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 1tjn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRGLVIVGH GSQLNHYREV MELHRKRIEE SGAFDEVKIA FAARKRRPMP DATA SEQUENCE DEAIREMNCD IIYVVPLFIS YGLHVTEDLP DLLGFPRGRG IKEGEFEGKK DATA SEQUENCE VVICEPIGED YFVTYAILNS VFRIG 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 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 R N 2.417 122.953 120.500 0.060 0.000 2.296 2 R HA 0.422 5.263 4.340 0.835 0.000 0.323 2 R C -0.207 176.159 176.300 0.111 0.000 1.067 2 R CA -0.237 55.907 56.100 0.074 0.000 0.946 2 R CB 0.666 31.003 30.300 0.060 0.000 0.991 2 R HN 0.557 nan 8.270 nan 0.000 0.448 3 R N 0.752 121.348 120.500 0.159 0.000 2.294 3 R HA 0.408 5.249 4.340 0.835 0.000 0.319 3 R C 0.277 176.786 176.300 0.347 0.000 0.984 3 R CA -0.329 55.942 56.100 0.285 0.000 0.861 3 R CB 1.940 32.443 30.300 0.339 0.000 1.104 3 R HN 0.674 nan 8.270 nan 0.000 0.451 4 G N 1.966 110.943 108.800 0.294 0.000 2.432 4 G HA2 0.571 5.032 3.960 0.835 0.000 0.331 4 G HA3 0.571 5.032 3.960 0.835 0.000 0.331 4 G C -1.710 173.214 174.900 0.039 0.000 1.170 4 G CA -0.505 44.692 45.100 0.162 0.000 0.943 4 G HN 0.375 nan 8.290 nan 0.000 0.483 5 L N 1.841 122.937 121.223 -0.212 0.000 2.381 5 L HA 0.705 5.546 4.340 0.835 0.000 0.274 5 L C -0.906 175.812 176.870 -0.255 0.000 0.988 5 L CA -0.695 53.885 54.840 -0.434 0.000 0.824 5 L CB 2.216 43.660 42.059 -1.025 0.000 1.263 5 L HN 0.293 nan 8.230 nan 0.000 0.410 6 V N 6.619 126.412 119.914 -0.201 0.000 2.384 6 V HA 0.453 5.074 4.120 0.835 0.000 0.287 6 V C 0.117 176.099 176.094 -0.187 0.000 1.020 6 V CA -0.406 61.787 62.300 -0.178 0.000 0.850 6 V CB 1.466 33.193 31.823 -0.160 0.000 0.987 6 V HN 0.604 nan 8.190 nan 0.000 0.436 7 I N 5.455 125.906 120.570 -0.198 0.000 2.304 7 I HA 0.332 5.003 4.170 0.835 0.000 0.291 7 I C -0.319 175.668 176.117 -0.217 0.000 1.018 7 I CA -0.433 60.751 61.300 -0.193 0.000 1.260 7 I CB 1.445 39.330 38.000 -0.192 0.000 1.390 7 I HN 0.276 nan 8.210 nan 0.000 0.475 8 V N 6.142 125.970 119.914 -0.144 0.000 2.350 8 V HA 0.600 5.221 4.120 0.835 0.000 0.276 8 V C 0.687 176.779 176.094 -0.003 0.000 1.028 8 V CA -0.383 61.859 62.300 -0.097 0.000 0.860 8 V CB 1.135 32.950 31.823 -0.012 0.000 0.990 8 V HN 0.888 nan 8.190 nan 0.000 0.453 9 G N 2.389 111.144 108.800 -0.075 0.000 2.537 9 G HA2 0.675 5.136 3.960 0.835 0.000 0.323 9 G HA3 0.675 5.136 3.960 0.835 0.000 0.323 9 G C -1.518 173.479 174.900 0.161 0.000 1.207 9 G CA -0.493 44.619 45.100 0.021 0.000 0.976 9 G HN 0.758 nan 8.290 nan 0.000 0.487 10 H N -1.820 117.080 119.070 -0.284 0.000 3.212 10 H HA 0.470 5.527 4.556 0.834 0.000 0.306 10 H C -0.001 174.973 175.328 -0.590 0.000 1.198 10 H CA -0.064 55.788 56.048 -0.328 0.000 1.532 10 H CB 0.911 30.546 29.762 -0.212 0.000 2.133 10 H HN 1.249 nan 8.280 nan 0.000 0.395 11 G N 2.639 110.854 108.800 -0.975 0.000 3.977 11 G HA2 -0.102 4.359 3.960 0.835 0.000 0.224 11 G HA3 -0.102 4.359 3.960 0.835 0.000 0.224 11 G C 0.618 174.862 174.900 -1.094 0.000 0.978 11 G CA 0.236 44.717 45.100 -1.033 0.000 1.222 11 G HN 0.525 nan 8.290 nan 0.000 0.696 12 S N -0.376 114.908 115.700 -0.694 0.000 2.562 12 S HA 0.047 5.018 4.470 0.835 0.000 0.221 12 S C 2.155 176.642 174.600 -0.188 0.000 0.975 12 S CA 0.875 58.867 58.200 -0.346 0.000 0.918 12 S CB 0.042 63.259 63.200 0.030 0.000 0.772 12 S HN 0.368 nan 8.310 nan 0.000 0.531 13 Q N 0.702 120.370 119.800 -0.221 0.000 2.331 13 Q HA 0.176 5.017 4.340 0.835 0.000 0.203 13 Q C 0.365 176.289 176.000 -0.126 0.000 0.944 13 Q CA 0.247 55.965 55.803 -0.141 0.000 0.892 13 Q CB -0.218 28.448 28.738 -0.119 0.000 0.983 13 Q HN 0.526 nan 8.270 nan 0.000 0.482 14 L N 2.165 123.289 121.223 -0.165 0.000 2.490 14 L HA 0.027 4.868 4.340 0.835 0.000 0.274 14 L C 0.879 177.730 176.870 -0.032 0.000 1.201 14 L CA -0.152 54.629 54.840 -0.098 0.000 0.869 14 L CB -0.150 41.840 42.059 -0.114 0.000 1.123 14 L HN 0.166 nan 8.230 nan 0.000 0.484 15 N N 2.674 121.334 118.700 -0.066 0.000 2.293 15 N HA -0.138 5.103 4.740 0.835 0.000 0.253 