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 3f8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSTYcNLMM CCRKMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc GGSPYVPVHF DASVE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.511 32.500 0.019 0.000 1.064 2 E N 2.006 122.220 120.200 0.024 0.000 2.115 2 E HA 0.320 4.707 4.350 0.060 0.000 0.282 2 E C -0.910 175.708 176.600 0.030 0.000 0.987 2 E CA -0.639 55.777 56.400 0.027 0.000 0.797 2 E CB 1.075 30.792 29.700 0.029 0.000 1.086 2 E HN 0.481 nan 8.360 nan 0.000 0.397 3 S N 3.665 119.383 115.700 0.029 0.000 2.576 3 S HA 0.133 4.639 4.470 0.060 0.000 0.276 3 S C 0.985 175.603 174.600 0.030 0.000 1.339 3 S CA -0.462 57.754 58.200 0.026 0.000 1.039 3 S CB 1.545 64.760 63.200 0.024 0.000 0.902 3 S HN 0.665 nan 8.310 nan 0.000 0.516 4 R N 1.954 122.462 120.500 0.014 0.000 2.103 4 R HA -0.141 4.236 4.340 0.060 0.000 0.242 4 R C 2.619 178.932 176.300 0.021 0.000 1.142 4 R CA 1.765 57.862 56.100 -0.006 0.000 0.960 4 R CB -1.074 29.183 30.300 -0.070 0.000 0.858 4 R HN 0.876 nan 8.270 nan 0.000 0.439 5 A N 0.976 123.802 122.820 0.010 0.000 1.940 5 A HA -0.174 4.182 4.320 0.060 0.000 0.219 5 A C 1.779 179.435 177.584 0.121 0.000 1.176 5 A CA 1.366 53.424 52.037 0.036 0.000 0.631 5 A CB -0.208 18.796 19.000 0.006 0.000 0.814 5 A HN 0.063 nan 8.150 nan 0.000 0.446 6 K N -0.200 120.253 120.400 0.089 0.000 2.116 6 K HA -0.071 4.285 4.320 0.060 0.000 0.203 6 K C 2.007 178.663 176.600 0.094 0.000 1.052 6 K CA 1.515 57.855 56.287 0.088 0.000 0.952 6 K CB -0.281 32.253 32.500 0.056 0.000 0.729 6 K HN 0.645 nan 8.250 nan 0.000 0.446 7 K N 0.188 120.644 120.400 0.092 0.000 2.097 7 K HA -0.117 4.239 4.320 0.060 0.000 0.205 7 K C 2.053 178.711 176.600 0.096 0.000 1.050 7 K CA 0.987 57.318 56.287 0.074 0.000 0.938 7 K CB -0.239 32.307 32.500 0.076 0.000 0.718 7 K HN 0.006 nan 8.250 nan 0.000 0.442 8 F N 1.763 121.738 119.950 0.041 0.000 2.186 8 F HA -0.129 4.435 4.527 0.062 0.000 0.299 8 F C 2.137 178.011 175.800 0.123 0.000 1.090 8 F CA 1.421 59.495 58.000 0.124 0.000 1.307 8 F CB 0.028 39.070 39.000 0.070 0.000 1.019 8 F HN 0.127 nan 8.300 nan 0.000 0.489 9 Q N -0.030 119.909 119.800 0.231 0.000 2.079 9 Q HA -0.205 4.171 4.340 0.060 0.000 0.200 9 Q C 2.409 178.430 176.000 0.035 0.000 0.974 9 Q CA 1.658 57.553 55.803 0.154 0.000 0.840 9 Q CB -0.281 28.558 28.738 0.167 0.000 0.898 9 Q HN 0.427 nan 8.270 nan 0.000 0.430 10 R N 0.484 120.993 120.500 0.015 0.000 2.090 10 R HA -0.122 4.254 4.340 0.060 0.000 0.228 10 R C 1.723 177.986 176.300 -0.061 0.000 1.110 10 R CA 1.357 57.456 56.100 -0.002 0.000 0.973 10 R CB 0.113 30.412 30.300 -0.001 0.000 0.869 10 R HN 0.289 nan 8.270 nan 0.000 0.440 11 Q N -1.279 118.379 119.800 -0.237 0.000 2.354 11 Q HA -0.017 4.359 4.340 0.060 0.000 0.203 11 Q C 0.658 176.075 176.000 -0.972 0.000 0.933 11 Q CA 0.696 56.153 55.803 -0.576 0.000 0.901 11 Q CB 0.560 28.825 28.738 -0.787 0.000 1.007 11 Q HN 0.568 nan 8.270 nan 0.000 0.495 12 H N -1.989 116.790 119.070 -0.484 0.000 3.398 12 H HA 0.250 4.844 4.556 0.062 0.000 0.260 12 H C -0.095 175.125 175.328 -0.179 0.000 1.189 12 H CA -0.056 55.637 56.048 -0.593 0.000 1.145 12 H CB 0.972 30.174 29.762 -0.932 0.000 1.599 12 H HN 0.091 nan 8.280 nan 0.000 0.615 13 M N 1.280 120.929 119.600 0.081 0.000 2.238 13 M HA 0.242 4.758 4.480 0.060 0.000 0.350 13 M C -0.567 175.860 176.300 0.210 0.000 1.138 13 M CA -0.171 55.226 55.300 0.162 0.000 1.040 13 M CB 1.557 34.246 32.600 0.148 0.000 1.639 13 M HN 0.037 nan 8.290 nan 0.000 0.451 14 D N 0.599 121.124 120.400 0.208 0.000 3.250 14 D HA 0.242 4.918 4.640 0.060 0.000 0.252 14 D C 0.288 176.741 176.300 0.254 0.000 1.342 14 D CA 0.046 54.161 54.000 0.192 0.000 0.807 14 D CB 0.663 41.559 40.800 0.160 0.000 1.449 14 D HN 0.437 nan 8.370 nan 0.000 0.610 15 S N 0.216 116.021 115.700 0.174 0.000 2.359 15 S HA -0.141 4.365 4.470 0.060 0.000 0.224 15 S C 1.022 175.698 174.600 0.127 0.000 1.035 15 S CA 0.867 59.163 58.200 0.160 0.000 1.018 15 S CB -0.004 63.266 63.200 0.115 0.000 0.876 15 S HN 0.446 nan 8.310 nan 0.000 0.448 16 D N 1.760 122.208 120.400 0.081 0.000 2.504 16 D HA 0.293 4.969 4.640 0.060 0.000 0.243 16 D C -0.116 176.171 176.300 -0.021 0.000 1.203 16 D CA 0.222 54.239 