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 3fe8_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDWVPPEVF DLVAEDKARc MSEHGTTQAQ IDDVDKGNLV NEPSITcYMY DATA SEQUENCE cLLEAFSLVD DEANVDEDIM LGLLPDQLQE RAQSVMGKcL PTSGSDNcNK DATA SEQUENCE IYNLAKcVQE SAPDVWFVI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 P HA 0.544 nan 4.420 nan 0.000 0.266 2 P C -1.285 176.014 177.300 -0.002 0.000 1.195 2 P CA 0.405 63.508 63.100 0.005 0.000 0.768 2 P CB 0.471 32.186 31.700 0.025 0.000 0.838 3 D N 1.318 121.708 120.400 -0.017 0.000 2.891 3 D HA 0.043 4.683 4.640 0.000 0.000 0.224 3 D C 0.593 176.854 176.300 -0.065 0.000 1.321 3 D CA -0.739 53.210 54.000 -0.085 0.000 0.929 3 D CB 0.819 41.523 40.800 -0.160 0.000 1.551 3 D HN 0.518 nan 8.370 nan 0.000 0.574 4 W N 3.499 124.743 121.300 -0.094 0.000 2.465 4 W HA 0.076 4.735 4.660 -0.001 0.000 0.268 4 W C -0.375 176.064 176.519 -0.134 0.000 1.242 4 W CA -0.042 57.245 57.345 -0.096 0.000 1.248 4 W CB -0.665 28.746 29.460 -0.082 0.000 1.118 4 W HN 0.077 nan 8.180 nan 0.000 0.587 5 V N 5.594 124.939 119.914 -0.949 0.000 2.521 5 V HA 0.048 4.168 4.120 0.000 0.000 0.286 5 V C -1.460 174.405 176.094 -0.381 0.000 1.034 5 V CA -1.081 60.590 62.300 -1.049 0.000 1.045 5 V CB 0.093 31.066 31.823 -1.418 0.000 0.974 5 V HN -0.154 nan 8.190 nan 0.000 0.480 6 P HA 0.321 nan 4.420 nan 0.000 0.282 6 P C -2.382 174.919 177.300 0.001 0.000 1.249 6 P CA -2.122 60.934 63.100 -0.073 0.000 0.806 6 P CB 0.761 32.441 31.700 -0.033 0.000 0.984 7 P HA -0.153 nan 4.420 nan 0.000 0.222 7 P C 1.348 178.772 177.300 0.206 0.000 1.147 7 P CA 1.132 64.347 63.100 0.192 0.000 0.790 7 P CB -0.037 31.702 31.700 0.065 0.000 0.780 8 E N 0.214 120.455 120.200 0.068 0.000 2.268 8 E HA -0.117 4.233 4.350 0.000 0.000 0.195 8 E C 1.823 178.412 176.600 -0.018 0.000 0.995 8 E CA 0.826 57.246 56.400 0.033 0.000 0.836 8 E CB -0.964 28.739 29.700 0.006 0.000 0.763 8 E HN 0.090 nan 8.360 nan 0.000 0.491 9 V N 0.412 120.247 119.914 -0.131 0.000 2.490 9 V HA -0.222 3.898 4.120 0.000 0.000 0.250 9 V C 1.877 177.774 176.094 -0.329 0.000 1.061 9 V CA 1.621 63.730 62.300 -0.319 0.000 1.064 9 V CB -0.641 30.878 31.823 -0.507 0.000 0.670 9 V HN 0.212 nan 8.190 nan 0.000 0.461 10 F N 0.648 120.571 119.950 -0.045 0.000 2.102 10 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 10 F C 2.268 178.067 175.800 -0.003 0.000 1.105 10 F CA 2.115 60.103 58.000 -0.019 0.000 1.239 10 F CB -0.707 38.281 39.000 -0.020 0.000 0.991 10 F HN 0.264 nan 8.300 nan 0.000 0.474 11 D N -0.149 120.341 120.400 0.151 0.000 2.183 11 D HA -0.113 4.527 4.640 0.000 0.000 0.203 11 D C 2.052 178.394 176.300 0.071 0.000 0.969 11 D CA 0.681 54.739 54.000 0.097 0.000 0.842 11 D CB -0.019 40.827 40.800 0.077 0.000 0.957 11 D HN -0.041 nan 8.370 nan 0.000 0.484 12 L N -0.024 121.220 121.223 0.036 0.000 2.141 12 L HA -0.039 4.302 4.340 0.000 0.000 0.209 12 L C 2.104 179.048 176.870 0.124 0.000 1.094 12 L CA 1.002 55.873 54.840 0.051 0.000 0.763 12 L CB -0.547 41.496 42.059 -0.026 0.000 0.908 12 L HN 0.073 nan 8.230 nan 0.000 0.437 13 V N -1.228 118.710 119.914 0.039 0.000 3.590 13 V HA 0.094 4.214 4.120 0.000 0.000 0.265 13 V C 2.395 178.575 176.094 0.143 0.000 1.239 13 V CA 0.733 63.095 62.300 0.105 0.000 1.117 13 V CB -0.149 31.609 31.823 -0.109 0.000 0.818 13 V HN 0.378 nan 8.190 nan 0.000 0.451 14 A N 0.459 123.348 122.820 0.115 0.000 1.892 14 A HA -0.305 4.015 4.320 0.000 0.000 0.218 14 A C 2.223 179.867 177.584 0.101 0.000 1.188 14 A CA 2.343 54.445 52.037 0.108 0.000 0.631 14 A CB -0.430 18.627 19.000 0.094 0.000 0.822 14 A HN 0.600 nan 8.150 nan 0.000 0.447 15 E N -0.445 119.810 120.200 0.091 0.000 2.051 15 E HA -0.231 4.119 4.350 0.000 0.000 0.192 15 E C 1.385 178.023 176.600 0.063 0.000 0.991 15 E CA 1.405 57.844 56.400 0.065 0.000 0.799 15 E CB -0.174 29.553 29.700 0.045 0.000 0.748 15 E HN 0.597 nan 8.360 nan 0.000 0.449 16 D N 0.258 120.705 120.400 0.078 0.000 2.144 16 D HA -0.160 4.480 4.640 0.000 0.000 0.200 16 D C 1.894 178.249 176.300 0.093 0.000 0.978 16 D CA 0.845 54.877 54.000 