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 3m95_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMKFQYKEEH SFEKRKAEGE KIRRKYPDRV PVIVEKAPKA RLGDLDKKKY DATA SEQUENCE LVPSDLTVGQ FYFLIRKRIH LRPEDALFFF VNNVIPPTSA TMGSLYQEHH DATA SEQUENCE DEDFFLYIAF SDENVY 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.859 174.900 -0.068 0.000 0.946 0 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 1 M N 2.134 121.679 119.600 -0.092 0.000 2.233 1 M HA 0.476 4.956 4.480 -0.000 0.000 0.355 1 M C -0.332 175.967 176.300 -0.002 0.000 1.191 1 M CA -0.183 55.028 55.300 -0.150 0.000 1.101 1 M CB 1.655 34.175 32.600 -0.133 0.000 1.592 1 M HN -0.109 nan 8.290 nan 0.000 0.461 2 K N 2.869 123.229 120.400 -0.065 0.000 2.138 2 K HA 0.594 4.914 4.320 -0.000 0.000 0.263 2 K C -1.549 174.928 176.600 -0.204 0.000 0.965 2 K CA -0.230 56.038 56.287 -0.032 0.000 0.868 2 K CB 1.468 33.958 32.500 -0.017 0.000 1.083 2 K HN 0.490 nan 8.250 nan 0.000 0.443 3 F N 1.235 121.208 119.950 0.038 0.000 2.561 3 F HA 0.210 4.737 4.527 -0.000 0.000 0.313 3 F C 1.577 177.449 175.800 0.120 0.000 1.126 3 F CA -0.572 57.495 58.000 0.111 0.000 0.918 3 F CB 2.027 41.135 39.000 0.180 0.000 1.199 3 F HN 0.486 nan 8.300 nan 0.000 0.444 4 Q N 1.512 121.470 119.800 0.263 0.000 2.181 4 Q HA -0.257 4.083 4.340 -0.000 0.000 0.205 4 Q C 1.532 177.685 176.000 0.254 0.000 0.980 4 Q CA 1.846 57.766 55.803 0.195 0.000 0.862 4 Q CB -0.153 28.681 28.738 0.160 0.000 0.905 4 Q HN 0.799 nan 8.270 nan 0.000 0.429 5 Y N 1.673 122.149 120.300 0.293 0.000 2.165 5 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 5 Y C 1.897 177.986 175.900 0.315 0.000 1.155 5 Y CA 1.647 59.931 58.100 0.307 0.000 1.164 5 Y CB 0.093 38.703 38.460 0.250 0.000 0.978 5 Y HN -0.075 nan 8.280 nan 0.000 0.513 6 K N -0.106 120.469 120.400 0.292 0.000 2.057 6 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 6 K C 1.931 178.578 176.600 0.078 0.000 1.050 6 K CA 1.820 58.202 56.287 0.158 0.000 0.935 6 K CB -0.179 32.394 32.500 0.121 0.000 0.715 6 K HN 0.474 nan 8.250 nan 0.000 0.439 7 E N 0.736 120.975 120.200 0.066 0.000 2.150 7 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 7 E C 1.350 177.918 176.600 -0.053 0.000 0.985 7 E CA 0.903 57.312 56.400 0.016 0.000 0.814 7 E CB 0.093 29.805 29.700 0.020 0.000 0.752 7 E HN 0.362 nan 8.360 nan 0.000 0.466 8 E N -0.389 119.740 120.200 -0.119 0.000 2.479 8 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 8 E C -0.479 175.710 176.600 -0.685 0.000 1.049 8 E CA 0.183 56.380 56.400 -0.339 0.000 0.870 8 E CB 0.296 29.779 29.700 -0.360 0.000 0.944 8 E HN 0.278 nan 8.360 nan 0.000 0.492 9 H N -1.312 117.631 119.070 -0.212 0.000 2.894 9 H HA 0.230 4.786 4.556 -0.000 0.000 0.367 9 H C -0.678 174.601 175.328 -0.082 0.000 1.144 9 H CA -0.927 55.005 56.048 -0.195 0.000 1.180 9 H CB 1.525 31.061 29.762 -0.376 0.000 1.758 9 H HN -0.112 nan 8.280 nan 0.000 0.541 10 S N 2.053 117.810 115.700 0.094 0.000 2.558 10 S HA -0.090 4.380 4.470 -0.000 0.000 0.291 10 S C 1.156 175.862 174.600 0.176 0.000 1.306 10 S CA -0.392 57.883 58.200 0.126 0.000 1.056 10 S CB 0.279 63.547 63.200 0.114 0.000 0.836 10 S HN 0.674 nan 8.310 nan 0.000 0.504 11 F N 2.073 122.067 119.950 0.074 0.000 2.120 11 F HA -0.218 4.309 4.527 0.000 0.000 0.300 11 F C 2.359 178.233 175.800 0.123 0.000 1.095 11 F CA 2.195 60.257 58.000 0.105 0.000 1.249 11 F CB -0.218 38.832 39.000 0.083 0.000 0.995 11 F HN 0.859 nan 8.300 nan 0.000 0.480 12 E N 0.484 120.836 120.200 0.254 0.000 2.070 12 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 12 E C 2.168 178.787 176.600 0.032 0.000 1.004 12 E CA 1.821 58.295 56.400 0.123 0.000 0.805 12 E CB -0.185 29.612 29.700 0.162 0.000 0.744 12 E HN 0.483 nan 8.360 nan 0.000 0.451 13 K N -0.142 120.294 120.400 0.061 0.000 2.148 13 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 13 K C 2.381 179.020 176.600 0.064 0.000 1.050 13 K CA 1.016 57.339 56.287 0.060 0.000 0.942 13 K CB -0.027 32.520 32.500 0.078 0.000 0.724 13 K HN 0.075 nan 8.250 nan 0.000 0.446 14 