.704 41.576 40.800 0.119 0.000 1.106 107 D HN 0.428 nan 8.370 nan 0.000 0.493 108 K N 0.127 120.538 120.400 0.017 0.000 2.362 108 K HA -0.257 4.057 4.320 -0.010 0.000 0.202 108 K C 0.478 176.925 176.600 -0.255 0.000 1.045 108 K CA 1.457 57.669 56.287 -0.125 0.000 0.936 108 K CB -0.698 31.683 32.500 -0.199 0.000 0.747 108 K HN 0.551 nan 8.250 nan 0.000 0.467 109 H N -0.526 118.541 119.070 -0.005 0.000 2.586 109 H HA 0.243 4.793 4.556 -0.010 0.000 0.273 109 H C 1.018 176.343 175.328 -0.004 0.000 0.997 109 H CA 0.476 56.521 56.048 -0.004 0.000 1.177 109 H CB 1.029 30.789 29.762 -0.004 0.000 1.471 109 H HN 0.533 nan 8.280 nan 0.000 0.538 110 G N 0.574 109.418 108.800 0.073 0.000 2.141 110 G HA2 -0.318 3.636 3.960 -0.010 0.000 0.242 110 G HA3 -0.318 3.636 3.960 -0.010 0.000 0.242 110 G C 0.229 175.154 174.900 0.042 0.000 0.982 110 G CA 0.089 45.214 45.100 0.043 0.000 0.662 110 G HN 0.505 nan 8.290 nan 0.000 0.527 111 Q N 0.627 120.461 119.800 0.056 0.000 2.288 111 Q HA 0.554 4.888 4.340 -0.010 0.000 0.254 111 Q C -0.082 175.924 176.000 0.010 0.000 0.932 111 Q CA 0.213 56.034 55.803 0.029 0.000 0.902 111 Q CB 0.794 29.549 28.738 0.028 0.000 1.203 111 Q HN 0.214 nan 8.270 nan 0.000 0.415 112 T N 2.790 117.341 114.554 -0.006 0.000 2.771 112 T HA 0.455 4.798 4.350 -0.010 0.000 0.281 112 T C -0.996 173.678 174.700 -0.044 0.000 0.982 112 T CA -0.285 61.801 62.100 -0.023 0.000 0.978 112 T CB 0.873 69.732 68.868 -0.015 0.000 0.930 112 T HN 0.610 nan 8.240 nan 0.000 0.447 113 T N 5.321 119.824 114.554 -0.085 0.000 2.841 113 T HA 0.457 4.801 4.350 -0.010 0.000 0.283 113 T C -0.811 173.806 174.700 -0.139 0.000 1.000 113 T CA -0.786 61.240 62.100 -0.122 0.000 0.977 113 T CB 1.486 70.231 68.868 -0.206 0.000 0.979 113 T HN 0.616 nan 8.240 nan 0.000 0.446 114 E N 2.370 122.522 120.200 -0.081 0.000 2.158 114 E HA 0.547 4.891 4.350 -0.010 0.000 0.271 114 E C -1.123 175.462 176.600 -0.025 0.000 0.911 114 E CA -0.698 55.689 56.400 -0.021 0.000 0.767 114 E CB 1.621 31.410 29.700 0.148 0.000 1.120 114 E HN 0.298 nan 8.360 nan 0.000 0.405 115 L N 1.564 122.761 121.223 -0.044 0.000 2.341 115 L HA 0.525 4.859 4.340 -0.010 0.000 0.267 115 L C 0.141 177.060 176.870 0.082 0.000 1.009 115 L CA -0.619 54.209 54.840 -0.021 0.000 0.819 115 L CB 2.031 44.032 42.059 -0.097 0.000 1.323 115 L HN 0.530 nan 8.230 nan 0.000 0.425 116 T N -2.543 112.040 114.554 0.048 0.000 2.907 116 T HA 1.004 5.348 4.350 -0.010 0.000 0.292 116 T C -0.506 174.196 174.700 0.002 0.000 1.043 116 T CA -0.470 61.657 62.100 0.045 0.000 1.003 116 T CB 2.022 70.888 68.868 -0.003 0.000 1.084 116 T HN 0.818 nan 8.240 nan 0.000 0.483 117 E N 0.565 120.758 120.200 -0.011 0.000 2.372 117 E HA 0.651 4.995 4.350 -0.010 0.000 0.279 117 E C -1.996 174.412 176.600 -0.320 0.000 0.946 117 E CA -1.024 55.239 56.400 -0.229 0.000 0.769 117 E CB 1.681 nan 29.700 nan 