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 2amt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 R N 1.130 121.673 120.500 0.070 0.000 2.574 2 R HA 0.693 5.032 4.340 -0.003 0.000 0.288 2 R C -1.503 174.803 176.300 0.010 0.000 1.004 2 R CA -0.904 55.217 56.100 0.035 0.000 0.895 2 R CB 2.983 33.289 30.300 0.010 0.000 1.191 2 R HN 0.593 nan 8.270 nan 0.000 0.444 3 I N 1.199 121.777 120.570 0.013 0.000 2.440 3 I HA 0.554 4.722 4.170 -0.003 0.000 0.294 3 I C -0.139 175.988 176.117 0.016 0.000 0.995 3 I CA -0.056 61.255 61.300 0.019 0.000 1.306 3 I CB 1.750 39.767 38.000 0.029 0.000 1.407 3 I HN 0.704 nan 8.210 nan 0.000 0.501 4 G N 5.481 114.299 108.800 0.029 0.000 2.620 4 G HA2 0.372 4.330 3.960 -0.003 0.000 0.301 4 G HA3 0.372 4.330 3.960 -0.003 0.000 0.301 4 G C -1.840 173.117 174.900 0.094 0.000 1.347 4 G CA -0.405 44.722 45.100 0.044 0.000 0.971 4 G HN 0.747 nan 8.290 nan 0.000 0.488 5 H N 0.326 119.407 119.070 0.017 0.000 2.538 5 H HA 0.724 5.278 4.556 -0.004 0.000 0.353 5 H C -0.597 174.764 175.328 0.056 0.000 1.109 5 H CA -0.356 55.713 56.048 0.036 0.000 1.192 5 H CB 2.064 31.844 29.762 0.031 0.000 1.555 5 H HN 0.789 nan 8.280 nan 0.000 0.518 6 G N 3.282 111.794 108.800 -0.481 0.000 2.591 6 G HA2 0.455 4.413 3.960 -0.003 0.000 0.306 6 G HA3 0.455 4.413 3.960 -0.003 0.000 0.306 6 G C -2.190 172.527 174.900 -0.305 0.000 1.334 6 G CA -0.550 44.403 45.100 -0.245 0.000 0.981 6 G HN 0.412 nan 8.290 nan 0.000 0.491 7 F N 1.401 121.256 119.950 -0.158 0.000 2.561 7 F HA 0.682 5.206 4.527 -0.005 0.000 0.313 7 F C -1.493 174.299 175.800 -0.014 0.000 1.126 7 F CA -0.933 57.039 58.000 -0.047 0.000 0.918 7 F CB 2.714 41.785 39.000 0.119 0.000 1.199 7 F HN 0.473 nan 8.300 nan 0.000 0.444 8 D N 3.270 123.229 120.400 -0.735 0.000 2.661 8 D HA 0.738 5.376 4.640 -0.003 0.000 0.228 8 D C -1.810 174.035 176.300 -0.758 0.000 1.183 8 D CA -0.223 53.432 54.000 -0.576 0.000 0.844 8 D CB 2.803 43.462 40.800 -0.233 0.000 1.555 8 D HN 0.359 nan 8.370 nan 0.000 0.453 9 V N 2.948 122.515 119.914 -0.579 0.000 2.733 9 V HA 0.438 4.556 4.120 -0.003 0.000 0.306 9 V C -1.076 174.711 176.094 -0.511 0.000 1.084 9 V CA -0.710 61.346 62.300 -0.406 0.000 0.905 9 V CB 2.130 33.811 31.823 -0.236 0.000 1.010 9 V HN 0.606 nan 8.190 nan 0.000 0.424 10 H N 2.286 121.270 119.070 -0.143 0.000 2.600 10 H HA 0.720 5.274 4.556 -0.003 0.000 0.357 10 H C -0.010 175.183 175.328 -0.225 0.000 1.106 10 H CA -0.253 55.707 56.048 -0.148 0.000 1.193 10 H CB 2.317 32.004 29.762 -0.126 0.000 1.594 10 H HN 0.826 nan 8.280 nan 0.000 0.526 11 A N 3.604 126.407 122.820 -0.029 0.000 2.340 11 A HA 0.432 4.751 4.320 -0.003 0.000 0.268 11 A C -0.293 177.253 177.584 -0.064 0.000 1.100 11 A CA -0.402 51.590 52.037 -0.075 0.000 0.803 11 A CB 0.022 19.022 19.000 -0.001 0.000 1.043 11 A HN 0.554 nan 8.150 nan 0.000 0.488 12 F N 0.857 120.875 119.950 0.112 0.000 2.450 12 F HA 0.486 5.010 4.527 -0.004 0.000 0.339 12 F C 1.303 177.155 175.800 0.085 0.000 1.146 12 F CA 1.358 59.425 58.000 0.112 0.000 1.267 12 F CB 1.189 40.282 39.000 0.155 0.000 1.178 12 F HN 0.783 nan 8.300 nan 0.000 0.585 13 G N 0.584 109.568 108.800 0.306 0.000 2.443 13 G HA2 0.490 4.448 3.960 -0.003 0.000 0.303 13 G HA3 0.490 4.448 3.960 -0.003 0.000 0.303 13 G C -0.722 174.255 174.900 0.127 0.000 1.613 13 G CA -0.078 45.123 45.100 0.168 0.000 0.879 13 G HN 1.187 nan 8.290 nan 0.000 0.632 14 G N 0.730 109.579 108.800 0.080 0.000 2.750 14 G HA2 0.277 4.236 3.960 -0.003 0.000 0.228 14 G HA3 0.277 4.236 3.960 -0.003 0.000 0.228 14 G C 0.196 175.123 174.900 0.045 0.000 1.367 14 G CA 0.708 45.840 45.100 0.053 0.000 0.871 14 G HN 1.400 nan 8.290 nan 0.000 0.560 15 E N -0.118 120.097 120.200 0.026 0.000 3.010 15 E HA 0.660 5.008 4.350 -0.003 0.000 0.199 15 E C 1.115 177.731 176.600 0.027 0.000 0.698 15 E CA 0.207 56.613 56.400 0.011 0.000 1.360 15 E CB -0.405 29.286 29.700 -0.015 0.000 1.860 15 E HN 2.597 nan 8.360 nan 0.000 0.376 16 G N 1.553 110.360 108.800 0.012 0.000 2.877 16 G HA2 -0.145 3.814 3.960 -0.003 0.000 0.279 16 G HA3 -0.145 3.814 3.960 -0.003 0.000 0.279 16 G C -2.627 172.295 174.900 0.037 0.000 1.431 16 G CA -0.229 44.881 45.100 0.017 0.000 0.883 16 G HN 0.488 nan 8.290 nan 0.000 0.547 17 P HA 0.551 nan 4.420 nan 0.000 0.276 17 P C 0.380 177.709 177.300 0.048 0.000 1.252 17 P CA -0.445 62.680 63.100 0.041 0.000 0.802 17 P CB 0.777 32.482 31.700 0.010 0.000 1.035 18 I N -1.428 119.175 120.570 0.055 0.000 2.664 18 I HA 0.592 4.760 4.170 -0.003 0.000 0.308 18 I C -0.131 175.966 176.117 -0.033 0.000 0.984 18 I CA -1.153 60.164 61.300 0.029 0.000 1.213 18 I CB 1.464 39.504 38.000 0.067 0.000 1.379 18 I HN 0.189 nan 8.210 nan 0.000 0.501 19 I N 5.492 126.025 120.570 -0.062 0.000 2.410 19 I HA 0.468 4.637 4.170 -0.003 0.000 0.286 19 I C -1.341 174.716 176.117 -0.099 0.000 1.009 19 I CA -0.568 60.683 61.300 -0.081 0.000 1.111 19 I CB 0.958 38.902 38.000 -0.095 0.000 1.262 19 I HN 0.470 nan 8.210 nan 0.000 0.443 20 I N 7.227 127.752 120.570 -0.075 0.000 2.447 20 I HA 0.369 4.537 4.170 -0.003 0.000 0.287 20 I C 0.996 177.097 176.117 -0.027 0.000 1.023 20 I CA -0.484 60.773 61.300 -0.071 0.000 1.083 20 I CB 0.948 38.911 38.000 -0.061 0.000 1.245 20 I HN 0.861 nan 8.210 nan 0.000 0.434 21 G N 4.645 113.421 108.800 -0.041 0.000 2.283 21 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.280 21 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.280 