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 3dd7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISRY GGLPGMXDPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYG 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 0.000 176.233 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 R N 1.509 121.889 120.500 -0.199 0.000 2.202 2 R HA 0.455 4.765 4.340 -0.050 0.000 0.334 2 R C -0.890 175.342 176.300 -0.113 0.000 1.036 2 R CA -0.209 55.812 56.100 -0.132 0.000 0.878 2 R CB 0.532 30.739 30.300 -0.155 0.000 1.067 2 R HN 0.684 nan 8.270 nan 0.000 0.457 3 H N 3.599 122.782 119.070 0.189 0.000 2.580 3 H HA 0.370 4.898 4.556 -0.047 0.000 0.324 3 H C 0.005 175.421 175.328 0.146 0.000 1.436 3 H CA -0.473 55.750 56.048 0.291 0.000 1.464 3 H CB 1.247 31.184 29.762 0.293 0.000 1.752 3 H HN 0.459 nan 8.280 nan 0.000 0.726 4 I N 1.136 121.876 120.570 0.284 0.000 2.406 4 I HA 0.078 4.218 4.170 -0.050 0.000 0.290 4 I C 0.432 176.664 176.117 0.191 0.000 0.999 4 I CA -0.545 60.824 61.300 0.115 0.000 1.124 4 I CB 1.629 39.573 38.000 -0.093 0.000 1.289 4 I HN 0.465 nan 8.210 nan 0.000 0.441 5 S N 5.550 121.329 115.700 0.131 0.000 2.617 5 S HA 0.380 4.821 4.470 -0.050 0.000 0.269 5 S C -1.983 172.684 174.600 0.112 0.000 1.292 5 S CA -1.062 57.206 58.200 0.114 0.000 1.010 5 S CB 1.197 64.447 63.200 0.082 0.000 0.944 5 S HN 0.360 nan 8.310 nan 0.000 0.536 6 P HA -0.134 nan 4.420 nan 0.000 0.215 6 P C 1.874 179.230 177.300 0.093 0.000 1.153 6 P CA 1.685 64.835 63.100 0.085 0.000 0.853 6 P CB -0.292 31.436 31.700 0.046 0.000 0.788 7 E N 0.282 120.527 120.200 0.076 0.000 2.077 7 E HA -0.243 4.077 4.350 -0.050 0.000 0.193 7 E C 1.852 178.505 176.600 0.089 0.000 0.989 7 E CA 1.422 57.868 56.400 0.077 0.000 0.800 7 E CB -1.805 27.929 29.700 0.057 0.000 0.746 7 E HN 0.446 nan 8.360 nan 0.000 0.452 8 E N 0.170 120.419 120.200 0.082 0.000 2.106 8 E HA -0.055 4.265 4.350 -0.050 0.000 0.192 8 E C 2.219 178.875 176.600 0.094 0.000 0.984 8 E CA 1.165 57.608 56.400 0.073 0.000 0.806 8 E CB -0.290 29.444 29.700 0.056 0.000 0.750 8 E HN 0.339 nan 8.360 nan 0.000 0.458 9 L N 1.080 122.380 121.223 0.128 0.000 2.046 9 L HA -0.175 4.135 4.340 -0.050 0.000 0.208 9 L C 2.066 179.080 176.870 0.241 0.000 1.077 9 L CA 1.513 56.459 54.840 0.177 0.000 0.747 9 L CB -0.144 42.047 42.059 0.220 0.000 0.896 9 L HN 0.102 nan 8.230 nan 0.000 0.432 10 I N -0.592 120.143 120.570 0.275 0.000 2.179 10 I HA -0.283 3.857 4.170 -0.050 0.000 0.242 10 I C 2.582 178.821 176.117 0.204 0.000 1.088 10 I CA 1.186 62.688 61.300 0.337 0.000 1.357 10 I CB -0.640 37.522 38.000 0.269 0.000 1.051 10 I HN 0.350 nan 8.210 nan 0.000 0.409 11 A N 0.556 123.455 122.820 0.132 0.000 1.930 11 A HA -0.195 4.095 4.320 -0.050 0.000 0.217 11 A C 2.245 179.858 177.584 0.047 0.000 1.175 11 A CA 1.383 53.469 52.037 0.081 0.000 0.627 11 A CB -0.725 18.311 19.000 0.059 0.000 0.815 11 A HN 0.378 nan 8.150 nan 0.000 0.443 12 L N -0.536 120.715 121.223 0.047 0.000 2.017 12 L HA -0.198 4.112 4.340 -0.050 0.000 0.208 12 L C 2.478 179.332 176.870 -0.027 0.000 1.073 12 L CA 2.684 57.533 54.840 0.014 0.000 0.745 12 L CB -0.749 41.323 42.059 0.022 0.000 0.894 12 L HN 0.665 nan 8.230 nan 0.000 0.432 13 H N -0.706 118.256 119.070 -0.180 0.000 2.319 13 H HA -0.179 4.349 4.556 -0.048 0.000 0.299 13 H C 1.572 176.762 175.328 -0.231 0.000 1.092 13 H CA 2.154 57.978 56.048 -0.374 0.000 1.302 13 H CB 0.001 29.161 29.762 -1.003 0.000 1.373 13 H HN 0.392 nan 8.280 nan 0.000 0.497 14 D N 0.697 121.030 120.400 -0.111 0.000 2.117 14 D HA -0.071 4.539 4.640 -0.050 0.000 0.197 14 D C 2.346 178.569 176.300 -0.129 0.000 0.987 14 D CA 1.371 55.310 54.000 -0.102 0.000 0.829 14 D CB -0.587 40.249 40.800 0.059 0.000 0.961 14 D HN 0.506 nan 8.370 nan 0.000 0.460 15 A N 0.944 123.717 122.820 -0.079 0.000 1.933 15 A HA -0.216 4.074 4.320 -0.050 0.000 0.218 15 A C 2.034 179.577 177.584 -0.068 0.000 1.175 15 A CA 1.473 53.473 52.037 -0.062 0.000 0.628 15 A CB -0.617 18.364 19.000 -0.031 0.000 0.814 15 A HN 0.194 nan 8.150 nan 0.000 0.444 16 N N 0.190 118.845 118.700 -0.075 0.000 2.106 16 N HA -0.133 4.577 4.740 -0.050 0.000 0.188 