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 3krn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGRLREMRCE LSFLKXADGS ACFSQGATCI WASCXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXNC XXXXXXXXXX XIHSTLSNAI NLXXXXXXXX XXTVHGIQDD DATA SEQUENCE GSMGAVAING ACFALLDNGM PFETVFCGVL IVRVKDELII DPTAKQEAAS DATA SEQUENCE TGRVLFSVXX XXDGHPEVCA MDAIGHWDFI QLEAAWSLAQ PSASAIFDFY DATA SEQUENCE KTVMKRKLSV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 G N 0.076 108.870 108.800 -0.009 0.000 2.393 3 G HA2 0.545 4.505 3.960 0.000 0.000 0.268 3 G HA3 0.545 4.505 3.960 0.000 0.000 0.268 3 G C 0.218 175.108 174.900 -0.015 0.000 1.472 3 G CA 0.900 45.992 45.100 -0.013 0.000 1.059 3 G HN 1.801 nan 8.290 nan 0.000 0.555 4 R N -2.151 118.338 120.500 -0.019 0.000 2.756 4 R HA 0.254 4.594 4.340 0.000 0.000 0.273 4 R C -0.726 175.558 176.300 -0.026 0.000 1.030 4 R CA -0.901 55.186 56.100 -0.021 0.000 0.887 4 R CB -0.363 29.925 30.300 -0.020 0.000 1.274 4 R HN 0.786 nan 8.270 nan 0.000 0.461 5 L N -0.029 121.176 121.223 -0.031 0.000 2.439 5 L HA 0.584 4.925 4.340 0.000 0.000 0.269 5 L C 0.396 177.237 176.870 -0.048 0.000 1.179 5 L CA -0.473 54.343 54.840 -0.039 0.000 0.828 5 L CB -0.401 41.631 42.059 -0.044 0.000 1.106 5 L HN 0.728 nan 8.230 nan 0.000 0.467 6 R N 1.380 121.845 120.500 -0.058 0.000 2.543 6 R HA 0.106 4.446 4.340 0.000 0.000 0.277 6 R C -0.080 176.160 176.300 -0.099 0.000 1.074 6 R CA -0.035 56.021 56.100 -0.074 0.000 1.076 6 R CB 0.321 30.572 30.300 -0.082 0.000 0.993 6 R HN 0.723 nan 8.270 nan 0.000 0.459 7 E N 3.586 123.729 120.200 -0.096 0.000 2.465 7 E HA -0.082 4.268 4.350 0.000 0.000 0.260 7 E C -0.252 176.240 176.600 -0.180 0.000 0.980 7 E CA 0.576 56.911 56.400 -0.109 0.000 0.927 7 E CB 0.593 30.246 29.700 -0.079 0.000 0.934 7 E HN 0.464 nan 8.360 nan 0.000 0.459 8 M N 3.848 123.307 119.600 -0.236 0.000 2.456 8 M HA 0.484 4.964 4.480 0.000 0.000 0.324 8 M C -0.915 175.146 176.300 -0.398 0.000 1.124 8 M CA -0.515 54.531 55.300 -0.423 0.000 0.959 8 M CB 1.611 33.840 32.600 -0.617 0.000 1.692 8 M HN 0.545 nan 8.290 nan 0.000 0.444 9 R N 3.312 123.585 120.500 -0.378 0.000 2.690 9 R HA 0.720 5.060 4.340 0.000 0.000 0.269 9 R C -2.393 173.853 176.300 -0.091 0.000 1.037 9 R CA -0.691 55.370 56.100 -0.066 0.000 0.877 9 R CB 1.941 32.230 30.300 -0.019 0.000 1.255 9 R HN 1.001 nan 8.270 nan 0.000 0.467 10 C N 2.747 122.138 119.300 0.152 0.000 2.924 10 C HA 0.397 4.857 4.460 0.000 0.000 0.400 10 C C -1.031 174.047 174.990 0.147 0.000 1.032 10 C CA -0.454 58.617 59.018 0.088 0.000 1.236 10 C CB 1.138 28.920 27.740 0.071 0.000 1.660 10 C HN 0.994 nan 8.230 nan 0.000 0.510 11 E N 4.091 124.353 120.200 0.102 0.000 2.349 11 E HA 0.414 4.764 4.350 0.000 0.000 0.265 11 E C -0.236 176.431 176.600 0.111 0.000 1.064 11 E CA -0.500 55.970 56.400 0.116 0.000 0.886 11 E CB 1.006 30.778 29.700 0.120 0.000 1.036 11 E HN 0.541 nan 8.360 nan 0.000 0.413 12 L N 0.822 122.088 121.223 0.071 0.000 2.397 12 L HA 0.305 4.645 4.340 0.000 0.000 0.266 12 L C 0.577 177.394 176.870 -0.088 0.000 1.040 12 L CA -0.272 54.575 54.840 0.011 0.000 0.800 12 L CB 1.737 43.775 42.059 -0.034 0.000 1.324 12 L HN 0.556 nan 8.230 nan 0.000 0.469 13 S N -0.093 115.524 115.700 -0.139 0.000 2.580 13 S HA 0.187 4.657 4.470 0.000 0.000 0.266 13 S C -0.362 174.014 174.600 -0.372 0.000 1.354 13 S CA 0.347 58.457 58.200 -0.150 0.000 1.008 13 S CB -0.018 63.121 63.200 -0.101 0.000 0.898 13 S HN 0.365 nan 8.310 nan 0.000 0.555 14 F N 2.238 122.173 119.950 -0.025 0.000 2.457 14 F HA 0.328 4.855 4.527 0.000 0.000 0.384 14 F C -1.180 174.589 175.800 -0.052 0.000 1.464 14 F CA -0.572 57.408 58.000 -0.032 0.000 1.060 14 F CB 0.471 39.451 39.000 -0.034 0.000 1.699 14 F HN 0.279 nan 8.300 nan 0.000 0.497 15 L N 0.887 122.155 121.223 0.074 0.000 2.319 15 L HA 0.687 5.027 4.340 0.000 0.000 0.267 15 L C -0.372 176.508 176.870 0.017 0.000 1.011 15 L CA -0.702 54.149 54.840 0.018 0.000 0.818 15 L CB 1.919 43.959 42.059 -0.032 0.000 1.316 15 L HN 0.053 nan 8.230 nan 0.000 0.432 19 D N 0.591 121.005 120.400 0.023 0.000 2.097 19 D HA 0.154 4.794 4.640 0.000 0.000 0.197 19 D C 1.343 177.657 176.300 0.025 0.000 0.984 19 D CA 2.067 56.079 54.000 0.019 0.000 0.826 19 D CB -0.168 40.644 40.800 0.019 0.000 0.973 19 D HN 0.841 nan 8.370 nan 0.000 0.460 20 G N -0.414 108.409 108.800 0.039 0.000 2.358 20 G HA2 0.436 4.396 3.960 0.000 0.000 0.273 20 G HA3 0.436 4.396 3.960 0.000 0.000 0.273 20 G C -0.451 174.486 174.900 0.062 0.000 1.215 20 G CA -0.136 44.996 45.100 0.053 0.000 0.910 20 G HN 0.079 nan 8.290 nan 0.000 0.467 21 S N -0.203 115.535 115.700 0.063 0.000 2.552 21 S HA 0.901 5.371 4.470 0.000 0.000 0.272 21 S C -0.201 174.449 174.600 0.083 0.000 1.150 21 S CA 0.037 58.277 58.200 0.066 0.000 0.849 21 S CB 1.798 65.011 63.200 0.021 0.000 1.113 21 S HN 2.123 nan 8.310 nan 0.000 0.458 22 A N -0.187 122.696 122.820 0.105 0.000 2.306 22 A HA 0.663 4.983 4.320 0.000 0.000 0.289 22 A C -1.814 175.872 177.584 0.170 0.000 0.993 22 A CA -0.232 51.878 52.037 0.122 0.000 0.548 22 A CB -0.205 18.896 19.000 0.168 0.000 1.524 22 A HN 1.898 nan 8.150 nan 0.000 0.627 23 C N -0.387 119.011 119.300 0.165 0.000 2.620 23 C HA 0.648 5.109 4.460 0.000 0.000 0.356 23 C C -0.972 