15 N C 0.291 175.751 175.510 -0.083 0.000 1.248 15 N CA -0.070 52.866 53.050 -0.190 0.000 0.845 15 N CB 0.148 38.511 38.487 -0.208 0.000 1.073 15 N HN 0.700 nan 8.380 nan 0.000 0.464 16 H N 0.425 119.529 119.070 0.058 0.000 3.179 16 H HA -0.256 4.801 4.556 0.835 0.000 0.250 16 H C 0.362 175.741 175.328 0.084 0.000 1.142 16 H CA 1.118 57.197 56.048 0.053 0.000 1.165 16 H CB -1.865 27.912 29.762 0.026 0.000 1.253 16 H HN 0.719 nan 8.280 nan 0.000 0.325 17 Y N 1.642 121.976 120.300 0.057 0.000 2.133 17 Y HA -0.090 4.961 4.550 0.836 0.000 0.287 17 Y C 2.734 178.689 175.900 0.092 0.000 1.134 17 Y CA 2.266 60.398 58.100 0.054 0.000 1.133 17 Y CB -0.196 38.274 38.460 0.016 0.000 0.987 17 Y HN 0.124 nan 8.280 nan 0.000 0.502 18 R N 0.503 121.081 120.500 0.130 0.000 2.096 18 R HA -0.211 4.630 4.340 0.835 0.000 0.235 18 R C 2.346 178.660 176.300 0.024 0.000 1.127 18 R CA 1.803 57.969 56.100 0.110 0.000 0.968 18 R CB -0.354 30.064 30.300 0.198 0.000 0.861 18 R HN 0.562 nan 8.270 nan 0.000 0.440 19 E N -0.127 120.098 120.200 0.043 0.000 2.077 19 E HA -0.156 4.695 4.350 0.835 0.000 0.193 19 E C 1.823 178.401 176.600 -0.037 0.000 0.989 19 E CA 1.400 57.815 56.400 0.026 0.000 0.800 19 E CB 0.143 29.896 29.700 0.089 0.000 0.746 19 E HN 0.163 nan 8.360 nan 0.000 0.452 20 V N 1.031 120.912 119.914 -0.055 0.000 2.358 20 V HA -0.273 4.348 4.120 0.835 0.000 0.246 20 V C 2.482 178.507 176.094 -0.116 0.000 1.047 20 V CA 1.836 64.069 62.300 -0.112 0.000 1.035 20 V CB -0.422 31.363 31.823 -0.064 0.000 0.658 20 V HN 0.374 nan 8.190 nan 0.000 0.452 21 M N -0.313 119.203 119.600 -0.139 0.000 2.108 21 M HA -0.232 4.749 4.480 0.835 0.000 0.261 21 M C 2.259 178.518 176.300 -0.068 0.000 1.066 21 M CA 2.117 57.347 55.300 -0.118 0.000 1.107 21 M CB -0.337 32.107 32.600 -0.261 0.000 1.356 21 M HN 0.317 nan 8.290 nan 0.000 0.406 22 E N 0.555 120.713 120.200 -0.070 0.000 2.152 22 E HA -0.160 4.691 4.350 0.835 0.000 0.192 22 E C 1.657 178.212 176.600 -0.076 0.000 0.983 22 E CA 0.852 57.220 56.400 -0.053 0.000 0.818 22 E CB -0.252 29.434 29.700 -0.024 0.000 0.758 22 E HN 0.349 nan 8.360 nan 0.000 0.467 23 L N 0.513 121.654 121.223 -0.136 0.000 2.046 23 L HA -0.157 4.684 4.340 0.835 0.000 0.208 23 L C 2.053 178.785 176.870 -0.229 0.000 1.077 23 L CA 1.930 56.647 54.840 -0.205 0.000 0.747 23 L CB -0.655 41.228 42.059 -0.293 0.000 0.896 23 L HN 0.283 nan 8.230 nan 0.000 0.432 24 H N -0.612 118.410 119.070 -0.080 0.000 2.357 24 H HA -0.105 4.949 4.556 0.830 0.000 0.301 24 H C 2.357 177.640 175.328 -0.076 0.000 1.082 24 H CA 1.545 57.543 56.048 -0.083 0.000 1.342 24 H CB -0.123 29.575 29.762 -0.106 0.000 1.389 24 H HN 0.365 nan 8.280 nan 0.000 0.511 25 R N 1.454 121.967 120.500 0.022 0.000 2.073 25 R HA -0.138 4.703 4.340 0.835 0.000 0.234 25 R C 2.367 178.661 176.300 -0.010 0.000 1.134 25 R CA 1.619 57.710 56.100 -0.016 0.000 0.952 25 R CB -0.032 30.244 30.300 -0.040 0.000 0.850 25 R HN 0.224 nan 8.270 nan 0.000 0.433 26 K N 0.358 120.744 120.400 -0.023 0.000 2.026 26 K HA -0.179 4.642 4.320 0.835 0.000 0.208 26 K C 2.205 178.797 176.600 -0.013 0.000 1.048 26 K CA 1.598 57.872 56.287 -0.021 0.000 0.929 26 K CB -0.052 32.426 32.500 -0.037 0.000 0.713 26 K HN 0.133 nan 8.250 nan 0.000 0.439 27 R N 0.332 120.820 120.500 -0.020 0.000 2.083 27 R HA -0.105 4.736 4.340 0.835 0.000 0.237 27 R C 2.418 178.728 176.300 0.016 0.000 1.137 27 R CA 1.964 58.059 56.100 -0.009 0.000 0.951 27 R CB -0.396 29.896 30.300 -0.012 0.000 0.851 27 R HN 0.297 nan 8.270 nan 0.000 0.434 28 I N 0.349 120.940 120.570 0.035 0.000 2.315 28 I HA -0.230 4.441 4.170 0.835 0.000 0.248 28 I C 2.603 178.769 176.117 0.082 0.000 1.117 28 I CA 1.131 62.473 61.300 0.070 0.000 1.404 28 I CB -0.321 37.728 38.000 0.082 0.000 1.071 28 I HN 0.295 nan 8.210 nan 0.000 0.419 29 E N 1.541 121.773 120.200 0.053 0.000 2.038 29 E HA -0.271 4.580 4.350 0.835 0.000 0.195 29 E C 1.966 178.588 176.600 0.036 0.000 1.000 29 E CA 1.555 57.985 56.400 0.050 0.000 0.803 29 E CB -0.005 29.712 29.700 0.028 0.000 0.750 29 E HN 0.474 