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 2h8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTYSITLPW PPSNNRYYRH NRGRTHVSAE GQAYRDNVAR IIKNAMLDIG DATA SEQUENCE LAMPVKIRIE CHMPDRRRRN LDNLQKAAFD ALTKAGFWLD DAQVVDYRVV DATA SEQUENCE KMPVTKGGRL ELTITEMGNE 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 N N 1.969 120.657 118.700 -0.019 0.000 2.442 2 N HA 0.476 5.216 4.740 -0.000 0.000 0.265 2 N C -0.122 175.323 175.510 -0.108 0.000 1.138 2 N CA 0.112 53.112 53.050 -0.083 0.000 0.956 2 N CB 1.018 39.466 38.487 -0.065 0.000 1.067 2 N HN 0.626 nan 8.380 nan 0.000 0.474 3 T N -0.531 113.892 114.554 -0.218 0.000 2.907 3 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 3 T C -1.096 173.394 174.700 -0.349 0.000 1.043 3 T CA -0.746 61.274 62.100 -0.134 0.000 1.003 3 T CB 0.930 69.786 68.868 -0.020 0.000 1.084 3 T HN 0.249 nan 8.240 nan 0.000 0.483 4 Y N 0.169 120.543 120.300 0.124 0.000 2.391 4 Y HA 0.599 5.149 4.550 -0.000 0.000 0.341 4 Y C 0.200 176.135 175.900 0.059 0.000 0.965 4 Y CA -0.971 57.195 58.100 0.109 0.000 1.067 4 Y CB 2.477 41.056 38.460 0.199 0.000 1.199 4 Y HN 0.705 nan 8.280 nan 0.000 0.450 5 S N 4.698 120.487 115.700 0.148 0.000 2.433 5 S HA 0.678 5.148 4.470 -0.000 0.000 0.310 5 S C -0.616 174.004 174.600 0.035 0.000 1.097 5 S CA -0.560 57.690 58.200 0.082 0.000 1.103 5 S CB 0.184 63.416 63.200 0.053 0.000 0.992 5 S HN 0.457 nan 8.310 nan 0.000 0.469 6 I N 2.599 123.163 120.570 -0.011 0.000 2.499 6 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 6 I C -0.352 175.735 176.117 -0.050 0.000 1.048 6 I CA -0.525 60.724 61.300 -0.084 0.000 1.062 6 I CB 2.331 40.185 38.000 -0.243 0.000 1.238 6 I HN 0.388 nan 8.210 nan 0.000 0.426 7 T N 6.934 121.462 114.554 -0.043 0.000 2.767 7 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 7 T C -0.135 174.549 174.700 -0.026 0.000 0.963 7 T CA -0.395 61.695 62.100 -0.017 0.000 1.019 7 T CB 0.796 69.654 68.868 -0.016 0.000 0.923 7 T HN 0.261 nan 8.240 nan 0.000 0.468 8 L N 4.533 125.764 121.223 0.014 0.000 2.333 8 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 8 L C -2.270 174.671 176.870 0.118 0.000 1.010 8 L CA -2.825 52.029 54.840 0.024 0.000 0.818 8 L CB 1.801 43.881 42.059 0.035 0.000 1.306 8 L HN 0.335 nan 8.230 nan 0.000 0.430 9 P HA -0.068 nan 4.420 nan 0.000 0.272 9 P C -0.875 176.656 177.300 0.386 0.000 1.240 9 P CA -0.395 62.859 63.100 0.257 0.000 0.791 9 P CB 0.479 32.317 31.700 0.231 0.000 0.978 10 W N 3.455 124.848 121.300 0.156 0.000 2.308 10 W HA 0.092 4.750 4.660 -0.003 0.000 0.324 10 W C -2.171 174.358 176.519 0.017 0.000 1.387 10 W CA -1.047 56.348 57.345 0.083 0.000 1.250 10 W CB 0.167 29.655 29.460 0.046 0.000 1.257 10 W HN 0.342 nan 8.180 nan 0.000 0.554 11 P HA 0.288 nan 4.420 nan 0.000 0.278 11 P C -2.540 174.552 177.300 -0.347 0.000 1.258 11 P CA -1.457 61.143 63.100 -0.834 0.000 0.811 11 P CB 0.426 31.412 31.700 -1.189 0.000 1.063 12 P HA 0.017 nan 4.420 nan 0.000 0.269 12 P C 0.307 177.602 177.300 -0.009 0.000 1.215 12 P CA 0.108 63.194 63.100 -0.024 0.000 0.780 12 P CB 0.007 31.687 31.700 -0.034 0.000 0.898 13 S N 0.820 116.547 115.700 0.045 0.000 2.569 13 S HA -0.040 4.430 4.470 -0.000 0.000 0.274 13 S C 1.295 175.932 174.600 0.062 0.000 1.353 13 S CA 0.028 58.257 58.200 0.047 0.000 1.023 13 S CB -0.088 63.157 63.200 0.076 0.000 0.876 13 S HN 0.466 nan 8.310 nan 0.000 0.540 14 N N 2.233 120.963 118.700 0.050 0.000 2.149 14 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 14 N C 1.667 177.297 175.510 0.200 0.000 1.019 14 N CA 1.928 55.050 53.050 0.121 0.000 0.857 14 N CB -0.466 38.065 38.487 0.073 0.000 0.997 14 N HN 0.828 nan 8.380 nan 0.000 0.426 15 N N 0.356 119.135 118.700 0.132 0.000 2.244 15 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 15 N C 1.246 176.824 175.510 0.113 0.000 1.016 15 N CA 1.190 54.317 53.050 0.129 0.000 0.866 15 N CB -0.425 38.118 38.487 0.094 0.000 0.980 15 N HN 0.335 nan 8.380 nan 0.000 0.430 16 R N -1.302 119.251 120.500 0.089 0.000 2.210 16 R HA 0.065 4.405 4.340 -0.000 0.000 0.203 16 R C 1.475 177.777 176.300 0.003 0.000 1.010 16 R CA 0.296 56.422 56.100 0.044 0.000 1.008 16 R CB -0.272 30.046 30.300 0.029 