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 3m8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFTVSFEYQG RKTVVAPINH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAG 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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 N N 1.741 120.417 118.700 -0.039 0.000 2.453 2 N HA 0.222 4.961 4.740 -0.002 0.000 0.253 2 N C -0.452 175.008 175.510 -0.084 0.000 1.252 2 N CA 0.498 53.499 53.050 -0.082 0.000 0.917 2 N CB 1.147 39.564 38.487 -0.117 0.000 1.117 2 N HN 0.660 nan 8.380 nan 0.000 0.442 3 T N -1.691 112.814 114.554 -0.082 0.000 2.913 3 T HA 0.246 4.595 4.350 -0.002 0.000 0.287 3 T C -1.653 172.994 174.700 -0.088 0.000 1.008 3 T CA -1.570 60.492 62.100 -0.063 0.000 1.067 3 T CB 1.765 70.608 68.868 -0.042 0.000 0.996 3 T HN 0.270 nan 8.240 nan 0.000 0.513 4 P HA -0.067 nan 4.420 nan 0.000 0.218 4 P C 0.959 178.203 177.300 -0.093 0.000 1.149 4 P CA 1.032 64.078 63.100 -0.091 0.000 0.817 4 P CB 0.184 31.852 31.700 -0.052 0.000 0.785 5 E N -0.885 119.279 120.200 -0.060 0.000 2.051 5 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 5 E C 2.165 178.727 176.600 -0.063 0.000 0.991 5 E CA 1.244 57.614 56.400 -0.050 0.000 0.799 5 E CB -1.358 28.327 29.700 -0.025 0.000 0.748 5 E HN 0.454 nan 8.360 nan 0.000 0.449 6 H N 0.107 119.084 119.070 -0.153 0.000 2.321 6 H HA 0.006 4.561 4.556 -0.002 0.000 0.300 6 H C 1.858 177.033 175.328 -0.255 0.000 1.087 6 H CA 1.927 57.868 56.048 -0.178 0.000 1.319 6 H CB -0.110 29.535 29.762 -0.196 0.000 1.379 6 H HN 0.067 nan 8.280 nan 0.000 0.501 7 M N -0.459 118.818 119.600 -0.539 0.000 2.159 7 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 7 M C 2.114 178.235 176.300 -0.298 0.000 1.063 7 M CA 2.013 56.872 55.300 -0.735 0.000 1.110 7 M CB -0.165 31.967 32.600 -0.780 0.000 1.374 7 M HN 0.334 nan 8.290 nan 0.000 0.411 8 T N 0.794 115.221 114.554 -0.212 0.000 2.812 8 T HA -0.022 4.327 4.350 -0.002 0.000 0.264 8 T C 1.949 176.560 174.700 -0.149 0.000 1.042 8 T CA 1.359 63.373 62.100 -0.143 0.000 1.140 8 T CB -0.293 68.515 68.868 -0.099 0.000 0.870 8 T HN 0.484 nan 8.240 nan 0.000 0.445 9 A N 1.157 123.881 122.820 -0.159 0.000 1.908 9 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 9 A C 2.571 180.066 177.584 -0.149 0.000 1.181 9 A CA 1.538 53.493 52.037 -0.135 0.000 0.627 9 A CB -1.147 17.787 19.000 -0.110 0.000 0.818 9 A HN 0.351 nan 8.150 nan 0.000 0.445 10 V N -0.438 119.345 119.914 -0.219 0.000 2.343 10 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 10 V C 2.586 178.658 176.094 -0.036 0.000 1.051 10 V CA 1.980 64.198 62.300 -0.136 0.000 1.036 10 V CB -0.719 31.036 31.823 -0.114 0.000 0.654 10 V HN 0.390 nan 8.190 nan 0.000 0.451 11 V N -0.317 119.553 119.914 -0.073 0.000 2.295 11 V HA -0.338 3.781 4.120 -0.002 0.000 0.246 11 V C 2.463 178.414 176.094 -0.239 0.000 1.049 11 V CA 2.209 64.332 62.300 -0.295 0.000 1.024 11 V CB -0.744 30.711 31.823 -0.613 0.000 0.648 11 V HN 0.608 nan 8.190 nan 0.000 0.447 12 Q N -0.503 119.196 119.800 -0.169 0.000 2.124 12 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 12 Q C 2.456 178.419 176.000 -0.063 0.000 0.977 12 Q CA 1.305 57.041 55.803 -0.112 0.000 0.850 12 Q CB -0.230 28.457 28.738 -0.084 0.000 0.901 12 Q HN 0.590 nan 8.270 nan 0.000 0.429 13 R N -0.468 120.006 120.500 -0.045 0.000 2.115 13 R HA -0.126 4.213 4.340 -0.002 0.000 0.226 13 R C 2.050 178.357 176.300 0.012 0.000 1.100 13 R CA 0.998 57.084 56.100 -0.023 0.000 0.980 13 R CB -0.274 30.008 30.300 -0.029 0.000 0.875 13 R HN 0.306 nan 8.270 nan 0.000 0.445 14 Y N 1.577 121.814 120.300 -0.105 0.000 2.145 14 Y HA -0.231 4.318 4.550 -0.002 0.000 0.286 14 Y C 2.167 178.031 175.900 -0.060 0.000 1.145 14 Y CA 1.307 59.363 58.100 -0.075 0.000 1.148 14 Y CB -0.336 38.121 38.460 -0.005 0.000 0.981 14 Y HN -0.272 nan 8.280 nan 0.000 0.507 15 V N 0.444 120.305 119.914 -0.087 0.000 2.343 15 V HA -0.335 3.784 4.120 -0.002 0.000 0.247 15 V C 2.660 178.696 176.094 -0.096 0.000 1.051 15 V CA 1.924 64.148 62.300 -0.125 0.000 1.036 15 V CB -1.591 30.196 31.823 -0.060 0.000 0.654 15 V HN 0.568 nan 8.190 nan 0.000 0.451 16 A N -0.196 122.584 122.820 -0.067 0.000 1.930 16 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 16 A C 2.421 179.970 177.584 -0.059 0.000 1.175 16 A CA 1.857 53.866 