54.000 0.029 0.000 0.847 16 D CB 0.034 40.845 40.800 0.018 0.000 0.973 16 D HN 0.196 nan 8.370 nan 0.000 0.490 17 S N -0.815 114.847 115.700 -0.063 0.000 2.667 17 S HA 0.559 5.065 4.470 0.060 0.000 0.292 17 S C -0.246 174.034 174.600 -0.533 0.000 1.126 17 S CA -0.846 57.215 58.200 -0.232 0.000 0.881 17 S CB 2.474 65.561 63.200 -0.187 0.000 1.132 17 S HN 0.010 nan 8.310 nan 0.000 0.492 18 S N 1.637 116.994 115.700 -0.571 0.000 2.488 18 S HA 0.427 4.933 4.470 0.060 0.000 0.151 18 S C -3.036 171.240 174.600 -0.541 0.000 1.401 18 S CA -1.021 56.812 58.200 -0.613 0.000 1.221 18 S CB -0.330 62.652 63.200 -0.362 0.000 1.407 18 S HN 0.347 nan 8.310 nan 0.000 0.406 19 P HA 0.239 nan 4.420 nan 0.000 0.266 19 P C -0.318 176.785 177.300 -0.328 0.000 1.193 19 P CA 0.123 62.807 63.100 -0.692 0.000 0.770 19 P CB 0.647 31.611 31.700 -1.227 0.000 0.836 20 S N 0.421 116.007 115.700 -0.190 0.000 2.593 20 S HA 0.342 4.849 4.470 0.060 0.000 0.297 20 S C -0.115 174.458 174.600 -0.046 0.000 1.112 20 S CA -0.540 57.599 58.200 -0.101 0.000 1.043 20 S CB 0.867 64.024 63.200 -0.072 0.000 1.054 20 S HN 0.512 nan 8.310 nan 0.000 0.516 21 S N 2.004 117.691 115.700 -0.022 0.000 2.642 21 S HA -0.030 4.476 4.470 0.060 0.000 0.308 21 S C 0.656 175.270 174.600 0.023 0.000 1.255 21 S CA 0.504 58.710 58.200 0.010 0.000 1.057 21 S CB -0.344 62.862 63.200 0.010 0.000 0.785 21 S HN 0.918 nan 8.310 nan 0.000 0.500 22 S N 3.019 118.747 115.700 0.046 0.000 3.237 22 S HA -0.164 4.342 4.470 0.060 0.000 0.329 22 S C 0.536 175.167 174.600 0.052 0.000 0.881 22 S CA 0.497 58.733 58.200 0.059 0.000 1.297 22 S CB -1.538 61.692 63.200 0.051 0.000 0.866 22 S HN 1.007 nan 8.310 nan 0.000 0.473 23 S N 0.726 116.463 115.700 0.061 0.000 2.590 23 S HA 0.594 5.100 4.470 0.060 0.000 0.282 23 S C 1.279 175.929 174.600 0.084 0.000 1.136 23 S CA -0.040 58.193 58.200 0.055 0.000 1.030 23 S CB 0.718 63.945 63.200 0.046 0.000 1.195 23 S HN 0.659 nan 8.310 nan 0.000 0.506 24 T N -2.663 111.939 114.554 0.079 0.000 3.145 24 T HA 0.135 4.521 4.350 0.060 0.000 0.255 24 T C 1.107 175.853 174.700 0.076 0.000 1.039 24 T CA -0.195 61.949 62.100 0.073 0.000 0.928 24 T CB -0.812 68.078 68.868 0.038 0.000 1.029 24 T HN 0.561 nan 8.240 nan 0.000 0.554 25 Y N 1.805 122.089 120.300 -0.027 0.000 2.030 25 Y HA -0.344 4.241 4.550 0.060 0.000 0.272 25 Y C 2.392 178.248 175.900 -0.074 0.000 1.185 25 Y CA 1.525 59.586 58.100 -0.065 0.000 1.120 25 Y CB -0.988 37.430 38.460 -0.069 0.000 0.955 25 Y HN 0.342 nan 8.280 nan 0.000 0.495 26 c N 0.982 119.591 118.600 0.015 0.000 2.422 26 c HA -0.181 4.425 4.570 0.060 0.000 0.279 26 c C 2.499 176.492 174.090 -0.162 0.000 1.305 26 c CA 1.306 57.562 56.329 -0.122 0.000 1.757 26 c CB -1.453 41.117 42.510 0.100 0.000 1.962 26 c HN 0.655 nan 8.230 nan 0.000 0.499 27 N N 0.941 119.635 118.700 -0.010 0.000 2.188 27 N HA -0.020 4.756 4.740 0.060 0.000 0.184 27 N C 1.565 177.042 175.510 -0.055 0.000 1.018 27 N CA 1.147 54.229 53.050 0.054 0.000 0.858 27 N CB -0.370 38.169 38.487 0.086 0.000 0.989 27 N HN 0.513 nan 8.380 nan 0.000 0.426 28 L N -0.304 120.838 121.223 -0.136 0.000 2.162 28 L HA 0.073 4.449 4.340 0.060 0.000 0.205 28 L C 2.199 178.915 176.870 -0.258 0.000 1.086 28 L CA 0.465 55.208 54.840 -0.162 0.000 0.778 28 L CB -0.246 41.725 42.059 -0.146 0.000 0.928 28 L HN 0.049 nan 8.230 nan 0.000 0.446 29 M N -0.511 118.814 119.600 -0.458 0.000 2.099 29 M HA -0.142 4.374 4.480 0.060 0.000 0.262 29 M C 2.407 178.542 176.300 -0.275 0.000 1.067 29 M CA 1.721 56.688 55.300 -0.555 0.000 1.124 29 M CB -0.681 31.222 32.600 -1.161 0.000 1.353 29 M HN 0.230 nan 8.290 nan 0.000 0.410 30 M N -0.830 118.629 119.600 -0.234 0.000 2.202 30 M HA -0.228 4.288 4.480 0.060 0.000 0.262 30 M C 2.553 178.804 176.300 -0.081 0.000 1.063 30 M CA 1.314 56.513 55.300 -0.170 0.000 1.097 30 M CB -1.758 30.565 32.600 -0.462 0.000 1.382 30 M HN 0.508 nan 8.290 nan 0.000 0.413 31 C N -0.363 118.890 119.300 -0.078 0.000 2.543 31 C HA -0.115 4.381 4.460 0.060 0.000 0.281 31 C C 3.208 178.172 174.990 -0.043 0.000 1.276 31 C CA 1.091 60.092 59.018 -0.030 0.000 1.700 31 C CB -1.163 26.563 27.740 -0.024 0.000 2.093 31 C HN 0.727 nan 8.230 nan 0.000 0.488 32 C N 2.144 121.397 119.300 -0.079 0.000 2.411 32 C HA 0.025 