nan 8.360 nan 0.000 0.448 30 E N 0.050 120.262 120.200 0.020 0.000 2.204 30 E HA -0.157 4.694 4.350 0.835 0.000 0.195 30 E C 2.142 178.747 176.600 0.009 0.000 0.990 30 E CA 1.165 57.571 56.400 0.010 0.000 0.821 30 E CB -0.052 29.649 29.700 0.001 0.000 0.750 30 E HN 0.319 nan 8.360 nan 0.000 0.477 31 S N -0.596 115.113 115.700 0.014 0.000 2.489 31 S HA 0.035 5.006 4.470 0.835 0.000 0.228 31 S C 1.761 176.359 174.600 -0.003 0.000 0.995 31 S CA 0.655 58.858 58.200 0.004 0.000 0.934 31 S CB 0.141 63.345 63.200 0.007 0.000 0.771 31 S HN 0.370 nan 8.310 nan 0.000 0.522 32 G N 0.691 109.498 108.800 0.012 0.000 2.162 32 G HA2 -0.258 4.203 3.960 0.835 0.000 0.260 32 G HA3 -0.258 4.203 3.960 0.835 0.000 0.260 32 G C 0.986 175.865 174.900 -0.034 0.000 0.976 32 G CA 0.338 45.439 45.100 0.001 0.000 0.655 32 G HN 1.251 nan 8.290 nan 0.000 0.533 33 A N -1.094 121.699 122.820 -0.045 0.000 1.972 33 A HA 0.502 5.323 4.320 0.835 0.000 0.219 33 A C 0.840 178.134 177.584 -0.484 0.000 1.169 33 A CA 1.405 53.308 52.037 -0.224 0.000 0.635 33 A CB -0.101 18.802 19.000 -0.162 0.000 0.810 33 A HN 0.786 nan 8.150 nan 0.000 0.446 34 F N -1.771 118.176 119.950 -0.006 0.000 2.593 34 F HA 0.338 5.361 4.527 0.827 0.000 0.320 34 F C 0.692 176.503 175.800 0.017 0.000 1.060 34 F CA -0.963 57.045 58.000 0.013 0.000 0.940 34 F CB 1.312 40.324 39.000 0.020 0.000 1.268 34 F HN -0.023 nan 8.300 nan 0.000 0.475 35 D N 0.131 120.655 120.400 0.207 0.000 2.178 35 D HA -0.088 5.053 4.640 0.835 0.000 0.202 35 D C 0.119 176.487 176.300 0.114 0.000 0.974 35 D CA 1.482 55.556 54.000 0.124 0.000 0.841 35 D CB 0.484 41.344 40.800 0.100 0.000 0.953 35 D HN 0.505 nan 8.370 nan 0.000 0.478 36 E N -0.054 120.229 120.200 0.138 0.000 2.321 36 E HA 0.365 5.216 4.350 0.835 0.000 0.278 36 E C -1.703 174.926 176.600 0.048 0.000 0.902 36 E CA -0.444 56.002 56.400 0.078 0.000 0.758 36 E CB 2.956 32.689 29.700 0.055 0.000 1.213 36 E HN -0.284 nan 8.360 nan 0.000 0.426 37 V N 3.536 123.455 119.914 0.009 0.000 2.531 37 V HA 0.497 5.118 4.120 0.835 0.000 0.301 37 V C -0.414 175.645 176.094 -0.058 0.000 1.034 37 V CA -0.790 61.477 62.300 -0.054 0.000 0.865 37 V CB 1.816 33.612 31.823 -0.045 0.000 0.995 37 V HN 0.550 nan 8.190 nan 0.000 0.424 38 K N 3.893 124.239 120.400 -0.091 0.000 2.385 38 K HA 0.736 5.557 4.320 0.835 0.000 0.248 38 K C -0.943 175.576 176.600 -0.136 0.000 0.955 38 K CA -0.850 55.384 56.287 -0.088 0.000 0.816 38 K CB 2.966 35.423 32.500 -0.072 0.000 1.250 38 K HN 0.774 nan 8.250 nan 0.000 0.434 39 I N -1.264 119.217 120.570 -0.150 0.000 2.525 39 I HA 0.819 5.490 4.170 0.835 0.000 0.301 39 I C -0.569 175.344 176.117 -0.340 0.000 0.992 39 I CA -0.398 60.743 61.300 -0.264 0.000 1.162 39 I CB 1.973 39.808 38.000 -0.276 0.000 1.332 39 I HN 0.611 nan 8.210 nan 0.000 0.458 40 A N 4.406 126.908 122.820 -0.529 0.000 2.583 40 A HA 0.895 5.716 4.320 0.835 0.000 0.289 40 A C -1.660 175.465 177.584 -0.764 0.000 1.151 40 A CA -0.595 51.159 52.037 -0.470 0.000 0.695 40 A CB 1.350 20.233 19.000 -0.195 0.000 1.290 40 A HN 0.675 nan 8.150 nan 0.000 0.419 41 F N -0.277 119.688 119.950 0.025 0.000 2.569 41 F HA 0.670 5.699 4.527 0.837 0.000 0.312 41 F C 0.716 176.536 175.800 0.033 0.000 1.109 41 F CA -0.181 57.853 58.000 0.057 0.000 0.919 41 F CB 2.053 41.092 39.000 0.066 0.000 1.211 41 F HN 0.847 nan 8.300 nan 0.000 0.446 42 A N 1.980 124.938 122.820 0.229 0.000 2.310 42 A HA 0.783 5.604 4.320 0.835 0.000 0.260 42 A C 0.666 178.233 177.584 -0.029 0.000 1.112 42 A CA 0.302 52.414 52.037 0.126 0.000 0.804 42 A CB -0.152 19.006 19.000 0.262 0.000 1.081 42 A HN 2.137 nan 8.150 nan 0.000 0.499 43 A N -0.633 122.156 122.820 -0.052 0.000 6.226 43 A HA -0.137 4.684 4.320 0.835 0.000 0.254 43 A C 0.445 178.000 177.584 -0.049 0.000 2.160 43 A CA 1.117 53.088 52.037 -0.110 0.000 0.705 43 A CB -1.163 17.644 19.000 -0.322 0.000 1.036 43 A HN 1.067 nan 8.150 nan 0.000 0.366 44 R N 0.165 120.643 120.500 -0.036 0.000 2.308 44 R HA 0.390 5.231 4.340 0.835 0.000 0.305 44 R C 0.389 176.684 176.300 -0.009 