52.037 -0.047 0.000 0.627 16 A CB -0.712 18.268 19.000 -0.033 0.000 0.815 16 A HN 0.556 nan 8.150 nan 0.000 0.443 17 A N -0.090 122.681 122.820 -0.082 0.000 1.877 17 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 17 A C 2.158 179.679 177.584 -0.105 0.000 1.186 17 A CA 1.539 53.525 52.037 -0.086 0.000 0.620 17 A CB -0.650 18.294 19.000 -0.093 0.000 0.822 17 A HN 0.468 nan 8.150 nan 0.000 0.443 18 L N -0.194 120.926 121.223 -0.171 0.000 2.042 18 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 18 L C 2.269 179.110 176.870 -0.048 0.000 1.076 18 L CA 1.270 56.033 54.840 -0.128 0.000 0.749 18 L CB -0.575 41.377 42.059 -0.178 0.000 0.893 18 L HN 0.391 nan 8.230 nan 0.000 0.432 19 N N -0.029 118.648 118.700 -0.038 0.000 2.309 19 N HA -0.102 4.637 4.740 -0.002 0.000 0.182 19 N C 1.633 177.139 175.510 -0.006 0.000 1.018 19 N CA 1.392 54.439 53.050 -0.006 0.000 0.876 19 N CB -0.046 38.442 38.487 0.001 0.000 0.972 19 N HN 0.311 nan 8.380 nan 0.000 0.434 20 A N -0.146 122.663 122.820 -0.018 0.000 2.218 20 A HA 0.377 4.696 4.320 -0.002 0.000 0.209 20 A C 1.419 178.998 177.584 -0.010 0.000 1.168 20 A CA 0.707 52.737 52.037 -0.011 0.000 0.804 20 A CB -0.265 18.727 19.000 -0.014 0.000 0.834 20 A HN 0.263 nan 8.150 nan 0.000 0.482 21 G N 0.253 109.045 108.800 -0.014 0.000 2.198 21 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 21 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 21 G C 0.001 174.894 174.900 -0.011 0.000 1.025 21 G CA 0.495 45.589 45.100 -0.010 0.000 0.769 21 G HN 0.596 nan 8.290 nan 0.000 0.507 22 D N 0.154 120.541 120.400 -0.021 0.000 2.558 22 D HA 0.341 4.979 4.640 -0.002 0.000 0.221 22 D C 1.707 177.996 176.300 -0.018 0.000 1.143 22 D CA -0.570 53.420 54.000 -0.017 0.000 1.010 22 D CB 0.044 40.831 40.800 -0.021 0.000 1.068 22 D HN 0.155 nan 8.370 nan 0.000 0.511 23 L N 2.794 124.016 121.223 -0.002 0.000 2.013 23 L HA -0.184 4.155 4.340 -0.002 0.000 0.212 23 L C 1.367 178.247 176.870 0.016 0.000 1.073 23 L CA 1.959 56.807 54.840 0.013 0.000 0.753 23 L CB -0.315 41.764 42.059 0.033 0.000 0.890 23 L HN 0.231 nan 8.230 nan 0.000 0.432 24 D N -0.408 120.002 120.400 0.016 0.000 2.149 24 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 24 D C 2.112 178.423 176.300 0.019 0.000 0.990 24 D CA 1.438 55.451 54.000 0.022 0.000 0.839 24 D CB -0.542 40.269 40.800 0.017 0.000 0.948 24 D HN 0.563 nan 8.370 nan 0.000 0.460 25 G N 0.536 109.339 108.800 0.004 0.000 2.432 25 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.219 25 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.219 25 G C 1.804 176.703 174.900 -0.001 0.000 1.135 25 G CA 0.223 45.322 45.100 -0.002 0.000 0.767 25 G HN 0.257 nan 8.290 nan 0.000 0.550 26 I N 0.088 120.647 120.570 -0.018 0.000 2.193 26 I HA -0.092 4.077 4.170 -0.002 0.000 0.240 26 I C 2.745 178.921 176.117 0.098 0.000 1.084 26 I CA 0.360 61.644 61.300 -0.026 0.000 1.365 26 I CB -0.173 37.684 38.000 -0.239 0.000 1.064 26 I HN -0.001 nan 8.210 nan 0.000 0.410 27 V N 1.123 121.092 119.914 0.092 0.000 2.392 27 V HA -0.301 3.818 4.120 -0.002 0.000 0.249 27 V C 2.609 178.817 176.094 0.191 0.000 1.059 27 V CA 1.922 64.329 62.300 0.179 0.000 1.051 27 V CB -1.005 30.878 31.823 0.101 0.000 0.658 27 V HN 0.513 nan 8.190 nan 0.000 0.455 28 A N -0.404 122.472 122.820 0.094 0.000 2.178 28 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 28 A C 2.077 179.676 177.584 0.025 0.000 1.157 28 A CA 1.300 53.372 52.037 0.058 0.000 0.689 28 A CB -0.519 18.499 19.000 0.030 0.000 0.787 28 A HN 0.581 nan 8.150 nan 0.000 0.465 29 L N -2.144 119.070 121.223 -0.014 0.000 2.313 29 L HA 0.095 4.434 4.340 -0.002 0.000 0.214 29 L C 0.185 176.828 176.870 -0.378 0.000 1.119 29 L CA 0.032 54.728 54.840 -0.241 0.000 0.809 29 L CB -0.259 41.526 42.059 -0.456 0.000 0.933 29 L HN 0.285 nan 8.230 nan 0.000 0.449 30 F N 0.113 119.984 119.950 -0.132 0.000 2.397 30 F HA 0.531 5.057 4.527 -0.002 0.000 0.331 30 F C 0.907 176.659 175.800 -0.079 0.000 1.090 30 F CA -1.064 56.851 58.000 -0.142 0.000 1.065 30 F CB 0.785 39.730 39.000 -0.092 0.000 1.184 30 F HN -0.205 nan 8.300 nan 0.000 0.499 31 A N 1.777 124.658 122.820 0.102 0.000 2.448 31 A HA 0.064 4.383 4.320 -0.002 0.000 0.239 31 A C 1.470 179.104 177.584 0.084 0.000 1.080 31 A CA 0.070 52.149 52.037 0.070 0.000 0.779 31 