16 N C 1.719 177.226 175.510 -0.004 0.000 1.029 16 N CA 1.580 54.645 53.050 0.025 0.000 0.848 16 N CB -0.192 38.271 38.487 -0.041 0.000 1.007 16 N HN 0.366 nan 8.380 nan 0.000 0.423 17 I N 1.200 121.648 120.570 -0.203 0.000 2.151 17 I HA -0.233 3.907 4.170 -0.050 0.000 0.243 17 I C 2.255 178.318 176.117 -0.090 0.000 1.080 17 I CA 1.068 62.263 61.300 -0.175 0.000 1.339 17 I CB -1.266 36.561 38.000 -0.289 0.000 1.039 17 I HN 0.112 nan 8.210 nan 0.000 0.409 18 S N 0.079 115.719 115.700 -0.101 0.000 2.368 18 S HA -0.200 4.240 4.470 -0.050 0.000 0.225 18 S C 2.099 176.626 174.600 -0.122 0.000 1.030 18 S CA 1.367 59.515 58.200 -0.087 0.000 0.999 18 S CB -0.302 62.852 63.200 -0.076 0.000 0.844 18 S HN 0.390 nan 8.310 nan 0.000 0.459 19 R N -0.423 119.969 120.500 -0.178 0.000 2.073 19 R HA -0.021 4.289 4.340 -0.050 0.000 0.229 19 R C 1.332 177.344 176.300 -0.480 0.000 1.120 19 R CA 1.336 57.206 56.100 -0.383 0.000 0.967 19 R CB -0.112 29.846 30.300 -0.570 0.000 0.862 19 R HN 0.428 nan 8.270 nan 0.000 0.436 20 Y N -1.155 119.109 120.300 -0.060 0.000 2.462 20 Y HA 0.402 4.922 4.550 -0.050 0.000 0.253 20 Y C 0.757 176.631 175.900 -0.044 0.000 1.095 20 Y CA 0.467 58.539 58.100 -0.048 0.000 1.283 20 Y CB 1.386 39.815 38.460 -0.051 0.000 1.138 20 Y HN 0.323 nan 8.280 nan 0.000 0.522 21 G N -0.645 108.194 108.800 0.065 0.000 2.555 21 G HA2 0.422 4.352 3.960 -0.050 0.000 0.686 21 G HA3 0.422 4.352 3.960 -0.050 0.000 0.686 21 G C -0.298 174.614 174.900 0.020 0.000 1.275 21 G CA -0.395 44.724 45.100 0.031 0.000 0.871 21 G HN 0.949 nan 8.290 nan 0.000 0.603 22 G N -1.366 107.441 108.800 0.012 0.000 2.355 22 G HA2 0.453 4.383 3.960 -0.050 0.000 0.619 22 G HA3 0.453 4.383 3.960 -0.050 0.000 0.619 22 G C -0.680 174.233 174.900 0.021 0.000 1.337 22 G CA -0.204 44.905 45.100 0.015 0.000 0.993 22 G HN 1.719 nan 8.290 nan 0.000 0.599 23 L N 1.988 123.238 121.223 0.046 0.000 2.313 23 L HA 0.411 4.721 4.340 -0.050 0.000 0.282 23 L C -1.592 175.332 176.870 0.091 0.000 1.092 23 L CA -1.491 53.388 54.840 0.064 0.000 0.831 23 L CB 1.127 43.232 42.059 0.077 0.000 1.159 23 L HN 0.382 nan 8.230 nan 0.000 0.442 24 P HA 0.420 nan 4.420 nan 0.000 0.276 24 P C -0.256 177.155 177.300 0.185 0.000 1.261 24 P CA 0.058 63.230 63.100 0.120 0.000 0.800 24 P CB 0.834 32.578 31.700 0.073 0.000 1.066 25 G N -0.860 108.101 108.800 0.268 0.000 2.710 25 G HA2 -0.090 3.840 3.960 -0.050 0.000 0.668 25 G HA3 -0.090 3.840 3.960 -0.050 0.000 0.668 25 G C -0.714 174.335 174.900 0.248 0.000 1.320 25 G CA -0.609 44.627 45.100 0.226 0.000 0.860 25 G HN 0.483 nan 8.290 nan 0.000 0.538 29 P HA 0.013 nan 4.420 nan 0.000 0.218 29 P C 1.403 178.639 177.300 -0.106 0.000 1.148 29 P CA 1.125 64.160 63.100 -0.107 0.000 0.822 29 P CB 0.365 32.032 31.700 -0.054 0.000 0.784 30 G N -0.556 108.195 108.800 -0.081 0.000 2.484 30 G HA2 -0.184 3.747 3.960 -0.050 0.000 0.218 30 G HA3 -0.184 3.747 3.960 -0.050 0.000 0.218 30 G C 1.621 176.473 174.900 -0.080 0.000 1.130 30 G CA 0.065 45.125 45.100 -0.066 0.000 0.784 30 G HN 0.212 nan 8.290 nan 0.000 0.543 31 R N 0.259 120.695 120.500 -0.107 0.000 2.152 31 R HA 0.019 4.329 4.340 -0.050 0.000 0.232 31 R C 2.930 179.155 176.300 -0.125 0.000 1.117 31 R CA 0.924 56.959 56.100 -0.110 0.000 0.981 31 R CB -0.175 30.053 30.300 -0.120 0.000 0.870 31 R HN 0.356 nan 8.270 nan 0.000 0.451 32 A N 0.920 123.643 122.820 -0.162 0.000 1.858 32 A HA -0.188 4.102 4.320 -0.050 0.000 0.216 32 A C 2.109 179.661 177.584 -0.053 0.000 1.190 32 A CA 1.755 53.713 52.037 -0.132 0.000 0.617 32 A CB -0.507 18.413 19.000 -0.134 0.000 0.827 32 A HN 0.211 nan 8.150 nan 0.000 0.443 33 E N -0.701 119.472 120.200 -0.045 0.000 2.106 33 E HA -0.001 4.319 4.350 -0.050 0.000 0.192 33 E C 2.433 179.012 176.600 -0.035 0.000 0.984 33 E CA 0.996 57.381 56.400 -0.026 0.000 0.806 33 E CB -0.828 28.859 29.700 -0.022 0.000 0.750 33 E HN 0.785 nan 8.360 nan 0.000 0.458 34 A N 0.607 123.399 122.820 -0.047 0.000 1.877 34 A HA -0.085 4.205 4.320 -0.050 0.000 0.216 34 A C 2.324 179.876 177.584 -0.054 0.000 1.186 34 A CA 1.567 53.574 52.037 -0.049 0.000 0.620 34 A CB -0.546 18.424 19.000 -0.050 0.000 