0.000 1.230 117 E HN 1.077 nan 8.360 nan 0.000 0.442 118 L N 1.742 122.604 121.223 -0.602 0.000 2.381 118 L HA 0.933 5.267 4.340 -0.010 0.000 0.274 118 L C -1.784 174.667 176.870 -0.698 0.000 0.988 118 L CA -0.915 53.727 54.840 -0.331 0.000 0.824 118 L CB 0.931 42.957 42.059 -0.055 0.000 1.263 118 L HN 0.646 nan 8.230 nan 0.000 0.410 119 F N 4.111 124.147 119.950 0.143 0.000 2.588 119 F HA 0.774 5.294 4.527 -0.011 0.000 0.314 119 F C -0.288 175.749 175.800 0.394 0.000 1.069 119 F CA -0.967 57.151 58.000 0.197 0.000 0.931 119 F CB 2.183 41.303 39.000 0.201 0.000 1.260 119 F HN 0.337 nan 8.300 nan 0.000 0.465 120 V N 2.159 122.366 119.914 0.489 0.000 2.823 120 V HA 0.564 4.678 4.120 -0.010 0.000 0.312 120 V C -1.074 174.990 176.094 -0.051 0.000 1.072 120 V CA -0.835 61.598 62.300 0.223 0.000 0.937 120 V CB 2.047 33.914 31.823 0.074 0.000 1.013 120 V HN 0.802 nan 8.190 nan 0.000 0.430 121 K N 4.342 124.360 120.400 -0.637 0.000 2.118 121 K HA 0.637 4.951 4.320 -0.010 0.000 0.267 121 K C -1.513 174.814 176.600 -0.454 0.000 0.991 121 K CA -0.603 55.057 56.287 -1.045 0.000 0.916 121 K CB 1.311 32.822 32.500 -1.649 0.000 1.041 121 K HN 0.569 nan 8.250 nan 0.000 0.455 122 L N 4.232 125.254 121.223 -0.335 0.000 2.264 122 L HA 0.318 4.652 4.340 -0.010 0.000 0.287 122 L C -0.432 176.339 176.870 -0.165 0.000 1.039 122 L CA -0.317 54.417 54.840 -0.176 0.000 0.829 122 L CB 0.863 42.866 42.059 -0.093 0.000 1.211 122 L HN 0.547 nan 8.230 nan 0.000 0.427 123 N N 2.628 121.241 118.700 -0.144 0.000 2.438 123 N HA 0.424 5.158 4.740 -0.010 0.000 0.282 123 N C -0.912 174.558 175.510 -0.067 0.000 1.037 123 N CA -0.309 52.679 53.050 -0.104 0.000 0.942 123 N CB 2.673 41.101 38.487 -0.097 0.000 1.136 123 N HN 0.156 nan 8.380 nan 0.000 0.481 124 V N 2.262 122.149 119.914 -0.044 0.000 2.349 124 V HA 0.181 4.295 4.120 -0.010 0.000 0.284 124 V C 0.038 176.128 176.094 -0.007 0.000 1.014 124 V CA -0.726 61.556 62.300 -0.031 0.000 0.826 124 V CB 1.359 33.167 31.823 -0.026 0.000 1.009 124 V HN 0.513 nan 8.190 nan 0.000 0.431 125 E N 2.766 122.963 120.200 -0.005 0.000 2.331 125 E HA 0.195 4.539 4.350 -0.010 0.000 0.272 125 E C 0.766 177.388 176.600 0.036 0.000 1.036 125 E CA -0.175 56.232 56.400 0.012 0.000 0.864 125 E CB 0.804 30.507 29.700 0.006 0.000 1.035 125 E HN 0.564 nan 8.360 nan 0.000 0.408 126 D N 2.659 123.087 120.400 0.047 0.000 2.127 126 D HA -0.265 4.369 4.640 -0.010 0.000 0.190 126 D C 1.558 177.906 176.300 0.080 0.000 1.000 126 D CA 1.929 55.971 54.000 0.070 0.000 0.839 126 D CB -0.050 40.784 40.800 0.057 0.000 0.955 126 D HN 0.731 nan 8.370 nan 0.000 0.446 127 E N 0.779 121.014 120.200 0.058 0.000 2.114 127 E HA -0.230 4.114 4.350 -0.010 0.000 0.199 127 E C 1.355 177.994 176.600 0.065 0.000 1.008 127 E CA 1.460 57.894 56.400 0.057 0.000 0.810 127 E CB -0.282 29.440 29.700 0.037 0.000 0.739 127 E HN 0.258 