21 G C 1.051 176.007 174.900 0.093 0.000 1.029 21 G CA 0.803 45.910 45.100 0.011 0.000 0.840 21 G HN 1.674 nan 8.290 nan 0.000 0.505 22 G N -3.264 105.542 108.800 0.010 0.000 2.179 22 G HA2 -0.045 3.914 3.960 -0.003 0.000 0.260 22 G HA3 -0.045 3.914 3.960 -0.003 0.000 0.260 22 G C 0.378 175.319 174.900 0.069 0.000 0.977 22 G CA 0.616 45.688 45.100 -0.047 0.000 0.641 22 G HN 1.676 nan 8.290 nan 0.000 0.533 23 V N 1.190 121.199 119.914 0.159 0.000 2.398 23 V HA 0.484 4.603 4.120 -0.003 0.000 0.286 23 V C 0.890 176.998 176.094 0.024 0.000 1.026 23 V CA -0.837 61.571 62.300 0.180 0.000 0.868 23 V CB 1.503 33.430 31.823 0.173 0.000 0.982 23 V HN 0.349 nan 8.190 nan 0.000 0.443 24 R N 4.357 124.866 120.500 0.015 0.000 2.296 24 R HA 0.464 4.802 4.340 -0.003 0.000 0.323 24 R C -0.963 175.274 176.300 -0.105 0.000 1.067 24 R CA -0.083 55.995 56.100 -0.038 0.000 0.946 24 R CB 0.388 30.678 30.300 -0.015 0.000 0.991 24 R HN 0.549 nan 8.270 nan 0.000 0.448 25 I N 5.973 126.452 120.570 -0.152 0.000 2.378 25 I HA 0.281 4.449 4.170 -0.003 0.000 0.291 25 I C -2.122 173.951 176.117 -0.073 0.000 0.992 25 I CA -2.636 58.514 61.300 -0.249 0.000 1.154 25 I CB 1.830 39.599 38.000 -0.383 0.000 1.315 25 I HN 0.344 nan 8.210 nan 0.000 0.448 26 P HA 0.132 nan 4.420 nan 0.000 0.267 26 P C -1.468 175.916 177.300 0.140 0.000 1.205 26 P CA 0.145 63.271 63.100 0.043 0.000 0.765 26 P CB 0.249 31.969 31.700 0.034 0.000 0.828 27 Y N 1.065 121.337 120.300 -0.048 0.000 2.558 27 Y HA 0.165 4.714 4.550 -0.002 0.000 0.333 27 Y C 0.886 176.737 175.900 -0.082 0.000 1.125 27 Y CA -0.776 57.282 58.100 -0.070 0.000 1.039 27 Y CB 1.547 39.962 38.460 -0.075 0.000 1.331 27 Y HN 0.255 nan 8.280 nan 0.000 0.456 28 E N 1.721 121.501 120.200 -0.699 0.000 2.265 28 E HA -0.072 4.277 4.350 -0.003 0.000 0.196 28 E C -0.526 175.851 176.600 -0.370 0.000 0.996 28 E CA 1.347 57.447 56.400 -0.499 0.000 0.832 28 E CB 0.097 29.467 29.700 -0.549 0.000 0.756 28 E HN 0.355 nan 8.360 nan 0.000 0.491 29 K N -0.631 119.526 120.400 -0.405 0.000 2.318 29 K HA 0.567 4.885 4.320 -0.003 0.000 0.249 29 K C 0.022 176.749 176.600 0.212 0.000 0.942 29 K CA -0.611 55.634 56.287 -0.069 0.000 0.808 29 K CB 2.203 34.614 32.500 -0.149 0.000 1.189 29 K HN 0.037 nan 8.250 nan 0.000 0.428 30 G N 1.047 109.969 108.800 0.204 0.000 2.522 30 G HA2 0.474 4.432 3.960 -0.003 0.000 0.304 30 G HA3 0.474 4.432 3.960 -0.003 0.000 0.304 30 G C -0.795 174.302 174.900 0.330 0.000 1.210 30 G CA -0.811 44.424 45.100 0.224 0.000 0.960 30 G HN 0.386 nan 8.290 nan 0.000 0.497 31 L N 0.737 122.074 121.223 0.190 0.000 2.264 31 L HA 0.299 4.637 4.340 -0.003 0.000 0.287 31 L C 0.022 176.904 176.870 0.020 0.000 1.039 31 L CA -0.428 54.466 54.840 0.090 0.000 0.829 31 L CB 1.192 43.228 42.059 -0.037 0.000 1.211 31 L HN 0.243 nan 8.230 nan 0.000 0.427 32 L N 4.354 125.611 121.223 0.057 0.000 2.515 32 L HA 0.287 4.625 4.340 -0.003 0.000 0.281 32 L C 0.529 177.413 176.870 0.023 0.000 1.131 32 L CA 0.075 54.940 54.840 0.042 0.000 0.905 32 L CB 0.424 42.525 42.059 0.070 0.000 1.246 32 L HN 0.750 nan 8.230 nan 0.000 0.463 33 A N 2.650 125.443 122.820 -0.044 0.000 2.548 33 A HA 0.405 4.723 4.320 -0.003 0.000 0.262 33 A C -0.890 176.727 177.584 0.055 0.000 1.271 33 A CA -0.596 51.449 52.037 0.014 0.000 0.839 33 A CB 0.768 19.724 19.000 -0.073 0.000 1.381 33 A HN 0.748 nan 8.150 nan 0.000 0.468 34 H N 0.141 119.207 119.070 -0.007 0.000 2.788 34 H HA 0.595 5.149 4.556 -0.003 0.000 0.254 34 H C -0.126 175.191 175.328 -0.020 0.000 1.541 34 H CA 0.492 56.532 56.048 -0.014 0.000 1.295 34 H CB 0.327 30.088 29.762 -0.001 0.000 1.592 34 H HN 0.302 nan 8.280 nan 0.000 0.545 35 S N 2.334 117.896 115.700 -0.229 0.000 2.490 35 S HA -0.012 4.456 4.470 -0.003 0.000 0.280 35 S C 0.581 175.070 174.600 -0.186 0.000 1.048 35 S CA 0.168 58.264 58.200 -0.173 0.000 1.263 35 S CB 0.604 63.830 63.200 0.043 0.000 1.053 35 S HN 0.903 nan 8.310 nan 0.000 0.538 36 D N 1.548 121.827 120.400 -0.201 0.000 2.439 36 D HA -0.140 4.498 4.640 -0.003 0.000 0.172 36 D C 0.903 177.054 176.300 -0.248 0.000 1.026 36 D CA 1.952 55.843 54.000 -0.183 0.000 1.043 36 D CB -2.009 38.695 40.800 -0.159 0.000 1.098 36 D HN 1.348 nan 8.370 nan 0.000 0.467 37 G N 0.581 109.166 108.800 -0.359 0.000 2.273 37 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.280 37 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.280 37 G C -0.232 174.390 174.900 -0.463 0.000 1.047 37 G CA 0.435 45.096 45.100 -0.730 0.000 0.869 37 G HN 0.796 nan 8.290 nan 0.000 0.502 38 D N 0.465 120.555 120.400 -0.516 0.000 2.489 38 D HA 0.283 4.922 4.640 -0.003 0.000 0.237 38 D C 1.973 177.974 176.300 -0.497 0.000 1.212 38 D CA 0.281 53.999 54.000 -0.471 0.000 1.058 38 D CB 0.391 40.929 40.800 -0.437 0.000 1.098 38 D HN 0.157 nan 8.370 nan 0.000 0.509 39 V N 3.389 123.205 119.914 -0.163 0.000 2.324 39 V HA -0.311 3.808 4.120 -0.003 0.000 0.250 39 V C 2.573 178.599 176.094 -0.114 0.000 1.060 39 V CA 2.070 64.344 62.300 -0.044 0.000 1.042 39 V CB -0.914 30.881 31.823 -0.047 0.000 0.650 39 V HN 0.554 nan 8.190 nan 0.000 0.450 40 A N -0.037 122.708 122.820 -0.126 0.000 1.877 40 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 40 A C 2.247 179.777 177.584 -0.091 0.000 1.186 40 A CA 1.855 53.835 52.037 -0.094 0.000 0.620 40 A CB -0.508 18.448 19.000 -0.073 0.000 0.822 40 A HN 0.512 nan 8.150 nan 0.000 0.443 41 L N -1.689 119.452 121.223 -0.136 0.000 2.179 41 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 41 L C 2.467 179.336 176.870 -0.001 0.000 1.096 41 L CA 1.174 55.957 54.840 -0.095 0.000 0.779 41 L CB -0.691 41.291 42.059 -0.128 0.000 0.922 41 L HN 0.551 nan 8.230 nan 0.000 0.443 42 H N -0.506 118.549 119.070 -0.024 0.000 2.357 42 H HA -0.087 4.468 4.556 -0.003 0.000 0.301 42 H C 2.364 177.674 175.328 -0.030 0.000 1.082 42 H CA 0.800 56.842 56.048 -0.010 0.000 1.342 42 H CB 0.135 29.910 29.762 0.023 0.000 1.389 42 H HN 0.368 nan 8.280 nan 0.000 0.511 43 A N 1.102 123.957 122.820 0.058 0.000 1.898 43 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 43 A C 2.256 179.820 177.584 -0.033 0.000 1.181 43 A CA 1.176 53.199 52.037 -0.025 0.000 0.620 43 A CB -0.556 18.392 19.000 -0.086 0.000 0.819 43 A HN 0.306 nan 8.150 nan 0.000 0.442 44 L N -0.062 121.145 121.223 -0.026 0.000 2.017 44 L HA -0.109 4.230 4.340 -0.003 0.000 0.208 44 L C 2.424 179.292 176.870 -0.004 0.000 1.073 44 L CA 2.854 57.675 54.840 -0.032 0.000 0.745 44 L CB -1.190 40.842 42.059 -0.045 0.000 0.894 44 L HN 0.372 nan 8.230 nan 0.000 0.432 45 T N -0.434 114.141 114.554 0.035 0.000 2.684 45 T HA -0.183 4.165 4.350 -0.003 0.000 0.267 45 T C 1.527 176.264 174.700 0.063 0.000 1.036 45 T CA 1.648 63.792 62.100 0.073 0.000 1.148 45 T CB -0.404 68.538 68.868 0.123 0.000 0.863 45 T HN 0.382 nan 8.240 nan 0.000 0.436 46 D N 1.073 121.502 120.400 0.048 0.000 2.144 46 D HA 0.031 4.669 4.640 -0.003 0.000 0.200 46 D C 2.369 178.680 176.300 0.019 0.000 0.978 46 D CA 1.140 55.161 54.000 0.035 0.000 0.833 46 D CB -0.482 40.339 40.800 0.034 0.000 0.961 46 D HN 0.396 nan 8.370 nan 0.000 0.470 47 A N 0.509 123.326 122.820 -0.006 0.000 1.902 47 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 47 A C 2.377 179.962 177.584 0.001 0.000 1.181 47 A CA 1.013 53.042 52.037 -0.013 0.000 0.623 47 A CB -0.744 18.229 19.000 -0.045 0.000 0.818 47 A HN 0.207 nan 8.150 nan 0.000 0.443 48 L N -0.813 120.418 121.223 0.013 0.000 2.027 48 L HA -0.133 4.206 4.340 -0.003 0.000 0.206 48 L C 2.580 179.465 176.870 0.025 0.000 1.074 48 L CA 1.038 55.904 54.840 0.042 0.000 0.745 48 L CB -0.531 41.586 42.059 0.098 0.000 0.898 48 L HN 0.345 nan 8.230 nan 0.000 0.433 49 L N -0.442 120.800 121.223 0.031 0.000 2.083 49 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 49 L C 2.608 179.463 176.870 -0.025 0.000 1.083 49 L CA 1.393 56.235 54.840 0.003 0.000 0.752 49 L CB -1.079 40.985 42.059 0.009 0.000 0.899 49 L HN 0.360 nan 8.230 nan 0.000 0.433 50 G N -0.733 108.062 108.800 -0.009 0.000 2.422 50 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.218 50 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.218 50 G C 1.722 176.601 174.900 -0.034 0.000 1.140 50 G CA 0.693 45.790 45.100 -0.006 0.000 0.775 50 G HN 0.465 nan 8.290 nan 0.000 0.545 51 A N 0.745 123.527 122.820 -0.063 0.000 2.014 51 A HA 0.460 4.778 4.320 -0.003 0.000 0.218 51 A C 2.488 179.907 177.584 -0.275 0.000 1.163 51 A CA 1.743 53.709 52.037 -0.120 0.000 0.652 51 A CB -0.289 18.648 19.000 -0.104 0.000 0.808 51 A HN 0.682 nan 8.150 nan 0.000 0.449 52 A N -1.661 120.972 122.820 -0.312 0.000 2.275 52 A HA 0.523 4.842 4.320 -0.003 0.000 0.212 52 A C 1.383 178.898 177.584 -0.115 0.000 1.201 52 A CA 1.019 52.786 52.037 -0.450 0.000 0.843 52 A CB -0.838 17.960 19.000 -0.337 0.000 0.873 52 A HN 1.922 nan 8.150 nan 0.000 0.492 53 A N -1.265 121.513 122.820 -0.069 0.000 2.783 53 A HA -0.169 4.149 4.320 -0.003 0.000 0.292 53 A C 0.704 178.285 177.584 -0.005 0.000 1.495 53 A CA 1.236 53.266 52.037 -0.013 0.000 0.787 53 A CB -2.295 16.716 19.000 0.019 0.000 1.017 53 A HN 0.639 nan 8.150 nan 0.000 0.516 54 L N -1.385 119.826 121.223 -0.020 0.000 2.741 54 L HA 0.458 4.796 4.340 -0.003 0.000 0.237 54 L C 1.754 178.603 176.870 -0.035 0.000 1.178 54 L CA 0.594 55.419 54.840 -0.025 0.000 0.973 54 L CB -0.217 41.823 42.059 -0.032 0.000 1.255 54 L HN 1.366 nan 8.230 nan 0.000 0.498 55 G N 1.442 110.229 108.800 -0.021 0.000 2.728 55 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.269 55 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.269 55 G C -0.569 174.326 174.900 -0.008 0.000 1.334 55 G CA 0.181 45.271 45.100 -0.017 0.000 0.974 55 G HN 0.490 nan 8.290 nan 0.000 0.550 56 D N -1.072 119.318 120.400 -0.016 0.000 2.759 56 D HA 0.544 5.182 4.640 -0.003 0.000 0.321 56 D C 1.614 177.913 176.300 -0.002 0.000 1.267 56 D CA -0.013 53.988 54.000 0.003 0.000 0.933 56 D CB -0.074 40.736 40.800 0.017 0.000 1.431 56 D HN 1.273 nan 8.370 nan 0.000 0.504 57 I N -2.195 118.401 120.570 0.044 0.000 2.248 57 I HA 0.011 4.179 4.170 -0.003 0.000 0.248 57 I C 1.913 178.105 176.117 0.125 0.000 1.107 57 I CA 1.807 63.185 61.300 0.131 0.000 1.373 57 I CB -0.814 37.238 38.000 0.088 0.000 1.055 57 I HN 0.446 nan 8.210 nan 0.000 0.418 58 G N 1.028 109.858 108.800 0.049 0.000 2.408 58 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.217 58 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.217 58 G C 1.760 176.663 174.900 0.006 0.000 1.150 58 G CA 0.748 45.873 45.100 0.041 0.000 0.776 58 G HN 0.429 nan 8.290 nan 0.000 0.542 59 K N -0.572 119.808 120.400 -0.033 0.000 2.097 59 K HA 0.082 4.400 4.320 -0.003 0.000 0.205 59 K C 2.303 178.820 176.600 -0.139 0.000 1.050 59 K CA 0.676 56.925 56.287 -0.064 0.000 0.938 59 K CB -0.141 32.324 32.500 -0.058 0.000 0.718 59 K HN 0.269 nan 8.250 nan 0.000 0.442 60 L N -0.072 