0.054 0.000 0.833 16 D CB -0.104 40.719 40.800 0.038 0.000 0.961 16 D HN 0.206 nan 8.370 nan 0.000 0.470 17 K N 1.227 121.708 120.400 0.136 0.000 2.026 17 K HA -0.135 4.185 4.320 0.000 0.000 0.208 17 K C 2.085 178.814 176.600 0.215 0.000 1.048 17 K CA 1.396 57.810 56.287 0.211 0.000 0.929 17 K CB -0.032 32.595 32.500 0.211 0.000 0.713 17 K HN -0.034 nan 8.250 nan 0.000 0.439 18 A N 1.726 124.627 122.820 0.135 0.000 1.902 18 A HA -0.191 4.129 4.320 0.000 0.000 0.217 18 A C 2.211 179.849 177.584 0.090 0.000 1.181 18 A CA 1.668 53.765 52.037 0.100 0.000 0.623 18 A CB -0.624 18.416 19.000 0.067 0.000 0.818 18 A HN 0.479 nan 8.150 nan 0.000 0.443 19 R N -0.686 119.859 120.500 0.076 0.000 2.066 19 R HA -0.138 4.202 4.340 0.000 0.000 0.232 19 R C 2.155 178.495 176.300 0.066 0.000 1.131 19 R CA 1.960 58.087 56.100 0.046 0.000 0.955 19 R CB -0.740 29.572 30.300 0.019 0.000 0.851 19 R HN 0.524 nan 8.270 nan 0.000 0.432 20 c N 0.737 119.415 118.600 0.130 0.000 2.429 20 c HA -0.046 4.524 4.570 0.000 0.000 0.277 20 c C 2.720 177.026 174.090 0.361 0.000 1.262 20 c CA 0.775 57.247 56.329 0.238 0.000 1.733 20 c CB -0.776 41.837 42.510 0.172 0.000 2.010 20 c HN 0.580 nan 8.230 nan 0.000 0.483 21 M N 0.319 120.122 119.600 0.339 0.000 2.117 21 M HA -0.151 4.329 4.480 0.000 0.000 0.262 21 M C 2.526 178.891 176.300 0.108 0.000 1.065 21 M CA 1.913 57.338 55.300 0.209 0.000 1.114 21 M CB -0.616 32.039 32.600 0.092 0.000 1.361 21 M HN 0.482 nan 8.290 nan 0.000 0.408 22 S N 0.327 116.067 115.700 0.066 0.000 2.368 22 S HA -0.156 4.314 4.470 0.000 0.000 0.224 22 S C 1.668 176.245 174.600 -0.039 0.000 1.029 22 S CA 1.415 59.623 58.200 0.014 0.000 0.988 22 S CB -0.177 63.027 63.200 0.007 0.000 0.838 22 S HN 0.464 nan 8.310 nan 0.000 0.462 23 E N -0.588 119.542 120.200 -0.116 0.000 2.110 23 E HA -0.136 4.214 4.350 0.000 0.000 0.193 23 E C 1.424 177.780 176.600 -0.406 0.000 0.988 23 E CA 1.245 57.447 56.400 -0.332 0.000 0.804 23 E CB -0.077 29.274 29.700 -0.582 0.000 0.745 23 E HN 0.661 nan 8.360 nan 0.000 0.458 24 H N -1.800 117.320 119.070 0.083 0.000 2.755 24 H HA 0.219 4.776 4.556 0.000 0.000 0.273 24 H C 1.057 176.422 175.328 0.061 0.000 1.055 24 H CA 0.710 56.809 56.048 0.084 0.000 1.191 24 H CB 1.426 31.266 29.762 0.130 0.000 1.536 24 H HN 0.270 nan 8.280 nan 0.000 0.529 25 G N 2.164 111.030 108.800 0.110 0.000 2.176 25 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 25 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 25 G C 0.165 175.098 174.900 0.054 0.000 1.024 25 G CA 0.549 45.688 45.100 0.065 0.000 0.755 25 G HN 0.339 nan 8.290 nan 0.000 0.507 26 T N 1.340 115.930 114.554 0.061 0.000 2.884 26 T HA 0.528 4.878 4.350 0.000 0.000 0.298 26 T C 0.916 175.580 174.700 -0.060 0.000 0.998 26 T CA 0.570 62.659 62.100 -0.019 0.000 1.124 26 T CB 1.513 70.310 68.868 -0.117 0.000 0.931 26 T HN 0.979 nan 8.240 nan 0.000 0.531 27 T N 0.398 114.911 114.554 -0.069 0.000 2.943 27 T HA 0.322 4.672 4.350 0.000 0.000 0.284 27 T C 1.153 175.796 174.700 -0.096 0.000 1.015 27 T CA -0.859 61.204 62.100 -0.062 0.000 1.042 27 T CB 1.625 70.474 68.868 -0.032 0.000 1.055 27 T HN 0.389 nan 8.240 nan 0.000 0.500 28 Q N 1.442 121.200 119.800 -0.070 0.000 2.170 28 Q HA 0.040 4.380 4.340 0.000 0.000 0.203 28 Q C 2.259 178.231 176.000 -0.047 0.000 0.976 28 Q CA 2.121 57.884 55.803 -0.068 0.000 0.858 28 Q CB -0.992 27.725 28.738 -0.035 0.000 0.907 28 Q HN 0.930 nan 8.270 nan 0.000 0.433 29 A N 0.047 122.849 122.820 -0.031 0.000 1.933 29 A HA -0.245 4.075 4.320 0.000 0.000 0.218 29 A C 1.983 179.562 177.584 -0.009 0.000 1.175 29 A CA 1.640 53.670 52.037 -0.012 0.000 0.628 29 A CB -0.507 18.490 19.000 -0.005 0.000 0.814 29 A HN 0.565 nan 8.150 nan 0.000 0.444 30 Q N -0.609 119.176 119.800 -0.025 0.000 2.119 30 Q HA -0.057 4.284 4.340 0.000 0.000 0.201 30 Q C 1.990 177.982 176.000 -0.014 0.000 0.972 30 Q CA 1.374 57.169 55.803 -0.014 0.000 0.847 30 Q CB -0.280 28.441 28.738 -0.027 0.000 0.903 30 Q HN 0.749 nan 8.270 nan 0.000 0.433 31 I N 1.073 121.601 120.570 -0.070 0.000 2.252 31 I HA -0.259 