0.000 0.923 16 R HN 0.257 nan 8.270 nan 0.000 0.469 17 Y N -0.242 119.969 120.300 -0.148 0.000 2.395 17 Y HA -0.047 4.504 4.550 0.002 0.000 0.293 17 Y C -0.130 175.407 175.900 -0.605 0.000 1.123 17 Y CA 0.780 58.640 58.100 -0.401 0.000 1.227 17 Y CB 0.451 38.584 38.460 -0.544 0.000 1.012 17 Y HN -0.139 nan 8.280 nan 0.000 0.552 18 Y N -0.266 120.106 120.300 0.120 0.000 2.536 18 Y HA 0.600 5.151 4.550 0.002 0.000 0.347 18 Y C -0.201 175.642 175.900 -0.096 0.000 1.000 18 Y CA -1.449 56.657 58.100 0.008 0.000 1.051 18 Y CB 1.216 39.653 38.460 -0.038 0.000 1.259 18 Y HN -0.354 nan 8.280 nan 0.000 0.468 19 R N 0.247 120.755 120.500 0.013 0.000 2.905 19 R HA 0.488 4.828 4.340 -0.000 0.000 0.260 19 R C -1.427 174.710 176.300 -0.272 0.000 1.086 19 R CA -1.069 54.978 56.100 -0.089 0.000 0.978 19 R CB 1.667 31.977 30.300 0.016 0.000 1.215 19 R HN 0.745 nan 8.270 nan 0.000 0.480 20 H N 0.772 119.905 119.070 0.105 0.000 2.529 20 H HA 0.415 4.971 4.556 0.000 0.000 0.348 20 H C -0.721 174.641 175.328 0.056 0.000 1.079 20 H CA -0.610 55.488 56.048 0.083 0.000 1.198 20 H CB 1.832 31.630 29.762 0.060 0.000 1.521 20 H HN 0.449 nan 8.280 nan 0.000 0.514 21 N N 2.149 120.946 118.700 0.162 0.000 2.504 21 N HA 0.190 4.930 4.740 -0.000 0.000 0.280 21 N C -0.377 175.178 175.510 0.075 0.000 1.052 21 N CA -0.692 52.410 53.050 0.086 0.000 0.887 21 N CB 1.804 40.309 38.487 0.030 0.000 1.323 21 N HN 0.422 nan 8.380 nan 0.000 0.509 22 R N 1.942 122.477 120.500 0.058 0.000 3.322 22 R HA -0.236 4.104 4.340 -0.000 0.000 0.253 22 R C 0.516 176.843 176.300 0.046 0.000 0.987 22 R CA 0.756 56.881 56.100 0.042 0.000 0.666 22 R CB -1.598 28.720 30.300 0.029 0.000 1.072 22 R HN 1.092 nan 8.270 nan 0.000 0.447 23 G N -0.077 108.756 108.800 0.054 0.000 2.136 23 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.242 23 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.242 23 G C -0.145 174.799 174.900 0.072 0.000 0.989 23 G CA 0.407 45.532 45.100 0.041 0.000 0.682 23 G HN 0.660 nan 8.290 nan 0.000 0.522 24 R N -0.823 119.751 120.500 0.124 0.000 2.604 24 R HA 0.658 4.998 4.340 -0.000 0.000 0.281 24 R C -0.663 175.768 176.300 0.219 0.000 1.020 24 R CA -0.617 55.571 56.100 0.146 0.000 0.899 24 R CB 0.925 31.291 30.300 0.110 0.000 1.205 24 R HN 0.041 nan 8.270 nan 0.000 0.450 25 T N 2.120 116.798 114.554 0.206 0.000 2.907 25 T HA 0.215 4.565 4.350 -0.000 0.000 0.298 25 T C -0.726 174.068 174.700 0.156 0.000 1.017 25 T CA 0.068 62.246 62.100 0.130 0.000 1.118 25 T CB 0.393 69.281 68.868 0.033 0.000 0.948 25 T HN 0.609 nan 8.240 nan 0.000 0.531 26 H N 0.329 119.435 119.070 0.060 0.000 2.961 26 H HA 0.522 5.077 4.556 -0.001 0.000 0.371 26 H C -0.803 174.630 175.328 0.175 0.000 1.190 26 H CA -0.757 55.359 56.048 0.112 0.000 1.138 26 H CB 1.121 30.918 29.762 0.058 0.000 1.816 26 H HN 0.413 nan 8.280 nan 0.000 0.551 27 V N 3.505 123.434 119.914 0.026 0.000 2.673 27 V HA 0.080 4.200 4.120 -0.000 0.000 0.303 27 V C 0.586 176.722 176.094 0.070 0.000 1.046 27 V CA 0.599 62.895 62.300 -0.006 0.000 1.126 27 V CB 0.881 32.633 31.823 -0.119 0.000 0.934 27 V HN 0.878 nan 8.190 nan 0.000 0.487 28 S N 4.373 120.020 115.700 -0.090 0.000 2.655 28 S HA 0.516 4.986 4.470 -0.000 0.000 0.265 28 S C 1.366 175.902 174.600 -0.107 0.000 1.240 28 S CA -0.065 58.096 58.200 -0.064 0.000 0.986 28 S CB 1.386 64.531 63.200 -0.092 0.000 0.985 28 S HN 1.025 nan 8.310 nan 0.000 0.562 29 A N 0.382 123.158 122.820 -0.073 0.000 1.940 29 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 29 A C 2.144 179.653 177.584 -0.124 0.000 1.176 29 A CA 1.674 53.665 52.037 -0.077 0.000 0.631 29 A CB -1.124 17.847 19.000 -0.048 0.000 0.814 29 A HN 0.931 nan 8.150 nan 0.000 0.446 30 E N -0.937 119.175 120.200 -0.146 0.000 2.072 30 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 30 E C 2.187 178.584 176.600 -0.338 0.000 0.985 30 E CA 0.770 57.067 56.400 -0.172 0.000 0.801 30 E CB -0.329 29.294 29.700 -0.129 0.000 0.750 30 E HN 0.624 nan 8.360 nan 0.000 0.452 31 G N 0.982 109.429 108.800 -0.589 0.000 2.422 31 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 31 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 31 G C 1.561 