0.822 34 A HN 0.417 nan 8.150 nan 0.000 0.443 35 I N -0.100 120.437 120.570 -0.055 0.000 2.202 35 I HA -0.194 3.946 4.170 -0.050 0.000 0.242 35 I C 2.192 178.269 176.117 -0.067 0.000 1.091 35 I CA 0.807 62.072 61.300 -0.057 0.000 1.368 35 I CB -0.247 37.723 38.000 -0.050 0.000 1.058 35 I HN 0.234 nan 8.210 nan 0.000 0.410 36 I N 1.041 121.591 120.570 -0.034 0.000 2.226 36 I HA -0.193 3.947 4.170 -0.050 0.000 0.245 36 I C 2.716 178.788 176.117 -0.075 0.000 1.100 36 I CA 1.784 63.072 61.300 -0.019 0.000 1.374 36 I CB -1.988 36.057 38.000 0.076 0.000 1.057 36 I HN 0.256 nan 8.210 nan 0.000 0.413 37 G N 0.506 109.270 108.800 -0.060 0.000 2.446 37 G HA2 -0.271 3.660 3.960 -0.050 0.000 0.217 37 G HA3 -0.271 3.660 3.960 -0.050 0.000 0.217 37 G C 2.027 176.866 174.900 -0.101 0.000 1.168 37 G CA 0.793 45.849 45.100 -0.073 0.000 0.771 37 G HN 0.244 nan 8.290 nan 0.000 0.551 38 R N -0.590 119.850 120.500 -0.100 0.000 2.075 38 R HA 0.019 4.329 4.340 -0.050 0.000 0.232 38 R C 2.923 179.136 176.300 -0.144 0.000 1.126 38 R CA 1.037 57.074 56.100 -0.106 0.000 0.963 38 R CB -1.172 29.073 30.300 -0.090 0.000 0.858 38 R HN 0.342 nan 8.270 nan 0.000 0.435 39 V N 1.249 121.042 119.914 -0.202 0.000 2.255 39 V HA -0.329 3.761 4.120 -0.050 0.000 0.247 39 V C 2.540 178.451 176.094 -0.306 0.000 1.051 39 V CA 2.169 64.277 62.300 -0.320 0.000 1.018 39 V CB -0.594 30.884 31.823 -0.576 0.000 0.641 39 V HN 0.503 nan 8.190 nan 0.000 0.445 40 Q N -0.428 119.195 119.800 -0.293 0.000 2.119 40 Q HA -0.119 4.191 4.340 -0.050 0.000 0.201 40 Q C 2.373 178.268 176.000 -0.176 0.000 0.972 40 Q CA 1.659 57.277 55.803 -0.309 0.000 0.847 40 Q CB -0.413 28.126 28.738 -0.332 0.000 0.903 40 Q HN 0.683 nan 8.270 nan 0.000 0.433 41 A N 1.003 123.751 122.820 -0.120 0.000 1.930 41 A HA -0.195 4.095 4.320 -0.050 0.000 0.217 41 A C 2.010 179.589 177.584 -0.008 0.000 1.175 41 A CA 1.404 53.408 52.037 -0.055 0.000 0.627 41 A CB -0.406 18.557 19.000 -0.061 0.000 0.815 41 A HN 0.187 nan 8.150 nan 0.000 0.443 42 R N -0.506 119.969 120.500 -0.042 0.000 2.083 42 R HA -0.108 4.202 4.340 -0.050 0.000 0.237 42 R C 1.959 178.273 176.300 0.024 0.000 1.137 42 R CA 1.813 57.913 56.100 0.001 0.000 0.951 42 R CB -0.500 29.764 30.300 -0.059 0.000 0.851 42 R HN 0.292 nan 8.270 nan 0.000 0.434 43 V N 0.678 120.576 119.914 -0.027 0.000 2.332 43 V HA -0.266 3.824 4.120 -0.050 0.000 0.248 43 V C 2.359 178.476 176.094 0.039 0.000 1.055 43 V CA 2.014 64.319 62.300 0.009 0.000 1.038 43 V CB -0.742 31.099 31.823 0.030 0.000 0.651 43 V HN 0.567 nan 8.190 nan 0.000 0.450 44 A N -1.052 121.788 122.820 0.034 0.000 1.855 44 A HA -0.251 4.039 4.320 -0.050 0.000 0.215 44 A C 2.176 179.796 177.584 0.061 0.000 1.191 44 A CA 2.052 54.117 52.037 0.048 0.000 0.613 44 A CB -0.811 18.213 19.000 0.041 0.000 0.829 44 A HN 0.606 nan 8.150 nan 0.000 0.442 45 Y N 0.747 121.034 120.300 -0.022 0.000 2.200 45 Y HA -0.113 4.426 4.550 -0.019 0.000 0.290 45 Y C 1.919 177.813 175.900 -0.011 0.000 1.137 45 Y CA 2.137 60.227 58.100 -0.017 0.000 1.163 45 Y CB -0.052 38.393 38.460 -0.025 0.000 0.988 45 Y HN 0.434 nan 8.280 nan 0.000 0.518 46 E N 0.284 120.494 120.200 0.017 0.000 2.479 46 E HA -0.022 4.298 4.350 -0.050 0.000 0.193 46 E C -0.366 176.203 176.600 -0.052 0.000 1.049 46 E CA 0.432 56.807 56.400 -0.042 0.000 0.870 46 E CB 0.069 29.798 29.700 0.049 0.000 0.944 46 E HN 0.440 nan 8.360 nan 0.000 0.492 47 E N 0.678 120.851 120.200 -0.046 0.000 2.252 47 E HA -0.219 4.101 4.350 -0.050 0.000 0.218 47 E C -0.629 175.976 176.600 0.008 0.000 1.253 47 E CA 0.144 56.530 56.400 -0.023 0.000 0.705 47 E CB -1.479 28.191 29.700 -0.049 0.000 1.172 47 E HN 0.401 nan 8.360 nan 0.000 0.369 48 I N 1.257 121.844 120.570 0.028 0.000 2.347 48 I HA 0.016 4.156 4.170 -0.050 0.000 0.294 48 I C 1.794 177.949 176.117 0.064 0.000 1.090 48 I CA 0.459 61.784 61.300 0.042 0.000 1.314 48 I CB 0.495 38.517 38.000 0.036 0.000 1.423 48 I HN 0.190 nan 8.210 nan 0.000 0.503 49 T N -0.486 114.103 114.554 0.059 0.000 3.001 49 T HA 0.031 4.351 4.350 -0.050 0.000 0.251 49 T C 0.606 175.349 174.700 0.072 0.000 1.040 49 T CA -0.298 61.840 62.100 0.064 0.000 