3.911 4.170 0.000 0.000 0.245 31 I C 1.511 177.637 176.117 0.014 0.000 1.102 31 I CA 0.921 62.183 61.300 -0.063 0.000 1.385 31 I CB -0.281 37.628 38.000 -0.151 0.000 1.064 31 I HN 0.143 nan 8.210 nan 0.000 0.414 32 D N 0.761 121.169 120.400 0.014 0.000 2.123 32 D HA -0.217 4.423 4.640 0.000 0.000 0.196 32 D C 1.755 178.098 176.300 0.071 0.000 0.992 32 D CA 1.408 55.432 54.000 0.041 0.000 0.833 32 D CB -0.413 40.404 40.800 0.028 0.000 0.954 32 D HN 0.277 nan 8.370 nan 0.000 0.455 33 D N 0.091 120.530 120.400 0.064 0.000 2.084 33 D HA -0.122 4.518 4.640 0.000 0.000 0.194 33 D C 2.056 178.434 176.300 0.130 0.000 0.990 33 D CA 0.466 54.514 54.000 0.081 0.000 0.826 33 D CB -0.190 40.648 40.800 0.064 0.000 0.971 33 D HN -0.002 nan 8.370 nan 0.000 0.453 34 V N 0.373 120.380 119.914 0.154 0.000 2.427 34 V HA -0.209 3.911 4.120 0.000 0.000 0.248 34 V C 1.783 178.122 176.094 0.407 0.000 1.051 34 V CA 2.329 64.787 62.300 0.262 0.000 1.048 34 V CB -0.380 31.608 31.823 0.275 0.000 0.666 34 V HN 0.145 nan 8.190 nan 0.000 0.456 35 D N -0.021 120.530 120.400 0.253 0.000 2.149 35 D HA -0.192 4.448 4.640 0.000 0.000 0.198 35 D C 2.101 178.588 176.300 0.312 0.000 0.990 35 D CA 1.452 55.588 54.000 0.227 0.000 0.839 35 D CB -0.159 40.711 40.800 0.117 0.000 0.948 35 D HN 0.467 nan 8.370 nan 0.000 0.460 36 K N -1.271 119.268 120.400 0.232 0.000 2.487 36 K HA 0.202 4.522 4.320 0.000 0.000 0.192 36 K C 1.041 177.749 176.600 0.181 0.000 1.027 36 K CA 0.571 56.971 56.287 0.187 0.000 1.054 36 K CB 0.546 33.116 32.500 0.117 0.000 0.824 36 K HN 0.245 nan 8.250 nan 0.000 0.510 37 G N 1.756 110.691 108.800 0.225 0.000 2.134 37 G HA2 -0.168 3.792 3.960 0.000 0.000 0.209 37 G HA3 -0.168 3.792 3.960 0.000 0.000 0.209 37 G C -0.595 174.309 174.900 0.007 0.000 0.993 37 G CA -0.590 44.544 45.100 0.057 0.000 0.669 37 G HN 0.213 nan 8.290 nan 0.000 0.519 38 N N 0.193 118.937 118.700 0.074 0.000 2.457 38 N HA 0.643 5.383 4.740 0.000 0.000 0.250 38 N C -0.781 174.781 175.510 0.087 0.000 0.982 38 N CA -0.163 52.922 53.050 0.058 0.000 0.941 38 N CB 2.007 40.531 38.487 0.062 0.000 1.120 38 N HN 0.423 nan 8.380 nan 0.000 0.505 39 L N 2.579 123.852 121.223 0.084 0.000 2.431 39 L HA 0.636 4.976 4.340 0.000 0.000 0.266 39 L C -0.875 176.142 176.870 0.245 0.000 0.978 39 L CA -0.869 54.067 54.840 0.160 0.000 0.822 39 L CB 1.975 44.134 42.059 0.166 0.000 1.310 39 L HN 0.276 nan 8.230 nan 0.000 0.409 40 V N 0.937 120.984 119.914 0.222 0.000 3.046 40 V HA 0.568 4.688 4.120 0.000 0.000 0.316 40 V C -0.178 175.873 176.094 -0.072 0.000 1.104 40 V CA -0.790 61.582 62.300 0.121 0.000 1.006 40 V CB 1.869 33.707 31.823 0.024 0.000 1.058 40 V HN 0.901 nan 8.190 nan 0.000 0.440 41 N N 1.685 120.091 118.700 -0.491 0.000 3.303 41 N HA 0.100 4.840 4.740 0.000 0.000 0.304 41 N C -0.529 174.802 175.510 -0.298 0.000 1.302 41 N CA -0.242 52.344 53.050 -0.773 0.000 1.213 41 N CB 0.184 38.059 38.487 -1.019 0.000 1.481 41 N HN 0.698 nan 8.380 nan 0.000 0.546 42 E N 1.193 121.308 120.200 -0.140 0.000 2.133 42 E HA 0.186 4.536 4.350 0.000 0.000 0.274 42 E C -1.725 174.863 176.600 -0.021 0.000 0.930 42 E CA -1.944 54.420 56.400 -0.060 0.000 0.770 42 E CB 2.003 31.692 29.700 -0.018 0.000 1.104 42 E HN 0.320 nan 8.360 nan 0.000 0.403 43 P HA -0.197 nan 4.420 nan 0.000 0.217 43 P C 1.340 178.660 177.300 0.034 0.000 1.148 43 P CA 1.369 64.468 63.100 -0.001 0.000 0.828 43 P CB 0.245 31.947 31.700 0.003 0.000 0.783 44 S N -1.548 114.184 115.700 0.054 0.000 2.419 44 S HA -0.146 4.324 4.470 0.000 0.000 0.233 44 S C 1.843 176.506 174.600 0.104 0.000 1.016 44 S CA 1.036 59.292 58.200 0.093 0.000 0.974 44 S CB -1.161 62.081 63.200 0.070 0.000 0.786 44 S HN 0.049 nan 8.310 nan 0.000 0.492 45 I N 2.473 123.095 120.570 0.087 0.000 2.927 45 I HA 0.025 4.195 4.170 0.000 0.000 0.268 45 I C 2.416 178.644 176.117 0.184 0.000 1.153 45 I CA 1.339 62.715 61.300 0.125 0.000 1.459 45 I CB -0.516 37.542 38.000 0.096 0.000 1.149 45 I HN 0.479 nan 8.210 nan 0.000 0.443 46 T N -2.185 112.448 114.554 0.132 0.000 2.857 46 T HA -0.156 4.194 4.350 