0.000 1.053 44 R CA 0.209 56.303 56.100 -0.010 0.000 0.957 44 R CB 0.570 30.870 30.300 -0.000 0.000 1.022 44 R HN 0.861 nan 8.270 nan 0.000 0.461 45 K N 1.866 122.263 120.400 -0.005 0.000 3.730 45 K HA -0.223 4.598 4.320 0.835 0.000 0.276 45 K C -1.065 175.509 176.600 -0.044 0.000 0.904 45 K CA 0.711 56.989 56.287 -0.014 0.000 0.741 45 K CB -0.308 32.185 32.500 -0.012 0.000 1.542 45 K HN 0.394 nan 8.250 nan 0.000 0.446 46 R N 2.290 122.760 120.500 -0.050 0.000 2.502 46 R HA 0.353 5.194 4.340 0.835 0.000 0.298 46 R C -0.692 175.599 176.300 -0.015 0.000 1.018 46 R CA -0.701 55.304 56.100 -0.159 0.000 0.899 46 R CB 1.091 31.159 30.300 -0.386 0.000 1.181 46 R HN 0.329 nan 8.270 nan 0.000 0.444 47 R N 3.255 123.759 120.500 0.006 0.000 2.486 47 R HA 0.470 5.311 4.340 0.835 0.000 0.286 47 R C -1.992 174.480 176.300 0.287 0.000 0.999 47 R CA -1.675 54.505 56.100 0.133 0.000 0.993 47 R CB 1.354 31.695 30.300 0.069 0.000 1.084 47 R HN 0.368 nan 8.270 nan 0.000 0.487 48 P HA 0.167 nan 4.420 nan 0.000 0.281 48 P C -0.615 176.788 177.300 0.171 0.000 1.249 48 P CA -0.368 62.824 63.100 0.154 0.000 0.810 48 P CB 0.886 32.635 31.700 0.081 0.000 1.008 49 M N 2.423 122.086 119.600 0.105 0.000 2.226 49 M HA 0.137 5.118 4.480 0.835 0.000 0.324 49 M C -1.323 174.971 176.300 -0.010 0.000 1.112 49 M CA -1.508 53.831 55.300 0.065 0.000 1.176 49 M CB 0.033 32.659 32.600 0.043 0.000 1.430 49 M HN 0.231 nan 8.290 nan 0.000 0.462 50 P HA -0.201 nan 4.420 nan 0.000 0.217 50 P C 0.542 177.708 177.300 -0.224 0.000 1.148 50 P CA 1.342 64.351 63.100 -0.152 0.000 0.828 50 P CB -0.179 31.410 31.700 -0.185 0.000 0.783 51 D N -0.093 120.172 120.400 -0.226 0.000 2.117 51 D HA -0.209 4.932 4.640 0.835 0.000 0.198 51 D C 1.892 178.189 176.300 -0.005 0.000 0.982 51 D CA 1.249 55.089 54.000 -0.266 0.000 0.828 51 D CB -1.164 39.591 40.800 -0.076 0.000 0.967 51 D HN 0.250 nan 8.370 nan 0.000 0.464 52 E N 0.974 121.190 120.200 0.025 0.000 2.058 52 E HA -0.194 4.657 4.350 0.835 0.000 0.194 52 E C 2.153 178.773 176.600 0.033 0.000 0.997 52 E CA 1.305 57.738 56.400 0.054 0.000 0.801 52 E CB -0.207 29.523 29.700 0.050 0.000 0.746 52 E HN 0.275 nan 8.360 nan 0.000 0.450 53 A N 1.100 123.915 122.820 -0.008 0.000 1.892 53 A HA -0.211 4.610 4.320 0.835 0.000 0.218 53 A C 2.195 179.768 177.584 -0.019 0.000 1.188 53 A CA 1.746 53.768 52.037 -0.025 0.000 0.631 53 A CB -0.730 18.230 19.000 -0.067 0.000 0.822 53 A HN 0.372 nan 8.150 nan 0.000 0.447 54 I N -1.104 119.441 120.570 -0.042 0.000 2.252 54 I HA -0.237 4.434 4.170 0.835 0.000 0.245 54 I C 2.742 178.925 176.117 0.110 0.000 1.102 54 I CA 1.162 62.463 61.300 0.000 0.000 1.385 54 I CB -0.333 37.609 38.000 -0.097 0.000 1.064 54 I HN 0.281 nan 8.210 nan 0.000 0.414 55 R N 0.573 121.174 120.500 0.169 0.000 2.105 55 R HA -0.161 4.680 4.340 0.835 0.000 0.239 55 R C 1.959 178.312 176.300 0.089 0.000 1.135 55 R CA 1.132 57.330 56.100 0.164 0.000 0.967 55 R CB -0.286 30.114 30.300 0.167 0.000 0.861 55 R HN 0.352 nan 8.270 nan 0.000 0.442 56 E N 0.271 120.510 120.200 0.065 0.000 2.358 56 E HA 0.002 4.853 4.350 0.835 0.000 0.195 56 E C 0.530 177.152 176.600 0.037 0.000 1.010 56 E CA 0.494 56.920 56.400 0.044 0.000 0.856 56 E CB 0.112 29.833 29.700 0.034 0.000 0.795 56 E HN 0.329 nan 8.360 nan 0.000 0.504 57 M N 1.054 120.677 119.600 0.039 0.000 2.180 57 M HA 0.110 5.091 4.480 0.835 0.000 0.358 57 M C 0.323 176.647 176.300 0.040 0.000 1.233 57 M CA -0.152 55.168 55.300 0.033 0.000 1.114 57 M CB 0.586 33.199 32.600 0.022 0.000 1.594 57 M HN -0.325 nan 8.290 nan 0.000 0.467 58 N N 2.489 121.211 118.700 0.037 0.000 3.271 58 N HA 0.288 5.529 4.740 0.835 0.000 0.303 58 N C -1.782 173.754 175.510 0.043 0.000 1.415 58 N CA -0.066 53.007 53.050 0.038 0.000 1.159 58 N CB 0.052 38.558 38.487 0.032 0.000 1.432 58 N HN 0.525 nan 8.380 nan 0.000 0.521 59 C N -0.864 118.464 119.300 0.046 0.000 2.779 59 C HA 0.423 5.384 4.460 0.835 0.000 0.314 59 C C 1.310 176.328 174.990 0.046 0.000 1.231 59 C CA -0.854 58.196 59.018 0.053 0.000 1.652 59 C CB 2.127 