120.993 121.223 -0.263 0.000 2.209 60 L HA 0.075 4.414 4.340 -0.003 0.000 0.207 60 L C -0.032 176.380 176.870 -0.763 0.000 1.094 60 L CA 1.172 55.662 54.840 -0.583 0.000 0.790 60 L CB 0.323 41.864 42.059 -0.863 0.000 0.932 60 L HN -0.001 nan 8.230 nan 0.000 0.447 61 F N 0.938 120.857 119.950 -0.052 0.000 2.531 61 F HA 0.423 4.948 4.527 -0.003 0.000 0.333 61 F C -2.119 173.692 175.800 0.018 0.000 1.292 61 F CA -2.626 55.367 58.000 -0.012 0.000 1.184 61 F CB -0.348 38.624 39.000 -0.047 0.000 1.426 61 F HN -0.066 nan 8.300 nan 0.000 0.559 62 P HA 0.134 nan 4.420 nan 0.000 0.274 62 P C 0.269 177.627 177.300 0.097 0.000 1.237 62 P CA -0.176 62.975 63.100 0.086 0.000 0.793 62 P CB 1.507 33.234 31.700 0.044 0.000 0.977 63 D N 0.096 120.531 120.400 0.057 0.000 2.182 63 D HA -0.107 4.532 4.640 -0.003 0.000 0.201 63 D C 1.200 177.518 176.300 0.030 0.000 0.986 63 D CA 1.747 55.765 54.000 0.030 0.000 0.847 63 D CB -0.640 40.158 40.800 -0.003 0.000 0.942 63 D HN 0.490 nan 8.370 nan 0.000 0.467 64 T N -1.575 112.999 114.554 0.034 0.000 3.327 64 T HA 0.189 4.537 4.350 -0.003 0.000 0.241 64 T C -0.290 174.440 174.700 0.049 0.000 0.907 64 T CA -0.626 61.492 62.100 0.031 0.000 0.931 64 T CB -0.078 68.801 68.868 0.019 0.000 1.112 64 T HN -0.219 nan 8.240 nan 0.000 0.589 65 D N 1.599 122.046 120.400 0.078 0.000 2.473 65 D HA 0.342 4.981 4.640 -0.003 0.000 0.253 65 D C -1.603 174.769 176.300 0.120 0.000 1.233 65 D CA -2.226 51.839 54.000 0.108 0.000 0.908 65 D CB 2.148 43.041 40.800 0.155 0.000 1.170 65 D HN -0.050 nan 8.370 nan 0.000 0.558 66 P HA 0.011 nan 4.420 nan 0.000 0.229 66 P C 1.105 178.420 177.300 0.025 0.000 1.160 66 P CA 0.284 63.412 63.100 0.047 0.000 0.777 66 P CB 0.338 32.050 31.700 0.019 0.000 0.814 67 A N -0.059 122.776 122.820 0.024 0.000 1.883 67 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 67 A C 1.523 178.904 177.584 -0.339 0.000 1.186 67 A CA 1.417 53.360 52.037 -0.157 0.000 0.624 67 A CB -1.446 17.478 19.000 -0.127 0.000 0.822 67 A HN 0.203 nan 8.150 nan 0.000 0.444 68 F N -0.592 119.420 119.950 0.103 0.000 2.668 68 F HA 0.271 4.797 4.527 -0.003 0.000 0.301 68 F C 0.678 176.496 175.800 0.031 0.000 1.106 68 F CA -0.361 57.665 58.000 0.043 0.000 1.289 68 F CB 0.417 39.435 39.000 0.029 0.000 1.006 68 F HN -0.006 nan 8.300 nan 0.000 0.535 69 K N 0.854 121.365 120.400 0.185 0.000 2.383 69 K HA 0.334 4.652 4.320 -0.003 0.000 0.286 69 K C 1.203 177.902 176.600 0.165 0.000 1.051 69 K CA 0.998 57.414 56.287 0.215 0.000 0.974 69 K CB 0.297 32.880 32.500 0.139 0.000 0.968 69 K HN 0.453 nan 8.250 nan 0.000 0.475 70 G N 2.225 111.123 108.800 0.164 0.000 2.179 70 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.260 70 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.260 70 G C 0.125 174.985 174.900 -0.068 0.000 0.977 70 G CA 0.183 45.276 45.100 -0.013 0.000 0.641 70 G HN 0.916 nan 8.290 nan 0.000 0.533 71 A N 0.589 123.391 122.820 -0.030 0.000 2.388 71 A HA 0.576 4.894 4.320 -0.003 0.000 0.257 71 A C 0.590 178.131 177.584 -0.073 0.000 1.095 71 A CA 0.545 52.568 52.037 -0.023 0.000 0.791 71 A CB 0.196 19.250 19.000 0.090 0.000 1.029 71 A HN 1.001 nan 8.150 nan 0.000 0.489 72 D N 1.277 121.634 120.400 -0.072 0.000 2.371 72 D HA 0.227 4.865 4.640 -0.003 0.000 0.242 72 D C 0.880 177.130 176.300 -0.084 0.000 1.218 72 D CA 0.217 54.161 54.000 -0.094 0.000 0.945 72 D CB 0.446 41.184 40.800 -0.103 0.000 1.137 72 D HN 0.184 nan 8.370 nan 0.000 0.464 73 S N -0.438 115.212 115.700 -0.083 0.000 2.419 73 S HA -0.124 4.345 4.470 -0.003 0.000 0.233 73 S C 1.760 176.320 174.600 -0.066 0.000 1.016 73 S CA 0.645 58.814 58.200 -0.052 0.000 0.974 73 S CB -0.261 62.856 63.200 -0.138 0.000 0.786 73 S HN 0.408 nan 8.310 nan 0.000 0.492 74 R N 1.039 121.488 120.500 -0.086 0.000 2.092 74 R HA -0.030 4.308 4.340 -0.003 0.000 0.231 74 R C 2.269 178.553 176.300 -0.026 0.000 1.119 74 R CA 1.165 57.224 56.100 -0.069 0.000 0.970 74 R CB -0.212 30.018 30.300 -0.117 0.000 0.864 74 R HN 0.494 nan 8.270 nan 0.000 0.440 75 E N 0.678 120.867 120.200 -0.018 0.000 2.077 75 E HA -0.170 4.179 4.350 -0.003 0.000 0.193 75 E C 2.010 178.625 176.600 0.026 0.000 0.989 75 E CA 1.042 57.476 56.400 0.056 0.000 0.800 75 E CB -0.045 29.713 29.700 0.098 0.000 0.746 75 E HN 0.270 nan 8.360 nan 0.000 0.452 76 L N 0.394 121.527 121.223 -0.151 0.000 2.093 76 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 76 L C 2.499 179.336 176.870 -0.054 0.000 1.085 76 L CA 0.371 54.950 54.840 -0.435 0.000 0.755 76 L CB -0.371 41.305 42.059 -0.637 0.000 0.904 76 L HN 0.189 nan 8.230 nan 0.000 0.435 77 L N 0.027 121.255 121.223 0.009 0.000 2.017 77 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 77 L C 2.765 179.723 176.870 0.147 0.000 1.073 77 L CA 1.693 56.579 54.840 0.077 0.000 0.745 77 L CB -0.487 41.586 42.059 0.024 0.000 0.894 77 L HN 0.068 nan 8.230 nan 0.000 0.432 78 R N -0.573 120.006 120.500 0.131 0.000 2.091 78 R HA -0.216 4.122 4.340 -0.003 0.000 0.238 78 R C 2.216 178.652 176.300 0.227 0.000 1.136 78 R CA 1.523 57.742 56.100 0.199 0.000 0.959 78 R CB -0.384 30.007 30.300 0.151 0.000 0.856 78 R HN 0.452 nan 8.270 nan 0.000 0.437 79 E N 0.995 121.307 120.200 0.188 0.000 2.072 79 E HA -0.127 4.221 4.350 -0.003 0.000 0.191 79 E C 1.817 178.504 176.600 0.144 0.000 0.985 79 E CA 1.594 58.096 56.400 0.170 0.000 0.801 79 E CB -0.172 29.574 29.700 0.076 0.000 0.750 79 E HN 0.289 nan 8.360 nan 0.000 