0.985 49 T CB 0.018 68.913 68.868 0.046 0.000 1.011 49 T HN 0.440 nan 8.240 nan 0.000 0.509 50 D N 1.582 122.031 120.400 0.082 0.000 2.346 50 D HA 0.158 4.769 4.640 -0.050 0.000 0.260 50 D C 1.212 177.574 176.300 0.102 0.000 1.252 50 D CA -0.356 53.707 54.000 0.106 0.000 0.895 50 D CB 0.573 41.449 40.800 0.126 0.000 1.097 50 D HN 0.216 nan 8.370 nan 0.000 0.489 51 L N 3.415 124.656 121.223 0.029 0.000 2.127 51 L HA -0.202 4.109 4.340 -0.050 0.000 0.211 51 L C 1.874 178.705 176.870 -0.064 0.000 1.089 51 L CA 0.882 55.713 54.840 -0.016 0.000 0.757 51 L CB -0.326 41.558 42.059 -0.290 0.000 0.899 51 L HN 0.422 nan 8.230 nan 0.000 0.434 52 F N -0.155 119.895 119.950 0.167 0.000 2.259 52 F HA -0.148 4.348 4.527 -0.051 0.000 0.298 52 F C 2.711 178.569 175.800 0.098 0.000 1.088 52 F CA 0.938 59.021 58.000 0.139 0.000 1.358 52 F CB -0.803 38.260 39.000 0.105 0.000 1.040 52 F HN -0.093 nan 8.300 nan 0.000 0.505 53 E N -0.159 120.172 120.200 0.219 0.000 2.077 53 E HA -0.129 4.191 4.350 -0.050 0.000 0.193 53 E C 2.498 179.127 176.600 0.047 0.000 0.989 53 E CA 1.182 57.653 56.400 0.117 0.000 0.800 53 E CB -1.108 28.646 29.700 0.090 0.000 0.746 53 E HN 0.318 nan 8.360 nan 0.000 0.452 54 V N 1.090 121.016 119.914 0.020 0.000 2.307 54 V HA -0.228 3.863 4.120 -0.050 0.000 0.245 54 V C 2.554 178.529 176.094 -0.198 0.000 1.045 54 V CA 2.053 64.271 62.300 -0.137 0.000 1.024 54 V CB -0.818 30.882 31.823 -0.206 0.000 0.651 54 V HN 0.436 nan 8.190 nan 0.000 0.449 55 S N 0.076 115.721 115.700 -0.092 0.000 2.365 55 S HA -0.260 4.180 4.470 -0.050 0.000 0.225 55 S C 2.106 176.769 174.600 0.104 0.000 1.039 55 S CA 1.898 60.131 58.200 0.055 0.000 1.033 55 S CB -0.408 62.936 63.200 0.240 0.000 0.887 55 S HN 0.635 nan 8.310 nan 0.000 0.447 56 A N 0.076 122.958 122.820 0.102 0.000 1.969 56 A HA -0.026 4.264 4.320 -0.050 0.000 0.218 56 A C 2.322 179.927 177.584 0.035 0.000 1.169 56 A CA 2.069 54.156 52.037 0.084 0.000 0.635 56 A CB -1.272 17.782 19.000 0.089 0.000 0.810 56 A HN 0.603 nan 8.150 nan 0.000 0.445 57 T N -1.341 113.202 114.554 -0.017 0.000 2.777 57 T HA -0.114 4.206 4.350 -0.050 0.000 0.266 57 T C 1.711 176.341 174.700 -0.117 0.000 1.040 57 T CA 1.591 63.635 62.100 -0.094 0.000 1.141 57 T CB -0.426 68.344 68.868 -0.164 0.000 0.868 57 T HN 0.524 nan 8.240 nan 0.000 0.444 58 Y N 1.094 121.326 120.300 -0.114 0.000 2.128 58 Y HA -0.041 4.485 4.550 -0.040 0.000 0.284 58 Y C 2.264 178.143 175.900 -0.035 0.000 1.154 58 Y CA 0.790 58.839 58.100 -0.085 0.000 1.149 58 Y CB -0.574 37.814 38.460 -0.121 0.000 0.976 58 Y HN 0.113 nan 8.280 nan 0.000 0.505 59 L N -1.012 120.297 121.223 0.144 0.000 1.994 59 L HA -0.224 4.086 4.340 -0.050 0.000 0.208 59 L C 2.184 179.082 176.870 0.047 0.000 1.071 59 L CA 1.306 56.201 54.840 0.091 0.000 0.745 59 L CB -0.503 41.604 42.059 0.080 0.000 0.892 59 L HN 0.030 nan 8.230 nan 0.000 0.431 60 V N 0.031 119.960 119.914 0.026 0.000 2.358 60 V HA -0.266 3.824 4.120 -0.050 0.000 0.246 60 V C 2.756 178.841 176.094 -0.014 0.000 1.047 60 V CA 1.616 63.917 62.300 0.001 0.000 1.035 60 V CB -1.019 30.802 31.823 -0.002 0.000 0.658 60 V HN 0.600 nan 8.190 nan 0.000 0.452 61 A N -0.271 122.537 122.820 -0.021 0.000 1.902 61 A HA -0.227 4.063 4.320 -0.050 0.000 0.217 61 A C 2.406 179.978 177.584 -0.020 0.000 1.181 61 A CA 2.607 54.623 52.037 -0.035 0.000 0.623 61 A CB -0.929 18.028 19.000 -0.071 0.000 0.818 61 A HN 0.497 nan 8.150 nan 0.000 0.443 62 T N -0.034 114.531 114.554 0.018 0.000 2.812 62 T HA 0.107 4.427 4.350 -0.050 0.000 0.264 62 T C 2.239 176.929 174.700 -0.017 0.000 1.042 62 T CA 1.271 63.394 62.100 0.039 0.000 1.140 62 T CB -0.387 68.552 68.868 0.119 0.000 0.870 62 T HN 0.573 nan 8.240 nan 0.000 0.445 63 A N 1.901 124.704 122.820 -0.029 0.000 1.940 63 A HA -0.096 4.194 4.320 -0.050 0.000 0.219 63 A C 2.183 179.648 177.584 -0.197 0.000 1.176 63 A CA 1.216 53.207 52.037 -0.078 0.000 0.631 63 A CB -0.333 18.643 19.000 -0.040 0.000 0.814 63 A HN 0.427 nan 8.150 nan 0.000 0.446 64 R N -0.949 119.451 120.500 -0.167 0.000 2.393 64 R HA 0.129 4.439 4.340 -0.050 0.000 0.244 64 R C 1.668 177.839 176.300 -0.215 0.000 0.920 64 R