176.056 174.900 -0.674 0.000 1.146 31 G CA 0.721 45.057 45.100 -1.272 0.000 0.769 31 G HN 0.137 nan 8.290 nan 0.000 0.547 32 Q N 0.672 120.262 119.800 -0.350 0.000 2.167 32 Q HA 0.195 4.535 4.340 -0.000 0.000 0.202 32 Q C 2.618 178.540 176.000 -0.130 0.000 0.970 32 Q CA 1.623 57.319 55.803 -0.179 0.000 0.855 32 Q CB -0.539 28.141 28.738 -0.097 0.000 0.911 32 Q HN 0.362 nan 8.270 nan 0.000 0.438 33 A N -0.703 122.042 122.820 -0.125 0.000 1.933 33 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 33 A C 1.954 179.507 177.584 -0.050 0.000 1.175 33 A CA 1.460 53.453 52.037 -0.074 0.000 0.628 33 A CB -0.997 17.972 19.000 -0.052 0.000 0.814 33 A HN 0.587 nan 8.150 nan 0.000 0.444 34 Y N 0.558 120.744 120.300 -0.189 0.000 2.145 34 Y HA -0.201 4.348 4.550 -0.003 0.000 0.286 34 Y C 2.518 178.368 175.900 -0.084 0.000 1.145 34 Y CA 2.016 60.041 58.100 -0.124 0.000 1.148 34 Y CB -0.345 38.041 38.460 -0.124 0.000 0.981 34 Y HN 0.269 nan 8.280 nan 0.000 0.507 35 R N 0.005 120.461 120.500 -0.073 0.000 2.096 35 R HA -0.196 4.143 4.340 -0.000 0.000 0.240 35 R C 1.793 178.002 176.300 -0.152 0.000 1.139 35 R CA 1.809 57.849 56.100 -0.100 0.000 0.952 35 R CB -0.443 29.836 30.300 -0.036 0.000 0.854 35 R HN 0.358 nan 8.270 nan 0.000 0.436 36 D N -0.151 120.176 120.400 -0.123 0.000 2.117 36 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 36 D C 1.430 177.650 176.300 -0.133 0.000 0.987 36 D CA 1.178 55.115 54.000 -0.105 0.000 0.829 36 D CB -0.387 40.367 40.800 -0.076 0.000 0.961 36 D HN 0.303 nan 8.370 nan 0.000 0.460 37 N N -0.320 118.279 118.700 -0.168 0.000 2.120 37 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 37 N C 1.824 177.193 175.510 -0.234 0.000 1.024 37 N CA 0.667 53.610 53.050 -0.179 0.000 0.852 37 N CB 0.193 38.575 38.487 -0.174 0.000 1.003 37 N HN -0.045 nan 8.380 nan 0.000 0.424 38 V N 1.197 120.899 119.914 -0.353 0.000 2.358 38 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 38 V C 2.302 178.263 176.094 -0.222 0.000 1.047 38 V CA 1.779 63.877 62.300 -0.337 0.000 1.035 38 V CB -0.820 30.735 31.823 -0.446 0.000 0.658 38 V HN 0.343 nan 8.190 nan 0.000 0.452 39 A N 0.126 122.838 122.820 -0.180 0.000 1.933 39 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 39 A C 2.397 179.917 177.584 -0.107 0.000 1.175 39 A CA 2.138 54.098 52.037 -0.127 0.000 0.628 39 A CB -0.550 18.391 19.000 -0.097 0.000 0.814 39 A HN 0.509 nan 8.150 nan 0.000 0.444 40 R N -0.296 120.141 120.500 -0.106 0.000 2.075 40 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 40 R C 1.933 178.183 176.300 -0.085 0.000 1.126 40 R CA 1.618 57.668 56.100 -0.082 0.000 0.963 40 R CB -0.408 29.847 30.300 -0.075 0.000 0.858 40 R HN 0.528 nan 8.270 nan 0.000 0.435 41 I N 0.794 121.299 120.570 -0.108 0.000 2.163 41 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 41 I C 2.091 178.146 176.117 -0.105 0.000 1.085 41 I CA 1.042 62.279 61.300 -0.106 0.000 1.347 41 I CB -0.225 37.696 38.000 -0.132 0.000 1.044 41 I HN 0.242 nan 8.210 nan 0.000 0.408 42 I N 0.744 121.238 120.570 -0.127 0.000 2.202 42 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 42 I C 2.464 178.543 176.117 -0.064 0.000 1.091 42 I CA 1.648 62.878 61.300 -0.118 0.000 1.368 42 I CB -1.099 36.814 38.000 -0.144 0.000 1.058 42 I HN 0.245 nan 8.210 nan 0.000 0.410 43 K N 0.619 120.984 120.400 -0.059 0.000 2.057 43 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 43 K C 1.808 178.390 176.600 -0.029 0.000 1.049 43 K CA 1.355 57.620 56.287 -0.037 0.000 0.931 43 K CB -0.145 32.332 32.500 -0.039 0.000 0.714 43 K HN 0.263 nan 8.250 nan 0.000 0.440 44 N N 0.720 119.398 118.700 -0.036 0.000 2.289 44 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 44 N C 1.292 176.790 175.510 -0.019 0.000 1.016 44 N CA 1.131 54.165 53.050 -0.028 0.000 0.872 44 N CB -0.125 38.342 38.487 -0.033 0.000 0.973 44 N HN 0.173 nan 8.380 nan 0.000 0.433 45 A N 0.017 122.824 122.820 -0.022 0.000 2.251 45 A HA 0.208 4.528 4.320 -0.000 0.000 0.209 45 A C 0.659 178.252 177.584 0.014 0.000 1.187 45 A CA -0.069 51.964 52.037 -0.007 0.000 0.823 45 A CB -0.363 18.625 19.000 -0.019 0.000 0.846 45 A HN 0.246 nan 8.150 nan 0.000 0.486 46 M N -1.595 118.010 