174.112 174.990 0.157 0.000 1.082 23 C CA -0.520 58.629 59.018 0.219 0.000 1.293 23 C CB -0.116 27.746 27.740 0.204 0.000 1.836 23 C HN 1.365 nan 8.230 nan 0.000 0.453 24 F N 5.499 125.413 119.950 -0.060 0.000 2.660 24 F HA 0.353 4.880 4.527 0.000 0.000 0.342 24 F C 1.099 176.826 175.800 -0.121 0.000 1.195 24 F CA -0.020 57.851 58.000 -0.216 0.000 1.300 24 F CB 0.080 38.920 39.000 -0.266 0.000 1.616 24 F HN 0.680 nan 8.300 nan 0.000 0.592 25 S N 3.459 119.047 115.700 -0.186 0.000 3.455 25 S HA 0.223 4.693 4.470 0.000 0.000 0.288 25 S C -0.220 174.162 174.600 -0.363 0.000 1.231 25 S CA -0.378 57.702 58.200 -0.200 0.000 1.031 25 S CB -0.857 62.310 63.200 -0.055 0.000 1.570 25 S HN 0.707 nan 8.310 nan 0.000 0.519 26 Q N 2.035 121.487 119.800 -0.580 0.000 2.359 26 Q HA 0.663 5.003 4.340 0.000 0.000 0.274 26 Q C 0.197 175.962 176.000 -0.391 0.000 1.074 26 Q CA -0.224 55.231 55.803 -0.580 0.000 0.810 26 Q CB 1.057 29.200 28.738 -0.991 0.000 1.342 26 Q HN 0.483 nan 8.270 nan 0.000 0.427 27 G N 1.282 109.923 108.800 -0.266 0.000 2.314 27 G HA2 0.076 4.036 3.960 0.000 0.000 0.292 27 G HA3 0.076 4.036 3.960 0.000 0.000 0.292 27 G C 0.831 175.650 174.900 -0.136 0.000 1.059 27 G CA 0.690 45.682 45.100 -0.179 0.000 0.982 27 G HN 2.193 nan 8.290 nan 0.000 0.505 28 A N -1.896 120.854 122.820 -0.118 0.000 3.408 28 A HA -0.103 4.217 4.320 0.000 0.000 0.269 28 A C 1.683 179.215 177.584 -0.086 0.000 1.124 28 A CA 2.806 54.791 52.037 -0.085 0.000 0.999 28 A CB -2.110 16.850 19.000 -0.067 0.000 1.067 28 A HN 2.547 nan 8.150 nan 0.000 0.815 29 T N -1.583 112.902 114.554 -0.114 0.000 3.444 29 T HA 0.458 4.808 4.350 0.000 0.000 0.265 29 T C 0.085 174.710 174.700 -0.125 0.000 1.537 29 T CA 0.115 62.151 62.100 -0.106 0.000 1.530 29 T CB -0.858 67.951 68.868 -0.098 0.000 0.958 29 T HN 1.519 nan 8.240 nan 0.000 0.684 30 C N 2.828 122.068 119.300 -0.100 0.000 2.667 30 C HA 0.723 5.183 4.460 0.000 0.000 0.392 30 C C 0.728 175.707 174.990 -0.019 0.000 1.332 30 C CA -1.745 57.226 59.018 -0.078 0.000 1.594 30 C CB -2.304 25.418 27.740 -0.029 0.000 2.345 30 C HN 0.891 nan 8.230 nan 0.000 0.594 31 I N 2.583 123.143 120.570 -0.016 0.000 2.846 31 I HA 0.874 5.044 4.170 0.000 0.000 0.307 31 I C -0.503 175.692 176.117 0.130 0.000 1.053 31 I CA -1.102 60.181 61.300 -0.030 0.000 1.050 31 I CB 1.827 39.749 38.000 -0.131 0.000 1.239 31 I HN 0.894 nan 8.210 nan 0.000 0.439 32 W N 3.747 125.159 121.300 0.187 0.000 2.689 32 W HA 0.896 5.556 4.660 0.000 0.000 0.340 32 W C -1.233 175.376 176.519 0.150 0.000 1.060 32 W CA -1.047 56.389 57.345 0.152 0.000 1.218 32 W CB 1.024 30.557 29.460 0.122 0.000 1.410 32 W HN 0.816 nan 8.180 nan 0.000 0.528 33 A N 2.302 125.390 122.820 0.447 0.000 2.483 33 A HA 0.945 5.265 4.320 0.000 0.000 0.286 33 A C -0.642 177.143 177.584 0.335 0.000 1.207 33 A CA -0.530 51.700 52.037 0.322 0.000 0.764 33 A CB 1.581 20.673 19.000 0.154 0.000 1.341 33 A HN 1.134 nan 8.150 nan 0.000 0.428 34 S N -1.995 113.851 115.700 0.244 0.000 2.633 34 S HA 0.636 5.106 4.470 0.000 0.000 0.271 34 S C -0.850 173.831 174.600 0.136 0.000 1.112 34 S CA -0.167 58.141 58.200 0.179 0.000 0.828 34 S CB 0.573 63.882 63.200 0.182 0.000 1.086 34 S HN 2.395 nan 8.310 nan 0.000 0.461 74 H N 2.704 121.747 119.070 -0.044 0.000 2.460 74 H HA -0.012 4.544 4.556 -0.000 0.000 0.297 74 H C 1.909 177.195 175.328 -0.069 0.000 1.103 74 H CA 1.922 57.938 56.048 -0.053 0.000 1.292 74 H CB -1.109 28.628 29.762 -0.041 0.000 1.376 74 H HN 0.627 nan 8.280 nan 0.000 0.531 75 S N -0.205 115.250 115.700 -0.408 0.000 2.414 75 S HA -0.106 4.364 4.470 0.000 0.000 0.227 75 S C 2.204 176.681 174.600 -0.205 0.000 1.022 75 S CA 1.177 59.214 58.200 -0.273 0.000 0.958 75 S CB -0.576 62.445 63.200 -0.298 0.000 0.797 75 S HN 0.445 nan 8.310 nan 0.000 0.493 76 T N 1.259 115.707 114.554 -0.177 0.000 2.942 76 T HA 0.254 4.604 4.350 0.000 0.000 0.265 76 T C 0.598 175.155 174.700 -0.238 0.000 1.062 76 T CA 0.214 62.229 62.100 -0.142 0.000 1.139 76 T CB -0.408 68.424 68.868 -0.059 0.000 0.883 76 T HN 0.287 nan 8.240 nan 0.000 0.468 77 L N 1.101 122.203 121.223 -0.202 0.000 2.334 77 L HA 0.527 4.867 4.340 0.000 0.000 0.277 77 L C 0.655 177.346 176.870 -0.298 0.000 1.075 77 L CA 0.286 55.003 54.840 -0.205 0.000 0.804 77 L CB 1.446 43.449 42.059 -0.094 0.000 1.174 77 L HN 0.102 nan 8.230 nan 0.000 0.438 78 S N 3.902 119.402 115.700 -0.334 0.000 3.952 78 S HA 0.219 4.689 4.470 0.000 0.000 0.211 78 S C 0.124 174.639 174.600 -0.142 0.000 1.098 78 S CA -0.113 57.913 58.200 -0.290 0.000 0.954 78 S CB 0.194 63.100 63.200 -0.489 0.000 1.222 78 S HN 0.812 nan 8.310 nan 0.000 0.585 79 N N 0.407 119.046 118.700 -0.102 0.000 2.480 79 N HA 0.643 5.383 4.740 0.000 0.000 0.289 79 N C -1.059 174.442 175.510 -0.015 0.000 1.073 79 N CA -0.181 52.845 53.050 -0.041 0.000 0.885 79 N CB 1.741 40.215 38.487 -0.022 0.000 1.421 79 N HN 0.483 nan 8.380 nan 0.000 0.503 80 A N 2.338 125.149 122.820 -0.014 0.000 2.282 80 A HA 0.629 4.949 4.320 0.000 0.000 0.319 80 A C -0.113 177.473 177.584 0.003 0.000 1.121 80 A CA -0.631 51.405 52.037 -0.002 0.000 0.836 80 A CB 0.225 19.222 19.000 -0.005 0.000 1.146 80 A HN 0.704 nan 8.150 nan 0.000 0.494 81 I N 1.009 121.584 120.570 0.008 0.000 2.634 81 I HA 0.398 4.568 4.170 0.000 