29.906 27.740 0.065 0.000 2.198 59 C HN 0.488 nan 8.230 nan 0.000 0.483 60 D N 0.386 120.814 120.400 0.046 0.000 2.183 60 D HA 0.093 5.234 4.640 0.835 0.000 0.205 60 D C 0.180 176.493 176.300 0.022 0.000 0.962 60 D CA 1.204 55.225 54.000 0.036 0.000 0.849 60 D CB 0.529 41.351 40.800 0.037 0.000 0.978 60 D HN 0.522 nan 8.370 nan 0.000 0.488 61 I N 0.679 121.259 120.570 0.016 0.000 2.499 61 I HA 0.306 4.976 4.170 0.835 0.000 0.288 61 I C -1.529 174.535 176.117 -0.088 0.000 1.048 61 I CA -0.698 60.562 61.300 -0.066 0.000 1.062 61 I CB 1.828 39.770 38.000 -0.098 0.000 1.238 61 I HN -0.302 nan 8.210 nan 0.000 0.426 62 I N 7.543 128.013 120.570 -0.165 0.000 2.433 62 I HA 0.335 5.006 4.170 0.835 0.000 0.292 62 I C -1.286 174.666 176.117 -0.274 0.000 1.001 62 I CA -0.505 60.718 61.300 -0.127 0.000 1.119 62 I CB 1.566 39.528 38.000 -0.063 0.000 1.289 62 I HN 0.412 nan 8.210 nan 0.000 0.438 63 Y N 5.047 125.316 120.300 -0.050 0.000 2.328 63 Y HA 0.493 5.548 4.550 0.842 0.000 0.337 63 Y C -0.067 175.740 175.900 -0.156 0.000 1.008 63 Y CA -0.803 57.252 58.100 -0.074 0.000 1.129 63 Y CB 1.565 40.002 38.460 -0.039 0.000 1.185 63 Y HN 0.153 nan 8.280 nan 0.000 0.476 64 V N 5.172 125.067 119.914 -0.032 0.000 2.328 64 V HA 0.317 4.938 4.120 0.835 0.000 0.278 64 V C -0.489 175.557 176.094 -0.080 0.000 1.021 64 V CA -0.849 61.384 62.300 -0.112 0.000 0.838 64 V CB 1.075 32.777 31.823 -0.203 0.000 0.999 64 V HN 0.497 nan 8.190 nan 0.000 0.447 65 V N 8.073 127.932 119.914 -0.092 0.000 2.328 65 V HA 0.351 4.972 4.120 0.835 0.000 0.278 65 V C -2.356 173.705 176.094 -0.055 0.000 1.021 65 V CA -2.013 60.241 62.300 -0.076 0.000 0.838 65 V CB 1.796 33.562 31.823 -0.096 0.000 0.999 65 V HN 0.717 nan 8.190 nan 0.000 0.447 66 P HA 0.149 nan 4.420 nan 0.000 0.276 66 P C -0.232 177.170 177.300 0.170 0.000 1.264 66 P CA -0.329 62.842 63.100 0.119 0.000 0.769 66 P CB 0.654 32.345 31.700 -0.014 0.000 0.840 67 L N 5.497 126.799 121.223 0.132 0.000 2.437 67 L HA 0.330 5.171 4.340 0.835 0.000 0.243 67 L C -1.080 175.764 176.870 -0.043 0.000 1.346 67 L CA 0.130 54.965 54.840 -0.009 0.000 1.233 67 L CB -1.711 40.271 42.059 -0.128 0.000 1.436 67 L HN 0.157 nan 8.230 nan 0.000 0.416 68 F N 0.881 120.787 119.950 -0.073 0.000 2.508 68 F HA 0.356 5.382 4.527 0.832 0.000 0.325 68 F C 1.201 176.960 175.800 -0.068 0.000 1.090 68 F CA -0.958 57.006 58.000 -0.060 0.000 0.945 68 F CB 1.474 40.427 39.000 -0.078 0.000 1.156 68 F HN -0.027 nan 8.300 nan 0.000 0.463 69 I N 0.179 120.813 120.570 0.107 0.000 2.277 69 I HA -0.082 4.589 4.170 0.835 0.000 0.243 69 I C 1.447 177.623 176.117 0.098 0.000 1.094 69 I CA 0.828 62.169 61.300 0.067 0.000 1.393 69 I CB -1.075 36.946 38.000 0.035 0.000 1.078 69 I HN 0.542 nan 8.210 nan 0.000 0.417 70 S N 0.238 116.030 115.700 0.153 0.000 2.617 70 S HA 0.075 5.046 4.470 0.835 0.000 0.259 70 S C -0.282 174.420 174.600 0.171 0.000 1.301 70 S CA -0.061 58.242 58.200 0.171 0.000 0.984 70 S CB 0.917 64.233 63.200 0.192 0.000 0.954 70 S HN 0.269 nan 8.310 nan 0.000 0.572 71 Y N 0.301 120.633 120.300 0.053 0.000 2.555 71 Y HA 0.471 5.523 4.550 0.836 0.000 0.317 71 Y C 0.574 176.467 175.900 -0.011 0.000 0.928 71 Y CA -0.823 57.274 58.100 -0.004 0.000 1.116 71 Y CB 0.213 38.671 38.460 -0.004 0.000 1.169 71 Y HN 0.979 nan 8.280 nan 0.000 0.627 72 G N -0.026 108.884 108.800 0.184 0.000 2.641 72 G HA2 0.240 4.701 3.960 0.835 0.000 0.239 72 G HA3 0.240 4.701 3.960 0.835 0.000 0.239 72 G C 0.856 175.803 174.900 0.078 0.000 1.402 72 G CA -0.601 44.580 45.100 0.136 0.000 1.046 72 G HN 0.317 nan 8.290 nan 0.000 0.565 73 L N -0.970 120.278 121.223 0.041 0.000 2.191 73 L HA -0.064 4.777 4.340 0.835 0.000 0.212 73 L C 2.612 179.425 176.870 -0.095 0.000 1.103 73 L CA 0.992 55.810 54.840 -0.038 0.000 0.769 73 L CB -0.562 41.451 42.059 -0.076 0.000 0.908 73 L HN 0.512 nan 8.230 nan 0.000 0.438 74 H N -0.929 118.099 119.070 -0.070 0.000 2.353 74 H HA -0.166 4.892 4.556 0.836 0.000 0.298 74 H C 2.193 177.345 175.328 -0.293 0.000 1.103 74 H CA 1.835 57.794 56.048 -0.148 