0.452 80 A N 1.064 124.006 122.820 0.204 0.000 1.883 80 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 80 A C 2.304 180.010 177.584 0.203 0.000 1.186 80 A CA 1.489 53.619 52.037 0.156 0.000 0.624 80 A CB -1.507 17.614 19.000 0.202 0.000 0.822 80 A HN 0.707 nan 8.150 nan 0.000 0.444 81 W N 0.554 121.878 121.300 0.039 0.000 2.363 81 W HA -0.178 4.482 4.660 -0.001 0.000 0.296 81 W C 2.431 178.976 176.519 0.043 0.000 1.212 81 W CA 1.575 58.942 57.345 0.036 0.000 1.260 81 W CB -0.159 29.322 29.460 0.035 0.000 1.131 81 W HN 0.360 nan 8.180 nan 0.000 0.530 82 R N 0.724 121.237 120.500 0.022 0.000 2.083 82 R HA -0.183 4.155 4.340 -0.003 0.000 0.237 82 R C 2.305 178.535 176.300 -0.117 0.000 1.137 82 R CA 1.625 57.675 56.100 -0.082 0.000 0.951 82 R CB -0.403 29.918 30.300 0.035 0.000 0.851 82 R HN 0.208 nan 8.270 nan 0.000 0.434 83 R N -0.201 120.264 120.500 -0.059 0.000 2.148 83 R HA -0.012 4.326 4.340 -0.003 0.000 0.223 83 R C 2.339 178.602 176.300 -0.062 0.000 1.088 83 R CA 0.969 57.034 56.100 -0.059 0.000 0.985 83 R CB -0.187 30.079 30.300 -0.055 0.000 0.880 83 R HN 0.293 nan 8.270 nan 0.000 0.451 84 I N 1.074 121.597 120.570 -0.079 0.000 2.252 84 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 84 I C 2.421 178.449 176.117 -0.147 0.000 1.102 84 I CA 1.370 62.640 61.300 -0.050 0.000 1.385 84 I CB -0.177 37.816 38.000 -0.012 0.000 1.064 84 I HN 0.172 nan 8.210 nan 0.000 0.414 85 Q N 0.408 119.936 119.800 -0.453 0.000 2.167 85 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 85 Q C 2.425 178.284 176.000 -0.235 0.000 0.970 85 Q CA 1.406 56.931 55.803 -0.462 0.000 0.855 85 Q CB -0.183 28.156 28.738 -0.666 0.000 0.911 85 Q HN 0.567 nan 8.270 nan 0.000 0.438 86 A N 1.388 124.105 122.820 -0.172 0.000 2.019 86 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 86 A C 1.800 179.326 177.584 -0.098 0.000 1.164 86 A CA 1.153 53.123 52.037 -0.110 0.000 0.644 86 A CB -0.163 18.791 19.000 -0.076 0.000 0.805 86 A HN 0.143 nan 8.150 nan 0.000 0.449 87 K N -1.685 118.668 120.400 -0.079 0.000 2.432 87 K HA 0.129 4.447 4.320 -0.003 0.000 0.196 87 K C 1.009 177.441 176.600 -0.279 0.000 1.038 87 K CA 0.580 56.810 56.287 -0.095 0.000 0.986 87 K CB -0.039 32.506 32.500 0.076 0.000 0.782 87 K HN 0.682 nan 8.250 nan 0.000 0.485 88 G N 0.555 109.195 108.800 -0.267 0.000 2.154 88 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.186 88 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.186 88 G C -0.392 174.294 174.900 -0.357 0.000 1.000 88 G CA -0.530 44.384 45.100 -0.310 0.000 0.664 88 G HN 0.205 nan 8.290 nan 0.000 0.513 89 Y N 1.264 121.491 120.300 -0.121 0.000 2.301 89 Y HA 0.589 5.138 4.550 -0.002 0.000 0.325 89 Y C 1.188 177.028 175.900 -0.101 0.000 1.203 89 Y CA 0.223 58.272 58.100 -0.084 0.000 1.255 89 Y CB 1.511 39.936 38.460 -0.058 0.000 1.232 89 Y HN 0.110 nan 8.280 nan 0.000 0.501 90 T N 3.052 117.741 114.554 0.226 0.000 2.942 90 T HA 0.392 4.740 4.350 -0.003 0.000 0.289 90 T C -1.195 173.764 174.700 0.433 0.000 1.044 90 T CA -0.840 61.414 62.100 0.257 0.000 1.023 90 T CB 1.486 70.456 68.868 0.169 0.000 1.123 90 T HN 0.338 nan 8.240 nan 0.000 0.512 91 L N 2.131 123.647 121.223 0.488 0.000 2.281 91 L HA 0.559 4.897 4.340 -0.003 0.000 0.285 91 L C 1.086 178.050 176.870 0.156 0.000 1.074 91 L CA 0.320 55.339 54.840 0.299 0.000 0.817 91 L CB 0.274 42.373 42.059 0.066 0.000 1.168 91 L HN 0.834 nan 8.230 nan 0.000 0.434 92 G N 4.391 113.263 108.800 0.120 0.000 2.670 92 G HA2 -0.015 3.944 3.960 -0.003 0.000 0.215 92 G HA3 -0.015 3.944 3.960 -0.003 0.000 0.215 92 G C 0.079 175.007 174.900 0.046 0.000 1.359 92 G CA 0.613 45.761 45.100 0.080 0.000 0.897 92 G HN 0.758 nan 8.290 nan 0.000 0.552 93 N N -1.509 117.205 118.700 0.024 0.000 2.708 93 N HA 0.402 5.140 4.740 -0.003 0.000 0.257 93 N C -1.244 174.254 175.510 -0.020 0.000 1.373 93 N CA -0.200 52.849 53.050 -0.002 0.000 0.843 93 N CB 2.118 40.611 38.487 0.010 0.000 1.503 93 N HN 0.786 nan 8.380 nan 0.000 0.504 94 V N -2.268 117.623 119.914 -0.038 0.000 2.823 94 V HA 0.758 4.876 4.120 -0.003 0.000 0.312 94 V C -1.287 174.790 176.094 -0.029 0.000 1.072 94 V CA -0.613 61.661 62.300 -0.043 0.000 0.937 94 V CB 1.644 33.419 31.823 -0.079 0.000 1.013 94 V HN 0.843 nan 8.190 nan 0.000 0.430 95 D N 1.985 122.372 120.400 -0.021 0.000 2.788 95 D HA 0.642 5.280 4.640 -0.003 0.000 0.247 95 D C -1.250 175.041 176.300 -0.015 0.000 1.236 95 D CA -0.137 53.855 54.000 -0.013 0.000 0.898 95 D CB 2.132 42.933 40.800 0.001 0.000 1.401 95 D HN 0.626 nan 8.370 nan 0.000 0.549 96 V N 3.040 122.943 119.914 -0.018 0.000 2.495 96 V HA 0.563 4.681 4.120 -0.003 0.000 0.298 96 V C 0.064 176.153 176.094 -0.009 0.000 1.031 96 V CA -0.607 61.680 62.300 -0.021 0.000 0.871 96 V CB 1.988 33.792 31.823 -0.031 0.000 0.988 96 V HN 0.634 nan 8.190 nan 0.000 0.432 97 T N 6.015 120.569 114.554 -0.000 0.000 2.842 97 T HA 0.550 4.898 4.350 -0.003 0.000 0.308 97 T C -0.133 174.571 174.700 0.006 0.000 1.041 97 T CA -0.106 62.001 62.100 0.011 0.000 0.964 97 T CB 0.380 69.267 68.868 0.032 0.000 0.972 97 T HN 0.388 nan 8.240 nan 0.000 0.460 98 I N 4.078 124.645 120.570 -0.006 0.000 2.396 98 I HA 0.284 4.452 4.170 -0.003 0.000 0.289 98 I C 0.065 176.175 176.117 -0.011 0.000 1.056 98 I CA -0.226 61.064 61.300 -0.017 0.000 1.365 98 I CB 0.546 38.534 38.000 -0.020 0.000 1.407 98 I HN 0.499 nan 8.210 nan 0.000 0.509 99 I N 7.151 127.710 120.570 -0.018 0.000 