0.000 0.000 0.266 46 T C 2.052 176.806 174.700 0.089 0.000 1.048 46 T CA 1.508 63.693 62.100 0.142 0.000 1.139 46 T CB -1.461 67.482 68.868 0.125 0.000 0.874 46 T HN 0.359 nan 8.240 nan 0.000 0.455 47 c N 0.471 119.062 118.600 -0.014 0.000 2.446 47 c HA 0.131 4.701 4.570 0.000 0.000 0.279 47 c C 2.349 176.296 174.090 -0.239 0.000 1.366 47 c CA 0.084 56.281 56.329 -0.220 0.000 1.763 47 c CB -1.683 40.512 42.510 -0.525 0.000 1.929 47 c HN 0.673 nan 8.230 nan 0.000 0.509 48 Y N 1.446 121.665 120.300 -0.135 0.000 2.181 48 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 48 Y C 2.380 178.296 175.900 0.026 0.000 1.146 48 Y CA 1.704 59.810 58.100 0.011 0.000 1.164 48 Y CB -0.456 38.042 38.460 0.064 0.000 0.982 48 Y HN 0.232 nan 8.280 nan 0.000 0.515 49 M N -1.388 118.241 119.600 0.047 0.000 2.117 49 M HA -0.216 4.264 4.480 0.000 0.000 0.262 49 M C 2.077 178.339 176.300 -0.064 0.000 1.065 49 M CA 2.032 57.310 55.300 -0.037 0.000 1.114 49 M CB -0.700 31.974 32.600 0.123 0.000 1.361 49 M HN 0.448 nan 8.290 nan 0.000 0.408 50 Y N 0.257 120.507 120.300 -0.085 0.000 2.181 50 Y HA -0.315 4.235 4.550 -0.000 0.000 0.288 50 Y C 2.681 178.529 175.900 -0.087 0.000 1.146 50 Y CA 1.761 59.819 58.100 -0.070 0.000 1.164 50 Y CB -0.704 37.719 38.460 -0.063 0.000 0.982 50 Y HN 0.357 nan 8.280 nan 0.000 0.515 51 c N -0.186 118.328 118.600 -0.144 0.000 2.413 51 c HA -0.182 4.388 4.570 0.000 0.000 0.276 51 c C 2.675 176.619 174.090 -0.243 0.000 1.236 51 c CA 1.427 57.671 56.329 -0.142 0.000 1.735 51 c CB -1.666 40.873 42.510 0.050 0.000 2.031 51 c HN 0.678 nan 8.230 nan 0.000 0.474 52 L N 0.531 121.575 121.223 -0.299 0.000 2.056 52 L HA 0.039 4.379 4.340 0.000 0.000 0.207 52 L C 2.383 179.205 176.870 -0.079 0.000 1.078 52 L CA 1.707 56.424 54.840 -0.205 0.000 0.749 52 L CB -0.864 40.982 42.059 -0.355 0.000 0.901 52 L HN 0.363 nan 8.230 nan 0.000 0.433 53 L N -0.881 120.234 121.223 -0.181 0.000 2.046 53 L HA -0.204 4.136 4.340 0.000 0.000 0.208 53 L C 2.587 179.350 176.870 -0.178 0.000 1.077 53 L CA 1.397 56.154 54.840 -0.139 0.000 0.747 53 L CB -0.673 41.290 42.059 -0.160 0.000 0.896 53 L HN 0.335 nan 8.230 nan 0.000 0.432 54 E N 0.729 120.701 120.200 -0.378 0.000 2.106 54 E HA -0.215 4.135 4.350 0.000 0.000 0.192 54 E C 2.138 178.591 176.600 -0.245 0.000 0.984 54 E CA 1.329 57.505 56.400 -0.373 0.000 0.806 54 E CB 0.097 29.468 29.700 -0.547 0.000 0.750 54 E HN 0.435 nan 8.360 nan 0.000 0.458 55 A N -0.335 122.330 122.820 -0.259 0.000 2.019 55 A HA -0.102 4.218 4.320 0.000 0.000 0.219 55 A C 1.345 178.532 177.584 -0.662 0.000 1.164 55 A CA 0.871 52.652 52.037 -0.427 0.000 0.644 55 A CB -0.406 18.319 19.000 -0.459 0.000 0.805 55 A HN 0.235 nan 8.150 nan 0.000 0.449 56 F N -0.564 119.316 119.950 -0.116 0.000 2.698 56 F HA 0.254 4.781 4.527 0.000 0.000 0.304 56 F C 1.053 176.809 175.800 -0.074 0.000 1.108 56 F CA 0.267 58.215 58.000 -0.086 0.000 1.263 56 F CB 0.052 39.000 39.000 -0.087 0.000 1.013 56 F HN 0.083 nan 8.300 nan 0.000 0.532 57 S N 0.322 116.016 115.700 -0.009 0.000 3.587 57 S HA -0.227 4.243 4.470 0.000 0.000 0.337 57 S C 1.157 175.759 174.600 0.004 0.000 1.119 57 S CA 0.560 58.750 58.200 -0.017 0.000 0.976 57 S CB -1.886 61.309 63.200 -0.007 0.000 0.922 57 S HN 0.458 nan 8.310 nan 0.000 0.503 58 L N -0.147 121.077 121.223 0.002 0.000 2.446 58 L HA 0.195 4.535 4.340 0.000 0.000 0.219 58 L C 0.863 177.729 176.870 -0.007 0.000 1.116 58 L CA 0.667 55.510 54.840 0.005 0.000 0.844 58 L CB 0.345 42.410 42.059 0.009 0.000 0.970 58 L HN 0.504 nan 8.230 nan 0.000 0.457 59 V N -4.627 115.267 119.914 -0.035 0.000 3.078 59 V HA 0.551 4.671 4.120 0.000 0.000 0.311 59 V C -1.075 175.024 176.094 0.009 0.000 1.138 59 V CA -1.168 61.131 62.300 -0.002 0.000 1.007 59 V CB 1.895 33.723 31.823 0.008 0.000 1.045 59 V HN 0.067 nan 8.190 nan 0.000 0.432 60 D N 0.922 121.359 120.400 0.063 0.000 2.507 60 D HA 0.241 4.881 4.640 0.000 0.000 0.280 60 D C 0.738 177.126 176.300 0.147 0.000 1.219 60 D CA 0.265 54.309 54.000 0.072 0.000 1.085 60 D CB 0.226 41.058 40.800 0.053 0.000 1.134 60 D