nan 8.360 nan 0.000 0.456 128 D N 0.888 121.320 120.400 0.052 0.000 2.183 128 D HA -0.053 4.581 4.640 -0.010 0.000 0.203 128 D C 2.231 178.578 176.300 0.078 0.000 0.969 128 D CA 0.699 54.727 54.000 0.046 0.000 0.842 128 D CB -0.129 40.678 40.800 0.012 0.000 0.957 128 D HN 0.243 nan 8.370 nan 0.000 0.484 129 L N 0.670 121.955 121.223 0.104 0.000 2.005 129 L HA -0.175 4.159 4.340 -0.010 0.000 0.207 129 L C 2.508 179.559 176.870 0.302 0.000 1.072 129 L CA 1.083 56.029 54.840 0.177 0.000 0.744 129 L CB -0.239 41.959 42.059 0.232 0.000 0.895 129 L HN -0.094 nan 8.230 nan 0.000 0.433 130 E N 0.759 121.121 120.200 0.271 0.000 2.085 130 E HA -0.234 4.110 4.350 -0.010 0.000 0.194 130 E C 2.043 178.760 176.600 0.194 0.000 0.994 130 E CA 1.594 58.158 56.400 0.273 0.000 0.801 130 E CB -0.024 29.774 29.700 0.163 0.000 0.743 130 E HN 0.261 nan 8.360 nan 0.000 0.453 131 K N -0.753 119.725 120.400 0.128 0.000 2.097 131 K HA -0.142 4.172 4.320 -0.010 0.000 0.206 131 K C 2.110 178.746 176.600 0.060 0.000 1.049 131 K CA 1.388 57.722 56.287 0.079 0.000 0.933 131 K CB -0.409 32.126 32.500 0.060 0.000 0.717 131 K HN 0.193 nan 8.250 nan 0.000 0.442 132 F N 0.055 119.958 119.950 -0.077 0.000 2.146 132 F HA -0.154 4.365 4.527 -0.014 0.000 0.298 132 F C 1.565 177.253 175.800 -0.186 0.000 1.096 132 F CA 1.278 59.159 58.000 -0.199 0.000 1.275 132 F CB -0.362 38.413 39.000 -0.374 0.000 1.008 132 F HN 0.034 nan 8.300 nan 0.000 0.480 133 W N 0.767 121.962 121.300 -0.175 0.000 2.381 133 W HA -0.113 4.545 4.660 -0.003 0.000 0.301 133 W C 2.517 178.898 176.519 -0.230 0.000 1.205 133 W CA 1.058 58.233 57.345 -0.284 0.000 1.285 133 W CB -0.477 28.956 29.460 -0.044 0.000 1.133 133 W HN -0.078 nan 8.180 nan 0.000 0.521 134 K N 1.010 121.457 120.400 0.079 0.000 2.032 134 K HA -0.208 4.106 4.320 -0.010 0.000 0.209 134 K C 1.875 178.447 176.600 -0.047 0.000 1.048 134 K CA 1.585 57.888 56.287 0.026 0.000 0.927 134 K CB -1.096 31.425 32.500 0.034 0.000 0.712 134 K HN 0.079 nan 8.250 nan 0.000 0.441 135 L N 0.939 122.103 121.223 -0.100 0.000 2.012 135 L HA -0.161 4.173 4.340 -0.010 0.000 0.210 135 L C 1.828 178.592 176.870 -0.176 0.000 1.073 135 L CA 2.366 57.133 54.840 -0.123 0.000 0.748 135 L CB -1.283 40.701 42.059 -0.125 0.000 0.891 135 L HN 0.323 nan 8.230 nan 0.000 0.431 136 T N 0.467 114.820 114.554 -0.334 0.000 2.720 136 T HA -0.201 4.143 4.350 -0.010 0.000 0.268 136 T C 1.571 176.203 174.700 -0.112 0.000 1.037 136 T CA 1.736 63.642 62.100 -0.322 0.000 1.144 136 T CB -0.331 68.186 68.868 -0.585 0.000 0.864 136 T HN 0.723 nan 8.240 nan 0.000 0.444 137 E N 1.022 121.191 120.200 -0.051 0.000 2.285 137 E HA -0.113 4.231 4.350 -0.010 0.000 0.194 137 E C 1.243 177.831 176.600 -0.020 0.000 0.997 137 E CA 0.920 57.314 56.400 -0.010 0.000 0.845 137 E CB -0.228 29.480 29.700 0.014 0.000 0.782 137 E HN 0.328 nan 8.360 nan 0.000 0.491 