R N 0.903 121.436 120.500 0.055 0.000 2.066 14 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 14 R C 2.351 178.730 176.300 0.133 0.000 1.131 14 R CA 1.144 57.336 56.100 0.152 0.000 0.955 14 R CB -0.096 30.294 30.300 0.151 0.000 0.851 14 R HN 0.059 nan 8.270 nan 0.000 0.432 15 K N 0.685 121.006 120.400 -0.132 0.000 2.032 15 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 15 K C 2.061 178.645 176.600 -0.027 0.000 1.048 15 K CA 1.531 57.747 56.287 -0.119 0.000 0.927 15 K CB -0.119 32.190 32.500 -0.318 0.000 0.712 15 K HN 0.169 nan 8.250 nan 0.000 0.441 16 A N 1.331 124.135 122.820 -0.026 0.000 1.883 16 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 16 A C 2.018 179.582 177.584 -0.033 0.000 1.186 16 A CA 1.886 53.905 52.037 -0.029 0.000 0.624 16 A CB -0.579 18.418 19.000 -0.005 0.000 0.822 16 A HN 0.568 nan 8.150 nan 0.000 0.444 17 E N -0.673 119.544 120.200 0.028 0.000 2.106 17 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 17 E C 2.067 178.616 176.600 -0.085 0.000 0.984 17 E CA 0.936 57.358 56.400 0.037 0.000 0.806 17 E CB -0.379 29.422 29.700 0.168 0.000 0.750 17 E HN 0.533 nan 8.360 nan 0.000 0.458 18 G N 0.576 109.305 108.800 -0.119 0.000 2.422 18 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 18 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 18 G C 1.437 176.171 174.900 -0.276 0.000 1.146 18 G CA 0.792 45.680 45.100 -0.354 0.000 0.769 18 G HN 0.291 nan 8.290 nan 0.000 0.547 19 E N 0.476 120.514 120.200 -0.270 0.000 2.107 19 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 19 E C 2.483 178.908 176.600 -0.292 0.000 0.982 19 E CA 1.230 57.375 56.400 -0.425 0.000 0.809 19 E CB 0.104 29.568 29.700 -0.392 0.000 0.756 19 E HN 0.545 nan 8.360 nan 0.000 0.459 20 K N 0.413 120.694 120.400 -0.198 0.000 2.062 20 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 20 K C 1.843 178.347 176.600 -0.160 0.000 1.051 20 K CA 1.257 57.449 56.287 -0.159 0.000 0.941 20 K CB -0.433 32.002 32.500 -0.108 0.000 0.719 20 K HN 0.102 nan 8.250 nan 0.000 0.440 21 I N 0.823 121.298 120.570 -0.158 0.000 2.286 21 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 21 I C 2.189 178.234 176.117 -0.119 0.000 1.115 21 I CA 1.000 62.235 61.300 -0.109 0.000 1.392 21 I CB -0.170 37.728 38.000 -0.169 0.000 1.065 21 I HN 0.192 nan 8.210 nan 0.000 0.418 22 R N 0.212 120.592 120.500 -0.199 0.000 2.276 22 R HA -0.021 4.319 4.340 -0.000 0.000 0.203 22 R C 2.086 178.286 176.300 -0.167 0.000 1.017 22 R CA 0.585 56.568 56.100 -0.195 0.000 1.010 22 R CB -0.343 29.827 30.300 -0.217 0.000 0.900 22 R HN 0.383 nan 8.270 nan 0.000 0.469 23 R N 0.426 120.818 120.500 -0.181 0.000 2.087 23 R HA 0.041 4.381 4.340 -0.000 0.000 0.216 23 R C 1.986 178.165 176.300 -0.202 0.000 1.114 23 R CA 0.776 56.773 56.100 -0.172 0.000 1.002 23 R CB 0.094 30.293 30.300 -0.170 0.000 0.903 23 R HN -0.087 nan 8.270 nan 0.000 0.445 24 K N -0.735 119.511 120.400 -0.257 0.000 2.439 24 K HA -0.093 4.227 4.320 -0.000 0.000 0.197 24 K C -0.599 175.539 176.600 -0.769 0.000 1.041 24 K CA 0.984 56.983 56.287 -0.479 0.000 0.970 24 K CB 0.340 32.526 32.500 -0.523 0.000 0.773 24 K HN 0.219 nan 8.250 nan 0.000 0.479 25 Y N -0.398 119.831 120.300 -0.119 0.000 2.580 25 Y HA 0.199 4.749 4.550 0.000 0.000 0.305 25 Y C -2.121 173.700 175.900 -0.132 0.000 1.069 25 Y CA -1.617 56.415 58.100 -0.113 0.000 1.193 25 Y CB 1.464 39.855 38.460 -0.116 0.000 1.126 25 Y HN 0.054 nan 8.280 nan 0.000 0.610 26 P HA -0.171 nan 4.420 nan 0.000 0.226 26 P C 0.822 178.097 177.300 -0.041 0.000 1.146 26 P CA 1.380 64.450 63.100 -0.051 0.000 0.773 26 P CB 0.533 32.202 31.700 -0.052 0.000 0.772 27 D N -0.379 120.021 120.400 0.000 0.000 2.190 27 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 27 D C 0.755 177.017 176.300 -0.064 0.000 0.992 27 D CA 1.147 55.140 54.000 -0.012 0.000 0.854 27 D CB 0.108 40.926 40.800 0.030 0.000 0.936 27 D HN 0.292 nan 8.370 nan 0.000 0.462 28 R N -1.184 119.262 120.500 -0.090 0.000 2.837 28 R HA 0.593 4.933 4.340 -0.000 0.000 0.271 28 R C -1.217 