CA 0.438 56.416 56.100 -0.204 0.000 1.076 64 R CB 0.094 30.366 30.300 -0.046 0.000 1.119 64 R HN 0.453 nan 8.270 nan 0.000 0.524 65 G N -0.396 108.272 108.800 -0.219 0.000 2.662 65 G HA2 -0.130 3.800 3.960 -0.050 0.000 0.212 65 G HA3 -0.130 3.800 3.960 -0.050 0.000 0.212 65 G C -0.140 174.769 174.900 0.015 0.000 1.141 65 G CA -0.159 44.901 45.100 -0.067 0.000 0.797 65 G HN 0.317 nan 8.290 nan 0.000 0.531 66 Y N -0.759 119.536 120.300 -0.007 0.000 3.589 66 Y HA -0.209 4.307 4.550 -0.056 0.000 0.218 66 Y C 1.732 177.574 175.900 -0.097 0.000 1.234 66 Y CA 0.118 58.206 58.100 -0.018 0.000 1.576 66 Y CB -2.322 36.127 38.460 -0.017 0.000 1.487 66 Y HN 0.297 nan 8.280 nan 0.000 0.616 67 I N -1.719 118.775 120.570 -0.126 0.000 2.353 67 I HA -0.169 3.971 4.170 -0.050 0.000 0.248 67 I C 0.869 176.632 176.117 -0.589 0.000 1.119 67 I CA 1.111 62.134 61.300 -0.462 0.000 1.417 67 I CB -0.101 37.404 38.000 -0.825 0.000 1.078 67 I HN 0.033 nan 8.210 nan 0.000 0.421 68 F N -0.431 119.474 119.950 -0.075 0.000 2.556 68 F HA 0.310 4.809 4.527 -0.045 0.000 0.327 68 F C 1.198 177.007 175.800 0.015 0.000 1.059 68 F CA -0.844 57.079 58.000 -0.128 0.000 0.953 68 F CB 0.534 39.316 39.000 -0.362 0.000 1.227 68 F HN -0.254 nan 8.300 nan 0.000 0.478 69 N N -0.313 118.538 118.700 0.252 0.000 2.289 69 N HA -0.124 4.586 4.740 -0.050 0.000 0.184 69 N C -0.514 175.121 175.510 0.208 0.000 1.016 69 N CA 1.088 54.256 53.050 0.197 0.000 0.872 69 N CB 0.119 38.704 38.487 0.164 0.000 0.973 69 N HN 0.486 nan 8.380 nan 0.000 0.433 70 D N -2.910 117.654 120.400 0.274 0.000 2.671 70 D HA 0.384 4.994 4.640 -0.050 0.000 0.273 70 D C -1.049 175.395 176.300 0.240 0.000 1.264 70 D CA 0.046 54.169 54.000 0.206 0.000 0.788 70 D CB 0.953 41.837 40.800 0.139 0.000 1.324 70 D HN 0.010 nan 8.370 nan 0.000 0.424 71 A N 1.353 124.244 122.820 0.120 0.000 2.872 71 A HA -0.254 4.036 4.320 -0.050 0.000 0.273 71 A C 1.181 178.826 177.584 0.101 0.000 1.442 71 A CA 1.242 53.314 52.037 0.059 0.000 0.801 71 A CB -2.225 16.735 19.000 -0.066 0.000 1.031 71 A HN 0.581 nan 8.150 nan 0.000 0.582 72 N N -0.043 118.735 118.700 0.129 0.000 2.084 72 N HA -0.135 4.575 4.740 -0.050 0.000 0.190 72 N C 1.687 177.228 175.510 0.052 0.000 1.030 72 N CA 1.795 54.923 53.050 0.131 0.000 0.849 72 N CB -0.220 38.303 38.487 0.060 0.000 1.012 72 N HN 0.828 nan 8.380 nan 0.000 0.423 73 K N 1.075 121.482 120.400 0.013 0.000 2.026 73 K HA -0.053 4.238 4.320 -0.050 0.000 0.208 73 K C 2.238 178.833 176.600 -0.009 0.000 1.048 73 K CA 0.946 57.230 56.287 -0.005 0.000 0.929 73 K CB -0.127 32.366 32.500 -0.012 0.000 0.713 73 K HN 0.142 nan 8.250 nan 0.000 0.439 74 R N 0.287 120.772 120.500 -0.024 0.000 2.083 74 R HA -0.110 4.200 4.340 -0.050 0.000 0.237 74 R C 2.432 178.708 176.300 -0.039 0.000 1.137 74 R CA 1.885 57.951 56.100 -0.057 0.000 0.951 74 R CB -0.462 29.782 30.300 -0.094 0.000 0.851 74 R HN 0.227 nan 8.270 nan 0.000 0.434 75 T N 0.770 115.314 114.554 -0.017 0.000 2.708 75 T HA -0.147 4.173 4.350 -0.050 0.000 0.266 75 T C 1.905 176.629 174.700 0.039 0.000 1.037 75 T CA 1.362 63.462 62.100 -0.001 0.000 1.146 75 T CB -0.299 68.558 68.868 -0.019 0.000 0.865 75 T HN 0.394 nan 8.240 nan 0.000 0.435 76 A N 1.502 124.354 122.820 0.053 0.000 1.873 76 A HA -0.105 4.185 4.320 -0.050 0.000 0.218 76 A C 2.273 179.885 177.584 0.046 0.000 1.193 76 A CA 1.787 53.861 52.037 0.061 0.000 0.629 76 A CB -0.966 18.059 19.000 0.042 0.000 0.826 76 A HN 0.426 nan 8.150 nan 0.000 0.447 77 L N 0.426 121.662 121.223 0.021 0.000 2.027 77 L HA -0.149 4.161 4.340 -0.050 0.000 0.206 77 L C 1.965 178.839 176.870 0.006 0.000 1.074 77 L CA 2.311 57.161 54.840 0.017 0.000 0.745 77 L CB -0.799 41.259 42.059 -0.002 0.000 0.898 77 L HN 0.409 nan 8.230 nan 0.000 0.433 78 N N -0.841 117.852 118.700 -0.012 0.000 2.166 78 N HA -0.151 4.559 4.740 -0.050 0.000 0.186 78 N C 1.758 177.257 175.510 -0.018 0.000 1.019 78 N CA 1.596 54.633 53.050 -0.022 0.000 0.856 78 N CB -0.057 38.413 38.487 -0.028 0.000 0.993 78 N HN 0.397 nan 8.380 nan 0.000 0.426 79 S N 1.030 116.727 115.700 -0.005 0.000 2.371 79 S HA -0.010 4.430 4.470 -0.050 0.000 0.224 79 S C 2.208 