4.522 4.460 0.060 0.000 0.279 32 C C 2.496 177.451 174.990 -0.059 0.000 1.288 32 C CA 0.933 59.906 59.018 -0.074 0.000 1.764 32 C CB -1.572 26.105 27.740 -0.106 0.000 1.974 32 C HN 0.655 nan 8.230 nan 0.000 0.498 33 R N 0.747 121.213 120.500 -0.057 0.000 2.363 33 R HA 0.121 4.497 4.340 0.060 0.000 0.236 33 R C 0.523 176.813 176.300 -0.016 0.000 0.966 33 R CA 0.047 56.134 56.100 -0.021 0.000 1.100 33 R CB -0.761 29.561 30.300 0.037 0.000 1.125 33 R HN 0.685 nan 8.270 nan 0.000 0.514 34 K N 0.088 120.479 120.400 -0.015 0.000 3.150 34 K HA -0.181 4.176 4.320 0.060 0.000 0.267 34 K C 0.331 176.933 176.600 0.003 0.000 1.028 34 K CA 0.741 57.029 56.287 0.001 0.000 0.753 34 K CB -1.375 31.126 32.500 0.002 0.000 1.288 34 K HN 0.208 nan 8.250 nan 0.000 0.473 35 M N -0.148 119.453 119.600 0.002 0.000 2.405 35 M HA -0.002 4.514 4.480 0.060 0.000 0.292 35 M C 1.066 177.412 176.300 0.077 0.000 1.111 35 M CA 0.518 55.822 55.300 0.006 0.000 0.979 35 M CB 0.668 33.233 32.600 -0.057 0.000 1.426 35 M HN 0.317 nan 8.290 nan 0.000 0.509 36 T N -2.983 111.633 114.554 0.103 0.000 3.228 36 T HA 0.265 4.651 4.350 0.060 0.000 0.278 36 T C 0.244 175.092 174.700 0.246 0.000 1.014 36 T CA -0.498 61.717 62.100 0.192 0.000 0.904 36 T CB 0.212 69.194 68.868 0.191 0.000 1.110 36 T HN 0.091 nan 8.240 nan 0.000 0.541 37 Q N 1.095 120.990 119.800 0.159 0.000 2.279 37 Q HA 0.491 4.867 4.340 0.060 0.000 0.256 37 Q C 1.360 177.409 176.000 0.082 0.000 0.937 37 Q CA 0.635 56.533 55.803 0.158 0.000 0.933 37 Q CB 1.241 30.027 28.738 0.080 0.000 1.189 37 Q HN 0.557 nan 8.270 nan 0.000 0.417 38 G N 3.643 112.474 108.800 0.051 0.000 2.609 38 G HA2 -0.322 3.674 3.960 0.060 0.000 0.235 38 G HA3 -0.322 3.674 3.960 0.060 0.000 0.235 38 G C 0.345 174.800 174.900 -0.743 0.000 1.177 38 G CA 0.429 45.355 45.100 -0.291 0.000 0.707 38 G HN 0.524 nan 8.290 nan 0.000 0.513 39 R N -1.138 119.109 120.500 -0.421 0.000 2.680 39 R HA 0.532 4.908 4.340 0.060 0.000 0.269 39 R C -1.165 175.130 176.300 -0.008 0.000 1.026 39 R CA -0.377 55.534 56.100 -0.315 0.000 0.889 39 R CB 1.502 31.703 30.300 -0.167 0.000 1.241 39 R HN 0.232 nan 8.270 nan 0.000 0.463 40 c N 1.957 120.612 118.600 0.092 0.000 2.325 40 c HA 0.260 4.866 4.570 0.060 0.000 0.347 40 c C 0.647 174.830 174.090 0.156 0.000 1.263 40 c CA -0.629 55.815 56.329 0.192 0.000 1.806 40 c CB 0.094 42.693 42.510 0.148 0.000 2.405 40 c HN 0.612 nan 8.230 nan 0.000 0.537 41 K N 3.928 124.450 120.400 0.204 0.000 2.451 41 K HA 0.055 4.411 4.320 0.060 0.000 0.280 41 K C -1.507 175.229 176.600 0.227 0.000 1.020 41 K CA -0.704 55.675 56.287 0.152 0.000 1.008 41 K CB 0.793 33.343 32.500 0.082 0.000 0.917 41 K HN 0.369 nan 8.250 nan 0.000 0.478 42 P HA -0.174 nan 4.420 nan 0.000 0.214 42 P C -0.264 177.135 177.300 0.166 0.000 1.163 42 P CA 0.876 64.039 63.100 0.106 0.000 0.883 42 P CB 0.109 31.842 31.700 0.056 0.000 0.788 43 V N -4.438 115.554 119.914 0.130 0.000 2.971 43 V HA 0.782 4.938 4.120 0.060 0.000 0.309 43 V C -1.303 174.797 176.094 0.010 0.000 1.130 43 V CA -1.121 61.238 62.300 0.098 0.000 0.964 43 V CB 2.098 33.960 31.823 0.066 0.000 1.029 43 V HN 0.017 nan 8.190 nan 0.000 0.427 44 N N 0.727 119.380 118.700 -0.078 0.000 2.504 44 N HA 0.700 5.476 4.740 0.060 0.000 0.268 44 N C -1.262 174.029 175.510 -0.366 0.000 1.184 44 N CA -0.158 52.748 53.050 -0.240 0.000 0.875 44 N CB 2.727 40.972 38.487 -0.402 0.000 1.630 44 N HN 0.965 nan 8.380 nan 0.000 0.486 45 T N 1.920 116.163 114.554 -0.518 0.000 2.856 45 T HA 0.570 4.957 4.350 0.060 0.000 0.283 45 T C -1.278 172.986 174.700 -0.726 0.000 1.008 45 T CA -0.164 61.547 62.100 -0.648 0.000 0.997 45 T CB 0.389 68.598 68.868 -1.099 0.000 0.992 45 T HN 0.266 nan 8.240 nan 0.000 0.454 46 F N 1.428 121.232 119.950 -0.244 0.000 2.508 46 F HA 0.638 5.200 4.527 0.059 0.000 0.325 46 F C -0.151 175.438 175.800 -0.351 0.000 1.090 46 F CA -0.989 56.892 58.000 -0.200 0.000 0.945 46 F CB 1.696 40.697 39.000 0.001 0.000 1.156 46 F HN 0.168 nan 8.300 nan 0.000 0.463 47 V N 3.187 123.053 119.914 -0.079 0.000 2.417 47 V HA 0.299 4.455 4.120 0.060 0.000 0.291 47 V C -0.519 175.470 176.094 -0.175 0.000 1.024 47 V CA -0.858 61.350 62.300 -0.153 0.000 0.861 47 V CB 1.354 33.214 31.823 0.061 0.000 0.985 47 V HN 0.604 nan 