2.337 99 I HA 0.584 4.753 4.170 -0.003 0.000 0.285 99 I C 0.032 176.120 176.117 -0.047 0.000 1.041 99 I CA -0.063 61.223 61.300 -0.022 0.000 1.199 99 I CB 0.822 38.820 38.000 -0.003 0.000 1.370 99 I HN 0.636 nan 8.210 nan 0.000 0.470 100 A N 4.408 127.209 122.820 -0.032 0.000 2.488 100 A HA 0.465 4.783 4.320 -0.003 0.000 0.295 100 A C 0.075 177.660 177.584 0.002 0.000 1.045 100 A CA -0.494 51.533 52.037 -0.017 0.000 0.703 100 A CB 1.952 20.945 19.000 -0.013 0.000 1.271 100 A HN 0.533 nan 8.150 nan 0.000 0.400 101 Q N 1.036 120.851 119.800 0.024 0.000 2.083 101 Q HA 0.355 4.694 4.340 -0.003 0.000 0.198 101 Q C 0.528 176.554 176.000 0.045 0.000 0.969 101 Q CA 2.220 58.044 55.803 0.035 0.000 0.838 101 Q CB 0.108 28.878 28.738 0.053 0.000 0.900 101 Q HN 1.464 nan 8.270 nan 0.000 0.436 102 A N -0.354 122.495 122.820 0.049 0.000 2.594 102 A HA 0.651 4.970 4.320 -0.003 0.000 0.295 102 A C -2.739 174.732 177.584 -0.189 0.000 1.071 102 A CA -1.358 50.686 52.037 0.012 0.000 0.685 102 A CB 1.044 20.121 19.000 0.128 0.000 1.285 102 A HN 0.090 nan 8.150 nan 0.000 0.405 103 P HA 0.339 nan 4.420 nan 0.000 0.279 103 P C -0.736 176.576 177.300 0.020 0.000 1.282 103 P CA -0.402 62.662 63.100 -0.060 0.000 0.788 103 P CB 0.483 32.154 31.700 -0.049 0.000 1.139 104 K N 0.521 120.970 120.400 0.081 0.000 2.416 104 K HA 0.113 4.431 4.320 -0.003 0.000 0.283 104 K C 1.151 177.844 176.600 0.156 0.000 1.037 104 K CA 0.428 56.766 56.287 0.084 0.000 0.995 104 K CB -0.131 32.409 32.500 0.066 0.000 0.938 104 K HN 0.268 nan 8.250 nan 0.000 0.475 105 M N 3.820 123.486 119.600 0.110 0.000 2.516 105 M HA -0.004 4.474 4.480 -0.003 0.000 0.259 105 M C 1.320 177.671 176.300 0.084 0.000 1.146 105 M CA 0.363 55.760 55.300 0.161 0.000 1.122 105 M CB -0.791 31.851 32.600 0.070 0.000 1.341 105 M HN 0.638 nan 8.290 nan 0.000 0.478 106 L N 2.347 123.563 121.223 -0.011 0.000 1.990 106 L HA -0.119 4.219 4.340 -0.003 0.000 0.213 106 L C -0.820 175.965 176.870 -0.141 0.000 1.072 106 L CA 2.557 57.359 54.840 -0.063 0.000 0.755 106 L CB -1.926 40.100 42.059 -0.056 0.000 0.889 106 L HN 0.102 nan 8.230 nan 0.000 0.432 107 P HA -0.094 nan 4.420 nan 0.000 0.226 107 P C 0.802 177.878 177.300 -0.373 0.000 1.153 107 P CA 1.379 64.257 63.100 -0.370 0.000 0.777 107 P CB -0.172 31.227 31.700 -0.501 0.000 0.794 108 H N -2.013 117.044 119.070 -0.022 0.000 2.592 108 H HA 0.242 4.797 4.556 -0.002 0.000 0.265 108 H C 1.930 177.235 175.328 -0.038 0.000 0.955 108 H CA 0.179 56.212 56.048 -0.024 0.000 1.175 108 H CB -0.105 29.654 29.762 -0.006 0.000 1.433 108 H HN 0.194 nan 8.280 nan 0.000 0.537 109 I N 1.543 122.130 120.570 0.028 0.000 2.202 109 I HA -0.138 4.030 4.170 -0.003 0.000 0.242 109 I C -0.532 175.562 176.117 -0.039 0.000 1.091 109 I CA 0.815 62.115 61.300 -0.000 0.000 1.368 109 I CB -1.100 36.893 38.000 -0.012 0.000 1.058 109 I HN 0.125 nan 8.210 nan 0.000 0.410 110 P HA -0.234 nan 4.420 nan 0.000 0.216 110 P C 1.512 178.729 177.300 -0.139 0.000 1.154 110 P CA 1.425 64.474 63.100 -0.085 0.000 0.865 110 P CB 0.021 31.671 31.700 -0.084 0.000 0.789 111 Q N -1.341 118.355 119.800 -0.173 0.000 2.245 111 Q HA -0.000 4.338 4.340 -0.003 0.000 0.201 111 Q C 2.024 177.772 176.000 -0.420 0.000 0.955 111 Q CA 1.318 56.896 55.803 -0.376 0.000 0.870 111 Q CB -0.787 27.739 28.738 -0.353 0.000 0.945 111 Q HN 0.196 nan 8.270 nan 0.000 0.461 112 M N -0.759 118.766 119.600 -0.126 0.000 2.086 112 M HA -0.162 4.316 4.480 -0.003 0.000 0.261 112 M C 2.038 178.328 176.300 -0.016 0.000 1.067 112 M CA 1.656 56.961 55.300 0.009 0.000 1.116 112 M CB -0.191 32.428 32.600 0.031 0.000 1.348 112 M HN 0.098 nan 8.290 nan 0.000 0.407 113 R N -0.245 120.221 120.500 -0.058 0.000 2.091 113 R HA -0.113 4.225 4.340 -0.003 0.000 0.238 113 R C 2.166 178.429 176.300 -0.062 0.000 1.136 113 R CA 1.349 57.418 56.100 -0.051 0.000 0.959 113 R CB -0.793 29.476 30.300 -0.052 0.000 0.856 113 R HN 0.238 nan 8.270 nan 0.000 0.437 114 V N 0.720 120.555 119.914 -0.132 0.000 2.255 114 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 114 V C 2.071 178.143 176.094 -0.037 0.000 1.051 114 V CA 1.799 64.011 62.300 -0.147 0.000 1.018 114 V CB -0.537 31.113 31.823 -0.288 0.000 0.641 114 V HN 0.130 nan 8.190 nan 0.000 0.445 115 F N -0.234 119.700 119.950 -0.027 0.000 2.134 115 F HA -0.097 4.429 4.527 -0.002 0.000 0.299 115 F C 2.193 177.962 175.800 -0.052 0.000 1.097 115 F CA 1.020 58.999 58.000 -0.033 0.000 1.264 115 F CB -0.935 38.045 39.000 -0.033 0.000 1.001 115 F HN 0.089 nan 8.300 nan 0.000 0.479 116 I N -0.315 120.329 120.570 0.123 0.000 2.202 116 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 116 I C 2.589 178.674 176.117 -0.054 0.000 1.091 116 I CA 1.252 62.555 61.300 0.005 0.000 1.368 116 I CB -0.762 37.220 38.000 -0.031 0.000 1.058 116 I HN 0.056 nan 8.210 nan 0.000 0.410 117 A N 0.249 123.045 122.820 -0.040 0.000 1.972 117 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 117 A C 2.202 179.758 177.584 -0.047 0.000 1.169 117 A CA 1.592 53.590 52.037 -0.065 0.000 0.635 117 A CB -0.543 18.433 19.000 -0.039 0.000 0.810 117 A HN 0.443 nan 8.150 nan 0.000 0.446 118 E N -0.203 120.003 120.200 0.010 0.000 2.051 118 E HA -0.195 4.153 4.350 -0.003 0.000 0.192 118 E C 1.366 177.979 176.600 0.021 0.000 0.991 118 E CA 1.321 57.744 56.400 0.038 0.000 0.799 118 E CB -0.186 29.575 29.700 0.101 0.000 0.748 118 E HN 0.535 nan 8.360 nan 0.000 0.449 119 D N 0.209 