0.000 0.284 81 I C -0.002 176.128 176.117 0.021 0.000 1.124 81 I CA -0.556 60.752 61.300 0.013 0.000 1.417 81 I CB -0.080 37.928 38.000 0.013 0.000 1.396 81 I HN 0.622 nan 8.210 nan 0.000 0.571 82 N N 5.019 123.734 118.700 0.025 0.000 2.859 82 N HA 0.382 5.122 4.740 0.000 0.000 0.250 82 N C -1.386 174.139 175.510 0.024 0.000 1.341 82 N CA -0.907 52.155 53.050 0.019 0.000 0.881 82 N CB 1.709 40.207 38.487 0.018 0.000 1.516 82 N HN 0.814 nan 8.380 nan 0.000 0.503 95 V N 1.126 121.057 119.914 0.028 0.000 3.078 95 V HA 0.811 4.931 4.120 0.000 0.000 0.311 95 V C -0.746 175.274 176.094 -0.123 0.000 1.138 95 V CA -1.089 61.203 62.300 -0.014 0.000 1.007 95 V CB 2.328 34.138 31.823 -0.022 0.000 1.045 95 V HN 0.806 nan 8.190 nan 0.000 0.432 96 H N 0.622 119.409 119.070 -0.471 0.000 2.690 96 H HA 0.759 5.315 4.556 0.000 0.000 0.368 96 H C -0.195 174.747 175.328 -0.644 0.000 1.150 96 H CA -0.115 55.499 56.048 -0.724 0.000 1.174 96 H CB 2.166 31.013 29.762 -1.524 0.000 1.684 96 H HN 0.892 nan 8.280 nan 0.000 0.538 97 G N 4.480 112.540 108.800 -1.232 0.000 2.588 97 G HA2 0.304 4.265 3.960 0.000 0.000 0.312 97 G HA3 0.304 4.265 3.960 0.000 0.000 0.312 97 G C 0.857 175.159 174.900 -0.997 0.000 1.257 97 G CA -0.426 44.161 45.100 -0.855 0.000 0.994 97 G HN 0.933 nan 8.290 nan 0.000 0.498 98 I N -0.115 120.109 120.570 -0.576 0.000 2.617 98 I HA 0.237 4.407 4.170 0.000 0.000 0.256 98 I C 0.387 176.468 176.117 -0.060 0.000 1.167 98 I CA 0.700 61.967 61.300 -0.055 0.000 1.469 98 I CB 0.339 38.501 38.000 0.269 0.000 1.098 98 I HN 0.413 nan 8.210 nan 0.000 0.436 99 Q N 1.081 120.818 119.800 -0.105 0.000 2.403 99 Q HA 0.234 4.574 4.340 0.000 0.000 0.267 99 Q C -2.038 173.909 176.000 -0.088 0.000 0.991 99 Q CA -0.699 55.061 55.803 -0.071 0.000 0.906 99 Q CB 2.084 30.804 28.738 -0.029 0.000 1.422 99 Q HN 0.348 nan 8.270 nan 0.000 0.400 100 D N 1.894 122.248 120.400 -0.077 0.000 2.629 100 D HA 0.420 5.060 4.640 0.000 0.000 0.250 100 D C -1.159 175.106 176.300 -0.058 0.000 1.126 100 D CA -0.152 53.803 54.000 -0.074 0.000 0.852 100 D CB 1.577 42.328 40.800 -0.080 0.000 1.335 100 D HN 0.597 nan 8.370 nan 0.000 0.518 101 D N 1.992 122.358 120.400 -0.057 0.000 2.672 101 D HA 0.372 5.012 4.640 0.000 0.000 0.287 101 D C 0.273 176.542 176.300 -0.052 0.000 1.559 101 D CA -0.194 53.777 54.000 -0.049 0.000 0.796 101 D CB 0.988 41.762 40.800 -0.044 0.000 1.181 101 D HN 0.422 nan 8.370 nan 0.000 0.458 102 G N -0.893 107.874 108.800 -0.056 0.000 3.159 102 G HA2 0.262 4.222 3.960 0.000 0.000 0.150 102 G HA3 0.262 4.222 3.960 0.000 0.000 0.150 102 G C -0.773 174.096 174.900 -0.052 0.000 1.193 102 G CA -0.441 44.626 45.100 -0.055 0.000 1.177 102 G HN -0.016 nan 8.290 nan 0.000 0.635 103 S N 0.900 116.572 115.700 -0.046 0.000 2.546 103 S HA 0.096 4.566 4.470 0.000 0.000 0.290 103 S C 1.409 175.988 174.600 -0.035 0.000 1.262 103 S CA 0.086 58.266 58.200 -0.034 0.000 1.083 103 S CB 0.949 64.143 63.200 -0.011 0.000 0.859 103 S HN 0.499 nan 8.310 nan 0.000 0.495 104 M N 5.228 124.802 119.600 -0.043 0.000 2.059 104 M HA 0.010 4.490 4.480 0.000 0.000 0.259 104 M C 1.820 178.097 176.300 -0.039 0.000 1.072 104 M CA 2.366 57.637 55.300 -0.048 0.000 1.117 104 M CB -0.908 31.659 32.600 -0.056 0.000 1.320 104 M HN 0.697 nan 8.290 nan 0.000 0.408 105 G N -1.633 107.147 108.800 -0.032 0.000 2.556 105 G HA2 0.194 4.154 3.960 0.000 0.000 0.209 105 G HA3 0.194 4.154 3.960 0.000 0.000 0.209 105 G C 1.543 176.454 174.900 0.019 0.000 1.159 105 G CA 0.560 45.647 45.100 -0.021 0.000 0.828 105 G HN 0.669 nan 8.290 nan 0.000 0.553 106 A N 0.467 123.305 122.820 0.030 0.000 1.929 106 A HA -0.139 4.181 4.320 0.000 0.000 0.221 106 A C 2.571 180.243 177.584 0.147 0.000 1.211 106 A CA 2.527 54.608 52.037 0.073 0.000 0.657 106 A CB -0.909 18.126 19.000 0.058 0.000 0.827 106 A HN 0.333 nan 8.150 nan 0.000 0.462 107 V N -0.922 119.088 119.914 0.159 0.000 2.346 107 V HA -0.068 4.052 4.120 0.000 0.000 0.244 107 V C 2.864 179.070 176.094 0.187 0.000 1.037 107 V CA 1.674 64.159 62.300 0.309 0.000 1.029 107 V CB -1.011 30.901 31.823 0.147 0.000 0.663 107 V HN 0.633 nan 8.190 nan 0.000 0.454 108 A N -1.148 121.710 122.820 0.064 0.000 2.248 108 A HA -0.003 4.317 4.320 0.000 0.000 0.210 108 A C 1.865 179.453 177.584 0.006 0.000 1.174 108 A CA 1.274 53.316 52.037 0.008 0.000 0.750 108 A CB -0.346 18.633 19.000 -0.035 0.000 0.780 108 A HN 0.474 nan 8.150 nan 0.000 0.478 109 I N -1.058 119.526 120.570 0.022 0.000 3.443 109 I HA 0.055 4.225 4.170 0.000 0.000 0.277 109 I C 1.560 177.702 176.117 0.041 0.000 1.169 109 I CA 0.497 61.831 61.300 0.055 0.000 1.419 109 I CB -0.336 37.713 38.000 0.081 0.000 1.331 109 I HN 0.106 nan 8.210 nan 0.000 0.458 110 N N 1.238 119.887 118.700 -0.084 0.000 2.104 110 N HA -0.131 4.609 4.740 0.000 0.000 0.190 110 N C 1.954 177.135 175.510 -0.549 0.000 1.024 110 N CA 1.592 54.456 53.050 -0.311 0.000 0.853 110 N CB -0.944 37.170 38.487 -0.622 0.000 1.008 110 N HN 0.414 nan 8.380 nan 0.000 0.424 111 G N 0.062 108.496 108.800 -0.610 0.000 2.479 111 G HA2 -0.128 3.832 3.960 0.000 0.000 0.220 111 G HA3 -0.128 3.832 3.960 0.000 0.000 0.220 111 G C 1.482 176.337 174.900 -0.074 0.000 1.115 111 G CA 0.980 45.875 45.100 -0.342 0.000 0.757 111 G HN 0.480 nan 8.290 nan 