176.779 174.600 -0.048 0.000 1.029 79 S CA 0.883 59.066 58.200 -0.029 0.000 0.978 79 S CB -0.170 63.031 63.200 0.002 0.000 0.833 79 S HN 0.436 nan 8.310 nan 0.000 0.466 80 A N 1.388 124.216 122.820 0.014 0.000 1.883 80 A HA -0.079 4.211 4.320 -0.050 0.000 0.217 80 A C 1.995 179.620 177.584 0.068 0.000 1.186 80 A CA 1.405 53.480 52.037 0.062 0.000 0.624 80 A CB -0.640 18.419 19.000 0.098 0.000 0.822 80 A HN 0.385 nan 8.150 nan 0.000 0.444 81 L N -1.245 119.984 121.223 0.009 0.000 2.179 81 L HA -0.007 4.303 4.340 -0.050 0.000 0.208 81 L C 2.283 179.093 176.870 -0.099 0.000 1.096 81 L CA 1.136 55.937 54.840 -0.065 0.000 0.779 81 L CB -0.861 41.138 42.059 -0.101 0.000 0.922 81 L HN 0.429 nan 8.230 nan 0.000 0.443 82 L N -1.019 120.161 121.223 -0.072 0.000 2.012 82 L HA -0.252 4.058 4.340 -0.050 0.000 0.210 82 L C 2.424 179.222 176.870 -0.120 0.000 1.073 82 L CA 1.724 56.509 54.840 -0.091 0.000 0.748 82 L CB -0.790 41.227 42.059 -0.071 0.000 0.891 82 L HN 0.270 nan 8.230 nan 0.000 0.431 83 F N -0.436 119.369 119.950 -0.242 0.000 2.095 83 F HA -0.264 4.236 4.527 -0.044 0.000 0.298 83 F C 2.081 177.746 175.800 -0.226 0.000 1.104 83 F CA 1.974 59.805 58.000 -0.282 0.000 1.232 83 F CB -0.412 38.364 39.000 -0.373 0.000 0.987 83 F HN 0.066 nan 8.300 nan 0.000 0.475 84 L N -0.024 121.071 121.223 -0.214 0.000 2.017 84 L HA -0.224 4.086 4.340 -0.050 0.000 0.208 84 L C 2.791 179.437 176.870 -0.374 0.000 1.073 84 L CA 1.777 56.412 54.840 -0.341 0.000 0.745 84 L CB -0.703 41.237 42.059 -0.198 0.000 0.894 84 L HN 0.113 nan 8.230 nan 0.000 0.432 85 R N 0.167 120.496 120.500 -0.285 0.000 2.081 85 R HA -0.149 4.161 4.340 -0.050 0.000 0.235 85 R C 2.425 178.580 176.300 -0.242 0.000 1.131 85 R CA 1.329 57.291 56.100 -0.230 0.000 0.960 85 R CB -0.060 30.134 30.300 -0.176 0.000 0.856 85 R HN 0.260 nan 8.270 nan 0.000 0.436 86 R N -0.121 120.205 120.500 -0.291 0.000 2.193 86 R HA -0.022 4.288 4.340 -0.050 0.000 0.229 86 R C 0.758 176.862 176.300 -0.328 0.000 1.110 86 R CA 0.911 56.845 56.100 -0.277 0.000 0.988 86 R CB -0.044 30.087 30.300 -0.283 0.000 0.871 86 R HN 0.316 nan 8.270 nan 0.000 0.458 87 N N -0.414 118.016 118.700 -0.449 0.000 2.273 87 N HA 0.064 4.774 4.740 -0.050 0.000 0.231 87 N C 0.406 175.750 175.510 -0.277 0.000 1.134 87 N CA 0.665 53.466 53.050 -0.414 0.000 0.856 87 N CB 1.651 39.760 38.487 -0.630 0.000 1.068 87 N HN 0.335 nan 8.380 nan 0.000 0.510 88 G N 0.239 108.909 108.800 -0.216 0.000 2.157 88 G HA2 -0.258 3.672 3.960 -0.050 0.000 0.248 88 G HA3 -0.258 3.672 3.960 -0.050 0.000 0.248 88 G C 0.014 174.848 174.900 -0.110 0.000 0.979 88 G CA -0.127 44.891 45.100 -0.136 0.000 0.650 88 G HN 0.185 nan 8.290 nan 0.000 0.529 89 V N 1.478 121.298 119.914 -0.156 0.000 2.432 89 V HA 0.393 4.483 4.120 -0.050 0.000 0.271 89 V C 0.870 176.906 176.094 -0.096 0.000 1.046 89 V CA -0.092 62.151 62.300 -0.096 0.000 0.945 89 V CB 1.654 33.388 31.823 -0.148 0.000 0.992 89 V HN 0.515 nan 8.190 nan 0.000 0.471 90 Q N 4.321 124.117 119.800 -0.007 0.000 2.286 90 Q HA 0.413 4.723 4.340 -0.050 0.000 0.267 90 Q C -0.512 175.434 176.000 -0.091 0.000 1.028 90 Q CA -0.329 55.480 55.803 0.009 0.000 0.901 90 Q CB 1.271 30.080 28.738 0.119 0.000 1.183 90 Q HN 0.785 nan 8.270 nan 0.000 0.392 91 V N 2.097 121.869 119.914 -0.237 0.000 2.769 91 V HA 0.894 4.984 4.120 -0.050 0.000 0.312 91 V C -0.775 175.220 176.094 -0.164 0.000 1.058 91 V CA -0.809 61.118 62.300 -0.622 0.000 0.952 91 V CB 1.267 32.659 31.823 -0.718 0.000 1.019 91 V HN 0.739 nan 8.190 nan 0.000 0.445 92 F N -0.396 119.549 119.950 -0.010 0.000 2.686 92 F HA 0.743 5.241 4.527 -0.048 0.000 0.311 92 F C -0.814 175.094 175.800 0.181 0.000 1.128 92 F CA -1.146 56.918 58.000 0.108 0.000 0.946 92 F CB 0.873 39.956 39.000 0.140 0.000 1.336 92 F HN 0.569 nan 8.300 nan 0.000 0.457 93 D N 0.925 121.537 120.400 0.354 0.000 2.339 93 D HA 0.458 5.068 4.640 -0.050 0.000 0.245 93 D C -0.864 175.624 176.300 0.313 0.000 1.115 93 D CA 0.575 54.716 54.000 0.236 0.000 0.917 93 D CB 1.683 42.571 40.800 0.146 0.000 1.192 93 D HN 0.742 nan 8.370 nan 0.000 0.428 94 S N 1.578 117.392 115.700 0.190 0.000 2.536 94 S HA 