A CB -0.041 18.984 19.000 0.042 0.000 1.026 31 A HN 0.894 nan 8.150 nan 0.000 0.499 32 D N 0.851 121.282 120.400 0.052 0.000 2.172 32 D HA -0.232 4.406 4.640 -0.002 0.000 0.196 32 D C 0.358 176.675 176.300 0.028 0.000 0.999 32 D CA 1.855 55.877 54.000 0.037 0.000 0.856 32 D CB -0.272 40.544 40.800 0.026 0.000 0.934 32 D HN 0.632 nan 8.370 nan 0.000 0.453 33 D N -0.061 120.356 120.400 0.028 0.000 2.501 33 D HA 0.364 5.002 4.640 -0.002 0.000 0.226 33 D C 0.447 176.760 176.300 0.021 0.000 1.198 33 D CA -0.468 53.542 54.000 0.017 0.000 0.830 33 D CB -0.235 40.573 40.800 0.014 0.000 1.014 33 D HN 0.343 nan 8.370 nan 0.000 0.496 34 A N 0.761 123.605 122.820 0.041 0.000 2.475 34 A HA 0.480 4.799 4.320 -0.002 0.000 0.239 34 A C 0.740 178.324 177.584 -0.000 0.000 1.087 34 A CA 0.332 52.405 52.037 0.061 0.000 0.779 34 A CB -0.022 19.095 19.000 0.195 0.000 1.036 34 A HN 0.431 nan 8.150 nan 0.000 0.506 35 T N -1.986 112.573 114.554 0.008 0.000 2.900 35 T HA 0.611 4.960 4.350 -0.002 0.000 0.295 35 T C -0.851 173.817 174.700 -0.054 0.000 1.044 35 T CA -0.711 61.361 62.100 -0.046 0.000 0.995 35 T CB 1.353 70.203 68.868 -0.030 0.000 1.072 35 T HN 0.714 nan 8.240 nan 0.000 0.473 36 V N 2.199 122.013 119.914 -0.166 0.000 2.409 36 V HA 0.542 4.660 4.120 -0.002 0.000 0.291 36 V C -0.169 175.776 176.094 -0.249 0.000 1.020 36 V CA -0.660 61.505 62.300 -0.226 0.000 0.848 36 V CB 1.402 32.929 31.823 -0.494 0.000 0.990 36 V HN 1.056 nan 8.190 nan 0.000 0.430 37 E N 3.888 124.007 120.200 -0.136 0.000 2.207 37 E HA 0.416 4.765 4.350 -0.002 0.000 0.250 37 E C -1.624 174.934 176.600 -0.070 0.000 0.890 37 E CA -0.371 55.961 56.400 -0.114 0.000 0.749 37 E CB 0.956 30.623 29.700 -0.054 0.000 1.193 37 E HN 0.706 nan 8.360 nan 0.000 0.423 38 D N 6.045 126.384 120.400 -0.101 0.000 2.478 38 D HA 0.274 4.913 4.640 -0.002 0.000 0.240 38 D C -2.661 173.721 176.300 0.137 0.000 1.364 38 D CA -1.736 52.310 54.000 0.077 0.000 0.987 38 D CB 1.758 42.619 40.800 0.102 0.000 1.328 38 D HN 0.215 nan 8.370 nan 0.000 0.584 39 P HA 0.227 nan 4.420 nan 0.000 0.278 39 P C 0.006 177.227 177.300 -0.131 0.000 1.266 39 P CA -0.606 62.413 63.100 -0.134 0.000 0.807 39 P CB 0.841 32.127 31.700 -0.689 0.000 1.094 40 V N 0.587 120.417 119.914 -0.141 0.000 2.720 40 V HA 0.206 4.325 4.120 -0.002 0.000 0.307 40 V C 1.818 177.836 176.094 -0.127 0.000 1.071 40 V CA 2.351 64.588 62.300 -0.105 0.000 1.199 40 V CB -0.431 31.340 31.823 -0.087 0.000 0.900 40 V HN 1.101 nan 8.190 nan 0.000 0.494 41 G N 3.574 112.320 108.800 -0.090 0.000 2.258 41 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.233 41 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.233 41 G C 0.482 175.340 174.900 -0.071 0.000 1.006 41 G CA 0.452 45.504 45.100 -0.080 0.000 0.620 41 G HN 1.367 nan 8.290 nan 0.000 0.511 42 S N 0.472 116.127 115.700 -0.076 0.000 2.624 42 S HA 0.580 5.049 4.470 -0.002 0.000 0.263 42 S C 0.106 174.673 174.600 -0.054 0.000 1.287 42 S CA 0.283 58.448 58.200 -0.058 0.000 0.990 42 S CB 1.252 64.424 63.200 -0.047 0.000 0.950 42 S HN 0.413 nan 8.310 nan 0.000 0.561 43 E N 2.396 122.569 120.200 -0.045 0.000 2.344 43 E HA 0.311 4.660 4.350 -0.002 0.000 0.270 43 E C -2.137 174.422 176.600 -0.067 0.000 1.021 43 E CA -1.614 54.759 56.400 -0.046 0.000 0.887 43 E CB -0.046 29.634 29.700 -0.034 0.000 0.997 43 E HN 0.498 nan 8.360 nan 0.000 0.429 44 P HA 0.057 nan 4.420 nan 0.000 0.271 44 P C -0.802 176.436 177.300 -0.103 0.000 1.216 44 P CA -0.294 62.748 63.100 -0.096 0.000 0.771 44 P CB 0.632 32.291 31.700 -0.069 0.000 0.864 45 R N 1.580 121.986 120.500 -0.156 0.000 2.368 45 R HA 0.528 4.867 4.340 -0.002 0.000 0.302 45 R C 0.363 176.588 176.300 -0.124 0.000 1.002 45 R CA -0.697 55.322 56.100 -0.136 0.000 0.929 45 R CB 0.294 30.478 30.300 -0.193 0.000 1.073 45 R HN 0.587 nan 8.270 nan 0.000 0.464 46 S N -0.296 115.355 115.700 -0.081 0.000 2.548 46 S HA 0.833 5.302 4.470 -0.002 0.000 0.286 46 S C -0.008 174.562 174.600 -0.050 0.000 1.098 46 S CA -0.199 57.961 58.200 -0.067 0.000 0.930 46 S CB 2.307 65.480 63.200 -0.045 0.000 1.070 46 S HN 1.106 nan 8.310 nan 0.000 0.480 47 G N 1.427 110.199 108.800 -0.046 0.000 2.690 47 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.686 47 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.686 47 G C 0.329 175.208 174.900 -0.035 0.000 1.277 47 G CA -0.223 44.860 45.100 -0.027 0.000 0.799 47 G HN 1.119 nan 8.290 nan 0.000 0.613 48 T N 1.051 115.597 114.554 -0.013 0.000 2.665 48 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 48 T C 2.897 177.599 174.700 0.003 0.000 1.035 48 T CA 3.262 65.361 62.100 -0.002 0.000 1.151 48 T CB -0.466 68.413 68.868 0.019 0.000 0.862 48 T HN 1.687 nan 8.240 nan 0.000 0.438 49 A N 1.430 124.253 122.820 0.004 0.000 1.855 49 A HA 0.213 4.531 4.320 -0.002 0.000 0.215 49 A C 2.698 180.290 177.584 0.014 0.000 1.191 49 A CA 1.829 53.873 52.037 0.012 0.000 0.613 49 A CB -1.219 17.786 19.000 0.008 0.000 0.829 49 A HN 0.519 nan 8.150 nan 0.000 0.442 50 A N -0.366 122.454 122.820 0.000 0.000 1.933 50 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 50 A C 2.128 179.722 177.584 0.017 0.000 1.175 50 A CA 1.615 53.653 52.037 0.002 0.000 0.628 50 A CB -0.559 18.427 19.000 -0.023 0.000 0.814 50 A HN 0.503 nan 8.150 nan 0.000 0.444 51 I N -1.361 119.197 120.570 -0.019 0.000 2.333 51 I HA -0.166 4.003 4.170 -0.002 0.000 0.246 51 I C 2.654 178.865 176.117 0.158 0.000 1.106 51 I CA 1.293 62.580 61.300 -0.022 0.000 1.411 51 I CB -0.249 37.618 38.000 -0.222 0.000 1.082 51 I HN 0.366 nan 8.210 nan 0.000 0.420 52 R N 1.318 121.883 120.500 0.108 0.000 2.091 52 R HA -0.224 4.115 4.340 -0.002 0.000 0.238 52 R C 2.001 178.380 176.300 0.131 0.000 1.136 52 R CA 1.875 58.059 56.100 0.140 0.000 0.959 52 R CB -0.103 30.244 30.300 0.078 0.000 0.856 52 R HN 0.370 nan 8.270 nan 0.000 0.437 53 E N -0.407 119.845 120.200 0.087 0.000 2.106 53 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 53 E C 1.623 178.248 176.600 0.043 0.000 0.984 53 E CA 1.248 57.680 56.400 0.054 0.000 0.806 53 E CB -0.234 29.486 29.700 0.035 0.000 0.750 53 E HN 0.314 nan 8.360 nan 0.000 0.458 54 F N 0.405 120.305 119.950 -0.085 0.000 2.065 54 F HA -0.307 4.218 4.527 -0.002 0.000 0.298 54 F C 1.763 177.438 175.800 -0.209 0.000 1.112 54 F CA 1.649 59.536 58.000 -0.189 0.000 1.212 54 F CB -0.305 38.511 39.000 -0.307 0.000 0.975 54 F HN 0.013 nan 8.300 nan 0.000 0.476 55 Y N 0.182 120.495 120.300 0.022 0.000 2.242 55 Y HA -0.056 4.493 4.550 -0.001 0.000 0.291 55 Y C 2.587 178.419 175.900 -0.114 0.000 1.137 55 Y CA 1.122 59.186 58.100 -0.059 0.000 1.181 55 Y CB -1.293 37.230 38.460 0.106 0.000 0.989 55 Y HN 0.182 nan 8.280 nan 0.000 0.527 56 A N 0.350 123.208 122.820 0.064 0.000 1.883 56 A HA -0.307 4.012 4.320 -0.002 0.000 0.217 56 A C 2.077 179.614 177.584 -0.079 0.000 1.186 56 A CA 2.228 54.267 52.037 0.003 0.000 0.624 56 A CB -1.073 17.932 19.000 0.008 0.000 0.822 56 A HN 0.553 nan 8.150 nan 0.000 0.444 57 N N -0.171 118.442 118.700 -0.145 0.000 2.120 57 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 57 N C 1.767 177.110 175.510 -0.278 0.000 1.024 57 N CA 1.725 54.652 53.050 -0.205 0.000 0.852 57 N CB -0.213 38.131 38.487 -0.238 0.000 1.003 57 N HN 0.328 nan 8.380 nan 0.000 0.424 58 S N -0.343 115.127 115.700 -0.382 0.000 2.419 58 S HA -0.019 4.450 4.470 -0.002 0.000 0.235 58 S C 1.331 175.807 174.600 -0.207 0.000 1.019 58 S CA 0.695 58.676 58.200 -0.365 0.000 0.982 58 S CB -0.164 62.795 63.200 -0.402 0.000 0.789 58 S HN 0.352 nan 8.310 nan 0.000 0.490 59 L N 0.572 121.717 121.223 -0.129 0.000 2.653 59 L HA 0.209 4.548 4.340 -0.002 0.000 0.231 59 L C 1.680 178.497 176.870 -0.088 0.000 1.153 59 L CA 0.042 54.835 54.840 -0.079 0.000 0.933 59 L CB -0.103 41.942 42.059 -0.023 0.000 1.175 59 L HN 0.130 nan 8.230 nan 0.000 0.473 60 K N 0.463 120.786 120.400 -0.128 0.000 2.113 60 K HA -0.056 4.263 4.320 -0.002 0.000 0.208 60 K C 0.470 177.025 176.600 -0.075 0.000 1.047 60 K CA 1.027 57.252 56.287 -0.104 0.000 0.928 60 K CB 0.049 32.470 32.500 -0.132 0.000 0.716 60 K HN 0.262 nan 8.250 nan 0.000 0.446 61 L N 1.051 122.217 121.223 -0.095 0.000 2.334 61 L HA 0.354 4.693 4.340 -0.002 0.000 0.273 61 L C -2.412 174.457 176.870 -0.002 0.000 1.013 61 L CA -2.758 52.065 54.840 -0.028 0.000 0.816 61 L CB 1.227 43.270 42.059 -0.026 0.000 1.278 61 L HN -0.210 nan 8.230 nan 0.000 0.431 62 P HA 0.130 nan 4.420 nan 0.000 0.264 62 P C -1.017 176.332 177.300 0.081 0.000 1.193 62 P CA 0.236 63.366 63.100 0.050 0.000 0.763 62 P CB 0.355 32.090 31.700 0.058 0.000 0.810 63 L N 2.089 123.351 121.223 0.066 0.000 2.325 63 L HA 0.728 5.067 4.340 -0.002 0.000 0.278 63 L C 0.350 177.274 176.870 0.090 0.000 1.023 63 L CA -1.034 53.867 54.840 0.102 0.000 0.811 63 L CB 1.731 43.837 42.059 0.078 0.000 1.249 63 L HN 0.288 nan 8.230 nan 0.000 0.431 64 A N 2.992 125.875 122.820 0.105 0.000 2.287 64 A HA 0.729 5.048 4.320 -0.002 0.000 0.317 64 A C -0.729 176.916 177.584 0.102 0.000 1.220 64 A CA -0.464 51.622 52.037 0.081 0.000 0.835 64 A CB 1.140 20.177 19.000 0.062 0.000 1.180 64 A HN 0.405 nan 8.150 nan 0.000 0.500 65 V N 3.542 123.518 119.914 0.104 0.000 2.409 65 V HA 0.448 4.567 4.120 -0.002 0.000 0.291 65 V C -0.416 175.770 176.094 0.152 0.000 1.020 65 V CA -0.493 61.904 62.300 0.162 0.000 0.848 65 V CB 1.344 33.270 31.823 0.171 0.000 0.990 65 V HN 0.997 nan 8.190 nan 0.000 0.430 66 E N 4.943 125.257 120.200 0.191 0.000 2.222 66 E HA 0.598 4.947 4.350 -0.002 0.000 0.267 66 E C -1.059 175.688 176.600 0.244 0.000 0.884 66 E CA -0.902 55.597 56.400 0.165 0.000 0.764 66 E CB 2.705 32.469 29.700 0.106 0.000 1.169 66 E HN 0.442 nan 8.360 nan 0.000 0.413 67 L N 2.721 124.056 121.223 0.188 0.000 2.410 67 L HA 0.086 4.424 4.340 -0.002 0.000 0.273 67 L C 0.804 177.773 176.870 0.164 0.000 1.144 67 L CA 0.336 55.301 54.840 0.207 0.000 0.863 67 L CB 0.687 42.806 42.059 0.101 0.000 1.140 67 L HN 0.894 nan 8.230 nan 0.000 0.463 68 T N -0.215 114.450 114.554 0.186 0.000 3.044 68 T HA 0.283 4.632 4.350 -0.002 0.000 0.260 68 T C 0.447 175.206 174.700 0.099 0.000 1.019 68 T CA -0.219 61.952 62.100 0.119 0.000 0.921 68 T CB 0.560 69.490 68.868 0.103 0.000 1.053 68 T HN 0.609 nan 8.240 nan 0.000 0.533 69 Q N 0.727 120.597 119.800 0.116 0.000 2.630 69 Q HA 0.272 4.611 4.340 -0.002 0.000 0.295 69 Q C -1.332 174.719 176.000 0.086 0.000 0.944 69 Q CA -1.085 54.771 55.803 0.088 0.000 0.766 69 Q CB 2.204 30.995 28.738 0.088 0.000 1.471 69 Q HN 0.597 nan 8.270 nan 0.000 0.416 70 E N 0.146 120.384 120.200 0.062 0.000 2.437 70 E HA 0.136 4.485 4.350 -0.002 0.000 0.263 70 E C -0.420 176.220 176.600 0.067 0.000 1.030 70 E CA -0.199 56.230 56.400 0.048 0.000 0.934 70 E CB 0.395 30.116 29.700 0.035 0.000 0.943 70 E HN 0.159 nan 8.360 nan 0.000 0.444 71 V N 2.340 122.281 119.914 0.044 0.000 2.715 71 V HA 0.091 4.210 4.120 -0.002 0.000 0.299 71 V C 0.358 176.484 176.094 0.054 0.000 1.054 71 V CA -0.096 62.237 62.300 0.056 0.000 1.077 71 V CB 0.579 32.395 31.823 -0.013 0.000 0.972 71 V HN 0.573 nan 8.190 nan 0.000 0.484 72 R N 2.740 123.287 120.500 0.078 0.000 2.338 72 R HA 0.764 5.102 4.340 -0.002 0.000 0.317 72 R C -0.430 175.902 176.300 0.054 0.000 0.968 72 R CA -0.040 56.097 56.100 0.062 0.000 0.849 72 R CB 1.689 32.035 30.300 0.075 0.000 1.128 72 R HN 0.938 nan 8.270 nan 0.000 0.448 73 A N 1.908 124.745 122.820 0.029 0.000 2.429 73 A HA 0.707 5.026 4.320 -0.002 0.000 0.289 73 A C -1.526 176.062 177.584 0.005 0.000 1.043 73 A CA -0.722 51.321 52.037 0.010 0.000 0.722 73 A CB 1.634 20.612 19.000 -0.036 0.000 1.243 73 A HN 0.491 nan 8.150 nan 0.000 0.415 74 V N 1.719 121.644 119.914 0.019 0.000 3.077 74 V HA 0.643 4.762 4.120 -0.002 0.000 0.299 74 V C 0.357 176.471 176.094 0.034 0.000 1.276 74 V CA 0.615 62.928 62.300 0.021 0.000 0.993 74 V CB 1.725 33.569 31.823 0.036 0.000 1.076 74 V HN 2.821 nan 8.190 nan 0.000 0.434 75 A N 5.031 127.866 122.820 0.026 0.000 2.560 75 A HA -0.156 4.163 4.320 -0.002 0.000 0.299 75 A C 0.968 178.592 177.584 0.068 0.000 1.484 75 A CA 1.414 53.476 52.037 0.042 0.000 0.749 75 A CB -2.038 16.993 19.000 0.052 0.000 1.072 75 A HN 2.013 nan 8.150 nan 0.000 0.426 76 N N -1.795 116.938 118.700 0.056 0.000 2.863 76 N HA -0.167 4.572 4.740 -0.002 0.000 0.245 76 N C -0.102 175.550 175.510 0.235 0.000 1.001 76 N CA 2.081 55.201 53.050 0.116 0.000 0.901 76 N CB -0.915 37.649 38.487 0.129 0.000 1.124 76 N HN 1.029 nan 8.380 nan 0.000 0.582 77 E N -0.478 119.825 120.200 0.171 0.000 2.369 77 E HA 0.827 5.176 4.350 -0.002 0.000 0.270 77 E C -0.644 176.026 176.600 0.118 0.000 0.909 77 E CA -0.787 55.711 56.400 0.163 0.000 0.775 77 E CB 2.286 32.046 29.700 0.100 0.000 1.270 77 E HN 0.209 nan 8.360 nan 0.000 0.445 78 A N 0.794 123.672 122.820 0.097 0.000 2.539 78 A HA 0.877 5.196 4.320 -0.002 0.000 0.296 78 A C -1.558 176.038 177.584 0.020 0.000 1.073 78 A CA -0.457 51.644 52.037 0.108 0.000 0.700 78 A CB 1.882 21.022 19.000 0.233 0.000 1.296 78 A HN 