0.000 1.293 74 H CB -0.062 29.619 29.762 -0.134 0.000 1.372 74 H HN 0.070 nan 8.280 nan 0.000 0.501 75 V N -0.377 119.393 119.914 -0.241 0.000 2.426 75 V HA -0.139 4.482 4.120 0.835 0.000 0.242 75 V C 2.452 178.514 176.094 -0.054 0.000 1.036 75 V CA 1.784 63.931 62.300 -0.256 0.000 1.044 75 V CB -0.385 31.217 31.823 -0.369 0.000 0.688 75 V HN 0.665 nan 8.190 nan 0.000 0.462 76 T N -2.488 112.079 114.554 0.022 0.000 3.043 76 T HA 0.021 4.872 4.350 0.835 0.000 0.263 76 T C 1.315 176.021 174.700 0.011 0.000 1.094 76 T CA 1.317 63.445 62.100 0.046 0.000 1.127 76 T CB 0.142 69.036 68.868 0.043 0.000 0.905 76 T HN 0.595 nan 8.240 nan 0.000 0.490 77 E N 0.301 120.491 120.200 -0.017 0.000 3.100 77 E HA 0.070 4.921 4.350 0.835 0.000 0.191 77 E C 1.534 178.116 176.600 -0.030 0.000 1.097 77 E CA 0.158 56.547 56.400 -0.019 0.000 1.339 77 E CB 0.227 29.911 29.700 -0.027 0.000 1.330 77 E HN 0.198 nan 8.360 nan 0.000 0.511 78 D N 1.860 122.225 120.400 -0.059 0.000 2.103 78 D HA -0.183 4.958 4.640 0.835 0.000 0.190 78 D C 2.016 178.291 176.300 -0.040 0.000 0.997 78 D CA 1.016 54.983 54.000 -0.056 0.000 0.833 78 D CB -0.351 40.401 40.800 -0.079 0.000 0.961 78 D HN 0.005 nan 8.370 nan 0.000 0.447 79 L N 0.999 122.188 121.223 -0.056 0.000 1.989 79 L HA -0.085 4.756 4.340 0.835 0.000 0.211 79 L C -1.027 175.790 176.870 -0.087 0.000 1.071 79 L CA 2.001 56.791 54.840 -0.083 0.000 0.749 79 L CB -1.518 40.471 42.059 -0.117 0.000 0.890 79 L HN 0.004 nan 8.230 nan 0.000 0.431 80 P HA -0.121 nan 4.420 nan 0.000 0.215 80 P C 1.024 178.373 177.300 0.080 0.000 1.153 80 P CA 1.563 64.682 63.100 0.032 0.000 0.853 80 P CB -0.089 31.658 31.700 0.078 0.000 0.788 81 D N -0.763 119.664 120.400 0.046 0.000 2.104 81 D HA -0.153 4.988 4.640 0.835 0.000 0.194 81 D C 1.938 178.276 176.300 0.065 0.000 0.994 81 D CA 0.922 54.955 54.000 0.055 0.000 0.830 81 D CB -1.037 39.778 40.800 0.025 0.000 0.959 81 D HN 0.013 nan 8.370 nan 0.000 0.452 82 L N 0.122 121.359 121.223 0.023 0.000 2.042 82 L HA -0.121 4.720 4.340 0.835 0.000 0.210 82 L C 1.899 178.797 176.870 0.048 0.000 1.076 82 L CA 1.418 56.268 54.840 0.017 0.000 0.749 82 L CB -0.084 41.952 42.059 -0.039 0.000 0.893 82 L HN 0.069 nan 8.230 nan 0.000 0.432 83 L N -1.238 119.993 121.223 0.013 0.000 2.607 83 L HA 0.308 5.149 4.340 0.835 0.000 0.228 83 L C 1.272 178.445 176.870 0.504 0.000 1.123 83 L CA 0.388 55.270 54.840 0.070 0.000 0.890 83 L CB -0.571 41.302 42.059 -0.309 0.000 1.103 83 L HN 0.427 nan 8.230 nan 0.000 0.468 84 G N 0.474 109.487 108.800 0.355 0.000 2.246 84 G HA2 -0.294 4.167 3.960 0.835 0.000 0.273 84 G HA3 -0.294 4.167 3.960 0.835 0.000 0.273 84 G C -0.157 174.926 174.900 0.306 0.000 1.055 84 G CA -0.141 45.134 45.100 0.291 0.000 0.851 84 G HN 0.134 nan 8.290 nan 0.000 0.500 85 F N -0.049 119.930 119.950 0.048 0.000 2.450 85 F HA 0.623 5.652 4.527 0.836 0.000 0.328 85 F C -1.558 174.254 175.800 0.020 0.000 1.068 85 F CA -2.672 55.347 58.000 0.032 0.000 1.007 85 F CB 1.039 40.050 39.000 0.019 0.000 1.251 85 F HN -0.135 nan 8.300 nan 0.000 0.492 86 P HA 0.134 nan 4.420 nan 0.000 0.266 86 P C -0.625 176.738 177.300 0.106 0.000 1.195 86 P CA -0.009 63.143 63.100 0.087 0.000 0.768 86 P CB 0.443 32.175 31.700 0.054 0.000 0.838 87 R N 1.337 121.877 120.500 0.065 0.000 2.583 87 R HA 0.667 5.508 4.340 0.835 0.000 0.268 87 R C 0.680 177.005 176.300 0.041 0.000 1.101 87 R CA 0.091 56.221 56.100 0.050 0.000 1.180 87 R CB 0.060 30.378 30.300 0.028 0.000 1.128 87 R HN 0.790 nan 8.270 nan 0.000 0.568 88 G N 0.144 108.964 108.800 0.032 0.000 2.462 88 G HA2 -0.151 4.310 3.960 0.835 0.000 0.685 88 G HA3 -0.151 4.310 3.960 0.835 0.000 0.685 88 G C -1.040 173.879 174.900 0.032 0.000 1.295 88 G CA -0.991 44.116 45.100 0.012 0.000 0.941 88 G HN 0.473 nan 8.290 nan 0.000 0.554 89 R N -0.075 120.404 120.500 -0.035 0.000 2.577 89 R HA 0.619 5.460 4.340 0.835 0.000 0.269 89 R C 0.848 177.192 176.300 0.074 0.000 1.084 89 R CA 0.721 56.790 56.100 -0.050 0.000 1.163 89 R CB 0.807 30.863 30.300 -0.408 0.000 1.100 89 R HN 