0.000 0.560 112 A N -0.708 122.106 122.820 -0.010 0.000 2.021 112 A HA 0.098 4.418 4.320 0.000 0.000 0.216 112 A C 2.419 180.072 177.584 0.115 0.000 1.163 112 A CA 1.383 53.474 52.037 0.090 0.000 0.676 112 A CB -0.772 18.313 19.000 0.142 0.000 0.818 112 A HN 0.446 nan 8.150 nan 0.000 0.453 113 C N -1.578 117.743 119.300 0.035 0.000 2.543 113 C HA 0.050 4.510 4.460 0.000 0.000 0.281 113 C C 2.281 177.209 174.990 -0.102 0.000 1.276 113 C CA 0.958 59.890 59.018 -0.144 0.000 1.700 113 C CB -1.491 25.974 27.740 -0.459 0.000 2.093 113 C HN 0.574 nan 8.230 nan 0.000 0.488 114 F N 2.166 121.919 119.950 -0.327 0.000 2.039 114 F HA -0.249 4.278 4.527 0.000 0.000 0.296 114 F C 2.672 178.405 175.800 -0.111 0.000 1.119 114 F CA 2.517 60.365 58.000 -0.253 0.000 1.211 114 F CB -1.363 37.514 39.000 -0.206 0.000 0.956 114 F HN 0.342 nan 8.300 nan 0.000 0.496 115 A N -0.175 122.740 122.820 0.159 0.000 1.896 115 A HA -0.236 4.084 4.320 0.000 0.000 0.220 115 A C 2.127 179.749 177.584 0.063 0.000 1.206 115 A CA 2.202 54.304 52.037 0.108 0.000 0.647 115 A CB -0.978 18.090 19.000 0.113 0.000 0.828 115 A HN 0.345 nan 8.150 nan 0.000 0.455 116 L N -0.800 120.456 121.223 0.055 0.000 2.209 116 L HA 0.023 4.363 4.340 0.000 0.000 0.207 116 L C 2.438 179.322 176.870 0.025 0.000 1.094 116 L CA 0.901 55.771 54.840 0.049 0.000 0.790 116 L CB -1.374 40.732 42.059 0.079 0.000 0.932 116 L HN 0.496 nan 8.230 nan 0.000 0.447 117 L N 0.741 121.956 121.223 -0.015 0.000 2.012 117 L HA -0.185 4.155 4.340 0.000 0.000 0.210 117 L C 0.633 177.497 176.870 -0.010 0.000 1.073 117 L CA 1.870 56.700 54.840 -0.017 0.000 0.748 117 L CB -0.619 41.381 42.059 -0.099 0.000 0.891 117 L HN 0.299 nan 8.230 nan 0.000 0.431 118 D N 0.949 121.328 120.400 -0.035 0.000 2.801 118 D HA 0.040 4.680 4.640 0.000 0.000 0.232 118 D C 0.152 176.451 176.300 -0.002 0.000 1.128 118 D CA 0.194 54.180 54.000 -0.025 0.000 1.003 118 D CB -0.968 39.818 40.800 -0.023 0.000 1.110 118 D HN 0.437 nan 8.370 nan 0.000 0.477 119 N N 1.131 119.835 118.700 0.007 0.000 2.704 119 N HA 0.137 4.877 4.740 0.000 0.000 0.226 119 N C 0.781 176.303 175.510 0.019 0.000 1.368 119 N CA 0.251 53.310 53.050 0.015 0.000 1.385 119 N CB -0.111 38.392 38.487 0.026 0.000 1.500 119 N HN 0.317 nan 8.380 nan 0.000 0.580 120 G N 1.021 109.830 108.800 0.015 0.000 2.412 120 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 120 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 120 G C 0.300 175.217 174.900 0.028 0.000 1.038 120 G CA 0.580 45.691 45.100 0.018 0.000 0.628 120 G HN 0.339 nan 8.290 nan 0.000 0.531 121 M N 2.027 121.648 119.600 0.035 0.000 2.217 121 M HA 0.282 4.762 4.480 0.000 0.000 0.352 121 M C -1.591 174.744 176.300 0.059 0.000 1.376 121 M CA -1.840 53.487 55.300 0.045 0.000 1.107 121 M CB 0.044 32.675 32.600 0.051 0.000 1.723 121 M HN -0.002 nan 8.290 nan 0.000 0.461 122 P HA -0.044 nan 4.420 nan 0.000 0.272 122 P C 0.098 177.477 177.300 0.132 0.000 1.243 122 P CA 0.070 63.224 63.100 0.090 0.000 0.803 122 P CB 0.379 32.120 31.700 0.068 0.000 0.974 123 F N -0.084 119.864 119.950 -0.005 0.000 2.653 123 F HA 0.114 4.642 4.527 0.000 0.000 0.304 123 F C 1.706 177.500 175.800 -0.009 0.000 1.092 123 F CA -0.097 57.897 58.000 -0.009 0.000 1.279 123 F CB -0.077 38.912 39.000 -0.018 0.000 1.044 123 F HN 0.305 nan 8.300 nan 0.000 0.564 124 E N -0.959 119.262 120.200 0.034 0.000 2.268 124 E HA -0.146 4.204 4.350 0.000 0.000 0.195 124 E C 1.231 177.769 176.600 -0.103 0.000 0.995 124 E CA 1.571 57.961 56.400 -0.016 0.000 0.836 124 E CB -0.622 29.091 29.700 0.022 0.000 0.763 124 E HN 0.375 nan 8.360 nan 0.000 0.491 125 T N -0.184 114.313 114.554 -0.095 0.000 3.206 125 T HA 0.238 4.588 4.350 0.000 0.000 0.253 125 T C 0.775 175.518 174.700 0.071 0.000 1.042 125 T CA -0.047 62.055 62.100 0.003 0.000 0.931 125 T CB -0.369 68.557 68.868 0.096 0.000 1.029 125 T HN 0.222 nan 8.240 nan 0.000 0.564 126 V N 0.652 120.392 119.914 -0.288 0.000 2.999 126 V HA 0.586 4.706 4.120 0.000 0.000 0.307 126 V C -0.368 175.692 176.094 -0.058 0.000 1.084 126 V CA -1.027 61.001 62.300 -0.453 0.000 1.155 126 V CB -0.557 30.683 31.823 -0.973 0.000 0.975 126 V HN 0.440 nan 8.190 nan 0.000 0.490 127 F N 0.537 120.498 119.950 0.017 0.000 2.643 127 F HA 0.732 5.259 4.527 0.000 0.000 0.314 127 F C 0.911 176.863 175.800 0.253 0.000 1.096 127 F CA -0.902 57.186 58.000 0.147 0.000 0.953 127 F CB 0.556 39.600 39.000 0.074 0.000 1.345 127 F HN 0.608 nan 8.300 nan 0.000 0.468 128 C N 0.625 120.113 119.300 0.314 0.000 3.937 128 C HA 0.493 4.953 4.460 0.000 0.000 0.293 128 C C 1.266 176.301 174.990 0.074 0.000 1.297 128 C CA 1.245 60.217 59.018 -0.077 0.000 1.770 128 C CB -0.475 27.106 27.740 -0.266 0.000 2.159 128 C HN 1.008 nan 8.230 nan 0.000 0.490 129 G N 0.315 109.185 108.800 0.117 0.000 2.644 129 G HA2 0.503 4.463 3.960 0.000 0.000 0.300 129 G HA3 0.503 4.463 3.960 0.000 0.000 0.300 129 G C -0.612 174.339 174.900 0.085 0.000 1.395 129 G CA 0.052 45.222 45.100 0.116 0.000 0.964 129 G HN 0.686 nan 8.290 nan 0.000 0.511 130 V N 2.764 122.722 119.914 0.072 0.000 2.963 130 V HA 0.717 4.837 4.120 0.000 0.000 0.306 130 V C 0.048 176.201 176.094 0.099 0.000 1.077 130 V CA -0.350 61.994 62.300 0.074 0.000 1.124 130 V CB 1.092 32.952 31.823 