HN 0.697 nan 8.370 nan 0.000 0.583 61 D N -1.361 119.109 120.400 0.117 0.000 2.378 61 D HA -0.127 4.513 4.640 0.000 0.000 0.227 61 D C 0.259 176.618 176.300 0.099 0.000 1.012 61 D CA 0.578 54.660 54.000 0.137 0.000 0.905 61 D CB -0.117 40.730 40.800 0.079 0.000 0.895 61 D HN 0.387 nan 8.370 nan 0.000 0.532 62 E N -0.194 120.059 120.200 0.088 0.000 2.734 62 E HA 0.354 4.704 4.350 0.000 0.000 0.211 62 E C 0.523 177.161 176.600 0.063 0.000 0.991 62 E CA -0.004 56.420 56.400 0.040 0.000 1.065 62 E CB 0.704 30.419 29.700 0.026 0.000 1.047 62 E HN 0.303 nan 8.360 nan 0.000 0.470 63 A N 1.492 124.413 122.820 0.168 0.000 2.832 63 A HA -0.208 4.112 4.320 0.000 0.000 0.280 63 A C -0.041 177.620 177.584 0.129 0.000 1.464 63 A CA 0.541 52.716 52.037 0.231 0.000 0.804 63 A CB -2.122 16.971 19.000 0.154 0.000 1.020 63 A HN 0.264 nan 8.150 nan 0.000 0.563 64 N N -0.072 118.685 118.700 0.096 0.000 2.497 64 N HA 0.370 5.110 4.740 0.000 0.000 0.271 64 N C 0.082 175.627 175.510 0.059 0.000 1.142 64 N CA 0.085 53.172 53.050 0.063 0.000 0.965 64 N CB 1.321 39.835 38.487 0.046 0.000 1.077 64 N HN 0.232 nan 8.380 nan 0.000 0.462 65 V N 1.748 121.691 119.914 0.048 0.000 2.583 65 V HA -0.007 4.113 4.120 0.000 0.000 0.287 65 V C 0.712 176.823 176.094 0.027 0.000 1.051 65 V CA -0.389 61.933 62.300 0.038 0.000 1.010 65 V CB 1.134 32.979 31.823 0.037 0.000 0.988 65 V HN 0.541 nan 8.190 nan 0.000 0.478 66 D N 3.705 124.118 120.400 0.022 0.000 2.422 66 D HA 0.071 4.711 4.640 0.000 0.000 0.227 66 D C 1.000 177.309 176.300 0.013 0.000 1.190 66 D CA 0.053 54.063 54.000 0.016 0.000 0.905 66 D CB 1.024 41.832 40.800 0.014 0.000 1.034 66 D HN 0.768 nan 8.370 nan 0.000 0.507 67 E N 2.586 122.793 120.200 0.011 0.000 2.106 67 E HA -0.180 4.170 4.350 0.000 0.000 0.192 67 E C 0.632 177.233 176.600 0.003 0.000 0.984 67 E CA 0.944 57.349 56.400 0.007 0.000 0.806 67 E CB 0.395 30.098 29.700 0.005 0.000 0.750 67 E HN 0.415 nan 8.360 nan 0.000 0.458 68 D N 0.355 120.757 120.400 0.004 0.000 2.144 68 D HA -0.134 4.506 4.640 0.000 0.000 0.200 68 D C 1.996 178.298 176.300 0.004 0.000 0.978 68 D CA 0.865 54.866 54.000 0.002 0.000 0.833 68 D CB -0.094 40.708 40.800 0.003 0.000 0.961 68 D HN 0.322 nan 8.370 nan 0.000 0.470 69 I N 0.260 120.835 120.570 0.008 0.000 2.252 69 I HA -0.250 3.920 4.170 0.000 0.000 0.245 69 I C 2.337 178.461 176.117 0.012 0.000 1.102 69 I CA 0.605 61.913 61.300 0.013 0.000 1.385 69 I CB -0.121 37.891 38.000 0.019 0.000 1.064 69 I HN -0.039 nan 8.210 nan 0.000 0.414 70 M N 1.067 120.673 119.600 0.009 0.000 2.065 70 M HA -0.220 4.260 4.480 0.000 0.000 0.259 70 M C 2.135 178.431 176.300 -0.006 0.000 1.069 70 M CA 2.011 57.314 55.300 0.006 0.000 1.110 70 M CB -0.527 32.077 32.600 0.006 0.000 1.328 70 M HN 0.093 nan 8.290 nan 0.000 0.405 71 L N -0.808 120.407 121.223 -0.012 0.000 2.079 71 L HA -0.146 4.194 4.340 0.000 0.000 0.210 71 L C 2.414 179.272 176.870 -0.020 0.000 1.081 71 L CA 1.288 56.114 54.840 -0.024 0.000 0.752 71 L CB -1.476 40.571 42.059 -0.021 0.000 0.896 71 L HN 0.585 nan 8.230 nan 0.000 0.433 72 G N -0.413 108.383 108.800 -0.007 0.000 2.471 72 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 72 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 72 G C 1.571 176.474 174.900 0.004 0.000 1.125 72 G CA 0.328 45.428 45.100 -0.001 0.000 0.775 72 G HN 0.272 nan 8.290 nan 0.000 0.548 73 L N -0.333 120.894 121.223 0.007 0.000 2.375 73 L HA 0.323 4.663 4.340 0.000 0.000 0.215 73 L C 0.960 177.853 176.870 0.039 0.000 1.108 73 L CA -0.153 54.700 54.840 0.021 0.000 0.830 73 L CB -0.082 41.989 42.059 0.020 0.000 0.959 73 L HN 0.084 nan 8.230 nan 0.000 0.457 74 L N 1.061 122.282 121.223 -0.004 0.000 2.399 74 L HA 0.276 4.616 4.340 0.000 0.000 0.266 74 L C -1.884 174.958 176.870 -0.045 0.000 1.114 74 L CA -1.874 52.928 54.840 -0.063 0.000 0.804 74 L CB 0.454 42.408 42.059 -0.175 0.000 1.146 74 L HN -0.154 nan 8.230 nan 0.000 0.451 75 P HA 0.033 nan 4.420 nan 0.000 0.274 75 P C -0.338 176.931 177.300 -0.053 0.000 1.256 75 P CA -0.399 62.692 63.100 -0.016 0.000 0.795 75 