174.913 176.300 -0.283 0.000 0.993 28 R CA -1.080 54.918 56.100 -0.170 0.000 0.931 28 R CB 2.558 32.740 30.300 -0.196 0.000 1.206 28 R HN -0.139 nan 8.270 nan 0.000 0.474 29 V N -1.064 118.644 119.914 -0.344 0.000 2.588 29 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 29 V C -2.705 173.160 176.094 -0.382 0.000 1.042 29 V CA -2.628 59.341 62.300 -0.552 0.000 0.877 29 V CB 1.981 33.416 31.823 -0.646 0.000 0.996 29 V HN 0.662 nan 8.190 nan 0.000 0.425 30 P HA 0.455 nan 4.420 nan 0.000 0.293 30 P C -0.795 176.500 177.300 -0.009 0.000 1.300 30 P CA -0.166 62.794 63.100 -0.235 0.000 0.792 30 P CB 1.850 33.199 31.700 -0.586 0.000 0.925 31 V N 5.193 125.159 119.914 0.086 0.000 2.789 31 V HA 0.503 4.623 4.120 -0.000 0.000 0.311 31 V C -1.162 174.921 176.094 -0.019 0.000 1.073 31 V CA -1.125 61.189 62.300 0.023 0.000 0.921 31 V CB 1.998 33.738 31.823 -0.137 0.000 1.009 31 V HN 0.245 nan 8.190 nan 0.000 0.426 32 I N 6.547 126.910 120.570 -0.345 0.000 2.336 32 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 32 I C -0.243 175.782 176.117 -0.154 0.000 0.991 32 I CA -0.490 60.547 61.300 -0.438 0.000 1.227 32 I CB 1.516 38.905 38.000 -1.018 0.000 1.366 32 I HN 0.426 nan 8.210 nan 0.000 0.466 33 V N 6.648 126.629 119.914 0.112 0.000 2.409 33 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 33 V C -0.091 176.232 176.094 0.381 0.000 1.020 33 V CA -0.627 61.823 62.300 0.251 0.000 0.848 33 V CB 1.861 33.808 31.823 0.206 0.000 0.990 33 V HN 0.718 nan 8.190 nan 0.000 0.430 34 E N 2.360 122.823 120.200 0.437 0.000 2.367 34 E HA 0.438 4.788 4.350 -0.000 0.000 0.273 34 E C -1.006 175.408 176.600 -0.309 0.000 0.903 34 E CA -1.097 55.435 56.400 0.220 0.000 0.764 34 E CB 2.964 32.865 29.700 0.336 0.000 1.252 34 E HN 0.581 nan 8.360 nan 0.000 0.446 35 K N 1.088 121.094 120.400 -0.656 0.000 2.350 35 K HA 0.347 4.667 4.320 -0.000 0.000 0.279 35 K C -0.495 175.802 176.600 -0.504 0.000 1.027 35 K CA -0.187 55.418 56.287 -1.137 0.000 0.969 35 K CB 0.715 32.839 32.500 -0.627 0.000 0.954 35 K HN 0.558 nan 8.250 nan 0.000 0.474 36 A N 5.675 128.266 122.820 -0.383 0.000 2.498 36 A HA 0.216 4.536 4.320 -0.000 0.000 0.239 36 A C -2.185 175.189 177.584 -0.350 0.000 1.068 36 A CA -1.184 50.641 52.037 -0.352 0.000 0.766 36 A CB -0.339 18.395 19.000 -0.443 0.000 1.003 36 A HN 0.595 nan 8.150 nan 0.000 0.497 37 P HA 0.021 nan 4.420 nan 0.000 0.255 37 P C -0.092 177.074 177.300 -0.223 0.000 1.161 37 P CA 0.671 63.614 63.100 -0.261 0.000 0.768 37 P CB 0.041 31.576 31.700 -0.276 0.000 0.746 38 K N 1.072 121.387 120.400 -0.142 0.000 3.213 38 K HA -0.203 4.117 4.320 -0.000 0.000 0.266 38 K C 0.212 176.756 176.600 -0.095 0.000 0.911 38 K CA 0.804 57.033 56.287 -0.097 0.000 0.684 38 K CB -1.621 30.833 32.500 -0.077 0.000 1.402 38 K HN 0.576 nan 8.250 nan 0.000 0.465 39 A N 0.884 123.647 122.820 -0.095 0.000 2.462 39 A HA 0.252 4.572 4.320 -0.000 0.000 0.243 39 A C 0.299 177.899 177.584 0.027 0.000 1.076 39 A CA -0.010 52.018 52.037 -0.016 0.000 0.773 39 A CB 0.297 19.311 19.000 0.023 0.000 1.010 39 A HN 0.412 nan 8.150 nan 0.000 0.493 40 R N 1.599 122.133 120.500 0.056 0.000 3.785 40 R HA 0.348 4.688 4.340 -0.000 0.000 0.255 40 R C -0.893 175.460 176.300 0.089 0.000 1.485 40 R CA -0.252 55.883 56.100 0.057 0.000 1.555 40 R CB -0.202 30.123 30.300 0.041 0.000 1.362 40 R HN 0.608 nan 8.270 nan 0.000 0.702 41 L N -3.409 117.885 121.223 0.119 0.000 2.654 41 L HA 0.672 5.012 4.340 -0.000 0.000 0.257 41 L C 0.223 177.192 176.870 0.165 0.000 1.093 41 L CA -1.630 53.297 54.840 0.145 0.000 0.903 41 L CB -0.459 41.709 42.059 0.181 0.000 1.520 41 L HN 0.185 nan 8.230 nan 0.000 0.402 42 G N 0.125 109.022 108.800 0.162 0.000 2.414 42 G HA2 0.227 4.187 3.960 -0.000 0.000 0.236 42 G HA3 0.227 4.187 3.960 -0.000 0.000 0.236 42 G C -0.260 174.793 174.900 0.256 0.000 1.293 42 G CA -0.137 45.066 45.100 0.172 0.000 0.869 42 G HN 0.663 nan 8.290 nan 0.000 0.556 43 D N 0.194 120.724 120.400 0.217 0.000 2.339 43 D HA 0.131 4.771 4.640 -0.000 0.000 0.245 43 D C 0.641 177.112 