0.062 0.000 0.987 130 V HN 0.986 nan 8.190 nan 0.000 0.487 131 L N 5.500 126.749 121.223 0.043 0.000 2.346 131 L HA 0.766 5.106 4.340 0.000 0.000 0.276 131 L C -0.685 176.183 176.870 -0.004 0.000 1.006 131 L CA -0.578 54.256 54.840 -0.010 0.000 0.817 131 L CB 1.692 43.725 42.059 -0.044 0.000 1.272 131 L HN 0.881 nan 8.230 nan 0.000 0.421 132 I N 5.984 126.533 120.570 -0.034 0.000 2.439 132 I HA 0.433 4.603 4.170 0.000 0.000 0.285 132 I C -1.052 175.014 176.117 -0.086 0.000 1.021 132 I CA -0.743 60.546 61.300 -0.018 0.000 1.091 132 I CB 2.019 40.069 38.000 0.083 0.000 1.242 132 I HN 0.689 nan 8.210 nan 0.000 0.439 133 V N 5.983 125.843 119.914 -0.090 0.000 2.348 133 V HA 0.540 4.660 4.120 0.000 0.000 0.270 133 V C 0.428 176.435 176.094 -0.146 0.000 1.037 133 V CA -0.759 61.463 62.300 -0.129 0.000 0.872 133 V CB 0.895 32.649 31.823 -0.115 0.000 1.002 133 V HN 0.823 nan 8.190 nan 0.000 0.464 134 R N 3.843 124.219 120.500 -0.207 0.000 2.296 134 R HA 0.521 4.862 4.340 0.000 0.000 0.323 134 R C -1.211 174.900 176.300 -0.316 0.000 1.067 134 R CA -0.112 55.835 56.100 -0.255 0.000 0.946 134 R CB 1.116 31.213 30.300 -0.339 0.000 0.991 134 R HN 0.733 nan 8.270 nan 0.000 0.448 135 V N 6.328 126.114 119.914 -0.214 0.000 2.540 135 V HA 0.217 4.337 4.120 0.000 0.000 0.302 135 V C 0.176 176.201 176.094 -0.115 0.000 1.035 135 V CA -0.773 61.423 62.300 -0.173 0.000 0.873 135 V CB 1.661 33.422 31.823 -0.103 0.000 0.992 135 V HN 0.888 nan 8.190 nan 0.000 0.428 136 K N 2.848 123.201 120.400 -0.079 0.000 1.721 136 K HA -0.248 4.072 4.320 0.000 0.000 0.121 136 K C 0.023 176.663 176.600 0.067 0.000 1.152 136 K CA 2.184 58.489 56.287 0.030 0.000 0.360 136 K CB -1.217 31.300 32.500 0.030 0.000 0.626 136 K HN 0.903 nan 8.250 nan 0.000 0.878 137 D N 1.467 121.908 120.400 0.067 0.000 2.294 137 D HA 0.467 5.107 4.640 0.000 0.000 0.250 137 D C 0.320 176.646 176.300 0.042 0.000 1.058 137 D CA -0.183 53.866 54.000 0.083 0.000 0.950 137 D CB 0.806 41.650 40.800 0.074 0.000 1.158 137 D HN 0.350 nan 8.370 nan 0.000 0.453 138 E N -0.811 119.421 120.200 0.054 0.000 3.931 138 E HA -0.186 4.164 4.350 0.000 0.000 0.221 138 E C -1.064 175.538 176.600 0.004 0.000 1.488 138 E CA 0.501 56.921 56.400 0.033 0.000 2.372 138 E CB -0.288 29.427 29.700 0.025 0.000 2.116 138 E HN 0.305 nan 8.360 nan 0.000 0.464 139 L N 1.342 122.563 121.223 -0.002 0.000 2.476 139 L HA 0.485 4.825 4.340 0.000 0.000 0.269 139 L C -1.181 175.677 176.870 -0.019 0.000 0.965 139 L CA -0.712 54.117 54.840 -0.019 0.000 0.845 139 L CB 1.394 43.451 42.059 -0.004 0.000 1.259 139 L HN 0.687 nan 8.230 nan 0.000 0.403 140 I N 5.605 126.155 120.570 -0.033 0.000 2.440 140 I HA 0.398 4.568 4.170 0.000 0.000 0.294 140 I C -0.742 175.357 176.117 -0.029 0.000 0.995 140 I CA -0.453 60.829 61.300 -0.030 0.000 1.306 140 I CB 1.625 39.604 38.000 -0.036 0.000 1.407 140 I HN 0.583 nan 8.210 nan 0.000 0.501 141 I N 5.905 126.462 120.570 -0.022 0.000 2.392 141 I HA 0.319 4.489 4.170 0.000 0.000 0.295 141 I C -0.123 175.979 176.117 -0.025 0.000 0.985 141 I CA -0.370 60.920 61.300 -0.017 0.000 1.221 141 I CB 1.217 39.210 38.000 -0.012 0.000 1.366 141 I HN 0.747 nan 8.210 nan 0.000 0.467 142 D N 4.528 124.913 120.400 -0.024 0.000 10.807 142 D HA -0.112 4.528 4.640 0.000 0.000 0.359 142 D C -2.807 173.469 176.300 -0.041 0.000 3.110 142 D CA 0.077 54.058 54.000 -0.032 0.000 2.589 142 D CB 0.117 40.895 40.800 -0.035 0.000 1.188 142 D HN 0.290 nan 8.370 nan 0.000 0.949 143 P HA 0.668 nan 4.420 nan 0.000 0.310 143 P C -1.017 176.255 177.300 -0.048 0.000 1.292 143 P CA -0.026 63.045 63.100 -0.049 0.000 0.861 143 P CB 2.129 33.797 31.700 -0.053 0.000 1.337 144 T N -2.078 112.448 114.554 -0.046 0.000 2.637 144 T HA 0.424 4.774 4.350 0.000 0.000 0.266 144 T C 0.871 175.547 174.700 -0.040 0.000 1.251 144 T CA 0.222 62.296 62.100 -0.043 0.000 1.131 144 T CB -0.689 68.155 68.868 -0.039 0.000 1.841 144 T HN 0.199 nan 8.240 nan 0.000 0.437 145 A N 0.557 123.356 122.820 -0.035 0.000 2.168 145 A HA 0.062 4.382 4.320 0.000 0.000 0.215 145 A C 1.543 179.109 177.584 -0.031 0.000 1.152 145 A CA 0.815 52.834 52.037 -0.031 0.000 0.716 145 A CB -0.471 18.513 19.000 -0.026 0.000 0.794 145 A HN 0.465 nan 8.150 nan 0.000 0.465 146 K N 0.321 120.701 120.400 -0.033 0.000 2.522 146 K HA -0.025 4.295 4.320 0.000 0.000 0.194 146 K C 1.325 177.900 176.600 -0.042 0.000 1.026 146 K CA 0.570 56.837 56.287 -0.034 0.000 1.119 146 K CB -0.162 32.318 32.500 -0.033 0.000 0.856 146 K HN 0.780 nan 8.250 nan 0.000 0.513 147 Q N 1.354 121.127 119.800 -0.044 0.000 2.259 147 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 147 Q C 1.349 177.317 176.000 -0.054 0.000 0.938 147 Q CA 0.554 56.325 55.803 -0.054 0.000 0.872 147 Q CB 0.321 29.026 28.738 -0.054 0.000 0.971 147 Q HN 0.314 nan 8.270 nan 0.000 0.494 148 E N 0.397 120.572 120.200 -0.042 0.000 2.118 148 E HA -0.162 4.188 4.350 0.000 0.000 0.195 148 E C 1.317 177.896 176.600 -0.036 0.000 0.992 148 E CA 0.935 57.313 56.400 -0.037 0.000 0.804 148 E CB -0.044 29.640 29.700 -0.026 0.000 0.741 148 E HN 0.405 nan 8.360 nan 0.000 0.458 149 A N 0.879 123.678 122.820 -0.035 0.000 2.250 149 A HA 0.170 4.490 4.320 0.000 0.000 0.208 149 A C 1.983 179.532 177.584 -0.058 0.000 1.254 149 A CA 