8.190 nan 0.000 0.436 48 H N 3.671 122.833 119.070 0.153 0.000 2.482 48 H HA 0.590 5.183 4.556 0.061 0.000 0.231 48 H C -0.413 174.999 175.328 0.139 0.000 1.612 48 H CA -0.379 55.741 56.048 0.120 0.000 1.279 48 H CB 0.381 30.186 29.762 0.072 0.000 1.562 48 H HN 0.581 nan 8.280 nan 0.000 0.553 49 E N 1.257 121.564 120.200 0.178 0.000 2.408 49 E HA 0.379 4.765 4.350 0.060 0.000 0.275 49 E C -2.767 173.908 176.600 0.125 0.000 0.935 49 E CA -2.395 54.092 56.400 0.144 0.000 0.775 49 E CB 2.383 32.147 29.700 0.108 0.000 1.277 49 E HN 0.134 nan 8.360 nan 0.000 0.455 50 P HA 0.075 nan 4.420 nan 0.000 0.271 50 P C 1.046 178.405 177.300 0.098 0.000 1.218 50 P CA -0.454 62.702 63.100 0.092 0.000 0.780 50 P CB 0.630 32.373 31.700 0.072 0.000 0.901 51 L N 5.088 126.372 121.223 0.101 0.000 2.010 51 L HA -0.223 4.153 4.340 0.060 0.000 0.219 51 L C 2.140 179.066 176.870 0.093 0.000 1.077 51 L CA 2.112 57.018 54.840 0.111 0.000 0.773 51 L CB -1.344 40.775 42.059 0.099 0.000 0.892 51 L HN 0.229 nan 8.230 nan 0.000 0.436 52 V N -0.190 119.768 119.914 0.074 0.000 2.343 52 V HA -0.295 3.861 4.120 0.060 0.000 0.247 52 V C 2.137 178.271 176.094 0.066 0.000 1.051 52 V CA 2.366 64.705 62.300 0.065 0.000 1.036 52 V CB -0.598 31.256 31.823 0.053 0.000 0.654 52 V HN 0.622 nan 8.190 nan 0.000 0.451 53 D N -0.197 120.242 120.400 0.065 0.000 2.144 53 D HA -0.121 4.555 4.640 0.060 0.000 0.200 53 D C 2.133 178.469 176.300 0.060 0.000 0.978 53 D CA 1.605 55.640 54.000 0.060 0.000 0.833 53 D CB -0.446 40.387 40.800 0.055 0.000 0.961 53 D HN 0.454 nan 8.370 nan 0.000 0.470 54 V N 0.716 120.677 119.914 0.078 0.000 2.515 54 V HA -0.214 3.942 4.120 0.060 0.000 0.250 54 V C 2.402 178.512 176.094 0.026 0.000 1.058 54 V CA 1.426 63.777 62.300 0.085 0.000 1.064 54 V CB -0.538 31.388 31.823 0.172 0.000 0.675 54 V HN 0.159 nan 8.190 nan 0.000 0.461 55 Q N 0.005 119.822 119.800 0.028 0.000 2.119 55 Q HA -0.163 4.213 4.340 0.060 0.000 0.201 55 Q C 2.113 178.106 176.000 -0.012 0.000 0.972 55 Q CA 1.357 57.145 55.803 -0.024 0.000 0.847 55 Q CB -0.218 28.538 28.738 0.028 0.000 0.903 55 Q HN 0.586 nan 8.270 nan 0.000 0.433 56 N N 0.057 118.796 118.700 0.065 0.000 2.430 56 N HA -0.113 4.664 4.740 0.060 0.000 0.186 56 N C 1.521 177.047 175.510 0.026 0.000 1.032 56 N CA 0.608 53.736 53.050 0.130 0.000 0.893 56 N CB -0.088 38.473 38.487 0.123 0.000 0.957 56 N HN 0.069 nan 8.380 nan 0.000 0.442 57 V N 0.216 120.097 119.914 -0.055 0.000 2.568 57 V HA -0.242 3.914 4.120 0.060 0.000 0.253 57 V C 2.117 178.054 176.094 -0.262 0.000 1.072 57 V CA 0.995 63.245 62.300 -0.083 0.000 1.084 57 V CB -0.710 31.079 31.823 -0.056 0.000 0.676 57 V HN 0.388 nan 8.190 nan 0.000 0.469 58 c N -0.446 117.829 118.600 -0.542 0.000 2.443 58 c HA -0.037 4.569 4.570 0.060 0.000 0.290 58 c C 1.601 174.810 174.090 -1.468 0.000 1.476 58 c CA 0.425 56.047 56.329 -1.178 0.000 1.772 58 c CB -1.635 40.112 42.510 -1.272 0.000 1.714 58 c HN 0.574 nan 8.230 nan 0.000 0.562 59 F N 0.078 119.856 119.950 -0.287 0.000 2.791 59 F HA 0.267 4.807 4.527 0.021 0.000 0.308 59 F C 1.115 176.892 175.800 -0.038 0.000 1.138 59 F CA -0.247 57.665 58.000 -0.147 0.000 1.294 59 F CB -0.426 38.530 39.000 -0.074 0.000 0.975 59 F HN 0.285 nan 8.300 nan 0.000 0.512 60 Q N -0.197 119.629 119.800 0.044 0.000 3.083 60 Q HA 0.229 4.605 4.340 0.060 0.000 0.197 60 Q C -0.135 176.001 176.000 0.227 0.000 1.107 60 Q CA -1.020 54.864 55.803 0.136 0.000 0.675 60 Q CB 0.590 29.387 28.738 0.098 0.000 3.807 60 Q HN 0.204 nan 8.270 nan 0.000 0.357 61 E N 1.953 122.252 120.200 0.165 0.000 2.265 61 E HA 0.023 4.409 4.350 0.060 0.000 0.272 61 E C -0.974 175.676 176.600 0.082 0.000 1.067 61 E CA -0.165 56.308 56.400 0.122 0.000 0.900 61 E CB 0.425 30.158 29.700 0.055 0.000 1.017 61 E HN 0.155 nan 8.360 nan 0.000 0.431 62 K N 3.007 123.416 120.400 0.015 0.000 2.382 62 K HA 0.270 4.626 4.320 0.060 0.000 0.275 62 K C 0.055 176.540 176.600 -0.192 0.000 1.009 62 K CA -0.460 55.674 56.287 -0.255 0.000 0.970 62 K CB 1.032 33.408 32.500 -0.207 0.000 0.934 62 K HN 0.422 nan 8.250 nan 0.000 0.479 63 V N -2.056 117.704 119.914 -0.258 0.000 3.226 63 V HA 0.364 4.520 4.120 0.060 0.000 0.304 63 V C -0.497 175.492 176.094 -0.176 0.000 1.336 63 V CA -1.172 61.028 62.300 -0.166 