176.300 0.285 0.000 1.115 43 D CA -0.104 54.048 54.000 0.254 0.000 0.917 43 D CB 1.683 42.580 40.800 0.161 0.000 1.192 43 D HN 0.081 nan 8.370 nan 0.000 0.428 44 L N 1.228 122.664 121.223 0.354 0.000 2.466 44 L HA -0.009 4.331 4.340 -0.000 0.000 0.257 44 L C 1.256 178.245 176.870 0.199 0.000 1.189 44 L CA -0.287 54.723 54.840 0.283 0.000 0.813 44 L CB 0.834 43.124 42.059 0.385 0.000 1.118 44 L HN 0.475 nan 8.230 nan 0.000 0.471 45 D N 0.282 120.775 120.400 0.156 0.000 2.338 45 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 45 D C 0.019 176.371 176.300 0.088 0.000 0.997 45 D CA 0.287 54.360 54.000 0.121 0.000 0.880 45 D CB 0.207 41.075 40.800 0.113 0.000 0.980 45 D HN 0.364 nan 8.370 nan 0.000 0.509 46 K N 0.187 120.641 120.400 0.090 0.000 2.579 46 K HA 0.367 4.686 4.320 -0.000 0.000 0.250 46 K C -0.145 176.472 176.600 0.030 0.000 0.952 46 K CA -0.764 55.507 56.287 -0.026 0.000 0.857 46 K CB 2.226 34.601 32.500 -0.208 0.000 1.123 46 K HN -0.297 nan 8.250 nan 0.000 0.433 47 K N 1.678 122.096 120.400 0.029 0.000 2.155 47 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 47 K C 0.248 176.842 176.600 -0.010 0.000 1.052 47 K CA 1.123 57.460 56.287 0.084 0.000 0.948 47 K CB 0.159 32.666 32.500 0.012 0.000 0.728 47 K HN 0.489 nan 8.250 nan 0.000 0.448 48 K N 0.610 120.847 120.400 -0.272 0.000 2.339 48 K HA 0.185 4.505 4.320 -0.000 0.000 0.264 48 K C -1.591 174.787 176.600 -0.371 0.000 0.986 48 K CA -0.480 55.646 56.287 -0.268 0.000 0.866 48 K CB 0.654 32.980 32.500 -0.290 0.000 1.103 48 K HN -0.204 nan 8.250 nan 0.000 0.441 49 Y N 2.665 122.967 120.300 0.002 0.000 2.562 49 Y HA 0.513 5.063 4.550 -0.000 0.000 0.343 49 Y C -0.833 175.055 175.900 -0.020 0.000 1.025 49 Y CA -1.269 56.852 58.100 0.034 0.000 1.082 49 Y CB 1.785 40.335 38.460 0.151 0.000 1.264 49 Y HN 0.442 nan 8.280 nan 0.000 0.478 50 L N 3.699 124.978 121.223 0.094 0.000 2.442 50 L HA 0.670 5.010 4.340 -0.000 0.000 0.261 50 L C -1.157 175.673 176.870 -0.067 0.000 1.000 50 L CA -0.644 54.166 54.840 -0.051 0.000 0.882 50 L CB 0.803 42.787 42.059 -0.126 0.000 1.207 50 L HN 0.467 nan 8.230 nan 0.000 0.443 51 V N 2.917 122.774 119.914 -0.096 0.000 2.732 51 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 51 V C -2.515 173.501 176.094 -0.131 0.000 1.053 51 V CA -2.348 59.901 62.300 -0.085 0.000 0.957 51 V CB 1.284 33.036 31.823 -0.117 0.000 1.018 51 V HN 0.624 nan 8.190 nan 0.000 0.452 52 P HA 0.163 nan 4.420 nan 0.000 0.271 52 P C 0.942 178.191 177.300 -0.086 0.000 1.220 52 P CA 0.356 63.407 63.100 -0.082 0.000 0.768 52 P CB 1.203 32.877 31.700 -0.043 0.000 0.848 53 S N 2.962 118.606 115.700 -0.092 0.000 2.440 53 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 53 S C 1.307 175.884 174.600 -0.039 0.000 1.010 53 S CA 1.726 59.879 58.200 -0.078 0.000 0.972 53 S CB -0.884 62.275 63.200 -0.069 0.000 0.774 53 S HN 0.531 nan 8.310 nan 0.000 0.501 54 D N 0.481 120.864 120.400 -0.028 0.000 2.347 54 D HA 0.043 4.683 4.640 -0.000 0.000 0.215 54 D C 0.721 177.022 176.300 0.002 0.000 0.976 54 D CA -0.118 53.876 54.000 -0.010 0.000 0.884 54 D CB -0.679 40.116 40.800 -0.008 0.000 0.915 54 D HN 0.446 nan 8.370 nan 0.000 0.526 55 L N 2.081 123.305 121.223 0.001 0.000 2.461 55 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 55 L C 0.649 177.546 176.870 0.046 0.000 1.197 55 L CA -0.005 54.854 54.840 0.031 0.000 0.836 55 L CB 1.007 43.094 42.059 0.048 0.000 1.105 55 L HN 0.099 nan 8.230 nan 0.000 0.477 56 T N 0.901 115.502 114.554 0.078 0.000 2.874 56 T HA 0.277 4.627 4.350 -0.000 0.000 0.281 56 T C 1.252 176.060 174.700 0.180 0.000 0.994 56 T CA -0.510 61.652 62.100 0.103 0.000 1.015 56 T CB 1.059 69.981 68.868 0.090 0.000 1.028 56 T HN 0.351 nan 8.240 nan 0.000 0.523 57 V N 2.347 122.380 119.914 0.197 0.000 2.407 57 V HA -0.004 4.116 4.120 -0.000 0.000 0.248 57 V C 2.862 179.205 176.094 0.415 0.000 1.055 57 V CA 2.332 64.809 62.300 0.295 0.000 1.049 57 V CB -1.484 30.496 31.823 0.263 0.000 0.662 57 V HN 1.123 nan 8.190 nan 0.000 0.455 58 G N -0.863 108.137 108.800 