P CB 0.605 32.327 31.700 0.037 0.000 1.038 76 D N 0.892 121.275 120.400 -0.028 0.000 2.149 76 D HA -0.240 4.400 4.640 0.000 0.000 0.198 76 D C 1.479 177.752 176.300 -0.046 0.000 0.990 76 D CA 1.513 55.493 54.000 -0.032 0.000 0.839 76 D CB -0.848 39.942 40.800 -0.017 0.000 0.948 76 D HN 0.456 nan 8.370 nan 0.000 0.460 77 Q N 0.545 120.317 119.800 -0.047 0.000 2.488 77 Q HA -0.047 4.293 4.340 0.000 0.000 0.211 77 Q C 1.805 177.749 176.000 -0.093 0.000 0.967 77 Q CA 0.553 56.324 55.803 -0.053 0.000 0.926 77 Q CB -0.307 28.412 28.738 -0.031 0.000 0.992 77 Q HN 0.405 nan 8.270 nan 0.000 0.506 78 L N 0.134 121.274 121.223 -0.139 0.000 2.693 78 L HA 0.096 4.436 4.340 0.000 0.000 0.235 78 L C 2.090 178.871 176.870 -0.150 0.000 1.127 78 L CA -0.136 54.583 54.840 -0.201 0.000 0.914 78 L CB 0.205 42.030 42.059 -0.389 0.000 1.193 78 L HN 0.038 nan 8.230 nan 0.000 0.502 79 Q N 0.505 120.243 119.800 -0.103 0.000 2.020 79 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 79 Q C 1.805 177.768 176.000 -0.061 0.000 0.982 79 Q CA 1.450 57.208 55.803 -0.076 0.000 0.838 79 Q CB 0.035 28.741 28.738 -0.052 0.000 0.899 79 Q HN 0.427 nan 8.270 nan 0.000 0.423 80 E N 0.448 120.616 120.200 -0.053 0.000 2.107 80 E HA -0.129 4.221 4.350 0.000 0.000 0.191 80 E C 2.022 178.596 176.600 -0.043 0.000 0.982 80 E CA 0.470 56.846 56.400 -0.040 0.000 0.809 80 E CB -0.161 29.520 29.700 -0.032 0.000 0.756 80 E HN 0.263 nan 8.360 nan 0.000 0.459 81 R N 0.661 121.127 120.500 -0.057 0.000 2.091 81 R HA -0.118 4.222 4.340 0.000 0.000 0.238 81 R C 2.205 178.474 176.300 -0.051 0.000 1.136 81 R CA 1.443 57.510 56.100 -0.055 0.000 0.959 81 R CB -0.139 30.119 30.300 -0.072 0.000 0.856 81 R HN 0.116 nan 8.270 nan 0.000 0.437 82 A N 0.519 123.298 122.820 -0.069 0.000 1.898 82 A HA -0.191 4.129 4.320 0.000 0.000 0.216 82 A C 2.026 179.590 177.584 -0.033 0.000 1.181 82 A CA 1.348 53.350 52.037 -0.058 0.000 0.620 82 A CB -0.401 18.550 19.000 -0.082 0.000 0.819 82 A HN 0.483 nan 8.150 nan 0.000 0.442 83 Q N -0.811 118.969 119.800 -0.033 0.000 2.119 83 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 83 Q C 2.434 178.424 176.000 -0.016 0.000 0.972 83 Q CA 1.524 57.314 55.803 -0.021 0.000 0.847 83 Q CB -0.212 28.513 28.738 -0.021 0.000 0.903 83 Q HN 0.678 nan 8.270 nan 0.000 0.433 84 S N -0.113 115.576 115.700 -0.019 0.000 2.355 84 S HA -0.115 4.355 4.470 0.000 0.000 0.222 84 S C 2.007 176.600 174.600 -0.012 0.000 1.031 84 S CA 1.022 59.213 58.200 -0.015 0.000 0.993 84 S CB -0.130 63.060 63.200 -0.017 0.000 0.859 84 S HN 0.204 nan 8.310 nan 0.000 0.453 85 V N 2.043 121.950 119.914 -0.011 0.000 2.343 85 V HA -0.142 3.978 4.120 0.000 0.000 0.247 85 V C 2.489 178.584 176.094 0.000 0.000 1.051 85 V CA 2.075 64.373 62.300 -0.003 0.000 1.036 85 V CB -0.582 31.244 31.823 0.006 0.000 0.654 85 V HN 0.534 nan 8.190 nan 0.000 0.451 86 M N -0.019 119.581 119.600 0.000 0.000 2.319 86 M HA -0.034 4.446 4.480 0.000 0.000 0.265 86 M C 2.236 178.537 176.300 0.001 0.000 1.068 86 M CA 1.652 56.954 55.300 0.004 0.000 1.118 86 M CB -0.717 31.886 32.600 0.004 0.000 1.395 86 M HN 0.498 nan 8.290 nan 0.000 0.435 87 G N 0.704 109.502 108.800 -0.003 0.000 2.442 87 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 87 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 87 G C 1.592 176.489 174.900 -0.004 0.000 1.141 87 G CA 1.045 46.142 45.100 -0.004 0.000 0.763 87 G HN 0.422 nan 8.290 nan 0.000 0.554 88 K N -0.590 119.807 120.400 -0.006 0.000 2.098 88 K HA 0.016 4.336 4.320 0.000 0.000 0.203 88 K C 2.051 178.646 176.600 -0.009 0.000 1.051 88 K CA 1.157 57.439 56.287 -0.009 0.000 0.957 88 K CB -0.153 32.339 32.500 -0.013 0.000 0.738 88 K HN 0.310 nan 8.250 nan 0.000 0.447 89 c N 0.958 119.555 118.600 -0.006 0.000 2.780 89 c HA 0.368 4.938 4.570 0.000 0.000 0.267 89 c C 0.606 174.697 174.090 0.003 0.000 1.266 89 c CA -0.655 55.670 56.329 -0.006 0.000 1.709 89 c CB -0.553 41.955 42.510 -0.004 0.000 1.975 89 c HN 0.299 nan 8.230 nan 0.000 0.582 90 L N 2.200 123.427 121.223 0.006 0.000 2.331 90 L HA 0.472 4.812 4.340 