0.000 1.066 63 V CB 1.785 33.533 31.823 -0.126 0.000 1.087 63 V HN 0.733 nan 8.190 nan 0.000 0.451 64 T N 1.322 115.802 114.554 -0.123 0.000 2.869 64 T HA 0.358 4.744 4.350 0.060 0.000 0.295 64 T C 0.145 174.782 174.700 -0.104 0.000 0.987 64 T CA 0.074 62.110 62.100 -0.106 0.000 1.109 64 T CB 0.379 69.202 68.868 -0.074 0.000 0.932 64 T HN 0.951 nan 8.240 nan 0.000 0.518 65 c N 4.180 122.719 118.600 -0.101 0.000 2.703 65 c HA 0.078 4.684 4.570 0.060 0.000 0.411 65 c C 2.322 176.372 174.090 -0.067 0.000 1.290 65 c CA -0.618 55.659 56.329 -0.087 0.000 2.054 65 c CB 0.120 42.587 42.510 -0.073 0.000 2.732 65 c HN 1.022 nan 8.230 nan 0.000 0.650 66 K N 2.560 122.923 120.400 -0.061 0.000 2.052 66 K HA -0.243 4.113 4.320 0.060 0.000 0.215 66 K C 0.592 177.169 176.600 -0.037 0.000 1.053 66 K CA 2.664 58.924 56.287 -0.045 0.000 0.934 66 K CB -0.200 32.279 32.500 -0.035 0.000 0.717 66 K HN 0.800 nan 8.250 nan 0.000 0.450 67 N N -0.458 118.219 118.700 -0.039 0.000 3.411 67 N HA 0.092 4.869 4.740 0.060 0.000 0.236 67 N C 0.581 176.069 175.510 -0.037 0.000 1.053 67 N CA 0.247 53.277 53.050 -0.034 0.000 1.133 67 N CB -0.480 37.988 38.487 -0.031 0.000 1.460 67 N HN 0.242 nan 8.380 nan 0.000 0.724 68 G N 2.336 111.109 108.800 -0.044 0.000 2.686 68 G HA2 0.045 4.041 3.960 0.060 0.000 0.280 68 G HA3 0.045 4.041 3.960 0.060 0.000 0.280 68 G C -0.559 174.318 174.900 -0.038 0.000 0.666 68 G CA -0.133 44.940 45.100 -0.045 0.000 2.114 68 G HN 0.277 nan 8.290 nan 0.000 0.553 69 Q N 0.124 119.905 119.800 -0.033 0.000 2.368 69 Q HA 0.342 4.718 4.340 0.060 0.000 0.331 69 Q C 0.821 176.809 176.000 -0.021 0.000 1.086 69 Q CA 0.881 56.665 55.803 -0.032 0.000 1.031 69 Q CB 0.409 29.130 28.738 -0.027 0.000 1.125 69 Q HN 0.546 nan 8.270 nan 0.000 0.389 70 G N 2.127 110.911 108.800 -0.026 0.000 4.047 70 G HA2 0.097 4.093 3.960 0.060 0.000 0.230 70 G HA3 0.097 4.093 3.960 0.060 0.000 0.230 70 G C -1.145 173.757 174.900 0.003 0.000 3.044 70 G CA -0.627 44.473 45.100 -0.001 0.000 0.881 70 G HN 0.605 nan 8.290 nan 0.000 0.377 71 N N -1.293 117.379 118.700 -0.048 0.000 2.520 71 N HA -0.144 4.632 4.740 0.060 0.000 0.277 71 N C -0.214 175.189 175.510 -0.179 0.000 1.292 71 N CA 0.890 53.890 53.050 -0.084 0.000 0.634 71 N CB -1.602 36.986 38.487 0.170 0.000 0.903 71 N HN 0.505 nan 8.380 nan 0.000 0.537 72 c N 2.067 120.432 118.600 -0.391 0.000 2.529 72 c HA 0.772 5.379 4.570 0.060 0.000 0.329 72 c C -0.238 173.456 174.090 -0.659 0.000 1.194 72 c CA -0.471 55.660 56.329 -0.330 0.000 1.779 72 c CB 0.992 43.378 42.510 -0.207 0.000 2.322 72 c HN 0.518 nan 8.230 nan 0.000 0.500 73 Y N 0.686 120.901 120.300 -0.143 0.000 2.492 73 Y HA 0.522 5.103 4.550 0.053 0.000 0.346 73 Y C -0.067 175.764 175.900 -0.115 0.000 0.997 73 Y CA -0.768 57.261 58.100 -0.118 0.000 1.025 73 Y CB 1.265 39.638 38.460 -0.144 0.000 1.263 73 Y HN 0.505 nan 8.280 nan 0.000 0.454 74 K N 1.955 122.386 120.400 0.051 0.000 2.235 74 K HA 0.517 4.873 4.320 0.060 0.000 0.266 74 K C -0.140 176.505 176.600 0.076 0.000 0.980 74 K CA -0.572 55.732 56.287 0.028 0.000 0.849 74 K CB 1.051 33.549 32.500 -0.003 0.000 1.098 74 K HN 0.823 nan 8.250 nan 0.000 0.445 75 S N 3.233 118.980 115.700 0.079 0.000 2.558 75 S HA -0.013 4.493 4.470 0.060 0.000 0.287 75 S C 0.676 175.377 174.600 0.168 0.000 1.321 75 S CA -0.177 58.076 58.200 0.089 0.000 1.048 75 S CB 0.684 63.910 63.200 0.043 0.000 0.844 75 S HN 0.731 nan 8.310 nan 0.000 0.512 76 N N 1.226 120.002 118.700 0.126 0.000 2.270 76 N HA 0.028 4.804 4.740 0.060 0.000 0.181 76 N C 0.618 176.248 175.510 0.200 0.000 1.016 76 N CA 1.143 54.278 53.050 0.142 0.000 0.870 76 N CB -0.320 38.219 38.487 0.088 0.000 0.979 76 N HN 0.860 nan 8.380 nan 0.000 0.431 77 S N -1.303 114.442 115.700 0.074 0.000 2.671 77 S HA 0.560 5.066 4.470 0.060 0.000 0.299 77 S C -0.208 174.075 174.600 -0.529 0.000 1.116 77 S CA -0.914 57.224 58.200 -0.103 0.000 0.912 77 S CB 1.892 65.055 63.200 -0.063 0.000 1.130 77 S HN 0.137 nan 8.310 nan 0.000 0.501 78 S N 0.979 116.232 115.700 -0.745 0.000 2.523 78 S HA 0.578 5.084 4.470 0.060 0.000 0.275 78 S C -0.187 174.192 174.600 -0.369 0.000 1.281 78 S CA -0.679 57.100 58.200 -0.702 0.000 1.050 78 S CB -0.401 62.513 63.200 -0.478 0.000 0.937 78 S HN 0.699 nan 8.310 