0.332 0.000 2.446 58 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 58 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 58 G C 1.482 176.552 174.900 0.284 0.000 1.168 58 G CA 0.828 46.112 45.100 0.307 0.000 0.771 58 G HN 0.556 nan 8.290 nan 0.000 0.551 59 Q N -1.082 118.853 119.800 0.225 0.000 2.230 59 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 59 Q C 2.141 178.332 176.000 0.318 0.000 0.963 59 Q CA 0.616 56.542 55.803 0.205 0.000 0.866 59 Q CB -0.158 28.650 28.738 0.117 0.000 0.931 59 Q HN 0.500 nan 8.270 nan 0.000 0.452 60 F N -0.224 119.831 119.950 0.175 0.000 2.163 60 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 60 F C 1.589 177.519 175.800 0.218 0.000 1.094 60 F CA 1.053 59.141 58.000 0.147 0.000 1.290 60 F CB -0.283 38.771 39.000 0.089 0.000 1.017 60 F HN 0.006 nan 8.300 nan 0.000 0.483 61 Y N -1.031 119.357 120.300 0.145 0.000 2.114 61 Y HA -0.360 4.190 4.550 -0.000 0.000 0.282 61 Y C 2.482 178.254 175.900 -0.213 0.000 1.165 61 Y CA 2.264 60.216 58.100 -0.248 0.000 1.148 61 Y CB -0.911 37.330 38.460 -0.364 0.000 0.972 61 Y HN 0.180 nan 8.280 nan 0.000 0.504 62 F N 0.190 120.147 119.950 0.012 0.000 2.091 62 F HA -0.297 4.230 4.527 -0.000 0.000 0.299 62 F C 1.869 177.599 175.800 -0.116 0.000 1.103 62 F CA 1.740 59.702 58.000 -0.062 0.000 1.228 62 F CB -0.497 38.484 39.000 -0.032 0.000 0.984 62 F HN -0.066 nan 8.300 nan 0.000 0.477 63 L N -0.524 120.658 121.223 -0.070 0.000 2.179 63 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 63 L C 2.342 178.993 176.870 -0.365 0.000 1.096 63 L CA 0.283 55.002 54.840 -0.201 0.000 0.779 63 L CB -0.532 41.483 42.059 -0.074 0.000 0.922 63 L HN 0.168 nan 8.230 nan 0.000 0.443 64 I N 0.022 120.315 120.570 -0.461 0.000 2.353 64 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 64 I C 2.626 178.503 176.117 -0.400 0.000 1.119 64 I CA 1.285 62.297 61.300 -0.479 0.000 1.417 64 I CB -0.969 36.734 38.000 -0.495 0.000 1.078 64 I HN 0.270 nan 8.210 nan 0.000 0.421 65 R N 0.505 120.781 120.500 -0.374 0.000 2.117 65 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 65 R C 2.219 178.293 176.300 -0.377 0.000 1.143 65 R CA 1.005 56.888 56.100 -0.363 0.000 0.968 65 R CB -0.216 29.874 30.300 -0.349 0.000 0.863 65 R HN 0.266 nan 8.270 nan 0.000 0.444 66 K N 0.447 120.587 120.400 -0.434 0.000 2.025 66 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 66 K C 2.070 178.423 176.600 -0.412 0.000 1.049 66 K CA 1.037 57.093 56.287 -0.385 0.000 0.933 66 K CB -0.139 32.136 32.500 -0.374 0.000 0.714 66 K HN 0.036 nan 8.250 nan 0.000 0.438 67 R N 1.417 121.696 120.500 -0.369 0.000 2.103 67 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 67 R C 2.220 178.170 176.300 -0.583 0.000 1.142 67 R CA 1.246 57.122 56.100 -0.373 0.000 0.960 67 R CB -0.981 29.217 30.300 -0.169 0.000 0.858 67 R HN 0.460 nan 8.270 nan 0.000 0.439 68 I N -1.813 118.497 120.570 -0.432 0.000 3.684 68 I HA 0.052 4.222 4.170 -0.000 0.000 0.304 68 I C -0.695 175.333 176.117 -0.150 0.000 1.278 68 I CA 0.356 61.492 61.300 -0.275 0.000 1.272 68 I CB -0.659 37.206 38.000 -0.225 0.000 1.029 68 I HN 0.276 nan 8.210 nan 0.000 0.458 69 H N -0.525 118.486 119.070 -0.099 0.000 2.933 69 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 69 H C -0.274 175.004 175.328 -0.083 0.000 1.280 69 H CA 0.093 56.092 56.048 -0.081 0.000 1.155 69 H CB -2.077 27.659 29.762 -0.043 0.000 1.379 69 H HN 0.252 nan 8.280 nan 0.000 0.419 70 L N 0.676 121.862 121.223 -0.061 0.000 2.464 70 L HA 0.323 4.663 4.340 -0.000 0.000 0.264 70 L C 1.151 177.981 176.870 -0.066 0.000 1.199 70 L CA 0.326 55.124 54.840 -0.070 0.000 0.818 70 L CB 0.501 42.478 42.059 -0.136 0.000 1.102 70 L HN 0.304 nan 8.230 nan 0.000 0.473 71 R N 2.527 122.995 120.500 -0.053 0.000 2.598 71 R HA 0.310 4.650 4.340 -0.000 0.000 0.279 71 R C -1.510 174.750 176.300 -0.067 0.000 0.984 71 R CA -1.547 54.523 56.100 -0.050 0.000 0.999 71 R CB 0.281 30.563 30.300 -0.029 0.000 1.114 71 R HN 0.406 nan 8.270 nan 0.000 0.493 72 P HA -0.251 nan 4.420 nan 0.000 0.217 