0.599 nan 8.150 nan 0.000 0.405 79 A N 0.582 123.465 122.820 0.105 0.000 2.475 79 A HA 0.954 5.273 4.320 -0.002 0.000 0.301 79 A C -1.041 176.669 177.584 0.210 0.000 1.059 79 A CA -0.486 51.609 52.037 0.098 0.000 0.710 79 A CB 0.897 19.971 19.000 0.123 0.000 1.288 79 A HN 2.007 nan 8.150 nan 0.000 0.408 80 F N -0.861 119.068 119.950 -0.035 0.000 2.641 80 F HA 0.843 5.370 4.527 -0.001 0.000 0.308 80 F C -0.272 175.627 175.800 0.164 0.000 1.105 80 F CA -1.017 56.989 58.000 0.009 0.000 0.964 80 F CB 1.215 40.159 39.000 -0.092 0.000 1.294 80 F HN 0.858 nan 8.300 nan 0.000 0.442 81 A N 2.746 125.758 122.820 0.320 0.000 2.324 81 A HA 0.939 5.258 4.320 -0.002 0.000 0.330 81 A C -1.299 176.583 177.584 0.496 0.000 1.165 81 A CA -0.502 51.711 52.037 0.294 0.000 0.813 81 A CB 0.655 19.755 19.000 0.167 0.000 1.197 81 A HN 1.353 nan 8.150 nan 0.000 0.484 82 F N -0.746 119.264 119.950 0.100 0.000 2.817 82 F HA 0.804 5.330 4.527 -0.002 0.000 0.317 82 F C -0.476 175.371 175.800 0.078 0.000 1.168 82 F CA -0.565 57.518 58.000 0.138 0.000 0.911 82 F CB 1.020 40.179 39.000 0.266 0.000 1.337 82 F HN 0.659 nan 8.300 nan 0.000 0.464 83 T N -0.452 114.113 114.554 0.019 0.000 2.876 83 T HA 0.794 5.143 4.350 -0.002 0.000 0.289 83 T C -1.519 173.182 174.700 0.001 0.000 1.014 83 T CA -0.812 61.215 62.100 -0.123 0.000 0.986 83 T CB 1.541 70.394 68.868 -0.026 0.000 1.021 83 T HN 0.778 nan 8.240 nan 0.000 0.458 84 V N 2.234 122.110 119.914 -0.064 0.000 2.448 84 V HA 0.675 4.794 4.120 -0.002 0.000 0.295 84 V C -0.174 175.978 176.094 0.098 0.000 1.025 84 V CA -0.669 61.681 62.300 0.084 0.000 0.859 84 V CB 1.793 33.676 31.823 0.100 0.000 0.988 84 V HN 1.110 nan 8.190 nan 0.000 0.431 85 S N 5.001 120.780 115.700 0.130 0.000 2.500 85 S HA 0.935 5.404 4.470 -0.002 0.000 0.301 85 S C -0.829 173.874 174.600 0.172 0.000 1.092 85 S CA -0.517 57.714 58.200 0.051 0.000 1.030 85 S CB 1.459 64.667 63.200 0.014 0.000 1.031 85 S HN 0.701 nan 8.310 nan 0.000 0.483 86 F N -0.248 119.709 119.950 0.013 0.000 2.741 86 F HA 0.769 5.294 4.527 -0.002 0.000 0.313 86 F C -1.036 174.791 175.800 0.044 0.000 1.153 86 F CA -1.053 56.962 58.000 0.025 0.000 0.931 86 F CB 1.225 40.235 39.000 0.016 0.000 1.335 86 F HN 0.481 nan 8.300 nan 0.000 0.460 87 E N 0.740 121.089 120.200 0.247 0.000 2.256 87 E HA 0.470 4.819 4.350 -0.002 0.000 0.268 87 E C -2.439 174.362 176.600 0.334 0.000 0.877 87 E CA -0.858 55.632 56.400 0.151 0.000 0.757 87 E CB 2.471 32.221 29.700 0.083 0.000 1.183 87 E HN 0.704 nan 8.360 nan 0.000 0.418 88 Y N 3.827 124.210 120.300 0.139 0.000 2.386 88 Y HA 0.168 4.717 4.550 -0.002 0.000 0.334 88 Y C -0.750 175.192 175.900 0.069 0.000 1.002 88 Y CA -0.698 57.480 58.100 0.130 0.000 1.068 88 Y CB 1.319 39.895 38.460 0.195 0.000 1.203 88 Y HN 0.577 nan 8.280 nan 0.000 0.443 89 Q N 4.339 123.812 119.800 -0.545 0.000 2.434 89 Q HA -0.218 4.121 4.340 -0.002 0.000 0.299 89 Q C 1.082 176.963 176.000 -0.198 0.000 1.286 89 Q CA 1.540 57.070 55.803 -0.456 0.000 0.872 89 Q CB -1.815 26.536 28.738 -0.645 0.000 1.193 89 Q HN 1.586 nan 8.270 nan 0.000 0.466 90 G N -0.211 108.526 108.800 -0.105 0.000 2.166 90 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.260 90 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.260 90 G C 0.105 174.981 174.900 -0.041 0.000 0.986 90 G CA 0.788 45.855 45.100 -0.055 0.000 0.683 90 G HN 0.404 nan 8.290 nan 0.000 0.527 91 R N -0.055 120.426 120.500 -0.031 0.000 2.445 91 R HA 0.555 4.893 4.340 -0.002 0.000 0.308 91 R C -0.119 176.157 176.300 -0.039 0.000 0.961 91 R CA -0.720 55.367 56.100 -0.022 0.000 0.862 91 R CB 1.436 31.734 30.300 -0.003 0.000 1.144 91 R HN 0.149 nan 8.270 nan 0.000 0.447 92 K N 1.423 121.774 120.400 -0.082 0.000 2.156 92 K HA 0.349 4.668 4.320 -0.002 0.000 0.271 92 K C -0.521 175.929 176.600 -0.250 0.000 0.995 92 K CA -0.276 55.916 56.287 -0.157 0.000 0.890 92 K CB 1.990 34.428 32.500 -0.103 0.000 1.073 92 K HN 0.410 nan 8.250 nan 0.000 0.454 93 T N 1.191 115.445 114.554 -0.500 0.000 2.893 93 T HA 0.437 4.786 4.350 -0.002 0.000 0.291 93 T C -1.146 173.277 174.700 -0.462 0.000 1.028 93 T CA -0.668 61.116 62.100 -0.527 0.000 0.995 93 T CB 1.678 70.012 68.868 -0.890 0.000 1.051 93 T HN 0.165 nan 8.240 nan 0.000 0.470 94 V N 2.982 122.768 119.914 -0.214 0.000 2.482 94 V HA 0.470 4.589 4.120 -0.002 0.000 0.295 94 V C -0.439 175.625 176.094 -0.049 0.000 1.026 94 V CA -0.762 61.477 62.300 -0.102 0.000 0.856 94 V CB 1.728 33.536 31.823 -0.025 0.000 1.001 94 V HN 0.722 nan 8.190 nan 0.000 0.424 95 V N 3.455 123.312 119.914 -0.096 0.000 2.472 95 V HA 0.827 4.946 4.120 -0.002 0.000 0.290 95 V C 0.439 176.380 176.094 -0.256 0.000 1.037 95 V CA -0.366 61.820 62.300 -0.191 0.000 0.908 95 V CB 1.794 33.430 31.823 -0.311 0.000 0.985 95 V HN 0.982 nan 8.190 nan 0.000 0.454 96 A N 6.498 129.182 122.820 -0.226 0.000 2.763 96 A HA 0.816 5.135 4.320 -0.002 0.000 0.325 96 A C -2.797 174.634 177.584 -0.254 0.000 1.209 96 A CA -1.335 50.565 52.037 -0.229 0.000 0.764 96 A CB 0.622 19.619 19.000 -0.006 0.000 1.120 96 A HN 0.639 nan 8.150 nan 0.000 0.463 97 P HA 0.645 nan 4.420 nan 0.000 0.297 97 P C -0.567 176.654 177.300 -0.132 0.000 1.307 97 P CA -0.614 62.337 63.100 -0.247 0.000 0.773 97 P CB 0.937 32.425 31.700 -0.353 0.000 1.265 98 I N 0.991 121.581 120.570 0.033 0.000 2.447 98 I HA 0.327 4.496 4.170 -0.002 0.000 0.287 98 I C -0.402 175.710 176.117 -0.008 0.000 1.023 98 I CA -0.575 60.740 61.300 0.026 0.000 1.083 98 I CB 1.529 39.547 38.000 0.030 0.000 1.245 98 I HN 0.191 nan 8.210 nan 0.000 0.434 99 N N 3.991 122.524 118.700 -0.278 0.000 2.466 99 N HA 0.397 5.135 4.740 -0.002 0.000 0.294 99 N C -0.901 174.366 175.510 -0.404 0.000 1.129 99 N CA -0.468 52.338 53.050 -0.407 0.000 0.931 99 N CB 1.145 39.179 38.487 -0.754 0.000 1.193 99 N HN 0.474 nan 8.380 nan 0.000 0.500 100 H N 1.535 120.463 119.070 -0.237 0.000 2.547 100 H HA 0.390 4.945 4.556 -0.002 0.000 0.342 100 H C -1.212 174.148 175.328 0.053 0.000 1.048 100 H CA -0.357 55.644 56.048 -0.079 0.000 1.204 100 H CB 0.552 30.317 29.762 0.004 0.000 1.493 100 H HN 0.272 nan 8.280 nan 0.000 0.511 101 F N 3.591 123.359 119.950 -0.303 0.000 2.469 101 F HA 0.486 5.012 4.527 -0.002 0.000 0.332 101 F C 0.592 176.153 175.800 -0.398 0.000 1.103 101 F CA -0.851 56.947 58.000 -0.337 0.000 0.979 101 F CB 1.349 40.082 39.000 -0.445 0.000 1.137 101 F HN 0.392 nan 8.300 nan 0.000 0.463 102 R N 2.525 122.986 120.500 -0.065 0.000 2.532 102 R HA 0.618 4.957 4.340 -0.002 0.000 0.295 102 R C -1.568 174.647 176.300 -0.141 0.000 0.968 102 R CA -0.713 55.406 56.100 0.032 0.000 0.916 102 R CB 1.675 32.053 30.300 0.129 0.000 1.124 102 R HN 0.354 nan 8.270 nan 0.000 0.463 103 F N 1.361 121.310 119.950 -0.002 0.000 2.522 103 F HA 0.266 4.792 4.527 -0.002 0.000 0.324 103 F C 0.694 176.494 175.800 0.001 0.000 1.077 103 F CA -0.960 57.026 58.000 -0.024 0.000 0.944 103 F CB 1.348 40.348 39.000 -0.001 0.000 1.175 103 F HN 0.551 nan 8.300 nan 0.000 0.468 104 N N 0.131 118.925 118.700 0.156 0.000 2.476 104 N HA 0.331 5.070 4.740 -0.002 0.000 0.287 104 N C 1.014 176.581 175.510 0.095 0.000 1.262 104 N CA -0.292 52.817 53.050 0.098 0.000 0.980 104 N CB 0.017 38.536 38.487 0.053 0.000 1.163 104 N HN 0.624 nan 8.380 nan 0.000 0.592 105 G N -1.793 107.038 108.800 0.051 0.000 2.484 105 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.218 105 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.218 105 G C 1.021 175.921 174.900 0.001 0.000 1.130 105 G CA 0.696 45.810 45.100 0.022 0.000 0.784 105 G HN 0.789 nan 8.290 nan 0.000 0.543 106 A N -0.311 122.517 122.820 0.013 0.000 2.251 106 A HA 0.481 4.800 4.320 -0.002 0.000 0.209 106 A C 1.959 179.541 177.584 -0.003 0.000 1.187 106 A CA 1.187 53.219 52.037 -0.007 0.000 0.823 106 A CB -0.421 18.581 19.000 0.002 0.000 0.846 106 A HN 1.483 nan 8.150 nan 0.000 0.486 107 G N -0.632 108.207 108.800 0.064 0.000 2.143 107 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.249 107 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.249 107 G C 0.098 175.254 174.900 0.428 0.000 0.981 107 G CA 0.399 45.618 45.100 0.199 0.000 0.665 107 G HN 0.426 nan 8.290 nan 0.000 0.528 108 K N 0.185 120.698 120.400 0.188 0.000 2.087 108 K HA 0.603 4.922 4.320 -0.002 0.000 0.255 108 K C 0.528 177.022 176.600 -0.177 0.000 0.988 108 K CA -0.801 55.499 56.287 0.021 0.000 0.915 108 K CB 1.931 34.422 32.500 -0.015 0.000 1.043 108 K HN 0.086 nan 8.250 nan 0.000 0.457 109 V N 2.783 122.359 119.914 -0.563 0.000 2.470 109 V HA -0.024 4.095 4.120 -0.002 0.000 0.276 109 V C 1.439 177.327 176.094 -0.344 0.000 1.040 109 V CA -0.111 61.663 62.300 -0.876 0.000 