0.479 4.919 4.470 -0.050 0.000 0.271 94 S C -2.312 172.336 174.600 0.081 0.000 1.134 94 S CA -1.211 57.084 58.200 0.159 0.000 0.897 94 S CB 1.746 65.022 63.200 0.128 0.000 1.094 94 S HN 0.161 nan 8.310 nan 0.000 0.473 95 P HA -0.012 nan 4.420 nan 0.000 0.226 95 P C 0.733 178.046 177.300 0.021 0.000 1.153 95 P CA 0.750 63.871 63.100 0.035 0.000 0.777 95 P CB -0.089 31.628 31.700 0.028 0.000 0.794 96 E N -0.417 119.793 120.200 0.017 0.000 2.478 96 E HA 0.021 4.341 4.350 -0.050 0.000 0.194 96 E C 1.623 178.226 176.600 0.004 0.000 1.045 96 E CA 0.019 56.421 56.400 0.003 0.000 0.868 96 E CB -0.819 28.875 29.700 -0.009 0.000 0.885 96 E HN 0.200 nan 8.360 nan 0.000 0.505 97 L N 1.068 122.299 121.223 0.013 0.000 2.046 97 L HA -0.161 4.150 4.340 -0.050 0.000 0.208 97 L C 2.743 179.617 176.870 0.007 0.000 1.077 97 L CA 1.323 56.174 54.840 0.018 0.000 0.747 97 L CB -0.523 41.556 42.059 0.034 0.000 0.896 97 L HN 0.285 nan 8.230 nan 0.000 0.432 98 A N -0.045 122.775 122.820 -0.000 0.000 1.877 98 A HA -0.219 4.071 4.320 -0.050 0.000 0.216 98 A C 1.948 179.530 177.584 -0.003 0.000 1.186 98 A CA 1.964 53.996 52.037 -0.009 0.000 0.620 98 A CB -0.514 18.477 19.000 -0.014 0.000 0.822 98 A HN 0.344 nan 8.150 nan 0.000 0.443 99 D N -0.489 119.911 120.400 -0.001 0.000 2.178 99 D HA -0.098 4.512 4.640 -0.050 0.000 0.202 99 D C 1.837 178.138 176.300 0.002 0.000 0.974 99 D CA 1.029 55.029 54.000 0.001 0.000 0.841 99 D CB -0.392 40.409 40.800 0.001 0.000 0.953 99 D HN 0.322 nan 8.370 nan 0.000 0.478 100 L N 0.978 122.202 121.223 0.002 0.000 2.013 100 L HA -0.193 4.117 4.340 -0.050 0.000 0.212 100 L C 2.121 178.996 176.870 0.008 0.000 1.073 100 L CA 1.827 56.670 54.840 0.005 0.000 0.753 100 L CB -0.944 41.120 42.059 0.007 0.000 0.890 100 L HN -0.045 nan 8.230 nan 0.000 0.432 101 T N -1.309 113.249 114.554 0.008 0.000 2.737 101 T HA -0.140 4.180 4.350 -0.050 0.000 0.265 101 T C 1.986 176.687 174.700 0.001 0.000 1.038 101 T CA 1.464 63.567 62.100 0.006 0.000 1.144 101 T CB -0.449 68.421 68.868 0.002 0.000 0.866 101 T HN 0.194 nan 8.240 nan 0.000 0.434 102 V N 1.636 121.550 119.914 0.000 0.000 2.252 102 V HA -0.196 3.894 4.120 -0.050 0.000 0.249 102 V C 2.874 178.971 176.094 0.005 0.000 1.056 102 V CA 2.190 64.491 62.300 0.002 0.000 1.022 102 V CB -1.380 30.445 31.823 0.004 0.000 0.641 102 V HN 0.623 nan 8.190 nan 0.000 0.445 103 G N -0.886 107.917 108.800 0.006 0.000 2.422 103 G HA2 -0.188 3.742 3.960 -0.050 0.000 0.218 103 G HA3 -0.188 3.742 3.960 -0.050 0.000 0.218 103 G C 1.762 176.666 174.900 0.007 0.000 1.146 103 G CA 1.043 46.147 45.100 0.007 0.000 0.769 103 G HN 0.636 nan 8.290 nan 0.000 0.547 104 A N 1.247 124.070 122.820 0.006 0.000 1.902 104 A HA 0.249 4.539 4.320 -0.050 0.000 0.217 104 A C 2.805 180.387 177.584 -0.003 0.000 1.181 104 A CA 2.274 54.313 52.037 0.005 0.000 0.623 104 A CB -0.797 18.208 19.000 0.008 0.000 0.818 104 A HN 0.805 nan 8.150 nan 0.000 0.443 105 A N -0.511 122.303 122.820 -0.010 0.000 2.015 105 A HA -0.049 4.241 4.320 -0.050 0.000 0.219 105 A C 2.267 179.849 177.584 -0.003 0.000 1.163 105 A CA 2.269 54.288 52.037 -0.030 0.000 0.646 105 A CB -1.031 17.945 19.000 -0.041 0.000 0.806 105 A HN 0.786 nan 8.150 nan 0.000 0.448 106 T N -5.112 109.451 114.554 0.015 0.000 3.081 106 T HA 0.404 4.724 4.350 -0.050 0.000 0.250 106 T C 1.425 176.143 174.700 0.030 0.000 1.100 106 T CA 1.077 63.197 62.100 0.032 0.000 1.038 106 T CB 0.205 69.090 68.868 0.029 0.000 0.962 106 T HN 1.636 nan 8.240 nan 0.000 0.516 107 G N 0.736 109.548 108.800 0.020 0.000 2.179 107 G HA2 -0.317 3.613 3.960 -0.050 0.000 0.260 107 G HA3 -0.317 3.613 3.960 -0.050 0.000 0.260 107 G C 0.764 175.673 174.900 0.014 0.000 0.977 107 G CA 0.430 45.540 45.100 0.018 0.000 0.641 107 G HN 0.536 nan 8.290 nan 0.000 0.533 108 E N -0.670 119.539 120.200 0.014 0.000 2.347 108 E HA 0.224 4.544 4.350 -0.050 0.000 0.196 108 E C 1.207 177.812 176.600 0.008 0.000 1.008 108 E CA 1.120 57.527 56.400 0.011 0.000 0.852 108 E CB 0.206 29.913 29.700 0.011 0.000 0.783 108 E HN 0.728 nan 8.360 nan 0.000 0.505 109 I N 1.042 121.617 120.570 0.008 0.000 2.447 109 I HA 0.262 4.402 4.170 -0.050 0.000 0.287 109 I C 0.308 176.431 176.117 0.009 0.000 1.023 109 I CA -0.780 60.524 61.300 0.007 0.000 1.083 109 I CB 2.055 40.059 38.000 0.007 0.000 1.245 109 I HN 0.086 nan 8.210 nan 0.000 0.434 110 S N 4.612 120.317 115.700 0.009 0.000 2.624 110 S HA 0.269 4.710 4.470 -0.050 0.000 0.263 110 S C 1.189 175.797 174.600 0.013 0.000 1.287 110 S CA -0.775 57.431 58.200 0.010 0.000 0.990 110 S CB 1.698 64.903 63.200 0.009 0.000 0.950 110 S HN 0.374 nan 8.310 nan 0.000 0.561 111 V N 1.970 121.892 119.914 0.013 0.000 2.287 111 V HA -0.216 3.874 4.120 -0.050 0.000 0.248 111 V C 2.990 179.101 176.094 0.027 0.000 1.053 111 V CA 2.481 64.791 62.300 0.018 0.000 1.027 111 V CB -1.739 30.089 31.823 0.009 0.000 0.646 111 V HN 1.058 nan 8.190 nan 0.000 0.447 112 S N -0.614 115.099 115.700 0.023 0.000 2.382 112 S HA -0.233 4.207 4.470 -0.050 0.000 0.228 112 S C 2.133 176.746 174.600 0.022 0.000 1.027 112 S CA 1.719 59.934 58.200 0.026 0.000 0.991 112 S CB -0.628 62.584 63.200 0.020 0.000 0.823 112 S HN 0.512 nan 8.310 nan 0.000 0.469 113 S N 1.005 116.714 115.700 0.015 0.000 2.355 113 S HA -0.048 4.392 4.470 -0.050 0.000 0.222 113 S C 1.903 176.509 174.600 0.010 0.000 1.031 113 S CA 1.189 59.394 58.200 0.007 0.000 0.993 113 S CB -0.713 62.489 63.200 0.004 0.000 0.859 113 S HN 0.410 nan 8.310 nan 0.000 0.453 114 V N 2.508 122.435 119.914 0.022 0.000 2.282 114 V HA -0.234 3.856 4.120 -0.050 0.000 0.249 114 V C 2.887 179.014 176.094 0.056 0.000 1.057 114 V CA 2.000 64.321 62.300 0.036 0.000 1.032 114 V CB -1.507 30.343 31.823 0.045 0.000 0.645 114 V HN 0.625 nan 8.190 nan 0.000 0.447 115 A N 0.146 123.010 122.820 0.073 0.000 1.883 115 A HA -0.351 3.939 4.320 -0.050 0.000 0.217 115 A C 2.070 179.679 177.584 0.042 0.000 1.186 115 A CA 2.452 54.560 52.037 0.119 0.000 0.624 115 A CB -0.878 18.197 19.000 0.126 0.000 0.822 115 A HN 0.632 nan 8.150 nan 0.000 0.444 116 D N -1.266 119.133 120.400 -0.002 0.000 2.123 116 D HA -0.124 4.487 4.640 -0.050 0.000 0.196 116 D C 1.945 178.180 176.300 -0.108 0.000 0.992 116 D CA 2.079 56.044 54.000 -0.058 0.000 0.833 116 D CB -0.167 40.612 40.800 -0.035 0.000 0.954 116 D HN 0.382 nan 8.370 nan 0.000 0.455 117 T N 0.076 114.585 114.554 -0.074 0.000 2.737 117 T HA -0.088 4.232 4.350 -0.050 0.000 0.265 117 T C 2.071 176.673 174.700 -0.163 0.000 1.038 117 T CA 0.966 63.007 62.100 -0.099 0.000 1.144 117 T CB -0.366 68.469 68.868 -0.056 0.000 0.866 117 T HN 0.153 nan 8.240 nan 0.000 0.434 118 L N 0.490 121.657 121.223 -0.093 0.000 2.042 118 L HA -0.111 4.199 4.340 -0.050 0.000 0.210 118 L C 2.881 179.518 176.870 -0.389 0.000 1.076 118 L CA 1.416 56.220 54.840 -0.060 0.000 0.749 118 L CB -0.512 41.721 42.059 0.290 0.000 0.893 118 L HN 0.161 nan 8.230 nan 0.000 0.432 119 R N 0.305 120.420 120.500 -0.642 0.000 2.092 119 R HA -0.137 4.173 4.340 -0.050 0.000 0.231 119 R C 2.465 178.416 176.300 -0.582 0.000 1.119 119 R CA 1.221 56.637 56.100 -1.140 0.000 0.970 119 R CB -0.005 29.819 30.300 -0.792 0.000 0.864 119 R HN 0.280 nan 8.270 nan 0.000 0.440 120 R N -0.044 120.241 120.500 -0.358 0.000 2.115 120 R HA -0.062 4.248 4.340 -0.050 0.000 0.230 120 R C 2.303 178.459 176.300 -0.240 0.000 1.111 120 R CA 1.107 57.067 56.100 -0.233 0.000 0.976 120 R CB -0.179 30.023 30.300 -0.163 0.000 0.870 120 R HN 0.247 nan 8.270 nan 0.000 0.445 121 L N -1.072 119.918 121.223 -0.389 0.000 2.044 121 L HA -0.143 4.167 4.340 -0.050 0.000 0.205 121 L C 1.400 177.999 176.870 -0.453 0.000 1.075 121 L CA 1.330 55.839 54.840 -0.552 0.000 0.747 121 L CB -0.045 41.330 42.059 -1.141 0.000 0.903 121 L HN 0.214 nan 8.230 nan 0.000 0.435 122 Y N -1.491 118.749 120.300 -0.101 0.000 2.430 122 Y HA 0.323 4.842 4.550 -0.051 0.000 0.254 122 Y C 1.471 177.448 175.900 0.129 0.000 1.088 122 Y CA -0.496 57.621 58.100 0.027 0.000 1.267 122 Y CB -0.717 37.799 38.460 0.093 0.000 1.204 122 Y HN -0.056 nan 8.280 nan 0.000 0.515 123 G N 0.000 108.810 108.800 0.017 0.000 5.446 123 G HA2 0.000 3.930 3.960 -0.050 0.000 0.244 123 G HA3 0.000 3.930 3.960 -0.050 0.000 0.244 123 G CA 0.000 45.148 45.100 0.080 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925