72 P C 0.788 178.048 177.300 -0.067 0.000 1.151 72 P CA 1.418 64.480 63.100 -0.064 0.000 0.849 72 P CB 0.151 31.827 31.700 -0.041 0.000 0.787 73 E N -0.319 119.851 120.200 -0.049 0.000 2.418 73 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 73 E C -0.059 176.512 176.600 -0.048 0.000 1.026 73 E CA 0.696 57.070 56.400 -0.043 0.000 0.862 73 E CB -0.837 28.848 29.700 -0.024 0.000 0.799 73 E HN 0.264 nan 8.360 nan 0.000 0.518 74 D N 1.515 121.880 120.400 -0.059 0.000 2.304 74 D HA 0.388 5.028 4.640 -0.000 0.000 0.247 74 D C -0.365 175.871 176.300 -0.106 0.000 1.089 74 D CA -0.104 53.863 54.000 -0.055 0.000 0.910 74 D CB 1.503 42.276 40.800 -0.046 0.000 1.199 74 D HN 0.197 nan 8.370 nan 0.000 0.426 75 A N 1.608 124.378 122.820 -0.083 0.000 2.304 75 A HA 0.599 4.919 4.320 -0.000 0.000 0.301 75 A C -0.701 176.750 177.584 -0.222 0.000 1.132 75 A CA -0.397 51.532 52.037 -0.179 0.000 0.819 75 A CB 0.566 19.568 19.000 0.004 0.000 1.094 75 A HN 0.436 nan 8.150 nan 0.000 0.492 76 L N 1.432 122.358 121.223 -0.495 0.000 2.526 76 L HA 0.741 5.081 4.340 -0.000 0.000 0.263 76 L C -1.935 174.652 176.870 -0.472 0.000 0.943 76 L CA -0.091 54.584 54.840 -0.275 0.000 0.859 76 L CB 1.523 43.466 42.059 -0.193 0.000 1.313 76 L HN 0.595 nan 8.230 nan 0.000 0.406 77 F N 4.637 124.686 119.950 0.165 0.000 2.529 77 F HA 0.580 5.107 4.527 0.000 0.000 0.320 77 F C -0.506 175.343 175.800 0.080 0.000 1.118 77 F CA -0.531 57.510 58.000 0.069 0.000 0.915 77 F CB 1.583 40.547 39.000 -0.061 0.000 1.161 77 F HN 0.150 nan 8.300 nan 0.000 0.445 78 F N 2.882 122.835 119.950 0.004 0.000 2.384 78 F HA 0.474 5.001 4.527 -0.000 0.000 0.338 78 F C -0.436 175.092 175.800 -0.454 0.000 1.103 78 F CA -1.510 56.398 58.000 -0.154 0.000 1.157 78 F CB 0.582 39.398 39.000 -0.307 0.000 1.167 78 F HN 0.168 nan 8.300 nan 0.000 0.529 79 F N 1.710 121.891 119.950 0.385 0.000 2.518 79 F HA 0.582 5.109 4.527 0.000 0.000 0.323 79 F C -0.532 175.330 175.800 0.103 0.000 1.129 79 F CA -1.113 57.013 58.000 0.211 0.000 0.920 79 F CB 1.608 40.716 39.000 0.181 0.000 1.160 79 F HN -0.034 nan 8.300 nan 0.000 0.440 80 V N 2.755 122.757 119.914 0.146 0.000 2.448 80 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 80 V C 0.088 176.144 176.094 -0.062 0.000 1.025 80 V CA -1.317 60.996 62.300 0.022 0.000 0.859 80 V CB 1.321 33.092 31.823 -0.087 0.000 0.988 80 V HN 0.901 nan 8.190 nan 0.000 0.431 81 N N 4.484 123.161 118.700 -0.039 0.000 2.710 81 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 81 N C 0.854 176.327 175.510 -0.062 0.000 1.059 81 N CA 0.736 53.745 53.050 -0.067 0.000 0.720 81 N CB -0.621 37.798 38.487 -0.114 0.000 0.983 81 N HN 0.847 nan 8.380 nan 0.000 0.544 82 N N -2.157 116.509 118.700 -0.057 0.000 2.948 82 N HA -0.171 4.568 4.740 -0.000 0.000 0.239 82 N C -1.148 174.463 175.510 0.170 0.000 0.954 82 N CA 1.232 54.253 53.050 -0.049 0.000 0.941 82 N CB -0.727 37.698 38.487 -0.104 0.000 1.101 82 N HN 0.175 nan 8.380 nan 0.000 0.579 83 V N 1.602 121.623 119.914 0.179 0.000 2.735 83 V HA 0.502 4.622 4.120 -0.000 0.000 0.310 83 V C 0.629 176.815 176.094 0.154 0.000 1.061 83 V CA -0.735 61.664 62.300 0.165 0.000 0.913 83 V CB 2.101 33.951 31.823 0.044 0.000 1.005 83 V HN 0.073 nan 8.190 nan 0.000 0.428 84 I N 7.503 128.138 120.570 0.109 0.000 2.505 84 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 84 I C -1.725 174.446 176.117 0.090 0.000 1.104 84 I CA -0.997 60.317 61.300 0.024 0.000 1.387 84 I CB 0.883 38.894 38.000 0.018 0.000 1.404 84 I HN 0.492 nan 8.210 nan 0.000 0.528 85 P HA 0.354 nan 4.420 nan 0.000 0.278 85 P C -2.660 174.744 177.300 0.174 0.000 1.258 85 P CA -1.750 61.427 63.100 0.128 0.000 0.811 85 P CB -0.011 31.768 31.700 0.132 0.000 1.063 86 P HA 0.097 nan 4.420 nan 0.000 0.281 86 P C 1.068 178.475 177.300 0.177 0.000 1.252 86 P CA -0.090 63.095 63.100 0.143 0.000 0.778 86 P CB 0.190 31.956 31.700 0.110 0.000 0.895 87 T N -0.847 113.821 114.554 0.191 0.000 2.897 87 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 87 T C 1.493 176.273 174.700 