1.008 109 V CB 0.719 31.587 31.823 -1.592 0.000 0.990 109 V HN 0.647 nan 8.190 nan 0.000 0.477 110 V N 1.834 121.627 119.914 -0.201 0.000 3.650 110 V HA 0.365 4.484 4.120 -0.002 0.000 0.271 110 V C 0.662 176.772 176.094 0.027 0.000 1.281 110 V CA 0.597 62.882 62.300 -0.026 0.000 1.120 110 V CB 0.449 32.272 31.823 -0.001 0.000 0.856 110 V HN 0.705 nan 8.190 nan 0.000 0.443 111 S N 0.852 116.553 115.700 0.002 0.000 2.562 111 S HA 0.651 5.119 4.470 -0.002 0.000 0.274 111 S C -1.286 173.407 174.600 0.155 0.000 1.160 111 S CA -0.527 57.726 58.200 0.089 0.000 0.933 111 S CB 1.717 64.975 63.200 0.097 0.000 1.100 111 S HN 0.383 nan 8.310 nan 0.000 0.468 112 M N 5.019 124.763 119.600 0.240 0.000 2.259 112 M HA 0.557 5.036 4.480 -0.002 0.000 0.304 112 M C -1.729 174.702 176.300 0.217 0.000 1.019 112 M CA -0.215 55.293 55.300 0.346 0.000 0.922 112 M CB 1.647 34.561 32.600 0.523 0.000 1.600 112 M HN 0.829 nan 8.290 nan 0.000 0.433 113 R N 3.048 123.674 120.500 0.209 0.000 2.534 113 R HA 0.786 5.125 4.340 -0.002 0.000 0.301 113 R C -0.888 175.495 176.300 0.139 0.000 0.961 113 R CA -0.679 55.498 56.100 0.129 0.000 0.871 113 R CB 2.075 32.422 30.300 0.078 0.000 1.170 113 R HN 0.758 nan 8.270 nan 0.000 0.446 114 A N 4.195 127.113 122.820 0.164 0.000 2.267 114 A HA 0.379 4.698 4.320 -0.002 0.000 0.315 114 A C -0.733 177.000 177.584 0.249 0.000 1.297 114 A CA -0.589 51.612 52.037 0.273 0.000 0.865 114 A CB 0.521 19.791 19.000 0.451 0.000 1.165 114 A HN 0.715 nan 8.150 nan 0.000 0.513 115 L N 4.776 126.121 121.223 0.204 0.000 2.262 115 L HA 0.790 5.129 4.340 -0.002 0.000 0.288 115 L C -1.314 175.693 176.870 0.228 0.000 1.035 115 L CA -0.562 54.343 54.840 0.108 0.000 0.820 115 L CB 0.198 42.281 42.059 0.040 0.000 1.204 115 L HN 0.753 nan 8.230 nan 0.000 0.424 116 F N 2.497 122.436 119.950 -0.019 0.000 2.703 116 F HA 0.853 5.379 4.527 -0.001 0.000 0.308 116 F C -0.399 175.384 175.800 -0.029 0.000 1.126 116 F CA -0.643 57.336 58.000 -0.035 0.000 0.959 116 F CB 0.699 39.665 39.000 -0.056 0.000 1.297 116 F HN 0.363 nan 8.300 nan 0.000 0.441 117 G N 0.660 109.469 108.800 0.014 0.000 3.140 117 G HA2 0.438 4.397 3.960 -0.002 0.000 0.271 117 G HA3 0.438 4.397 3.960 -0.002 0.000 0.271 117 G C -0.381 174.547 174.900 0.047 0.000 1.370 117 G CA -0.265 44.794 45.100 -0.069 0.000 1.014 117 G HN 0.844 nan 8.290 nan 0.000 0.541 118 E N -0.166 120.033 120.200 -0.001 0.000 2.118 118 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 118 E C 1.917 178.490 176.600 -0.045 0.000 0.992 118 E CA 1.529 57.928 56.400 -0.000 0.000 0.804 118 E CB -0.085 29.608 29.700 -0.010 0.000 0.741 118 E HN 0.453 nan 8.360 nan 0.000 0.458 119 K N -0.176 120.202 120.400 -0.037 0.000 2.525 119 K HA 0.052 4.371 4.320 -0.002 0.000 0.192 119 K C 0.454 176.980 176.600 -0.122 0.000 1.029 119 K CA 0.776 57.028 56.287 -0.058 0.000 1.029 119 K CB -0.023 32.475 32.500 -0.002 0.000 0.814 119 K HN 0.201 nan 8.250 nan 0.000 0.503 120 N N 0.295 118.927 118.700 -0.113 0.000 2.235 120 N HA 0.174 4.913 4.740 -0.002 0.000 0.209 120 N C -0.697 174.597 175.510 -0.360 0.000 1.122 120 N CA -0.037 52.925 53.050 -0.145 0.000 0.845 120 N CB 0.567 39.101 38.487 0.078 0.000 1.004 120 N HN 0.029 nan 8.380 nan 0.000 0.499 121 I N 1.089 121.381 120.570 -0.462 0.000 2.378 121 I HA 0.301 4.470 4.170 -0.002 0.000 0.291 121 I C -0.278 175.528 176.117 -0.519 0.000 0.992 121 I CA -0.694 60.395 61.300 -0.352 0.000 1.154 121 I CB 0.852 38.797 38.000 -0.092 0.000 1.315 121 I HN 0.134 nan 8.210 nan 0.000 0.448 122 H N 3.684 122.725 119.070 -0.048 0.000 2.907 122 H HA 0.625 5.181 4.556 -0.001 0.000 0.361 122 H C -0.320 174.959 175.328 -0.080 0.000 1.194 122 H CA -0.959 55.058 56.048 -0.051 0.000 1.152 122 H CB 1.826 31.559 29.762 -0.050 0.000 1.867 122 H HN 0.636 nan 8.280 nan 0.000 0.561 123 A N 0.556 123.419 122.820 0.073 0.000 2.346 123 A HA 0.439 4.758 4.320 -0.002 0.000 0.252 123 A C 1.113 178.684 177.584 -0.022 0.000 1.089 123 A CA 0.293 52.328 52.037 -0.005 0.000 0.797 123 A CB -0.381 18.620 19.000 0.001 0.000 1.047 123 A HN 0.801 nan 8.150 nan 0.000 0.494 124 G N 0.000 108.766 108.800 -0.056 0.000 5.446 124 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 124 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 124 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925