119.600 0.010 0.000 2.461 46 M HA -0.183 4.297 4.480 -0.000 0.000 0.203 46 M C -0.004 176.324 176.300 0.046 0.000 0.428 46 M CA 0.524 55.838 55.300 0.023 0.000 0.509 46 M CB -1.638 30.978 32.600 0.028 0.000 1.851 46 M HN 0.413 nan 8.290 nan 0.000 0.834 47 L N 0.141 121.390 121.223 0.043 0.000 2.667 47 L HA 0.088 4.428 4.340 -0.000 0.000 0.232 47 L C 1.093 178.022 176.870 0.098 0.000 1.138 47 L CA -0.114 54.783 54.840 0.094 0.000 0.921 47 L CB 0.088 42.191 42.059 0.075 0.000 1.180 47 L HN 0.296 nan 8.230 nan 0.000 0.487 48 D N 1.379 121.797 120.400 0.031 0.000 2.801 48 D HA -0.019 4.621 4.640 -0.000 0.000 0.232 48 D C 1.082 177.373 176.300 -0.016 0.000 1.128 48 D CA -0.067 53.936 54.000 0.004 0.000 1.003 48 D CB -0.080 40.711 40.800 -0.014 0.000 1.110 48 D HN 0.514 nan 8.370 nan 0.000 0.477 49 I N -4.224 116.322 120.570 -0.041 0.000 4.018 49 I HA 0.363 4.533 4.170 -0.000 0.000 0.337 49 I C 1.154 177.214 176.117 -0.096 0.000 1.327 49 I CA -0.323 60.942 61.300 -0.059 0.000 1.100 49 I CB 0.113 38.084 38.000 -0.048 0.000 1.025 49 I HN 0.145 nan 8.210 nan 0.000 0.396 50 G N 3.316 112.040 108.800 -0.126 0.000 2.314 50 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.292 50 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.292 50 G C 0.026 174.852 174.900 -0.123 0.000 1.059 50 G CA -0.008 45.032 45.100 -0.101 0.000 0.982 50 G HN 0.454 nan 8.290 nan 0.000 0.505 51 L N -1.034 120.047 121.223 -0.236 0.000 2.615 51 L HA 0.221 4.561 4.340 -0.000 0.000 0.284 51 L C 1.594 178.403 176.870 -0.102 0.000 1.237 51 L CA 0.795 55.512 54.840 -0.206 0.000 0.905 51 L CB 0.597 42.435 42.059 -0.368 0.000 1.149 51 L HN 0.470 nan 8.230 nan 0.000 0.499 52 A N 4.570 127.345 122.820 -0.075 0.000 2.419 52 A HA 0.219 4.539 4.320 -0.000 0.000 0.233 52 A C 0.498 178.043 177.584 -0.065 0.000 1.217 52 A CA -0.260 51.741 52.037 -0.059 0.000 0.944 52 A CB 0.275 19.250 19.000 -0.042 0.000 1.025 52 A HN 0.686 nan 8.150 nan 0.000 0.524 53 M N -0.444 119.118 119.600 -0.063 0.000 2.368 53 M HA 0.582 5.062 4.480 -0.000 0.000 0.311 53 M C -3.217 173.037 176.300 -0.078 0.000 1.168 53 M CA -2.454 52.814 55.300 -0.053 0.000 1.044 53 M CB -0.449 32.136 32.600 -0.025 0.000 1.506 53 M HN -0.247 nan 8.290 nan 0.000 0.475 54 P HA 0.248 nan 4.420 nan 0.000 0.269 54 P C -0.798 176.466 177.300 -0.060 0.000 1.209 54 P CA -0.264 62.786 63.100 -0.083 0.000 0.776 54 P CB 0.491 32.160 31.700 -0.052 0.000 0.876 55 V N -0.569 119.294 119.914 -0.086 0.000 3.040 55 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 55 V C -0.711 175.387 176.094 0.006 0.000 1.115 55 V CA -1.141 61.148 62.300 -0.018 0.000 0.998 55 V CB 2.282 34.108 31.823 0.006 0.000 1.042 55 V HN 0.388 nan 8.190 nan 0.000 0.433 56 K N 2.219 122.665 120.400 0.077 0.000 2.207 56 K HA 0.826 5.146 4.320 -0.000 0.000 0.255 56 K C -1.515 175.189 176.600 0.173 0.000 0.941 56 K CA -0.813 55.542 56.287 0.113 0.000 0.825 56 K CB 1.809 34.368 32.500 0.097 0.000 1.119 56 K HN 0.850 nan 8.250 nan 0.000 0.430 57 I N 3.035 123.740 120.570 0.226 0.000 2.686 57 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 57 I C -0.684 175.600 176.117 0.277 0.000 1.114 57 I CA -1.007 60.459 61.300 0.277 0.000 1.038 57 I CB 2.269 40.477 38.000 0.346 0.000 1.238 57 I HN 0.578 nan 8.210 nan 0.000 0.420 58 R N 6.365 127.003 120.500 0.230 0.000 2.445 58 R HA 0.699 5.039 4.340 -0.000 0.000 0.308 58 R C -1.556 174.866 176.300 0.202 0.000 0.961 58 R CA -0.522 55.697 56.100 0.199 0.000 0.862 58 R CB 1.291 31.680 30.300 0.147 0.000 1.144 58 R HN 0.630 nan 8.270 nan 0.000 0.447 59 I N 4.006 124.694 120.570 0.196 0.000 2.382 59 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 59 I C -0.289 175.908 176.117 0.135 0.000 1.007 59 I CA -0.546 60.855 61.300 0.168 0.000 1.142 59 I CB 1.833 39.925 38.000 0.152 0.000 1.289 59 I HN 0.503 nan 8.210 nan 0.000 0.453 60 E N 5.270 125.561 120.200 0.152 0.000 2.167 60 E HA 0.293 4.643 4.350 -0.000 0.000 0.284 60 E C -1.055 175.650 176.600 0.175 0.000 1.016 60 E CA -0.530 55.944 56.400 0.122 0.000 0.817 60 E CB 1.497 31.303 29.700 0.178 0.000 1.080 60 E HN 0.558 nan 8.360 nan 0.000 0.397 61 C N 3.844 123.202 119.300 0.097 0.000 2.176 61 