0.761 52.779 52.037 -0.033 0.000 0.858 149 A CB -0.464 18.521 19.000 -0.025 0.000 0.820 149 A HN 0.258 nan 8.150 nan 0.000 0.484 150 A N 0.004 122.779 122.820 -0.077 0.000 2.076 150 A HA -0.004 4.316 4.320 0.000 0.000 0.220 150 A C 2.109 179.593 177.584 -0.168 0.000 1.160 150 A CA 1.963 53.928 52.037 -0.120 0.000 0.653 150 A CB -0.807 18.120 19.000 -0.121 0.000 0.801 150 A HN 1.809 nan 8.150 nan 0.000 0.455 151 S N -2.506 113.123 115.700 -0.118 0.000 4.159 151 S HA -0.363 4.107 4.470 0.000 0.000 0.538 151 S C 0.776 175.213 174.600 -0.272 0.000 1.709 151 S CA 2.810 60.934 58.200 -0.126 0.000 4.084 151 S CB -1.909 61.223 63.200 -0.113 0.000 1.097 151 S HN 2.331 nan 8.310 nan 0.000 0.454 152 T N 0.763 115.022 114.554 -0.493 0.000 3.999 152 T HA 0.564 4.914 4.350 0.000 0.000 0.257 152 T C -0.110 174.085 174.700 -0.842 0.000 0.606 152 T CA 1.014 62.735 62.100 -0.631 0.000 0.973 152 T CB -0.131 68.305 68.868 -0.720 0.000 1.182 152 T HN 2.864 nan 8.240 nan 0.000 0.494 153 G N 3.606 112.094 108.800 -0.520 0.000 3.225 153 G HA2 0.371 4.331 3.960 0.000 0.000 0.686 153 G HA3 0.371 4.331 3.960 0.000 0.000 0.686 153 G C -0.263 174.483 174.900 -0.258 0.000 1.105 153 G CA -0.167 44.728 45.100 -0.341 0.000 0.831 153 G HN 1.309 nan 8.290 nan 0.000 0.578 154 R N -1.024 119.351 120.500 -0.208 0.000 3.493 154 R HA -0.151 4.189 4.340 0.000 0.000 0.297 154 R C -0.077 176.092 176.300 -0.219 0.000 1.145 154 R CA 0.954 56.945 56.100 -0.182 0.000 0.792 154 R CB -1.847 28.361 30.300 -0.153 0.000 1.368 154 R HN 1.948 nan 8.270 nan 0.000 0.454 155 V N 2.997 122.747 119.914 -0.274 0.000 2.318 155 V HA 0.413 4.533 4.120 0.000 0.000 0.271 155 V C 0.085 175.833 176.094 -0.577 0.000 1.030 155 V CA -0.648 61.389 62.300 -0.437 0.000 0.844 155 V CB 1.106 32.638 31.823 -0.485 0.000 1.015 155 V HN 0.177 nan 8.190 nan 0.000 0.460 156 L N 7.830 128.755 121.223 -0.497 0.000 2.502 156 L HA 0.491 4.831 4.340 0.000 0.000 0.247 156 L C -0.323 176.391 176.870 -0.260 0.000 1.180 156 L CA -0.488 54.157 54.840 -0.325 0.000 0.956 156 L CB -0.417 41.548 42.059 -0.157 0.000 1.282 156 L HN 0.475 nan 8.230 nan 0.000 0.470 157 F N -0.104 119.845 119.950 -0.003 0.000 2.612 157 F HA 0.015 4.542 4.527 -0.000 0.000 0.389 157 F C 1.597 177.408 175.800 0.018 0.000 1.055 157 F CA 0.257 58.265 58.000 0.014 0.000 1.232 157 F CB -0.146 38.875 39.000 0.035 0.000 1.044 157 F HN 0.341 nan 8.300 nan 0.000 0.560 158 S N 2.078 117.875 115.700 0.161 0.000 2.859 158 S HA 0.133 4.603 4.470 0.000 0.000 0.245 158 S C 0.736 175.431 174.600 0.159 0.000 1.008 158 S CA -0.385 57.883 58.200 0.113 0.000 1.089 158 S CB -1.086 62.126 63.200 0.020 0.000 0.798 158 S HN 0.553 nan 8.310 nan 0.000 0.477 165 G N 0.472 108.856 108.800 -0.693 0.000 3.284 165 G HA2 0.206 4.166 3.960 0.000 0.000 0.251 165 G HA3 0.206 4.166 3.960 0.000 0.000 0.251 165 G C 0.469 175.107 174.900 -0.437 0.000 0.913 165 G CA 0.202 44.990 45.100 -0.521 0.000 1.947 165 G HN 0.431 nan 8.290 nan 0.000 0.635 166 H N -0.323 118.618 119.070 -0.215 0.000 2.179 166 H HA 0.180 4.736 4.556 -0.000 0.000 0.246 166 H C -0.501 174.757 175.328 -0.116 0.000 0.904 166 H CA 0.160 56.116 56.048 -0.153 0.000 1.113 166 H CB 0.173 29.894 29.762 -0.067 0.000 1.396 166 H HN 0.381 nan 8.280 nan 0.000 0.484 167 P HA 0.184 nan 4.420 nan 0.000 0.314 167 P C 0.144 177.469 177.300 0.042 0.000 0.901 167 P CA 0.149 63.280 63.100 0.051 0.000 1.510 167 P CB 1.127 32.859 31.700 0.054 0.000 0.918 168 E N -0.150 120.051 120.200 0.001 0.000 3.196 168 E HA 0.293 4.643 4.350 0.000 0.000 0.268 168 E C -0.151 176.472 176.600 0.038 0.000 1.430 168 E CA -0.682 55.735 56.400 0.028 0.000 1.176 168 E CB 0.252 29.989 29.700 0.062 0.000 1.228 168 E HN -0.241 nan 8.360 nan 0.000 0.730 169 V N -0.034 119.916 119.914 0.060 0.000 2.953 169 V HA -0.012 4.108 4.120 0.000 0.000 0.304 169 V C 0.570 176.701 176.094 0.061 0.000 1.073 169 V CA -0.280 62.065 62.300 0.075 0.000 1.064 169 V CB 1.459 33.340 31.823 0.097 0.000 1.047 169 V HN 0.913 nan 8.190 nan 0.000 0.478 170 C N 1.469 120.813 119.300 0.072 0.000 2.878 170 C HA 0.785 5.245 4.460 0.000 0.000 0.490 170 C C 0.703 175.720 174.990 0.045 0.000 1.339 170 C CA 0.706 59.746 59.018 0.038 0.000 2.353 170 C CB -0.162 27.587 27.740 0.015 0.000 3.174 170 C HN 1.058 nan 8.230 nan 0.000 0.569 171 A N 0.642 123.509 122.820 0.078 0.000 2.564 171 A HA 0.865 5.185 4.320 0.000 0.000 0.291 171 A C -0.924 176.736 177.584 0.127 0.000 1.102 171 A CA 0.036 52.119 52.037 0.077 0.000 0.660 171 A CB 0.887 19.907 19.000 0.034 0.000 1.283 171 A HN 0.862 nan 8.150 nan 0.000 0.430 172 M N -0.907 118.745 119.600 0.087 0.000 3.604 172 M HA 0.843 5.323 4.480 0.000 0.000 0.301 172 M C -2.175 174.104 176.300 -0.035 0.000 1.414 172 M CA -0.548 54.776 55.300 0.039 0.000 0.860 172 M CB 1.926 34.596 32.600 0.116 0.000 1.797 172 M HN 0.679 nan 8.290 nan 0.000 0.489 173 D N 0.241 120.559 120.400 -0.137 0.000 2.787 173 D HA 0.659 5.299 4.640 0.000 0.000 0.215 173 D C -2.226 173.961 176.300 -0.189 0.000 1.246 173 D CA 0.004 53.936 54.000 -0.114 0.000 0.798 173 D CB 2.501 43.260 40.800 -0.067 0.000 1.649 173 D HN 1.045 nan 8.370 nan 0.000 0.507 174 A N 3.458 126.190 122.820 -0.146 0.000 2.355 174 A HA 0.754 5.075 4.320 0.000 0.000 0.317 174 A C -1.093 176.426 