120.609 120.400 0.000 0.000 2.183 119 D HA -0.066 4.572 4.640 -0.003 0.000 0.203 119 D C 1.670 177.914 176.300 -0.093 0.000 0.969 119 D CA 0.775 54.769 54.000 -0.010 0.000 0.842 119 D CB 0.091 40.878 40.800 -0.022 0.000 0.957 119 D HN 0.152 nan 8.370 nan 0.000 0.484 120 L N -0.584 120.477 121.223 -0.270 0.000 2.607 120 L HA 0.241 4.579 4.340 -0.003 0.000 0.228 120 L C 0.958 177.677 176.870 -0.251 0.000 1.123 120 L CA 0.051 54.473 54.840 -0.697 0.000 0.890 120 L CB -0.010 41.547 42.059 -0.837 0.000 1.103 120 L HN 0.035 nan 8.230 nan 0.000 0.468 121 G N 1.494 110.268 108.800 -0.044 0.000 2.338 121 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.296 121 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.296 121 G C 0.076 174.943 174.900 -0.054 0.000 1.040 121 G CA 0.323 45.444 45.100 0.036 0.000 1.004 121 G HN 0.511 nan 8.290 nan 0.000 0.509 122 C N -2.325 116.888 119.300 -0.145 0.000 3.259 122 C HA 0.924 5.383 4.460 -0.003 0.000 0.328 122 C C 0.407 175.238 174.990 -0.264 0.000 1.425 122 C CA -1.703 57.168 59.018 -0.246 0.000 1.465 122 C CB 0.930 28.574 27.740 -0.160 0.000 1.890 122 C HN 0.552 nan 8.230 nan 0.000 0.450 123 H N 0.461 119.529 119.070 -0.004 0.000 2.508 123 H HA 0.358 4.912 4.556 -0.003 0.000 0.358 123 H C 1.382 176.698 175.328 -0.021 0.000 1.212 123 H CA -0.675 55.369 56.048 -0.007 0.000 1.356 123 H CB 0.460 30.222 29.762 0.000 0.000 1.525 123 H HN 0.465 nan 8.280 nan 0.000 0.578 124 M N 0.593 120.264 119.600 0.117 0.000 2.106 124 M HA -0.194 4.285 4.480 -0.003 0.000 0.259 124 M C 1.307 177.627 176.300 0.033 0.000 1.068 124 M CA 1.525 56.849 55.300 0.041 0.000 1.100 124 M CB -0.659 31.954 32.600 0.021 0.000 1.351 124 M HN 0.696 nan 8.290 nan 0.000 0.404 125 D N 0.271 120.704 120.400 0.056 0.000 2.310 125 D HA -0.121 4.518 4.640 -0.003 0.000 0.212 125 D C 1.059 177.378 176.300 0.032 0.000 0.965 125 D CA 0.802 54.821 54.000 0.033 0.000 0.879 125 D CB 0.058 40.873 40.800 0.024 0.000 0.921 125 D HN 0.247 nan 8.370 nan 0.000 0.510 126 D N -0.792 119.634 120.400 0.043 0.000 2.355 126 D HA 0.026 4.665 4.640 -0.003 0.000 0.218 126 D C -0.240 176.049 176.300 -0.017 0.000 1.004 126 D CA 0.260 54.271 54.000 0.017 0.000 0.880 126 D CB 0.748 41.557 40.800 0.016 0.000 0.911 126 D HN 0.037 nan 8.370 nan 0.000 0.528 127 V N 1.429 121.331 119.914 -0.019 0.000 2.407 127 V HA 0.285 4.403 4.120 -0.003 0.000 0.291 127 V C -0.390 175.689 176.094 -0.024 0.000 1.018 127 V CA -0.977 61.301 62.300 -0.035 0.000 0.842 127 V CB 1.644 33.438 31.823 -0.048 0.000 0.996 127 V HN -0.110 nan 8.190 nan 0.000 0.426 128 N N 3.484 122.170 118.700 -0.023 0.000 2.342 128 N HA 0.706 5.444 4.740 -0.003 0.000 0.293 128 N C -1.273 174.226 175.510 -0.019 0.000 1.026 128 N CA -0.290 52.750 53.050 -0.018 0.000 0.857 128 N CB 2.004 40.484 38.487 -0.011 0.000 1.256 128 N HN 0.394 nan 8.380 nan 0.000 0.484 129 V N 3.394 123.297 119.914 -0.018 0.000 2.588 129 V HA 0.539 4.658 4.120 -0.003 0.000 0.304 129 V C -0.352 175.736 176.094 -0.011 0.000 1.042 129 V CA -0.769 61.522 62.300 -0.015 0.000 0.877 129 V CB 1.494 33.307 31.823 -0.015 0.000 0.996 129 V HN 0.773 nan 8.190 nan 0.000 0.425 130 K N 3.380 123.776 120.400 -0.007 0.000 2.480 130 K HA 0.984 5.303 4.320 -0.003 0.000 0.258 130 K C -1.085 175.514 176.600 -0.002 0.000 0.990 130 K CA -0.837 55.447 56.287 -0.005 0.000 0.857 130 K CB 2.849 35.348 32.500 -0.002 0.000 1.384 130 K HN 0.753 nan 8.250 nan 0.000 0.446 131 A N 0.507 123.326 122.820 -0.001 0.000 2.413 131 A HA 0.757 5.075 4.320 -0.003 0.000 0.307 131 A C -1.105 176.479 177.584 0.001 0.000 1.087 131 A CA -0.651 51.386 52.037 0.001 0.000 0.750 131 A CB 2.173 21.176 19.000 0.004 0.000 1.296 131 A HN 0.732 nan 8.150 nan 0.000 0.423 132 T N -0.214 114.339 114.554 -0.001 0.000 2.853 132 T HA 0.670 5.018 4.350 -0.003 0.000 0.311 132 T C -0.245 174.450 174.700 -0.008 0.000 1.307 132 T CA 0.294 62.393 62.100 -0.002 0.000 1.019 132 T CB 1.400 70.268 68.868 0.000 0.000 1.264 132 T HN 1.503 nan 8.240 nan 0.000 0.497 133 T N -0.485 114.064 114.554 -0.008 0.000 2.936 133 T HA 0.537 4.885 4.350 -0.003 0.000 0.282 133 T C 0.972 175.658 174.700 -0.024 0.000 1.003 133 T CA -0.039 62.053 62.100 -0.014 0.000 1.005 133 T CB 1.085 69.951 68.868 -0.005 0.000 1.097 133 T HN 0.722 nan 8.240 nan 0.000 0.532 134 T N -1.480 113.051 114.554 -0.038 0.000 3.243 134 T HA 0.244 4.592 4.350 -0.003 0.000 0.264 134 T C -0.008 174.675 174.700 -0.027 0.000 1.000 134 T CA -0.625 61.448 62.100 -0.044 0.000 0.901 134 T CB -0.624 68.194 68.868 -0.085 0.000 1.083 134 T HN 0.756 nan 8.240 nan 0.000 0.559 135 E N 2.002 122.193 120.200 -0.015 0.000 2.297 135 E HA -0.231 4.117 4.350 -0.003 0.000 0.228 135 E C 0.274 176.873 176.600 -0.002 0.000 1.213 135 E CA 0.762 57.158 56.400 -0.005 0.000 0.712 135 E CB -1.986 27.711 29.700 -0.004 0.000 1.202 135 E HN 0.815 nan 8.360 nan 0.000 0.376 136 K N -1.910 118.489 120.400 -0.001 0.000 3.274 136 K HA -0.227 4.091 4.320 -0.003 0.000 0.300 136 K C 0.344 176.947 176.600 0.005 0.000 1.230 136 K CA 1.261 57.552 56.287 0.008 0.000 0.884 136 K CB -1.166 31.344 32.500 0.015 0.000 1.242 136 K HN 0.308 nan 8.250 nan 0.000 0.467 137 L N 0.245 121.462 121.223 -0.010 0.000 2.344 137 L HA 0.610 4.948 4.340 -0.003 0.000 0.272 137 L C 1.179 178.028 176.870 -0.034 0.000 1.035 137 L CA 0.195 55.030 54.840 -0.009 0.000 0.807 137 L CB 1.608 43.662 42.059 -0.009 0.000 1.237 137 L HN 0.300 nan 8.230 