C HA 0.230 4.689 4.460 -0.000 0.000 0.329 61 C C -0.197 174.908 174.990 0.193 0.000 1.113 61 C CA -0.936 58.229 59.018 0.244 0.000 1.562 61 C CB -1.460 26.410 27.740 0.218 0.000 2.040 61 C HN 0.680 nan 8.230 nan 0.000 0.460 62 H N 3.423 122.654 119.070 0.268 0.000 3.004 62 H HA 0.248 4.804 4.556 -0.000 0.000 0.267 62 H C 0.504 175.831 175.328 -0.001 0.000 1.165 62 H CA -0.123 55.999 56.048 0.124 0.000 1.450 62 H CB 0.215 30.035 29.762 0.098 0.000 1.488 62 H HN 0.481 nan 8.280 nan 0.000 0.478 63 M N 5.111 124.682 119.600 -0.049 0.000 2.245 63 M HA 0.050 4.529 4.480 -0.000 0.000 0.344 63 M C -1.391 174.618 176.300 -0.484 0.000 1.170 63 M CA -2.589 52.497 55.300 -0.356 0.000 1.135 63 M CB 0.468 32.975 32.600 -0.155 0.000 1.574 63 M HN 0.406 nan 8.290 nan 0.000 0.452 64 P HA -0.022 nan 4.420 nan 0.000 0.231 64 P C -0.655 176.459 177.300 -0.310 0.000 1.168 64 P CA 1.018 63.780 63.100 -0.565 0.000 0.779 64 P CB 0.305 31.530 31.700 -0.792 0.000 0.844 65 D N -2.707 117.536 120.400 -0.261 0.000 2.865 65 D HA 0.141 4.781 4.640 -0.000 0.000 0.343 65 D C 0.312 176.549 176.300 -0.105 0.000 1.372 65 D CA -0.769 53.144 54.000 -0.146 0.000 0.862 65 D CB 0.057 40.785 40.800 -0.121 0.000 1.425 65 D HN -0.321 nan 8.370 nan 0.000 0.501 66 R N -1.115 119.347 120.500 -0.064 0.000 2.334 66 R HA 0.399 4.739 4.340 -0.000 0.000 0.216 66 R C 0.905 177.191 176.300 -0.022 0.000 0.905 66 R CA 0.071 56.148 56.100 -0.038 0.000 1.064 66 R CB -0.233 30.051 30.300 -0.028 0.000 1.046 66 R HN 0.489 nan 8.270 nan 0.000 0.508 67 R N 2.484 122.970 120.500 -0.023 0.000 2.679 67 R HA 0.067 4.407 4.340 -0.000 0.000 0.268 67 R C 0.146 176.456 176.300 0.016 0.000 1.044 67 R CA -0.254 55.845 56.100 -0.001 0.000 1.105 67 R CB -0.289 30.014 30.300 0.004 0.000 0.989 67 R HN 0.227 nan 8.270 nan 0.000 0.447 68 R N 1.586 122.099 120.500 0.021 0.000 2.480 68 R HA 0.073 4.413 4.340 -0.000 0.000 0.303 68 R C -0.741 175.588 176.300 0.048 0.000 0.985 68 R CA 0.640 56.758 56.100 0.029 0.000 1.051 68 R CB 0.125 30.439 30.300 0.023 0.000 0.935 68 R HN 0.767 nan 8.270 nan 0.000 0.410 69 R N 3.542 124.077 120.500 0.059 0.000 2.604 69 R HA 0.205 4.545 4.340 -0.000 0.000 0.281 69 R C -1.131 175.209 176.300 0.066 0.000 1.020 69 R CA -0.906 55.246 56.100 0.087 0.000 0.899 69 R CB 1.943 32.337 30.300 0.157 0.000 1.205 69 R HN 0.696 nan 8.270 nan 0.000 0.450 70 N N 2.290 121.019 118.700 0.048 0.000 2.444 70 N HA 0.153 4.893 4.740 -0.000 0.000 0.271 70 N C 0.928 176.448 175.510 0.016 0.000 1.069 70 N CA -0.317 52.748 53.050 0.025 0.000 0.965 70 N CB 1.194 39.685 38.487 0.007 0.000 1.092 70 N HN 0.389 nan 8.380 nan 0.000 0.476 71 L N 1.133 122.365 121.223 0.014 0.000 2.201 71 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 71 L C 1.687 178.527 176.870 -0.050 0.000 1.105 71 L CA 0.859 55.699 54.840 0.000 0.000 0.775 71 L CB -0.399 41.671 42.059 0.019 0.000 0.913 71 L HN 0.689 nan 8.230 nan 0.000 0.440 72 D N -0.705 119.667 120.400 -0.047 0.000 2.178 72 D HA -0.216 4.424 4.640 -0.000 0.000 0.201 72 D C 1.577 177.792 176.300 -0.142 0.000 0.980 72 D CA 1.088 55.041 54.000 -0.078 0.000 0.842 72 D CB -0.569 40.203 40.800 -0.047 0.000 0.948 72 D HN 0.218 nan 8.370 nan 0.000 0.472 73 N N 0.361 118.982 118.700 -0.131 0.000 2.223 73 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 73 N C 2.052 177.397 175.510 -0.276 0.000 1.016 73 N CA 0.585 53.529 53.050 -0.178 0.000 0.863 73 N CB -0.191 38.218 38.487 -0.129 0.000 0.983 73 N HN 0.351 nan 8.380 nan 0.000 0.429 74 L N 0.956 122.008 121.223 -0.284 0.000 2.056 74 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 74 L C 2.655 179.342 176.870 -0.304 0.000 1.078 74 L CA 0.944 55.561 54.840 -0.372 0.000 0.749 74 L CB -0.545 41.281 42.059 -0.388 0.000 0.901 74 L HN 0.152 nan 8.230 nan 0.000 0.433 75 Q N 1.498 121.120 119.800 -0.297 0.000 2.061 75 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 75 Q C 2.133 177.797 176.000 -0.560 0.000 0.984 75 Q CA 1.978 57.496 55.803 -0.474 0.000 0.846 75 Q CB -0.106 28.307 28.738 -0.543 0.000 0.902 75 Q HN 0.451 nan 8.270 nan 0.000 0.421 76 K N -0.264 119.892 120.400 -0.407 0.000 2.032 76 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 