0.000 0.000 0.275 90 L C -2.047 174.827 176.870 0.007 0.000 1.022 90 L CA -1.417 53.429 54.840 0.010 0.000 0.812 90 L CB 0.747 42.814 42.059 0.013 0.000 1.257 90 L HN -0.036 nan 8.230 nan 0.000 0.435 91 P HA 0.163 nan 4.420 nan 0.000 0.276 91 P C -0.570 176.740 177.300 0.016 0.000 1.244 91 P CA -0.444 62.665 63.100 0.014 0.000 0.801 91 P CB 0.660 32.368 31.700 0.013 0.000 1.006 92 T N -1.150 113.419 114.554 0.024 0.000 2.926 92 T HA 0.442 4.792 4.350 0.000 0.000 0.307 92 T C 0.284 174.998 174.700 0.024 0.000 1.059 92 T CA -0.432 61.685 62.100 0.028 0.000 1.122 92 T CB -0.136 68.758 68.868 0.044 0.000 0.972 92 T HN 0.596 nan 8.240 nan 0.000 0.545 93 S N 0.409 116.124 115.700 0.024 0.000 2.579 93 S HA 0.931 5.401 4.470 0.000 0.000 0.272 93 S C -0.286 174.333 174.600 0.031 0.000 1.141 93 S CA -0.407 57.806 58.200 0.022 0.000 0.843 93 S CB 1.793 65.003 63.200 0.017 0.000 1.122 93 S HN 1.758 nan 8.310 nan 0.000 0.468 94 G N 0.276 109.090 108.800 0.025 0.000 2.313 94 G HA2 0.425 4.385 3.960 0.000 0.000 0.296 94 G HA3 0.425 4.385 3.960 0.000 0.000 0.296 94 G C 0.189 175.094 174.900 0.009 0.000 1.356 94 G CA -0.014 45.104 45.100 0.030 0.000 0.833 94 G HN 1.528 nan 8.290 nan 0.000 0.552 95 S N -1.145 114.558 115.700 0.004 0.000 2.496 95 S HA 0.343 4.813 4.470 0.000 0.000 0.224 95 S C 0.533 175.118 174.600 -0.025 0.000 0.996 95 S CA 1.647 59.841 58.200 -0.010 0.000 0.927 95 S CB -0.308 62.884 63.200 -0.013 0.000 0.774 95 S HN 1.357 nan 8.310 nan 0.000 0.524 96 D N -1.201 119.177 120.400 -0.036 0.000 2.738 96 D HA 0.261 4.901 4.640 0.000 0.000 0.308 96 D C -0.103 176.134 176.300 -0.106 0.000 1.311 96 D CA -0.812 53.146 54.000 -0.070 0.000 0.799 96 D CB -0.287 40.469 40.800 -0.073 0.000 1.332 96 D HN -0.200 nan 8.370 nan 0.000 0.441 97 N N -0.460 118.118 118.700 -0.204 0.000 2.120 97 N HA -0.095 4.645 4.740 0.000 0.000 0.188 97 N C 1.506 176.858 175.510 -0.262 0.000 1.024 97 N CA 1.466 54.307 53.050 -0.350 0.000 0.852 97 N CB -0.625 37.369 38.487 -0.823 0.000 1.003 97 N HN 0.527 nan 8.380 nan 0.000 0.424 98 c N 0.343 118.817 118.600 -0.209 0.000 2.446 98 c HA -0.018 4.552 4.570 0.000 0.000 0.277 98 c C 2.540 176.647 174.090 0.028 0.000 1.275 98 c CA 0.299 56.585 56.329 -0.072 0.000 1.727 98 c CB -1.407 41.057 42.510 -0.077 0.000 2.010 98 c HN 0.522 nan 8.230 nan 0.000 0.486 99 N N 0.764 119.471 118.700 0.011 0.000 2.244 99 N HA -0.094 4.646 4.740 0.000 0.000 0.183 99 N C 1.683 177.272 175.510 0.132 0.000 1.016 99 N CA 1.185 54.283 53.050 0.080 0.000 0.866 99 N CB -0.176 38.325 38.487 0.025 0.000 0.980 99 N HN 0.455 nan 8.380 nan 0.000 0.430 100 K N -0.102 120.336 120.400 0.065 0.000 2.063 100 K HA -0.080 4.240 4.320 0.000 0.000 0.208 100 K C 1.530 178.187 176.600 0.096 0.000 1.048 100 K CA 0.985 57.312 56.287 0.066 0.000 0.928 100 K CB -0.050 32.471 32.500 0.036 0.000 0.713 100 K HN 0.232 nan 8.250 nan 0.000 0.442 101 I N 0.239 120.883 120.570 0.123 0.000 2.353 101 I HA -0.228 3.942 4.170 0.000 0.000 0.248 101 I C 2.233 178.444 176.117 0.157 0.000 1.119 101 I CA 1.146 62.537 61.300 0.151 0.000 1.417 101 I CB -1.112 37.006 38.000 0.197 0.000 1.078 101 I HN 0.158 nan 8.210 nan 0.000 0.421 102 Y N 2.612 122.948 120.300 0.060 0.000 2.081 102 Y HA -0.309 4.240 4.550 -0.001 0.000 0.280 102 Y C 2.306 178.224 175.900 0.030 0.000 1.163 102 Y CA 2.297 60.426 58.100 0.049 0.000 1.135 102 Y CB -0.789 37.687 38.460 0.028 0.000 0.970 102 Y HN 0.258 nan 8.280 nan 0.000 0.498 103 N N -0.217 118.453 118.700 -0.050 0.000 2.166 103 N HA -0.194 4.546 4.740 0.000 0.000 0.186 103 N C 1.699 177.120 175.510 -0.149 0.000 1.019 103 N CA 1.075 54.032 53.050 -0.155 0.000 0.856 103 N CB -0.298 38.196 38.487 0.011 0.000 0.993 103 N HN 0.342 nan 8.380 nan 0.000 0.426 104 L N 1.227 122.420 121.223 -0.051 0.000 2.017 104 L HA -0.046 4.294 4.340 0.000 0.000 0.208 104 L C 2.167 179.017 176.870 -0.033 0.000 1.073 104 L CA 1.473 56.305 54.840 -0.014 0.000 0.745 104 L CB -0.780 41.310 42.059 0.051 0.000 0.894 104 L HN 0.097 nan 8.230 nan 0.000 0.432 105 A N -0.592 122.215 122.820 -0.021 0.000 1.908 