nan 0.000 0.442 138 G N 1.027 109.823 108.800 -0.006 0.000 2.796 138 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.226 138 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.226 138 G C 0.051 174.956 174.900 0.008 0.000 1.381 138 G CA 0.333 45.428 45.100 -0.010 0.000 0.867 138 G HN 0.849 nan 8.290 nan 0.000 0.552 139 F N -0.666 119.317 119.950 0.054 0.000 2.234 139 F HA 0.055 4.583 4.527 0.000 0.000 0.299 139 F C 2.680 178.522 175.800 0.071 0.000 1.087 139 F CA 2.104 60.140 58.000 0.060 0.000 1.340 139 F CB -1.261 37.768 39.000 0.049 0.000 1.031 139 F HN 0.779 nan 8.300 nan 0.000 0.500 140 T N -1.990 112.204 114.554 -0.601 0.000 2.812 140 T HA 0.051 4.399 4.350 -0.003 0.000 0.264 140 T C 2.241 176.893 174.700 -0.080 0.000 1.042 140 T CA 0.971 62.877 62.100 -0.322 0.000 1.140 140 T CB -1.399 67.201 68.868 -0.446 0.000 0.870 140 T HN 0.388 nan 8.240 nan 0.000 0.445 141 G N 1.165 109.910 108.800 -0.092 0.000 2.443 141 G HA2 -0.091 3.868 3.960 -0.003 0.000 0.219 141 G HA3 -0.091 3.868 3.960 -0.003 0.000 0.219 141 G C 1.757 176.680 174.900 0.039 0.000 1.131 141 G CA -0.098 44.992 45.100 -0.016 0.000 0.775 141 G HN 0.496 nan 8.290 nan 0.000 0.547 142 R N 0.031 120.570 120.500 0.065 0.000 2.313 142 R HA 0.201 4.539 4.340 -0.003 0.000 0.199 142 R C 1.614 178.000 176.300 0.144 0.000 0.958 142 R CA 0.391 56.550 56.100 0.099 0.000 1.047 142 R CB 0.074 30.441 30.300 0.111 0.000 0.955 142 R HN 0.326 nan 8.270 nan 0.000 0.481 143 G N 1.687 110.596 108.800 0.181 0.000 2.198 143 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.260 143 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.260 143 G C 0.461 175.636 174.900 0.458 0.000 1.025 143 G CA 0.511 45.785 45.100 0.291 0.000 0.769 143 G HN 0.478 nan 8.290 nan 0.000 0.507 144 E N -0.634 119.805 120.200 0.398 0.000 2.299 144 E HA 0.367 4.716 4.350 -0.003 0.000 0.193 144 E C 1.476 178.287 176.600 0.351 0.000 0.998 144 E CA 0.611 57.252 56.400 0.400 0.000 0.851 144 E CB 0.426 30.306 29.700 0.300 0.000 0.795 144 E HN 0.873 nan 8.360 nan 0.000 0.492 145 G N 0.418 109.336 108.800 0.197 0.000 2.495 145 G HA2 0.496 4.454 3.960 -0.003 0.000 0.294 145 G HA3 0.496 4.454 3.960 -0.003 0.000 0.294 145 G C -1.707 173.055 174.900 -0.229 0.000 1.397 145 G CA -0.943 43.973 45.100 -0.307 0.000 0.790 145 G HN -0.019 nan 8.290 nan 0.000 0.486 146 I N 0.857 121.239 120.570 -0.314 0.000 2.433 146 I HA 0.634 4.802 4.170 -0.003 0.000 0.292 146 I C 0.523 176.589 176.117 -0.086 0.000 1.001 146 I CA -0.802 60.397 61.300 -0.168 0.000 1.119 146 I CB 1.995 39.876 38.000 -0.199 0.000 1.289 146 I HN 0.729 nan 8.210 nan 0.000 0.438 147 A N 4.917 127.695 122.820 -0.070 0.000 2.299 147 A HA 0.809 5.127 4.320 -0.003 0.000 0.332 147 A C -1.036 176.467 177.584 -0.136 0.000 1.131 147 A CA -0.459 51.507 52.037 -0.118 0.000 0.844 147 A CB 1.644 20.661 19.000 0.028 0.000 1.251 147 A HN 0.823 nan 8.150 nan 0.000 0.486 148 C N 0.676 119.833 119.300 -0.239 0.000 2.891 148 C HA 0.646 5.104 4.460 -0.003 0.000 0.342 148 C C -1.201 173.756 174.990 -0.054 0.000 1.126 148 C CA -0.515 58.434 59.018 -0.114 0.000 1.322 148 C CB 0.828 28.499 27.740 -0.116 0.000 1.763 148 C HN 0.896 nan 8.230 nan 0.000 0.491 149 E N 2.808 123.046 120.200 0.063 0.000 2.195 149 E HA 0.706 5.054 4.350 -0.003 0.000 0.271 149 E C -0.631 175.950 176.600 -0.033 0.000 0.923 149 E CA -0.429 56.023 56.400 0.086 0.000 0.790 149 E CB 2.162 31.983 29.700 0.200 0.000 1.155 149 E HN 0.871 nan 8.360 nan 0.000 0.402 150 A N 1.745 124.476 122.820 -0.147 0.000 2.455 150 A HA 0.594 4.912 4.320 -0.003 0.000 0.300 150 A C -0.641 176.867 177.584 -0.127 0.000 1.040 150 A CA -0.751 51.220 52.037 -0.110 0.000 0.697 150 A CB 1.352 20.296 19.000 -0.092 0.000 1.265 150 A HN 0.370 nan 8.150 nan 0.000 0.407 151 V N -1.042 118.851 119.914 -0.034 0.000 2.815 151 V HA 1.010 5.129 4.120 -0.003 0.000 0.314 151 V C -0.025 176.066 176.094 -0.005 0.000 1.064 151 V CA -0.363 61.942 62.300 0.008 0.000 0.952 151 V CB 1.296 33.153 31.823 0.057 0.000 1.020 151 V HN 2.109 nan 8.190 nan 0.000 0.439 152 A N 3.720 126.542 122.820 0.004 0.000 2.455 152 A HA 0.850 5.168 4.320 -0.003 0.000 0.300 152 A C -1.518 176.072 177.584 0.011 0.000 1.040 152 A CA -0.563 51.471 52.037 -0.005 0.000 0.697 152 A CB 1.728 20.718 19.000 -0.017 0.000 1.265 152 A HN 1.077 nan 8.150 nan 0.000 0.407 153 L N 2.371 123.605 121.223 0.018 0.000 2.296 153 L HA 0.660 4.998 4.340 -0.003 0.000 0.286 153 L C -0.710 176.194 176.870 0.057 0.000 1.023 153 L CA -0.193 54.667 54.840 0.033 0.000 0.812 153 L CB 1.149 43.230 42.059 0.037 0.000 1.223 153 L HN 0.686 nan 8.230 nan 0.000 0.421 154 L N 5.114 126.375 121.223 0.063 0.000 2.330 154 L HA 0.601 4.939 4.340 -0.003 0.000 0.271 154 L C -0.647 176.328 176.870 0.174 0.000 1.013 154 L CA -0.750 54.165 54.840 0.124 0.000 0.816 154 L CB 2.095 44.168 42.059 0.024 0.000 1.287 154 L HN 0.464 nan 8.230 nan 0.000 0.435 155 I N 1.733 122.443 120.570 0.233 0.000 2.474 155 I HA 0.427 4.595 4.170 -0.003 0.000 0.294 155 I C -0.282 175.975 176.117 0.233 0.000 1.005 155 I CA -0.440 60.979 61.300 0.199 0.000 1.113 155 I CB 2.103 40.185 38.000 0.137 0.000 1.289 155 I HN 0.544 nan 8.210 nan 0.000 0.436 156 K N 0.000 120.489 120.400 0.148 0.000 2.780 156 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 156 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 156 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543