76 K C 2.062 178.525 176.600 -0.227 0.000 1.048 76 K CA 1.402 57.509 56.287 -0.299 0.000 0.927 76 K CB -0.228 32.133 32.500 -0.231 0.000 0.712 76 K HN 0.245 nan 8.250 nan 0.000 0.441 77 A N 0.969 123.590 122.820 -0.331 0.000 1.877 77 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 77 A C 2.333 179.951 177.584 0.056 0.000 1.186 77 A CA 1.914 53.755 52.037 -0.328 0.000 0.620 77 A CB -0.869 17.813 19.000 -0.531 0.000 0.822 77 A HN 0.496 nan 8.150 nan 0.000 0.443 78 A N -0.955 121.896 122.820 0.051 0.000 1.877 78 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 78 A C 1.942 179.723 177.584 0.328 0.000 1.186 78 A CA 1.703 53.859 52.037 0.198 0.000 0.620 78 A CB -0.733 18.366 19.000 0.166 0.000 0.822 78 A HN 0.431 nan 8.150 nan 0.000 0.443 79 F N 0.219 120.216 119.950 0.078 0.000 2.146 79 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 79 F C 2.073 177.987 175.800 0.190 0.000 1.096 79 F CA 1.019 59.155 58.000 0.228 0.000 1.275 79 F CB -1.176 37.924 39.000 0.166 0.000 1.008 79 F HN 0.426 nan 8.300 nan 0.000 0.480 80 D N -0.050 120.537 120.400 0.312 0.000 2.092 80 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 80 D C 2.224 178.636 176.300 0.188 0.000 0.994 80 D CA 1.630 55.770 54.000 0.234 0.000 0.828 80 D CB -0.188 40.732 40.800 0.200 0.000 0.963 80 D HN 0.114 nan 8.370 nan 0.000 0.450 81 A N -0.093 122.838 122.820 0.186 0.000 1.898 81 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 81 A C 2.437 179.975 177.584 -0.077 0.000 1.181 81 A CA 1.030 53.108 52.037 0.069 0.000 0.620 81 A CB -0.810 18.217 19.000 0.044 0.000 0.819 81 A HN 0.380 nan 8.150 nan 0.000 0.442 82 L N -0.723 120.409 121.223 -0.152 0.000 2.093 82 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 82 L C 2.758 179.361 176.870 -0.445 0.000 1.085 82 L CA 1.631 56.209 54.840 -0.437 0.000 0.755 82 L CB -0.794 40.750 42.059 -0.859 0.000 0.904 82 L HN 0.348 nan 8.230 nan 0.000 0.435 83 T N -0.700 113.758 114.554 -0.160 0.000 2.674 83 T HA -0.138 4.211 4.350 -0.000 0.000 0.265 83 T C 1.909 176.617 174.700 0.014 0.000 1.039 83 T CA 0.982 63.118 62.100 0.059 0.000 1.150 83 T CB -0.041 69.003 68.868 0.294 0.000 0.864 83 T HN 0.122 nan 8.240 nan 0.000 0.427 84 K N 1.485 121.895 120.400 0.016 0.000 2.283 84 K HA 0.185 4.505 4.320 -0.000 0.000 0.202 84 K C 2.285 178.865 176.600 -0.033 0.000 1.048 84 K CA 0.828 57.119 56.287 0.006 0.000 0.948 84 K CB -0.506 32.006 32.500 0.020 0.000 0.742 84 K HN 0.367 nan 8.250 nan 0.000 0.458 85 A N 0.248 123.022 122.820 -0.077 0.000 2.167 85 A HA 0.176 4.496 4.320 -0.000 0.000 0.214 85 A C 1.405 178.947 177.584 -0.069 0.000 1.151 85 A CA 1.112 53.095 52.037 -0.090 0.000 0.735 85 A CB -0.312 18.605 19.000 -0.138 0.000 0.802 85 A HN 0.359 nan 8.150 nan 0.000 0.467 86 G N -1.737 107.022 108.800 -0.068 0.000 2.147 86 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.244 86 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.244 86 G C 0.545 175.406 174.900 -0.065 0.000 1.005 86 G CA 0.586 45.657 45.100 -0.049 0.000 0.713 86 G HN 0.800 nan 8.290 nan 0.000 0.515 87 F N 0.340 120.105 119.950 -0.309 0.000 2.102 87 F HA 0.304 4.831 4.527 0.001 0.000 0.298 87 F C 1.394 177.056 175.800 -0.229 0.000 1.105 87 F CA 1.753 59.535 58.000 -0.363 0.000 1.239 87 F CB -0.087 38.566 39.000 -0.577 0.000 0.991 87 F HN 0.454 nan 8.300 nan 0.000 0.474 88 W N -0.613 120.526 121.300 -0.267 0.000 2.850 88 W HA 0.547 5.208 4.660 0.001 0.000 0.349 88 W C 0.060 176.484 176.519 -0.160 0.000 1.133 88 W CA -1.488 55.663 57.345 -0.324 0.000 1.117 88 W CB -0.069 29.197 29.460 -0.322 0.000 1.442 88 W HN -0.184 nan 8.180 nan 0.000 0.575 89 L N 0.587 121.928 121.223 0.198 0.000 2.131 89 L HA 0.052 4.392 4.340 -0.000 0.000 0.206 89 L C 0.189 177.148 176.870 0.148 0.000 1.087 89 L CA 1.443 56.352 54.840 0.116 0.000 0.767 89 L CB -0.252 41.823 42.059 0.027 0.000 0.917 89 L HN 0.498 nan 8.230 nan 0.000 0.441 90 D N -1.047 119.401 120.400 0.081 0.000 2.977 90 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 90 D C -0.295 175.797 176.300 -0.347 0.000 1.267 90 D CA -0.404 53.575 54.000 -0.036 0.000 0.884 90 D CB 1.558 42.318 40.800 -0.066 0.000 1.667 90 D HN 0.025 nan 