177.584 -0.110 0.000 1.094 174 A CA -0.627 51.313 52.037 -0.161 0.000 0.764 174 A CB 1.067 19.965 19.000 -0.170 0.000 1.230 174 A HN 0.399 nan 8.150 nan 0.000 0.448 175 I N 1.854 122.353 120.570 -0.118 0.000 2.497 175 I HA 0.694 4.864 4.170 0.000 0.000 0.284 175 I C 0.273 176.325 176.117 -0.108 0.000 1.060 175 I CA 0.161 61.409 61.300 -0.086 0.000 1.071 175 I CB 0.733 38.686 38.000 -0.079 0.000 1.216 175 I HN 1.148 nan 8.210 nan 0.000 0.442 176 G N 4.620 113.378 108.800 -0.069 0.000 2.337 176 G HA2 0.106 4.066 3.960 0.000 0.000 0.310 176 G HA3 0.106 4.066 3.960 0.000 0.000 0.310 176 G C -0.847 174.060 174.900 0.012 0.000 1.534 176 G CA -1.080 43.945 45.100 -0.126 0.000 0.982 176 G HN 0.829 nan 8.290 nan 0.000 0.672 177 H N -1.651 117.575 119.070 0.259 0.000 3.268 177 H HA 0.565 5.121 4.556 -0.000 0.000 0.213 177 H C -0.562 175.004 175.328 0.397 0.000 1.858 177 H CA -0.859 55.349 56.048 0.267 0.000 1.386 177 H CB -0.178 29.695 29.762 0.185 0.000 1.734 177 H HN 0.441 nan 8.280 nan 0.000 0.612 178 W N 1.323 122.638 121.300 0.026 0.000 2.962 178 W HA 0.257 4.917 4.660 -0.000 0.000 0.341 178 W C -0.478 176.095 176.519 0.091 0.000 1.155 178 W CA -0.928 56.444 57.345 0.045 0.000 1.165 178 W CB 1.435 30.879 29.460 -0.027 0.000 1.435 178 W HN 0.376 nan 8.180 nan 0.000 0.546 179 D N -0.481 120.076 120.400 0.261 0.000 2.414 179 D HA 0.144 4.784 4.640 0.000 0.000 0.259 179 D C 0.599 177.130 176.300 0.384 0.000 1.269 179 D CA -0.136 54.045 54.000 0.303 0.000 1.028 179 D CB 0.298 41.189 40.800 0.152 0.000 1.093 179 D HN 0.088 nan 8.370 nan 0.000 0.545 180 F N -0.885 119.115 119.950 0.084 0.000 2.473 180 F HA 0.141 4.667 4.527 -0.000 0.000 0.294 180 F C 2.181 178.038 175.800 0.095 0.000 1.103 180 F CA -0.191 57.858 58.000 0.082 0.000 1.442 180 F CB -0.821 38.206 39.000 0.046 0.000 1.097 180 F HN 0.406 nan 8.300 nan 0.000 0.547 181 I N -1.352 119.383 120.570 0.274 0.000 2.381 181 I HA -0.294 3.876 4.170 0.000 0.000 0.255 181 I C 1.941 178.173 176.117 0.192 0.000 1.140 181 I CA 1.536 62.950 61.300 0.191 0.000 1.404 181 I CB -0.325 37.760 38.000 0.142 0.000 1.075 181 I HN 0.134 nan 8.210 nan 0.000 0.433 182 Q N 1.207 121.141 119.800 0.223 0.000 2.061 182 Q HA 0.007 4.347 4.340 0.000 0.000 0.195 182 Q C 2.415 178.512 176.000 0.162 0.000 0.967 182 Q CA 1.507 57.438 55.803 0.213 0.000 0.829 182 Q CB -0.507 28.410 28.738 0.298 0.000 0.900 182 Q HN 0.663 nan 8.270 nan 0.000 0.450 183 L N 1.589 122.887 121.223 0.125 0.000 2.137 183 L HA -0.269 4.071 4.340 0.000 0.000 0.213 183 L C 2.296 179.284 176.870 0.196 0.000 1.085 183 L CA 1.879 56.788 54.840 0.115 0.000 0.760 183 L CB -0.115 41.932 42.059 -0.020 0.000 0.893 183 L HN 0.155 nan 8.230 nan 0.000 0.434 184 E N 0.406 120.716 120.200 0.182 0.000 2.106 184 E HA -0.199 4.151 4.350 0.000 0.000 0.192 184 E C 2.001 178.760 176.600 0.266 0.000 0.984 184 E CA 1.419 57.958 56.400 0.231 0.000 0.806 184 E CB -0.290 29.523 29.700 0.188 0.000 0.750 184 E HN 0.558 nan 8.360 nan 0.000 0.458 185 A N 0.117 123.054 122.820 0.195 0.000 2.178 185 A HA 0.039 4.359 4.320 0.000 0.000 0.218 185 A C 2.170 179.837 177.584 0.138 0.000 1.157 185 A CA 1.636 53.763 52.037 0.150 0.000 0.689 185 A CB -0.570 18.503 19.000 0.121 0.000 0.787 185 A HN 0.369 nan 8.150 nan 0.000 0.465 186 A N -2.491 120.450 122.820 0.202 0.000 2.252 186 A HA 0.207 4.527 4.320 0.000 0.000 0.213 186 A C 1.607 179.217 177.584 0.043 0.000 1.188 186 A CA 0.609 52.784 52.037 0.230 0.000 0.863 186 A CB -0.564 18.756 19.000 0.533 0.000 0.893 186 A HN 0.760 nan 8.150 nan 0.000 0.495 187 W N 1.275 122.523 121.300 -0.088 0.000 2.363 187 W HA 0.067 4.728 4.660 0.001 0.000 0.296 187 W C 1.147 177.561 176.519 -0.174 0.000 1.212 187 W CA 1.229 58.461 57.345 -0.188 0.000 1.260 187 W CB -0.276 29.144 29.460 -0.067 0.000 1.131 187 W HN 0.210 nan 8.180 nan 0.000 0.530 188 S N -0.738 114.828 115.700 -0.223 0.000 2.745 188 S HA 0.405 4.875 4.470 0.000 0.000 0.292 188 S C 0.985 175.473 174.600 -0.186 0.000 1.133 188 S CA 0.115 58.109 58.200 -0.344 0.000 0.998 188 S CB 0.636 63.672 63.200 -0.273 0.000 1.087 188 S HN 0.828 nan 8.310 nan 0.000 0.551 189 L N -0.689 120.434 121.223 -0.166 0.000 5.241 189 L HA -0.278 4.062 4.340 0.000 0.000 0.408 189 L C 1.342 178.158 176.870 -0.091 0.000 0.834 189 L CA 2.837 57.617 54.840 -0.099 0.000 1.936 189 L CB -2.414 39.615 42.059 -0.051 0.000 1.221 189 L HN 0.620 nan 8.230 nan 0.000 0.617 190 A N 0.558 123.307 122.820 -0.118 0.000 1.843 190 A HA -0.049 4.271 4.320 0.000 0.000 0.213 190 A C 2.245 179.746 177.584 -0.139 0.000 1.202 190 A CA 1.897 53.875 52.037 -0.098 0.000 0.607 190 A CB -0.758 18.160 19.000 -0.136 0.000 0.847 190 A HN 0.909 nan 8.150 nan 0.000 0.445 191 Q N -0.500 119.170 119.800 -0.217 0.000 2.291 191 Q HA -0.043 4.297 4.340 0.000 0.000 0.205 191 Q C -0.990 174.949 176.000 -0.101 0.000 0.970 191 Q CA 1.441 57.152 55.803 -0.153 0.000 0.876 191 Q CB -1.357 27.282 28.738 -0.166 0.000 0.935 191 Q HN 0.407 nan 8.270 nan 0.000 0.455 192 P HA -0.077 nan 4.420 nan 0.000 0.214 192 P C 1.153 178.413 177.300 -0.066 0.000 1.162 192 P CA 1.671 64.725 63.100 -0.077 0.000 0.879 192 P CB -0.075 31.572 31.700 -0.088 0.000 0.786 193 S N -0.175 115.479 115.700 -0.076 0.000 2.400 193 S HA -0.191 4.279 4.470 