2.448 nan 8.270 nan 0.000 0.547 90 G N 0.808 109.737 108.800 0.213 0.000 2.603 90 G HA2 -0.158 4.303 3.960 0.835 0.000 0.686 90 G HA3 -0.158 4.303 3.960 0.835 0.000 0.686 90 G C -0.614 174.371 174.900 0.142 0.000 1.286 90 G CA -1.086 44.110 45.100 0.161 0.000 0.871 90 G HN 0.379 nan 8.290 nan 0.000 0.568 91 I N 0.612 121.253 120.570 0.118 0.000 2.618 91 I HA 0.255 4.926 4.170 0.835 0.000 0.284 91 I C 0.737 176.931 176.117 0.128 0.000 1.146 91 I CA 0.623 61.992 61.300 0.115 0.000 1.425 91 I CB 0.631 38.698 38.000 0.111 0.000 1.383 91 I HN 0.460 nan 8.210 nan 0.000 0.562 92 K N 5.773 126.269 120.400 0.160 0.000 2.426 92 K HA 0.473 5.294 4.320 0.835 0.000 0.254 92 K C -0.687 176.107 176.600 0.324 0.000 0.936 92 K CA -0.588 55.842 56.287 0.238 0.000 0.801 92 K CB 2.264 34.970 32.500 0.343 0.000 1.139 92 K HN 0.461 nan 8.250 nan 0.000 0.424 93 E N 0.908 121.242 120.200 0.223 0.000 2.222 93 E HA 0.690 5.540 4.350 0.835 0.000 0.272 93 E C -0.018 176.612 176.600 0.051 0.000 0.982 93 E CA -0.771 55.743 56.400 0.191 0.000 0.842 93 E CB 1.839 31.593 29.700 0.090 0.000 1.144 93 E HN 0.741 nan 8.360 nan 0.000 0.397 94 G N 1.316 110.147 108.800 0.052 0.000 2.336 94 G HA2 0.148 4.609 3.960 0.835 0.000 0.286 94 G HA3 0.148 4.609 3.960 0.835 0.000 0.286 94 G C -1.541 173.373 174.900 0.023 0.000 1.269 94 G CA -0.784 44.176 45.100 -0.233 0.000 0.873 94 G HN 0.419 nan 8.290 nan 0.000 0.494 95 E N -0.809 119.369 120.200 -0.038 0.000 2.266 95 E HA 0.548 5.399 4.350 0.835 0.000 0.268 95 E C -1.876 174.887 176.600 0.272 0.000 0.879 95 E CA -0.697 55.776 56.400 0.122 0.000 0.762 95 E CB 3.134 32.848 29.700 0.024 0.000 1.199 95 E HN 0.338 nan 8.360 nan 0.000 0.422 96 F N 1.891 121.941 119.950 0.167 0.000 2.460 96 F HA 0.201 5.230 4.527 0.836 0.000 0.341 96 F C -0.101 175.743 175.800 0.073 0.000 1.130 96 F CA -0.549 57.545 58.000 0.157 0.000 0.962 96 F CB 0.728 39.829 39.000 0.168 0.000 1.171 96 F HN 0.562 nan 8.300 nan 0.000 0.436 97 E N 4.467 124.364 120.200 -0.504 0.000 2.183 97 E HA -0.243 4.608 4.350 0.835 0.000 0.196 97 E C 1.127 177.638 176.600 -0.148 0.000 1.364 97 E CA 0.852 57.016 56.400 -0.392 0.000 0.700 97 E CB -1.321 28.031 29.700 -0.581 0.000 1.106 97 E HN 1.279 nan 8.360 nan 0.000 0.347 98 G N -0.072 108.682 108.800 -0.077 0.000 2.234 98 G HA2 -0.375 4.085 3.960 0.835 0.000 0.260 98 G HA3 -0.375 4.085 3.960 0.835 0.000 0.260 98 G C 0.274 175.180 174.900 0.011 0.000 0.987 98 G CA 0.770 45.853 45.100 -0.029 0.000 0.625 98 G HN 0.296 nan 8.290 nan 0.000 0.532 99 K N 0.377 120.805 120.400 0.046 0.000 2.138 99 K HA 0.513 5.334 4.320 0.835 0.000 0.263 99 K C 0.042 176.699 176.600 0.095 0.000 0.965 99 K CA -0.872 55.458 56.287 0.071 0.000 0.868 99 K CB 1.347 33.909 32.500 0.103 0.000 1.083 99 K HN 0.030 nan 8.250 nan 0.000 0.443 100 K N 1.813 122.248 120.400 0.057 0.000 2.368 100 K HA 0.170 4.991 4.320 0.835 0.000 0.282 100 K C -1.118 175.504 176.600 0.036 0.000 1.035 100 K CA -0.016 56.300 56.287 0.048 0.000 0.973 100 K CB 0.644 33.146 32.500 0.003 0.000 0.957 100 K HN 0.251 nan 8.250 nan 0.000 0.474 101 V N 4.591 124.570 119.914 0.107 0.000 2.733 101 V HA 0.397 5.018 4.120 0.835 0.000 0.306 101 V C -1.143 174.998 176.094 0.078 0.000 1.084 101 V CA -1.009 61.321 62.300 0.049 0.000 0.905 101 V CB 2.208 34.092 31.823 0.102 0.000 1.010 101 V HN 0.466 nan 8.190 nan 0.000 0.424 102 V N 5.651 125.493 119.914 -0.120 0.000 2.407 102 V HA 0.500 5.121 4.120 0.835 0.000 0.291 102 V C -0.155 175.905 176.094 -0.056 0.000 1.018 102 V CA -0.443 61.846 62.300 -0.018 0.000 0.842 102 V CB 1.756 33.563 31.823 -0.027 0.000 0.996 102 V HN 0.690 nan 8.190 nan 0.000 0.426 103 I N 4.240 124.762 120.570 -0.080 0.000 2.337 103 I HA 0.283 4.954 4.170 0.835 0.000 0.291 103 I C 0.339 176.458 176.117 0.004 0.000 1.046 103 I CA 0.056 61.283 61.300 -0.121 0.000 1.324 103 I CB 0.688 38.551 38.000 -0.229 0.000 1.409 103 I HN 0.563 nan 8.210 nan 0.000 0.494 104 C N 4.900 124.206 119.300 0.010 0.000 2.345 104 C HA 0.262 5.223 4.460 0.835 0.000 0.369 104 C C 0.831 175.816 