8.370 nan 0.000 0.536 91 D N 2.173 122.416 120.400 -0.262 0.000 2.350 91 D HA -0.068 4.571 4.640 -0.000 0.000 0.216 91 D C 1.466 177.506 176.300 -0.434 0.000 0.968 91 D CA 0.656 54.333 54.000 -0.539 0.000 0.894 91 D CB -0.327 40.421 40.800 -0.087 0.000 0.909 91 D HN 0.303 nan 8.370 nan 0.000 0.520 92 A N 0.397 123.067 122.820 -0.250 0.000 2.125 92 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 92 A C 2.121 179.569 177.584 -0.227 0.000 1.156 92 A CA 0.988 52.922 52.037 -0.172 0.000 0.671 92 A CB -0.662 18.279 19.000 -0.099 0.000 0.794 92 A HN 0.280 nan 8.150 nan 0.000 0.459 93 Q N -0.435 119.147 119.800 -0.363 0.000 2.364 93 Q HA -0.002 4.338 4.340 -0.000 0.000 0.207 93 Q C -0.054 175.728 176.000 -0.364 0.000 0.970 93 Q CA 0.422 56.015 55.803 -0.350 0.000 0.888 93 Q CB -0.136 28.349 28.738 -0.422 0.000 0.951 93 Q HN 0.440 nan 8.270 nan 0.000 0.469 94 V N 2.358 121.985 119.914 -0.477 0.000 2.397 94 V HA -0.025 4.095 4.120 -0.000 0.000 0.262 94 V C 0.985 177.038 176.094 -0.069 0.000 1.047 94 V CA 0.169 62.265 62.300 -0.340 0.000 1.003 94 V CB 0.817 32.337 31.823 -0.504 0.000 1.037 94 V HN 0.189 nan 8.190 nan 0.000 0.480 95 V N 0.228 120.127 119.914 -0.026 0.000 3.621 95 V HA 0.442 4.562 4.120 -0.000 0.000 0.285 95 V C 0.280 176.408 176.094 0.056 0.000 1.346 95 V CA 0.373 62.683 62.300 0.017 0.000 1.104 95 V CB 0.413 32.228 31.823 -0.014 0.000 0.913 95 V HN 0.766 nan 8.190 nan 0.000 0.432 96 D N 0.533 120.996 120.400 0.105 0.000 2.688 96 D HA 0.332 4.972 4.640 -0.000 0.000 0.210 96 D C -1.406 175.017 176.300 0.205 0.000 1.333 96 D CA -0.285 53.769 54.000 0.089 0.000 0.920 96 D CB 1.660 42.490 40.800 0.051 0.000 1.554 96 D HN 0.482 nan 8.370 nan 0.000 0.579 97 Y N 0.987 121.345 120.300 0.097 0.000 2.553 97 Y HA 0.749 5.300 4.550 0.000 0.000 0.347 97 Y C -1.225 174.735 175.900 0.100 0.000 1.019 97 Y CA -1.156 57.032 58.100 0.146 0.000 1.032 97 Y CB 1.595 40.229 38.460 0.290 0.000 1.284 97 Y HN 0.275 nan 8.280 nan 0.000 0.466 98 R N 2.467 123.106 120.500 0.232 0.000 2.575 98 R HA 0.792 5.132 4.340 -0.000 0.000 0.293 98 R C -2.315 174.093 176.300 0.181 0.000 0.983 98 R CA -0.870 55.295 56.100 0.107 0.000 0.887 98 R CB 2.244 32.586 30.300 0.070 0.000 1.184 98 R HN 0.758 nan 8.270 nan 0.000 0.445 99 V N 4.508 124.498 119.914 0.126 0.000 2.487 99 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 99 V C -0.806 175.325 176.094 0.062 0.000 1.028 99 V CA -0.795 61.572 62.300 0.112 0.000 0.860 99 V CB 1.642 33.531 31.823 0.109 0.000 0.991 99 V HN 0.539 nan 8.190 nan 0.000 0.427 100 V N 4.930 124.876 119.914 0.054 0.000 2.638 100 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 100 V C -0.188 175.913 176.094 0.011 0.000 1.052 100 V CA -0.812 61.505 62.300 0.027 0.000 0.885 100 V CB 1.874 33.710 31.823 0.022 0.000 0.999 100 V HN 0.944 nan 8.190 nan 0.000 0.424 101 K N 6.804 127.208 120.400 0.006 0.000 2.368 101 K HA 0.423 4.743 4.320 -0.000 0.000 0.282 101 K C -0.543 176.020 176.600 -0.062 0.000 1.035 101 K CA -0.260 56.026 56.287 -0.003 0.000 0.973 101 K CB 0.536 33.043 32.500 0.012 0.000 0.957 101 K HN 0.637 nan 8.250 nan 0.000 0.474 102 M N 4.063 123.585 119.600 -0.131 0.000 2.761 102 M HA 0.420 4.900 4.480 -0.000 0.000 0.305 102 M C -2.294 173.919 176.300 -0.145 0.000 1.235 102 M CA -2.767 52.385 55.300 -0.246 0.000 0.850 102 M CB 0.886 33.048 32.600 -0.730 0.000 1.744 102 M HN 0.429 nan 8.290 nan 0.000 0.480 103 P HA 0.097 nan 4.420 nan 0.000 0.268 103 P C -0.482 176.823 177.300 0.009 0.000 1.208 103 P CA -0.369 62.723 63.100 -0.014 0.000 0.777 103 P CB 0.275 31.988 31.700 0.022 0.000 0.875 104 V N 2.147 122.052 119.914 -0.014 0.000 2.673 104 V HA 0.175 4.295 4.120 -0.000 0.000 0.303 104 V C 0.827 176.914 176.094 -0.012 0.000 1.046 104 V CA 1.054 63.331 62.300 -0.039 0.000 1.126 104 V CB 0.389 32.180 31.823 -0.054 0.000 0.934 104 V HN 0.634 nan 8.190 nan 0.000 0.487 105 T N 4.084 118.618 114.554 -0.033 0.000 2.956 105 T HA 0.381 4.731 4.350 -0.000 0.000 0.312 105 T C -0.556 174.106 174.700 -0.065 0.000 1.151 105 T CA -0.929 61.158 62.100 -0.021 0.000 1.024 105 T CB 1.312 70.194 68.868 0.023 0.000 1.140 105 T HN 0.740 nan 8.240 nan 0.000 0.473 106 K