105 A HA -0.206 4.115 4.320 0.000 0.000 0.218 105 A C 2.246 179.623 177.584 -0.346 0.000 1.181 105 A CA 1.807 53.832 52.037 -0.021 0.000 0.627 105 A CB -0.543 18.540 19.000 0.139 0.000 0.818 105 A HN 0.411 nan 8.150 nan 0.000 0.445 106 K N -0.571 119.592 120.400 -0.395 0.000 2.057 106 K HA -0.133 4.187 4.320 0.000 0.000 0.207 106 K C 2.150 178.557 176.600 -0.323 0.000 1.049 106 K CA 1.312 57.339 56.287 -0.433 0.000 0.931 106 K CB -1.334 30.859 32.500 -0.512 0.000 0.714 106 K HN 0.601 nan 8.250 nan 0.000 0.440 107 c N 0.750 119.210 118.600 -0.233 0.000 2.466 107 c HA -0.029 4.541 4.570 0.000 0.000 0.278 107 c C 2.701 176.710 174.090 -0.135 0.000 1.288 107 c CA 0.424 56.663 56.329 -0.150 0.000 1.722 107 c CB -0.674 41.781 42.510 -0.092 0.000 2.017 107 c HN 0.206 nan 8.230 nan 0.000 0.488 108 V N 1.081 120.921 119.914 -0.124 0.000 2.358 108 V HA -0.192 3.928 4.120 0.000 0.000 0.246 108 V C 2.747 178.758 176.094 -0.138 0.000 1.047 108 V CA 2.136 64.413 62.300 -0.038 0.000 1.035 108 V CB -0.908 31.002 31.823 0.145 0.000 0.658 108 V HN 0.606 nan 8.190 nan 0.000 0.452 109 Q N 0.153 119.644 119.800 -0.515 0.000 2.119 109 Q HA -0.229 4.111 4.340 0.000 0.000 0.201 109 Q C 2.292 178.082 176.000 -0.350 0.000 0.972 109 Q CA 1.730 57.071 55.803 -0.769 0.000 0.847 109 Q CB -0.239 27.594 28.738 -1.508 0.000 0.903 109 Q HN 0.681 nan 8.270 nan 0.000 0.433 110 E N -0.217 119.817 120.200 -0.277 0.000 2.152 110 E HA -0.064 4.286 4.350 0.000 0.000 0.192 110 E C 1.669 178.213 176.600 -0.094 0.000 0.983 110 E CA 1.005 57.307 56.400 -0.164 0.000 0.818 110 E CB 0.185 29.799 29.700 -0.144 0.000 0.758 110 E HN 0.249 nan 8.360 nan 0.000 0.467 111 S N -0.473 115.179 115.700 -0.080 0.000 2.470 111 S HA 0.170 4.640 4.470 0.000 0.000 0.225 111 S C 0.875 175.471 174.600 -0.006 0.000 1.006 111 S CA 0.590 58.768 58.200 -0.036 0.000 0.934 111 S CB 0.533 63.716 63.200 -0.029 0.000 0.778 111 S HN 0.359 nan 8.310 nan 0.000 0.517 112 A N 1.438 124.266 122.820 0.013 0.000 3.453 112 A HA 0.443 4.763 4.320 0.000 0.000 0.262 112 A C -2.100 175.559 177.584 0.125 0.000 1.026 112 A CA -0.773 51.303 52.037 0.066 0.000 0.938 112 A CB 0.436 19.486 19.000 0.084 0.000 1.246 112 A HN 0.109 nan 8.150 nan 0.000 0.546 113 P HA -0.168 nan 4.420 nan 0.000 0.220 113 P C 0.726 178.146 177.300 0.199 0.000 1.148 113 P CA 1.499 64.663 63.100 0.107 0.000 0.803 113 P CB 0.075 31.794 31.700 0.033 0.000 0.782 114 D N 0.361 120.856 120.400 0.159 0.000 2.347 114 D HA -0.063 4.577 4.640 0.000 0.000 0.215 114 D C 1.461 177.898 176.300 0.228 0.000 0.976 114 D CA 0.975 55.072 54.000 0.162 0.000 0.884 114 D CB -0.385 40.480 40.800 0.108 0.000 0.915 114 D HN 0.228 nan 8.370 nan 0.000 0.526 115 V N -4.692 115.394 119.914 0.288 0.000 3.556 115 V HA 0.214 4.334 4.120 0.000 0.000 0.287 115 V C 0.852 177.291 176.094 0.574 0.000 1.422 115 V CA -1.148 61.399 62.300 0.411 0.000 1.038 115 V CB -0.734 31.206 31.823 0.196 0.000 0.850 115 V HN 0.185 nan 8.190 nan 0.000 0.437 116 W N 2.903 124.375 121.300 0.287 0.000 2.257 116 W HA 0.409 5.072 4.660 0.004 0.000 0.337 116 W C -0.703 176.059 176.519 0.404 0.000 1.321 116 W CA 0.539 58.060 57.345 0.293 0.000 1.267 116 W CB 0.504 30.064 29.460 0.167 0.000 1.187 116 W HN 0.442 nan 8.180 nan 0.000 0.565 117 F N 4.803 124.363 119.950 -0.651 0.000 2.703 117 F HA 0.599 5.126 4.527 -0.001 0.000 0.308 117 F C -2.165 173.178 175.800 -0.762 0.000 1.126 117 F CA -1.106 56.533 58.000 -0.602 0.000 0.959 117 F CB 0.919 39.764 39.000 -0.259 0.000 1.297 117 F HN -0.052 nan 8.300 nan 0.000 0.441 118 V N 4.627 124.001 119.914 -0.900 0.000 2.623 118 V HA 0.446 4.566 4.120 0.000 0.000 0.304 118 V C -0.283 175.526 176.094 -0.475 0.000 1.054 118 V CA -0.642 61.189 62.300 -0.782 0.000 0.882 118 V CB 1.561 33.183 31.823 -0.334 0.000 1.002 118 V HN 0.950 nan 8.190 nan 0.000 0.424 119 I N 0.000 120.275 120.570 -0.492 0.000 2.984 119 I HA 0.000 4.170 4.170 0.000 0.000 0.288 119 I CA 0.000 61.218 61.300 -0.137 0.000 1.566 119 I CB 0.000 37.861 38.000 -0.231 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494