nan 0.000 0.492 79 M N 2.119 121.559 119.600 -0.267 0.000 2.705 79 M HA 0.381 4.897 4.480 0.060 0.000 0.311 79 M C -0.624 175.551 176.300 -0.209 0.000 1.214 79 M CA -0.695 54.465 55.300 -0.234 0.000 0.920 79 M CB 1.263 33.813 32.600 -0.083 0.000 1.687 79 M HN 0.706 nan 8.290 nan 0.000 0.481 80 H N 1.782 120.871 119.070 0.031 0.000 2.944 80 H HA 0.395 4.990 4.556 0.065 0.000 0.278 80 H C -0.477 174.863 175.328 0.020 0.000 1.083 80 H CA -0.240 55.852 56.048 0.074 0.000 1.479 80 H CB -0.039 29.810 29.762 0.144 0.000 1.486 80 H HN 0.450 nan 8.280 nan 0.000 0.493 81 I N -0.348 120.287 120.570 0.109 0.000 3.237 81 I HA 0.709 4.915 4.170 0.060 0.000 0.308 81 I C -0.526 175.625 176.117 0.058 0.000 1.093 81 I CA -0.881 60.389 61.300 -0.050 0.000 1.001 81 I CB 2.589 40.586 38.000 -0.006 0.000 1.245 81 I HN 0.249 nan 8.210 nan 0.000 0.485 82 T N 1.127 115.704 114.554 0.038 0.000 3.143 82 T HA 0.278 4.664 4.350 0.060 0.000 0.312 82 T C -1.388 173.389 174.700 0.130 0.000 0.986 82 T CA -0.406 61.799 62.100 0.175 0.000 1.024 82 T CB 0.910 69.978 68.868 0.334 0.000 1.030 82 T HN 0.522 nan 8.240 nan 0.000 0.448 83 D N 2.233 122.688 120.400 0.093 0.000 2.280 83 D HA 0.307 4.983 4.640 0.060 0.000 0.243 83 D C -0.215 176.151 176.300 0.109 0.000 1.129 83 D CA -0.186 53.846 54.000 0.054 0.000 0.848 83 D CB 0.882 41.708 40.800 0.043 0.000 1.107 83 D HN 0.489 nan 8.370 nan 0.000 0.471 84 c N 3.603 122.258 118.600 0.091 0.000 2.285 84 c HA 0.476 5.082 4.570 0.060 0.000 0.335 84 c C 0.815 175.020 174.090 0.191 0.000 1.267 84 c CA -0.729 55.678 56.329 0.130 0.000 1.762 84 c CB -0.189 42.317 42.510 -0.005 0.000 2.365 84 c HN 0.421 nan 8.230 nan 0.000 0.527 85 R N 2.161 122.825 120.500 0.272 0.000 2.534 85 R HA 0.559 4.935 4.340 0.060 0.000 0.301 85 R C -0.950 175.490 176.300 0.232 0.000 0.961 85 R CA -0.782 55.464 56.100 0.243 0.000 0.871 85 R CB 0.929 31.307 30.300 0.129 0.000 1.170 85 R HN 0.595 nan 8.270 nan 0.000 0.446 86 L N 3.491 124.757 121.223 0.073 0.000 2.462 86 L HA 0.097 4.473 4.340 0.060 0.000 0.272 86 L C 0.297 177.097 176.870 -0.116 0.000 1.166 86 L CA 0.771 55.452 54.840 -0.266 0.000 0.880 86 L CB 0.996 42.904 42.059 -0.252 0.000 1.142 86 L HN 0.757 nan 8.230 nan 0.000 0.473 87 T N 0.884 115.359 114.554 -0.131 0.000 2.918 87 T HA 0.122 4.508 4.350 0.060 0.000 0.302 87 T C 1.231 175.895 174.700 -0.059 0.000 1.045 87 T CA -0.346 61.719 62.100 -0.057 0.000 1.114 87 T CB 0.319 69.160 68.868 -0.045 0.000 0.965 87 T HN 0.623 nan 8.240 nan 0.000 0.540 88 N N 2.243 120.925 118.700 -0.031 0.000 2.258 88 N HA 0.003 4.779 4.740 0.060 0.000 0.187 88 N C 1.753 177.246 175.510 -0.028 0.000 1.012 88 N CA 1.443 54.478 53.050 -0.025 0.000 0.870 88 N CB -0.411 38.069 38.487 -0.012 0.000 0.977 88 N HN 0.886 nan 8.380 nan 0.000 0.434 89 G N -0.844 107.937 108.800 -0.030 0.000 3.371 89 G HA2 0.033 4.029 3.960 0.060 0.000 0.248 89 G HA3 0.033 4.029 3.960 0.060 0.000 0.248 89 G C -0.071 174.806 174.900 -0.038 0.000 1.161 89 G CA -0.321 44.763 45.100 -0.027 0.000 0.796 89 G HN 0.281 nan 8.290 nan 0.000 0.539 90 S N 0.945 116.608 115.700 -0.061 0.000 2.505 90 S HA 0.493 4.999 4.470 0.060 0.000 0.276 90 S C 0.049 174.621 174.600 -0.048 0.000 1.274 90 S CA -0.501 57.652 58.200 -0.079 0.000 1.053 90 S CB 0.580 63.684 63.200 -0.159 0.000 0.919 90 S HN 0.201 nan 8.310 nan 0.000 0.490 91 R N 3.163 123.646 120.500 -0.028 0.000 2.637 91 R HA 0.276 4.652 4.340 0.060 0.000 0.291 91 R C -0.784 175.534 176.300 0.029 0.000 0.963 91 R CA -0.678 55.429 56.100 0.012 0.000 0.901 91 R CB 0.885 31.192 30.300 0.012 0.000 1.160 91 R HN 0.801 nan 8.270 nan 0.000 0.457 92 Y N 4.565 124.845 120.300 -0.033 0.000 2.457 92 Y HA 0.087 4.673 4.550 0.060 0.000 0.341 92 Y C -0.940 174.952 175.900 -0.014 0.000 1.240 92 Y CA -0.823 57.265 58.100 -0.020 0.000 1.437 92 Y CB 0.708 39.161 38.460 -0.012 0.000 1.328 92 Y HN 0.454 nan 8.280 nan 0.000 0.588 93 P HA -0.055 nan 4.420 nan 0.000 0.227 93 P C -0.954 176.045 177.300 -0.502 0.000 1.161 93 P CA 0.694 63.139 63.100 -1.092 0.000 0.788 93 P CB 0.036 31.279 31.700 -0.762 0.000 0.822 94 N N 0.719 119.270 118.700 -0.248 0.000 2.663 94 N HA 0.137 4.913 4.740 0.060 0.000 0.250 94 N C -0.349 175.108 175.510 -0.087 0.000 1.129 94 N CA -0.485 52.482 53.050 -0.139 0.000 0.995 94 N CB -1.044 37.388 38.487 -0.092 0.000 1.324 94 N HN 0.007 nan 8.380 nan 0.000 0.512 95 c N 1.367 119.935 118.600 -0.054 0.000 2.633 95 c HA 0.486 5.092 4.570 0.060 0.000 0.415 95 c C 1.058 175.112 174.090 -0.059 0.000 1.393 95 c CA -0.898 55.400 56.329 -0.052 0.000 1.700 95 c CB -1.578 41.001 42.510 0.115 0.000 2.541 95 c HN 0.756 nan 8.230 nan 0.000 0.603 96 A N 3.867 126.566 122.820 -0.202 0.000 2.304 96 A HA 0.764 5.120 4.320 0.060 0.000 0.314 96 A C -1.108 176.333 177.584 -0.239 0.000 1.187 96 A CA -0.348 51.626 52.037 -0.105 0.000 0.810 96 A CB 0.489 19.447 19.000 -0.071 0.000 1.183 96 A HN 0.806 nan 8.150 nan 0.000 0.487 97 Y N 0.616 120.931 120.300 0.025 0.000 2.509 97 Y HA 0.684 5.271 4.550 0.061 0.000 0.341 97 Y C 0.458 176.385 175.900 0.046 0.000 1.038 97 Y CA -0.779 57.344 58.100 0.038 0.000 1.089 97 Y CB 1.671 40.160 38.460 0.048 0.000 1.241 97 Y HN 0.692 nan 8.280 nan 0.000 0.468 98 R N 0.717 121.349 120.500 0.219 0.000 2.229 98 R HA 0.403 4.780 4.340 0.060 0.000 0.328 98 R C -1.034 175.372 176.300 0.176 0.000 1.009 98 R CA -0.505 55.684 56.100 0.149 0.000 0.864 98 R CB 0.586 30.947 30.300 0.101 0.000 1.085 98 R HN 0.616 nan 8.270 nan 0.000 0.453 99 T N 2.688 117.336 114.554 0.157 0.000 2.728 99 T HA 0.243 4.629 4.350 0.060 0.000 0.296 99 T C -0.485 174.285 174.700 0.117 0.000 0.940 99 T CA 0.002 62.203 62.100 0.169 0.000 1.013 99 T CB 0.552 69.529 68.868 0.182 0.000 0.912 99 T HN 0.402 nan 8.240 nan 0.000 0.484 100 S N 6.078 121.848 115.700 0.117 0.000 2.653 100 S HA 0.454 4.960 4.470 0.060 0.000 0.272 100 S C -2.594 172.055 174.600 0.081 0.000 1.221 100 S CA -1.597 56.653 58.200 0.084 0.000 1.149 100 S CB 0.557 63.803 63.200 0.077 0.000 1.029 100 S HN 0.398 nan 8.310 nan 0.000 0.481 101 P HA 0.428 nan 4.420 nan 0.000 0.277 101 P C -0.975 176.372 177.300 0.078 0.000 1.240 101 P CA -0.326 62.818 63.100 0.074 0.000 0.798 101 P CB 1.061 32.774 31.700 0.023 0.000 0.979 102 K N 0.244 120.707 120.400 0.105 0.000 2.886 102 K HA 0.332 4.688 4.320 0.060 0.000 0.291 102 K C -1.619 175.050 176.600 0.116 0.000 1.057 102 K CA -0.760 55.587 56.287 0.099 0.000 0.797 102 K CB 0.778 33.324 32.500 0.076 0.000 1.490 102 K HN 0.393 nan 8.250 nan 0.000 0.365 103 E N 1.178 121.426 120.200 0.080 0.000 2.165 103 E HA 0.483 4.869 4.350 0.060 0.000 0.266 103 E C -0.755 175.853 176.600 0.014 0.000 0.889 103 E CA -1.056 55.356 56.400 0.020 0.000 0.756 103 E CB 1.868 31.557 29.700 -0.019 0.000 1.131 103 E HN 0.277 nan 8.360 nan 0.000 0.411 104 R N 1.211 121.709 120.500 -0.002 0.000 2.799 104 R HA 0.383 4.759 4.340 0.060 0.000 0.270 104 R C -0.622 175.666 176.300 -0.019 0.000 1.010 104 R CA -0.832 55.298 56.100 0.050 0.000 0.916 104 R CB 1.340 31.703 30.300 0.105 0.000 1.228 104 R HN 0.601 nan 8.270 nan 0.000 0.469 105 H N 2.007 121.088 119.070 0.019 0.000 2.610 105 H HA 0.325 4.909 4.556 0.047 0.000 0.336 105 H C 0.361 175.696 175.328 0.011 0.000 1.087 105 H CA -0.172 55.880 56.048 0.007 0.000 1.405 105 H CB 1.443 31.203 29.762 -0.003 0.000 1.460 105 H HN 0.424 nan 8.280 nan 0.000 0.538 106 I N 0.771 121.384 120.570 0.072 0.000 2.498 106 I HA 0.461 4.667 4.170 0.060 0.000 0.301 106 I C -0.561 175.475 176.117 -0.135 0.000 0.984 106 I CA -0.842 60.453 61.300 -0.009 0.000 1.204 106 I CB 1.258 39.303 38.000 0.076 0.000 1.362 106 I HN 0.318 nan 8.210 nan 0.000 0.471 107 I N 6.245 126.621 120.570 -0.323 0.000 2.378 107 I HA 0.499 4.705 4.170 0.060 0.000 0.291 107 I C -0.422 175.434 176.117 -0.435 0.000 0.992 107 I CA -0.818 60.310 61.300 -0.286 0.000 1.154 107 I CB 1.917 39.787 38.000 -0.216 0.000 1.315 107 I HN 0.561 nan 8.210 nan 0.000 0.448 108 V N 2.885 122.641 119.914 -0.263 0.000 2.789 108 V HA 0.894 5.050 4.120 0.060 0.000 0.311 108 V C -0.105 175.898 176.094 -0.152 0.000 1.073 108 V CA -0.861 61.292 62.300 -0.245 0.000 0.921 108 V CB 1.515 33.185 31.823 -0.256 0.000 1.009 108 V HN 0.759 nan 8.190 nan 0.000 0.426 109 A N 2.723 125.472 122.820 -0.119 0.000 2.363 109 A HA 0.721 5.077 4.320 0.060 0.000 0.270 109 A C 0.077 177.535 177.584 -0.210 0.000 1.121 109 A CA -0.213 51.779 52.037 -0.075 0.000 0.800 109 A CB 0.280 19.313 19.000 0.054 0.000 1.052 109 A HN 1.172 nan 8.150 nan 0.000 0.493 110 c N 1.106 119.555 118.600 -0.251 