N 2.532 122.902 120.400 -0.051 0.000 2.466 106 K HA 0.364 4.684 4.320 -0.000 0.000 0.278 106 K C 1.440 178.001 176.600 -0.064 0.000 1.048 106 K CA 1.827 58.078 56.287 -0.059 0.000 1.088 106 K CB -0.642 31.836 32.500 -0.036 0.000 0.884 106 K HN 1.020 nan 8.250 nan 0.000 0.478 107 G N 2.419 111.161 108.800 -0.096 0.000 2.304 107 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.252 107 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.252 107 G C 0.831 175.662 174.900 -0.116 0.000 1.014 107 G CA 0.218 45.272 45.100 -0.077 0.000 0.619 107 G HN 1.742 nan 8.290 nan 0.000 0.525 108 G N -1.089 107.614 108.800 -0.162 0.000 2.755 108 G HA2 0.293 4.253 3.960 -0.000 0.000 0.686 108 G HA3 0.293 4.253 3.960 -0.000 0.000 0.686 108 G C -0.600 174.416 174.900 0.195 0.000 1.427 108 G CA 0.372 45.380 45.100 -0.155 0.000 0.873 108 G HN 1.249 nan 8.290 nan 0.000 0.580 109 R N -0.550 120.179 120.500 0.381 0.000 2.643 109 R HA 0.482 4.822 4.340 -0.000 0.000 0.269 109 R C -0.780 175.781 176.300 0.435 0.000 1.037 109 R CA -0.901 55.391 56.100 0.320 0.000 0.894 109 R CB 1.558 31.904 30.300 0.077 0.000 1.238 109 R HN 0.565 nan 8.270 nan 0.000 0.459 110 L N 2.294 123.692 121.223 0.291 0.000 2.287 110 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 110 L C 0.062 177.034 176.870 0.169 0.000 1.022 110 L CA -0.691 54.286 54.840 0.228 0.000 0.814 110 L CB 1.538 43.668 42.059 0.119 0.000 1.217 110 L HN 0.259 nan 8.230 nan 0.000 0.420 111 E N 5.274 125.600 120.200 0.211 0.000 2.092 111 E HA 0.450 4.800 4.350 -0.000 0.000 0.271 111 E C -0.823 175.862 176.600 0.141 0.000 0.919 111 E CA -0.417 56.070 56.400 0.145 0.000 0.760 111 E CB 2.399 32.199 29.700 0.167 0.000 1.106 111 E HN 0.435 nan 8.360 nan 0.000 0.408 112 L N 2.095 123.375 121.223 0.096 0.000 2.325 112 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 112 L C 0.150 177.086 176.870 0.111 0.000 1.023 112 L CA -0.504 54.401 54.840 0.109 0.000 0.811 112 L CB 1.770 43.871 42.059 0.070 0.000 1.249 112 L HN 0.304 nan 8.230 nan 0.000 0.431 113 T N 3.630 118.272 114.554 0.147 0.000 2.847 113 T HA 0.602 4.952 4.350 -0.000 0.000 0.291 113 T C -0.323 174.503 174.700 0.209 0.000 0.998 113 T CA -0.287 61.907 62.100 0.157 0.000 0.967 113 T CB 1.377 70.324 68.868 0.131 0.000 0.954 113 T HN 0.207 nan 8.240 nan 0.000 0.441 114 I N 2.803 123.537 120.570 0.274 0.000 2.378 114 I HA 0.418 4.588 4.170 -0.000 0.000 0.291 114 I C 0.260 176.590 176.117 0.355 0.000 0.992 114 I CA -0.325 61.190 61.300 0.359 0.000 1.154 114 I CB 2.001 40.310 38.000 0.515 0.000 1.315 114 I HN 0.488 nan 8.210 nan 0.000 0.448 115 T N 4.816 119.523 114.554 0.256 0.000 2.792 115 T HA 0.336 4.686 4.350 -0.000 0.000 0.280 115 T C -0.300 174.503 174.700 0.172 0.000 0.990 115 T CA -0.795 61.418 62.100 0.188 0.000 0.960 115 T CB 0.857 69.797 68.868 0.120 0.000 0.939 115 T HN 0.455 nan 8.240 nan 0.000 0.439 116 E N 2.992 123.296 120.200 0.172 0.000 2.376 116 E HA 0.119 4.469 4.350 -0.000 0.000 0.266 116 E C -0.011 176.630 176.600 0.069 0.000 1.009 116 E CA 0.048 56.522 56.400 0.123 0.000 0.902 116 E CB 0.386 30.161 29.700 0.126 0.000 0.972 116 E HN 0.370 nan 8.360 nan 0.000 0.439 117 M N 2.662 122.288 119.600 0.042 0.000 2.944 117 M HA 0.170 4.650 4.480 -0.000 0.000 0.235 117 M C 0.978 177.283 176.300 0.010 0.000 1.188 117 M CA -0.169 55.146 55.300 0.024 0.000 0.688 117 M CB 0.570 33.180 32.600 0.018 0.000 1.406 117 M HN 0.694 nan 8.290 nan 0.000 0.479 118 G N 1.491 110.298 108.800 0.013 0.000 2.448 118 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 118 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 118 G C 1.111 176.010 174.900 -0.000 0.000 1.127 118 G CA 0.622 45.725 45.100 0.004 0.000 0.766 118 G HN 0.456 nan 8.290 nan 0.000 0.552 119 N N 0.168 118.870 118.700 0.002 0.000 2.336 119 N HA 0.112 4.852 4.740 -0.000 0.000 0.189 119 N C 0.750 176.259 175.510 -0.002 0.000 1.113 119 N CA 0.044 53.094 53.050 0.000 0.000 0.858 119 N CB 0.512 39.001 38.487 0.002 0.000 0.970 119 N HN 0.376 nan 8.380 nan 0.000 0.471 120 E N 0.000 120.198 120.200 -0.003 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 120 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440