138 D N 1.332 121.713 120.400 -0.032 0.000 2.219 138 D HA -0.064 4.570 4.640 -0.010 0.000 0.205 138 D C 1.192 177.477 176.300 -0.024 0.000 0.970 138 D CA 0.837 54.822 54.000 -0.024 0.000 0.851 138 D CB 0.100 40.884 40.800 -0.027 0.000 0.943 138 D HN 0.040 nan 8.370 nan 0.000 0.488 139 K N -0.147 120.232 120.400 -0.034 0.000 2.437 139 K HA 0.216 4.530 4.320 -0.010 0.000 0.198 139 K C 0.903 177.494 176.600 -0.015 0.000 1.024 139 K CA 0.052 56.323 56.287 -0.026 0.000 1.148 139 K CB 0.334 32.813 32.500 -0.035 0.000 0.860 139 K HN 0.086 nan 8.250 nan 0.000 0.515 140 G N 2.091 110.883 108.800 -0.012 0.000 2.273 140 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.280 140 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.280 140 G C -0.013 174.890 174.900 0.005 0.000 1.047 140 G CA 0.041 45.140 45.100 -0.002 0.000 0.869 140 G HN 0.337 nan 8.290 nan 0.000 0.502 141 I N 0.399 120.972 120.570 0.004 0.000 2.336 141 I HA 0.229 4.393 4.170 -0.010 0.000 0.292 141 I C 0.109 176.255 176.117 0.048 0.000 0.991 141 I CA -0.840 60.474 61.300 0.022 0.000 1.227 141 I CB 1.276 39.283 38.000 0.011 0.000 1.366 141 I HN 0.021 nan 8.210 nan 0.000 0.466 142 D N 5.685 126.119 120.400 0.056 0.000 2.350 142 D HA 0.061 4.695 4.640 -0.010 0.000 0.249 142 D C 0.999 177.368 176.300 0.115 0.000 1.119 142 D CA 0.077 54.116 54.000 0.064 0.000 0.886 142 D CB 1.266 42.093 40.800 0.045 0.000 1.195 142 D HN 0.393 nan 8.370 nan 0.000 0.437 143 K N 2.119 122.594 120.400 0.125 0.000 2.160 143 K HA -0.221 4.093 4.320 -0.010 0.000 0.206 143 K C 1.689 178.402 176.600 0.189 0.000 1.047 143 K CA 1.498 57.911 56.287 0.210 0.000 0.930 143 K CB 0.019 32.530 32.500 0.018 0.000 0.720 143 K HN 0.473 nan 8.250 nan 0.000 0.450 144 K N 0.051 120.513 120.400 0.104 0.000 2.442 144 K HA -0.075 4.239 4.320 -0.010 0.000 0.198 144 K C 0.377 177.034 176.600 0.096 0.000 1.042 144 K CA 1.311 57.648 56.287 0.084 0.000 0.958 144 K CB -0.074 32.454 32.500 0.045 0.000 0.766 144 K HN 0.127 nan 8.250 nan 0.000 0.474 145 N N 1.250 120.020 118.700 0.117 0.000 2.453 145 N HA 0.071 4.805 4.740 -0.010 0.000 0.270 145 N C -1.314 174.285 175.510 0.147 0.000 1.195 145 N CA -0.466 52.648 53.050 0.107 0.000 0.902 145 N CB 1.372 39.909 38.487 0.083 0.000 1.186 145 N HN 0.128 nan 8.380 nan 0.000 0.510 146 V N -2.444 117.584 119.914 0.190 0.000 2.638 146 V HA 0.602 4.716 4.120 -0.010 0.000 0.306 146 V C -0.267 175.936 176.094 0.182 0.000 1.052 146 V CA -0.846 61.594 62.300 0.233 0.000 0.885 146 V CB 1.644 33.678 31.823 0.351 0.000 0.999 146 V HN -0.269 nan 8.190 nan 0.000 0.424 147 V N 3.983 123.992 119.914 0.158 0.000 2.472 147 V HA 0.409 4.523 4.120 -0.010 0.000 0.290 147 V C 0.378 176.503 176.094 0.052 0.000 1.037 147 V CA -0.368 61.942 62.300 0.016 0.000 0.908 147 V CB 1.510 33.211 31.823 -0.204 0.000 0.985 147 V HN 1.052 nan 8.190 nan 0.000 0.454 148 N N 