0.000 2.529 110 c HA 0.981 5.587 4.570 0.060 0.000 0.329 110 c C 0.806 174.578 174.090 -0.530 0.000 1.194 110 c CA 0.183 56.142 56.329 -0.615 0.000 1.779 110 c CB 1.187 43.003 42.510 -1.156 0.000 2.322 110 c HN 1.252 nan 8.230 nan 0.000 0.500 111 G N 0.109 108.642 108.800 -0.445 0.000 2.623 111 G HA2 0.722 4.718 3.960 0.060 0.000 0.290 111 G HA3 0.722 4.718 3.960 0.060 0.000 0.290 111 G C -0.373 174.540 174.900 0.022 0.000 1.437 111 G CA 0.560 45.612 45.100 -0.080 0.000 0.798 111 G HN 1.790 nan 8.290 nan 0.000 0.488 112 G N -0.665 108.201 108.800 0.111 0.000 2.697 112 G HA2 0.380 4.376 3.960 0.060 0.000 0.240 112 G HA3 0.380 4.376 3.960 0.060 0.000 0.240 112 G C 0.167 175.149 174.900 0.137 0.000 1.346 112 G CA 0.639 45.793 45.100 0.090 0.000 0.887 112 G HN 2.396 nan 8.290 nan 0.000 0.569 113 S N 0.288 116.042 115.700 0.089 0.000 2.619 113 S HA 0.758 5.264 4.470 0.060 0.000 0.280 113 S C -1.722 172.919 174.600 0.067 0.000 1.150 113 S CA -0.201 58.056 58.200 0.096 0.000 0.978 113 S CB 2.097 65.339 63.200 0.070 0.000 1.041 113 S HN 1.165 nan 8.310 nan 0.000 0.485 114 P HA 0.143 nan 4.420 nan 0.000 0.270 114 P C -1.087 176.314 177.300 0.169 0.000 1.223 114 P CA -0.359 62.819 63.100 0.130 0.000 0.785 114 P CB 0.192 31.964 31.700 0.119 0.000 0.923 115 Y N 1.794 122.128 120.300 0.058 0.000 2.637 115 Y HA 0.268 4.848 4.550 0.050 0.000 0.350 115 Y C 0.523 176.332 175.900 -0.151 0.000 1.069 115 Y CA -0.250 57.811 58.100 -0.064 0.000 1.397 115 Y CB -0.492 37.910 38.460 -0.097 0.000 1.163 115 Y HN 0.223 nan 8.280 nan 0.000 0.527 116 V N 3.745 123.482 119.914 -0.295 0.000 3.084 116 V HA 0.760 4.916 4.120 0.060 0.000 0.311 116 V C -2.955 172.827 176.094 -0.519 0.000 1.311 116 V CA -3.240 58.855 62.300 -0.342 0.000 1.062 116 V CB 1.915 33.638 31.823 -0.167 0.000 1.113 116 V HN 0.391 nan 8.190 nan 0.000 0.468 117 P HA 0.466 nan 4.420 nan 0.000 0.284 117 P C 0.308 177.107 177.300 -0.836 0.000 1.253 117 P CA 0.069 62.637 63.100 -0.887 0.000 0.800 117 P CB 1.370 32.237 31.700 -1.389 0.000 0.961 118 V N -0.856 118.677 119.914 -0.636 0.000 3.539 118 V HA 0.364 4.520 4.120 0.060 0.000 0.262 118 V C 0.068 175.873 176.094 -0.481 0.000 1.381 118 V CA 0.642 62.661 62.300 -0.469 0.000 1.060 118 V CB -0.448 31.103 31.823 -0.453 0.000 0.842 118 V HN 0.446 nan 8.190 nan 0.000 0.445 119 H N -0.223 118.886 119.070 0.065 0.000 2.974 119 H HA 0.475 5.067 4.556 0.060 0.000 0.366 119 H C -1.883 173.574 175.328 0.215 0.000 1.155 119 H CA -0.851 55.340 56.048 0.237 0.000 1.186 119 H CB 2.338 32.160 29.762 0.099 0.000 1.799 119 H HN 0.248 nan 8.280 nan 0.000 0.541 120 F N 2.108 122.178 119.950 0.199 0.000 2.404 120 F HA 0.130 4.694 4.527 0.063 0.000 0.358 120 F C 0.867 176.647 175.800 -0.033 0.000 1.120 120 F CA -0.208 57.743 58.000 -0.081 0.000 1.144 120 F CB 0.653 39.116 39.000 -0.895 0.000 1.133 120 F HN 0.580 nan 8.300 nan 0.000 0.495 121 D N 3.622 123.827 120.400 -0.325 0.000 2.338 121 D HA 0.420 5.096 4.640 0.060 0.000 0.224 121 D C -0.004 176.207 176.300 -0.148 0.000 0.967 121 D CA 1.113 55.013 54.000 -0.166 0.000 0.896 121 D CB 0.474 41.171 40.800 -0.171 0.000 1.028 121 D HN 0.658 nan 8.370 nan 0.000 0.493 122 A N -1.228 121.373 122.820 -0.365 0.000 2.428 122 A HA 0.568 4.924 4.320 0.060 0.000 0.304 122 A C -1.415 176.115 177.584 -0.090 0.000 1.085 122 A CA -0.400 51.587 52.037 -0.083 0.000 0.605 122 A CB 0.682 19.658 19.000 -0.040 0.000 1.393 122 A HN -0.038 nan 8.150 nan 0.000 0.541 123 S N -1.275 114.477 115.700 0.087 0.000 2.549 123 S HA 0.798 5.304 4.470 0.060 0.000 0.280 123 S C -1.303 173.349 174.600 0.086 0.000 1.109 123 S CA 0.068 58.347 58.200 0.131 0.000 0.905 123 S CB 1.520 64.859 63.200 0.231 0.000 1.081 123 S HN 1.863 nan 8.310 nan 0.000 0.477 124 V N 1.853 121.829 119.914 0.103 0.000 3.049 124 V HA 0.810 4.966 4.120 0.060 0.000 0.309 124 V C -0.476 175.697 176.094 0.132 0.000 1.148 124 V CA -0.805 61.545 62.300 0.084 0.000 0.990 124 V CB 1.520 33.357 31.823 0.024 0.000 1.039 124 V HN 0.993 nan 8.190 nan 0.000 0.430 125 E N 0.000 120.244 120.200 0.073 0.000 2.725 125 E HA 0.000 4.386 4.350 0.060 0.000 0.291 125 E CA 0.000 56.446 56.400 0.076 0.000 0.976 125 E CB 0.000 29.799 29.700 0.165 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440