0.134 0.000 1.084 87 T CA 1.563 63.783 62.100 0.200 0.000 1.123 87 T CB -1.013 67.935 68.868 0.133 0.000 0.865 87 T HN 0.320 nan 8.240 nan 0.000 0.496 88 S N 2.393 118.153 115.700 0.099 0.000 2.370 88 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 88 S C 1.494 176.138 174.600 0.075 0.000 1.033 88 S CA 0.537 58.780 58.200 0.072 0.000 1.011 88 S CB -0.744 62.493 63.200 0.060 0.000 0.852 88 S HN 0.950 nan 8.310 nan 0.000 0.457 89 A N 2.558 125.432 122.820 0.091 0.000 2.425 89 A HA 0.460 4.780 4.320 -0.000 0.000 0.242 89 A C 0.900 178.531 177.584 0.078 0.000 1.077 89 A CA -0.177 51.910 52.037 0.084 0.000 0.781 89 A CB -0.093 18.967 19.000 0.099 0.000 1.020 89 A HN 0.456 nan 8.150 nan 0.000 0.494 90 T N -0.138 114.451 114.554 0.059 0.000 2.816 90 T HA 0.359 4.709 4.350 -0.000 0.000 0.282 90 T C 1.197 175.917 174.700 0.034 0.000 0.993 90 T CA -0.577 61.548 62.100 0.043 0.000 0.994 90 T CB 0.453 69.338 68.868 0.028 0.000 1.025 90 T HN 0.433 nan 8.240 nan 0.000 0.529 91 M N 0.845 120.442 119.600 -0.007 0.000 2.319 91 M HA 0.100 4.580 4.480 -0.000 0.000 0.265 91 M C 2.529 178.826 176.300 -0.005 0.000 1.068 91 M CA 1.319 56.584 55.300 -0.058 0.000 1.118 91 M CB -1.657 30.830 32.600 -0.188 0.000 1.395 91 M HN 0.971 nan 8.290 nan 0.000 0.435 92 G N -0.294 108.507 108.800 0.003 0.000 2.484 92 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 92 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 92 G C 1.672 176.639 174.900 0.113 0.000 1.130 92 G CA 1.261 46.381 45.100 0.034 0.000 0.784 92 G HN 0.578 nan 8.290 nan 0.000 0.543 93 S N -1.003 114.749 115.700 0.087 0.000 2.524 93 S HA 0.239 4.709 4.470 -0.000 0.000 0.222 93 S C 2.070 176.714 174.600 0.074 0.000 1.040 93 S CA -0.154 58.091 58.200 0.075 0.000 0.915 93 S CB -0.006 63.223 63.200 0.048 0.000 0.831 93 S HN 0.153 nan 8.310 nan 0.000 0.492 94 L N 0.344 121.629 121.223 0.104 0.000 1.989 94 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 94 L C 2.414 179.378 176.870 0.157 0.000 1.071 94 L CA 2.299 57.229 54.840 0.150 0.000 0.749 94 L CB -0.664 41.463 42.059 0.114 0.000 0.890 94 L HN 0.451 nan 8.230 nan 0.000 0.431 95 Y N 0.814 121.133 120.300 0.032 0.000 2.014 95 Y HA -0.417 4.133 4.550 0.000 0.000 0.270 95 Y C 2.889 178.869 175.900 0.133 0.000 1.145 95 Y CA 2.428 60.568 58.100 0.068 0.000 1.106 95 Y CB -0.627 37.841 38.460 0.013 0.000 0.968 95 Y HN 0.228 nan 8.280 nan 0.000 0.484 96 Q N -0.144 119.778 119.800 0.203 0.000 2.197 96 Q HA -0.318 4.022 4.340 -0.000 0.000 0.211 96 Q C 2.191 178.122 176.000 -0.115 0.000 0.993 96 Q CA 2.329 58.196 55.803 0.106 0.000 0.883 96 Q CB -0.269 28.539 28.738 0.116 0.000 0.916 96 Q HN 0.690 nan 8.270 nan 0.000 0.418 97 E N -1.835 118.225 120.200 -0.233 0.000 2.318 97 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 97 E C 0.441 176.542 176.600 -0.832 0.000 0.998 97 E CA 0.393 56.471 56.400 -0.536 0.000 0.859 97 E CB 0.425 29.739 29.700 -0.643 0.000 0.812 97 E HN 0.482 nan 8.360 nan 0.000 0.492 98 H N -1.537 117.408 119.070 -0.208 0.000 3.480 98 H HA 0.060 4.616 4.556 -0.000 0.000 0.257 98 H C -0.256 174.906 175.328 -0.276 0.000 1.196 98 H CA -0.110 55.807 56.048 -0.217 0.000 1.100 98 H CB -0.173 29.537 29.762 -0.087 0.000 1.683 98 H HN 0.238 nan 8.280 nan 0.000 0.702 99 H N 0.255 119.149 119.070 -0.294 0.000 2.895 99 H HA 0.199 4.755 4.556 -0.000 0.000 0.371 99 H C -0.117 175.078 175.328 -0.222 0.000 1.219 99 H CA -0.136 55.673 56.048 -0.398 0.000 1.431 99 H CB 0.659 29.801 29.762 -1.033 0.000 1.414 99 H HN 0.069 nan 8.280 nan 0.000 0.617 100 D N -0.698 119.774 120.400 0.121 0.000 2.423 100 D HA 0.033 4.673 4.640 -0.000 0.000 0.255 100 D C 0.941 177.279 176.300 0.063 0.000 1.174 100 D CA -0.533 53.541 54.000 0.124 0.000 1.008 100 D CB 0.859 41.854 40.800 0.326 0.000 1.101 100 D HN 0.710 nan 8.370 nan 0.000 0.516 101 E N 0.388 120.637 120.200 0.082 0.000 2.204 101 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 101 E C 0.944 177.622 176.600 0.128 0.000 0.990 101 E CA 0.878 57.335 56.400 0.095 0.000 0.821 101 E CB -0.226 29.678 29.700 0.340 0.000 0.750 101 E HN 0.574 nan 8.360 nan 0.000 0.477 102 D N -0.446 120.053 120.400 0.166 0.000 2.336 102 D HA -0.126 4.514 4.640 -0.000 0.000 0.229 102 D C 0.199 176.709 176.300 0.350 0.000 1.061 102 D CA -0.223 53.813 54.000 0.060 0.000 0.875 102 D CB -0.664 40.168 40.800 0.053 0.000 0.904 102 D HN 0.055 nan 8.370 nan 0.000 0.525 103 F N -1.985 118.040 119.950 0.127 0.000 3.006 103 F HA -0.238 4.289 4.527 -0.000 0.000 0.289 103 F C -0.110 175.709 175.800 0.032 0.000 0.772 103 F CA 0.243 58.240 58.000 -0.004 0.000 1.162 103 F CB -2.415 36.517 39.000 -0.114 0.000 1.382 103 F HN -0.045 nan 8.300 nan 0.000 0.406 104 F N 0.150 120.236 119.950 0.226 0.000 2.403 104 F HA 0.587 5.114 4.527 -0.000 0.000 0.326 104 F C 0.309 176.139 175.800 0.049 0.000 1.081 104 F CA -1.144 56.900 58.000 0.073 0.000 1.041 104 F CB 1.017 39.843 39.000 -0.290 0.000 1.234 104 F HN -0.190 nan 8.300 nan 0.000 0.503 105 L N 2.612 123.953 121.223 0.196 0.000 2.275 105 L HA 0.429 4.769 4.340 -0.000 0.000 0.288 105 L C -1.628 175.144 176.870 -0.164 0.000 1.046 105 L CA -0.407 54.488 54.840 0.091 0.000 0.805 105 L CB 0.244 42.400 42.059 0.162 0.000 1.193 105 L HN 0.386 nan 8.230 nan 0.000 0.426 106 Y N 5.723 125.947 120.300 -0.126 0.000 2.330 106 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 106 Y C -0.083 175.709 175.900 -0.180 0.000 1.036 106 Y CA -0.324 57.548 58.100 -0.380 0.000 1.125 106 Y CB 1.382 39.370 38.460 -0.787 0.000 1.194 106 Y HN 0.424 nan 8.280 nan 0.000 0.469 107 I N 3.418 124.002 120.570 0.023 0.000 2.447 107 I HA 0.611 4.781 4.170 -0.000 0.000 0.287 107 I C -0.435 175.945 176.117 0.438 0.000 1.023 107 I CA -0.891 60.488 61.300 0.131 0.000 1.083 107 I CB 1.622 39.492 38.000 -0.215 0.000 1.245 107 I HN 0.641 nan 8.210 nan 0.000 0.434 108 A N 6.266 129.422 122.820 0.560 0.000 2.281 108 A HA 0.940 5.260 4.320 -0.000 0.000 0.329 108 A C -0.893 177.075 177.584 0.640 0.000 1.122 108 A CA -0.310 52.029 52.037 0.503 0.000 0.850 108 A CB 1.041 20.287 19.000 0.410 0.000 1.207 108 A HN 0.639 nan 8.150 nan 0.000 0.495 109 F N -0.676 119.587 119.950 0.522 0.000 2.613 109 F HA 0.874 5.401 4.527 0.000 0.000 0.314 109 F C -0.334 175.765 175.800 0.498 0.000 1.075 109 F CA -0.780 57.573 58.000 0.589 0.000 0.945 109 F CB 1.369 40.667 39.000 0.497 0.000 1.310 109 F HN 0.679 nan 8.300 nan 0.000 0.467 110 S N -0.336 115.866 115.700 0.838 0.000 2.625 110 S HA 0.326 4.796 4.470 -0.000 0.000 0.271 110 S C -0.715 174.234 174.600 0.582 0.000 1.161 110 S CA -0.132 58.416 58.200 0.581 0.000 0.820 110 S CB 1.420 64.884 63.200 0.440 0.000 1.137 110 S HN 0.922 nan 8.310 nan 0.000 0.470 111 D N 0.468 121.119 120.400 0.420 0.000 2.339 111 D HA 0.157 4.797 4.640 -0.000 0.000 0.217 111 D C -0.017 176.586 176.300 0.505 0.000 1.050 111 D CA 0.284 54.520 54.000 0.393 0.000 0.856 111 D CB 0.141 41.082 40.800 0.235 0.000 0.922 111 D HN 0.377 nan 8.370 nan 0.000 0.518 112 E N 0.523 120.974 120.200 0.420 0.000 2.235 112 E HA 0.157 4.507 4.350 -0.000 0.000 0.265 112 E C 0.556 177.166 176.600 0.017 0.000 0.940 112 E CA -0.514 56.004 56.400 0.197 0.000 0.819 112 E CB 1.357 31.110 29.700 0.089 0.000 1.206 112 E HN 0.343 nan 8.360 nan 0.000 0.409 113 N N -0.696 117.704 118.700 -0.500 0.000 2.461 113 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 113 N C -0.330 175.224 175.510 0.074 0.000 1.134 113 N CA 0.032 52.718 53.050 -0.607 0.000 0.878 113 N CB 0.410 38.330 38.487 -0.945 0.000 0.972 113 N HN -0.045 nan 8.380 nan 0.000 0.456 114 V N 1.489 121.448 119.914 0.075 0.000 2.540 114 V HA 0.206 4.326 4.120 -0.000 0.000 0.302 114 V C -0.448 175.498 176.094 -0.247 0.000 1.035 114 V CA -1.086 61.218 62.300 0.006 0.000 0.873 114 V CB 1.012 32.819 31.823 -0.028 0.000 0.992 114 V HN 0.154 nan 8.190 nan 0.000 0.428 115 Y N 0.000 119.882 120.300 -0.697 0.000 2.660 115 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 115 Y CA 0.000 57.589 58.100 -0.852 0.000 1.940 115 Y CB 0.000 37.933 38.460 -0.878 0.000 1.050 115 Y HN 0.000 nan 8.280 nan 0.000 0.758