2.715 121.402 118.700 -0.022 0.000 2.521 148 N HA 0.266 5.000 4.740 -0.010 0.000 0.236 148 N C 0.408 175.897 175.510 -0.035 0.000 1.067 148 N CA -0.340 52.730 53.050 0.033 0.000 0.939 148 N CB 0.251 38.766 38.487 0.047 0.000 1.201 148 N HN 0.560 nan 8.380 nan 0.000 0.511 149 F N 1.966 121.883 119.950 -0.054 0.000 2.259 149 F HA -0.070 4.455 4.527 -0.003 0.000 0.298 149 F C 1.770 177.546 175.800 -0.039 0.000 1.088 149 F CA 0.247 58.218 58.000 -0.048 0.000 1.358 149 F CB -0.072 38.886 39.000 -0.071 0.000 1.040 149 F HN 0.490 nan 8.300 nan 0.000 0.505 150 L N 0.216 121.515 121.223 0.128 0.000 2.056 150 L HA -0.134 4.200 4.340 -0.010 0.000 0.207 150 L C 2.237 179.140 176.870 0.055 0.000 1.078 150 L CA 1.833 56.711 54.840 0.064 0.000 0.749 150 L CB -0.711 41.368 42.059 0.033 0.000 0.901 150 L HN -0.031 nan 8.230 nan 0.000 0.433 151 E N -0.346 119.898 120.200 0.074 0.000 2.152 151 E HA -0.133 4.211 4.350 -0.010 0.000 0.192 151 E C 1.948 178.649 176.600 0.169 0.000 0.983 151 E CA 0.696 57.189 56.400 0.154 0.000 0.818 151 E CB -0.424 29.352 29.700 0.126 0.000 0.758 151 E HN 0.557 nan 8.360 nan 0.000 0.467 152 N N 1.346 120.074 118.700 0.046 0.000 2.084 152 N HA -0.139 4.595 4.740 -0.010 0.000 0.190 152 N C 1.702 177.207 175.510 -0.008 0.000 1.030 152 N CA 0.893 53.947 53.050 0.006 0.000 0.849 152 N CB -0.250 38.180 38.487 -0.095 0.000 1.012 152 N HN 0.343 nan 8.380 nan 0.000 0.423 153 E N 0.549 120.740 120.200 -0.015 0.000 2.110 153 E HA -0.079 4.265 4.350 -0.010 0.000 0.193 153 E C 1.210 177.759 176.600 -0.085 0.000 0.988 153 E CA 0.724 57.096 56.400 -0.047 0.000 0.804 153 E CB -0.227 29.466 29.700 -0.013 0.000 0.745 153 E HN 0.496 nan 8.360 nan 0.000 0.458 154 N N -0.420 118.211 118.700 -0.115 0.000 2.457 154 N HA -0.070 4.664 4.740 -0.010 0.000 0.180 154 N C -0.074 175.050 175.510 -0.643 0.000 1.050 154 N CA 0.337 53.187 53.050 -0.333 0.000 0.906 154 N CB 0.176 38.420 38.487 -0.405 0.000 0.968 154 N HN 0.169 nan 8.380 nan 0.000 0.445 155 H N -0.757 118.293 119.070 -0.033 0.000 2.511 155 H HA 0.219 4.768 4.556 -0.011 0.000 0.228 155 H C -2.111 173.207 175.328 -0.017 0.000 1.424 155 H CA -1.400 54.634 56.048 -0.024 0.000 1.321 155 H CB 0.691 30.436 29.762 -0.028 0.000 1.720 155 H HN 0.190 nan 8.280 nan 0.000 0.512 156 P HA 0.209 nan 4.420 nan 0.000 0.337 156 P C -0.177 177.099 177.300 -0.039 0.000 1.340 156 P CA 0.122 63.135 63.100 -0.144 0.000 0.764 156 P CB 1.575 33.133 31.700 -0.236 0.000 1.718 157 H N -5.945 113.122 119.070 -0.005 0.000 2.829 157 H HA 0.771 5.322 4.556 -0.010 0.000 0.261 157 H C -2.768 172.597 175.328 0.061 0.000 1.464 157 H CA -0.509 55.561 56.048 0.036 0.000 1.132 157 H CB -0.552 29.227 29.762 0.030 0.000 1.800 157 H HN 0.760 nan 8.280 nan 0.000 0.548 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 nan 63.100 nan 0.000 0.800 158 P CB 0.000 nan 31.700 nan 0.000 0.726