0.000 0.000 0.232 193 S C 2.055 176.574 174.600 -0.135 0.000 1.025 193 S CA 1.450 59.604 58.200 -0.077 0.000 0.993 193 S CB -1.176 61.988 63.200 -0.060 0.000 0.808 193 S HN 0.158 nan 8.310 nan 0.000 0.478 194 A N 1.611 124.329 122.820 -0.171 0.000 1.902 194 A HA -0.097 4.223 4.320 0.000 0.000 0.217 194 A C 2.335 179.604 177.584 -0.526 0.000 1.181 194 A CA 1.868 53.688 52.037 -0.361 0.000 0.623 194 A CB -0.901 17.967 19.000 -0.221 0.000 0.818 194 A HN 0.471 nan 8.150 nan 0.000 0.443 195 S N 0.308 115.942 115.700 -0.110 0.000 2.359 195 S HA -0.107 4.363 4.470 0.000 0.000 0.224 195 S C 2.314 176.938 174.600 0.039 0.000 1.035 195 S CA 1.287 59.563 58.200 0.127 0.000 1.018 195 S CB -0.633 62.637 63.200 0.117 0.000 0.876 195 S HN 0.844 nan 8.310 nan 0.000 0.448 196 A N 1.751 124.556 122.820 -0.026 0.000 1.917 196 A HA -0.135 4.185 4.320 0.000 0.000 0.219 196 A C 2.159 179.771 177.584 0.046 0.000 1.182 196 A CA 1.743 53.791 52.037 0.019 0.000 0.633 196 A CB -0.798 18.203 19.000 0.002 0.000 0.819 196 A HN 0.602 nan 8.150 nan 0.000 0.448 197 I N -2.283 118.231 120.570 -0.094 0.000 2.439 197 I HA -0.159 4.011 4.170 0.000 0.000 0.251 197 I C 2.053 178.211 176.117 0.068 0.000 1.139 197 I CA 1.314 62.613 61.300 -0.001 0.000 1.438 197 I CB -0.212 37.718 38.000 -0.116 0.000 1.085 197 I HN 0.329 nan 8.210 nan 0.000 0.427 198 F N 1.671 121.581 119.950 -0.067 0.000 2.269 198 F HA -0.222 4.305 4.527 0.000 0.000 0.301 198 F C 2.131 178.036 175.800 0.174 0.000 1.082 198 F CA 0.878 58.793 58.000 -0.141 0.000 1.360 198 F CB -0.367 38.562 39.000 -0.119 0.000 1.041 198 F HN 0.219 nan 8.300 nan 0.000 0.512 199 D N 0.057 120.652 120.400 0.326 0.000 2.120 199 D HA -0.167 4.473 4.640 0.000 0.000 0.202 199 D C 1.955 178.417 176.300 0.269 0.000 0.972 199 D CA 0.886 55.035 54.000 0.247 0.000 0.837 199 D CB -0.953 39.956 40.800 0.181 0.000 0.989 199 D HN 0.203 nan 8.370 nan 0.000 0.469 200 F N 1.172 121.246 119.950 0.207 0.000 2.043 200 F HA -0.326 4.201 4.527 -0.000 0.000 0.297 200 F C 2.183 178.152 175.800 0.282 0.000 1.121 200 F CA 1.586 59.730 58.000 0.239 0.000 1.199 200 F CB -0.619 38.554 39.000 0.288 0.000 0.968 200 F HN -0.081 nan 8.300 nan 0.000 0.478 201 Y N 0.520 121.021 120.300 0.335 0.000 1.931 201 Y HA -0.495 4.055 4.550 0.000 0.000 0.240 201 Y C 2.638 178.476 175.900 -0.104 0.000 1.189 201 Y CA 2.281 60.435 58.100 0.090 0.000 1.059 201 Y CB -0.685 37.966 38.460 0.317 0.000 0.880 201 Y HN 0.034 nan 8.280 nan 0.000 0.507 202 K N -0.932 119.533 120.400 0.109 0.000 2.089 202 K HA -0.218 4.102 4.320 0.000 0.000 0.210 202 K C 1.964 178.462 176.600 -0.169 0.000 1.048 202 K CA 2.158 58.350 56.287 -0.158 0.000 0.926 202 K CB -0.474 31.957 32.500 -0.115 0.000 0.714 202 K HN 0.365 nan 8.250 nan 0.000 0.448 203 T N 0.923 115.388 114.554 -0.148 0.000 2.732 203 T HA -0.098 4.252 4.350 0.000 0.000 0.261 203 T C 2.087 176.610 174.700 -0.295 0.000 1.040 203 T CA 1.537 63.510 62.100 -0.211 0.000 1.145 203 T CB -0.311 68.436 68.868 -0.202 0.000 0.866 203 T HN 0.036 nan 8.240 nan 0.000 0.427 204 V N 0.970 120.610 119.914 -0.456 0.000 2.231 204 V HA -0.164 3.956 4.120 0.000 0.000 0.248 204 V C 2.182 178.161 176.094 -0.192 0.000 1.054 204 V CA 1.607 63.726 62.300 -0.303 0.000 1.015 204 V CB -0.885 30.881 31.823 -0.096 0.000 0.638 204 V HN 0.353 nan 8.190 nan 0.000 0.444 205 M N 0.490 119.947 119.600 -0.239 0.000 2.726 205 M HA 0.187 4.667 4.480 0.000 0.000 0.211 205 M C 1.180 177.370 176.300 -0.184 0.000 1.190 205 M CA 0.754 55.928 55.300 -0.209 0.000 1.000 205 M CB -1.004 31.444 32.600 -0.253 0.000 1.790 205 M HN 0.318 nan 8.290 nan 0.000 0.467 206 K N -1.392 118.910 120.400 -0.163 0.000 2.373 206 K HA 0.291 4.611 4.320 0.000 0.000 0.200 206 K C 1.364 177.905 176.600 -0.099 0.000 1.054 206 K CA 0.514 56.722 56.287 -0.132 0.000 1.065 206 K CB 0.392 32.815 32.500 -0.127 0.000 0.886 206 K HN 0.331 nan 8.250 nan 0.000 0.546 207 R N -0.832 119.610 120.500 -0.096 0.000 2.225 207 R HA 0.212 4.552 4.340 0.000 0.000 0.194 207 R C 1.370 177.636 176.300 -0.057 0.000 0.949 207 R CA 0.030 56.090 56.100 -0.067 0.000 1.088 207 R CB 0.196 30.460 30.300 -0.060 0.000 1.106 207 R HN -0.140 nan 8.270 nan 0.000 0.566 208 K N 0.899 121.259 120.400 -0.067 0.000 2.057 208 K HA -0.027 4.293 4.320 0.000 0.000 0.206 208 K C 1.925 178.488 176.600 -0.061 0.000 1.050 208 K CA 1.174 57.423 56.287 -0.064 0.000 0.935 208 K CB -0.207 32.252 32.500 -0.067 0.000 0.715 208 K HN 0.022 nan 8.250 nan 0.000 0.439 209 L N 1.000 122.182 121.223 -0.068 0.000 2.131 209 L HA -0.118 4.222 4.340 0.000 0.000 0.210 209 L C 0.787 177.628 176.870 -0.048 0.000 1.092 209 L CA 1.184 55.987 54.840 -0.060 0.000 0.759 209 L CB -0.741 41.275 42.059 -0.071 0.000 0.903 209 L HN 0.013 nan 8.230 nan 0.000 0.435 210 S N -1.448 114.223 115.700 -0.048 0.000 2.653 210 S HA 0.727 5.197 4.470 0.000 0.000 0.272 210 S C -0.421 174.161 174.600 -0.030 0.000 1.221 210 S CA -0.717 57.461 58.200 -0.037 0.000 1.149 210 S CB 1.089 64.266 63.200 -0.038 0.000 1.029 210 S HN -0.134 nan 8.310 nan 0.000 0.481 211 V N 0.000 119.901 119.914 -0.022 0.000 2.409 211 V HA 0.000 4.120 4.120 0.000 0.000 0.244 211 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 211 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556