174.990 -0.009 0.000 1.273 104 C CA -0.672 58.371 59.018 0.041 0.000 2.310 104 C CB 0.477 28.249 27.740 0.054 0.000 2.219 104 C HN 0.661 nan 8.230 nan 0.000 0.587 105 E N 1.917 122.116 120.200 -0.002 0.000 2.373 105 E HA 0.202 5.053 4.350 0.835 0.000 0.263 105 E C -2.086 174.413 176.600 -0.168 0.000 1.073 105 E CA -0.819 55.536 56.400 -0.074 0.000 0.894 105 E CB 0.245 29.956 29.700 0.018 0.000 1.008 105 E HN 0.466 nan 8.360 nan 0.000 0.420 106 P HA -0.065 nan 4.420 nan 0.000 0.269 106 P C 0.652 177.866 177.300 -0.143 0.000 1.217 106 P CA 0.401 63.344 63.100 -0.263 0.000 0.783 106 P CB 0.387 31.819 31.700 -0.447 0.000 0.898 107 I N -1.495 119.037 120.570 -0.063 0.000 3.111 107 I HA 0.041 4.712 4.170 0.835 0.000 0.272 107 I C 2.022 178.125 176.117 -0.024 0.000 1.268 107 I CA 0.978 62.258 61.300 -0.034 0.000 1.467 107 I CB -1.081 36.897 38.000 -0.036 0.000 1.087 107 I HN 0.302 nan 8.210 nan 0.000 0.467 108 G N 1.912 110.695 108.800 -0.029 0.000 2.574 108 G HA2 -0.293 4.168 3.960 0.835 0.000 0.220 108 G HA3 -0.293 4.168 3.960 0.835 0.000 0.220 108 G C 1.426 176.318 174.900 -0.014 0.000 1.173 108 G CA 1.271 46.368 45.100 -0.005 0.000 0.772 108 G HN 0.647 nan 8.290 nan 0.000 0.585 109 E N 0.484 120.666 120.200 -0.029 0.000 2.489 109 E HA 0.063 4.914 4.350 0.835 0.000 0.193 109 E C 0.214 176.702 176.600 -0.186 0.000 1.057 109 E CA -0.401 55.952 56.400 -0.078 0.000 0.866 109 E CB 0.226 29.898 29.700 -0.047 0.000 0.916 109 E HN 0.363 nan 8.360 nan 0.000 0.500 110 D N -0.312 120.021 120.400 -0.112 0.000 2.424 110 D HA -0.077 5.064 4.640 0.835 0.000 0.244 110 D C 0.427 176.666 176.300 -0.101 0.000 1.134 110 D CA 0.138 54.071 54.000 -0.111 0.000 0.881 110 D CB 0.638 41.477 40.800 0.065 0.000 1.191 110 D HN 0.061 nan 8.370 nan 0.000 0.445 111 Y N 2.696 123.001 120.300 0.008 0.000 2.315 111 Y HA -0.206 4.832 4.550 0.812 0.000 0.288 111 Y C 1.914 177.855 175.900 0.069 0.000 1.154 111 Y CA 0.641 58.737 58.100 -0.006 0.000 1.229 111 Y CB -0.387 38.031 38.460 -0.069 0.000 0.980 111 Y HN 0.444 nan 8.280 nan 0.000 0.540 112 F N -1.209 118.891 119.950 0.250 0.000 2.216 112 F HA -0.188 4.282 4.527 -0.094 0.000 0.300 112 F C 2.272 178.154 175.800 0.138 0.000 1.085 112 F CA 0.809 58.925 58.000 0.193 0.000 1.326 112 F CB -1.040 38.022 39.000 0.103 0.000 1.027 112 F HN -0.166 nan 8.300 nan 0.000 0.497 113 V N -0.664 119.394 119.914 0.241 0.000 2.358 113 V HA -0.284 4.337 4.120 0.835 0.000 0.246 113 V C 2.245 178.392 176.094 0.088 0.000 1.047 113 V CA 2.304 64.679 62.300 0.125 0.000 1.035 113 V CB -1.189 30.667 31.823 0.056 0.000 0.658 113 V HN 0.345 nan 8.190 nan 0.000 0.452 114 T N -0.779 113.816 114.554 0.068 0.000 2.665 114 T HA -0.263 4.588 4.350 0.835 0.000 0.268 114 T C 1.815 176.461 174.700 -0.090 0.000 1.035 114 T CA 2.160 64.240 62.100 -0.032 0.000 1.151 114 T CB -0.441 68.400 68.868 -0.045 0.000 0.862 114 T HN 0.452 nan 8.240 nan 0.000 0.438 115 Y N 1.234 121.588 120.300 0.089 0.000 2.314 115 Y HA 0.148 5.282 4.550 0.972 0.000 0.293 115 Y C 2.659 178.603 175.900 0.073 0.000 1.129 115 Y CA 0.323 58.478 58.100 0.091 0.000 1.201 115 Y CB -0.675 37.873 38.460 0.147 0.000 0.999 115 Y HN 0.209 nan 8.280 nan 0.000 0.541 116 A N 0.015 122.963 122.820 0.214 0.000 1.933 116 A HA -0.167 4.653 4.320 0.835 0.000 0.218 116 A C 2.201 179.805 177.584 0.034 0.000 1.175 116 A CA 1.685 53.796 52.037 0.123 0.000 0.628 116 A CB -0.965 18.098 19.000 0.105 0.000 0.814 116 A HN 0.470 nan 8.150 nan 0.000 0.444 117 I N -0.368 120.196 120.570 -0.010 0.000 2.179 117 I HA -0.259 4.412 4.170 0.835 0.000 0.242 117 I C 2.373 178.391 176.117 -0.167 0.000 1.088 117 I CA 1.134 62.390 61.300 -0.074 0.000 1.357 117 I CB -0.340 37.612 38.000 -0.081 0.000 1.051 117 I HN 0.286 nan 8.210 nan 0.000 0.409 118 L N 0.355 121.435 121.223 -0.239 0.000 2.042 118 L HA -0.251 4.590 4.340 0.835 0.000 0.210 118 L C 2.235 178.792 176.870 -0.521 0.000 1.076 118 L CA 1.561 56.086 54.840 -0.525 0.000 0.749 118 L CB -0.731 41.032 42.059 -0.493 0.000 0.893 118 L HN 0.329 nan 8.230 nan 0.000 0.432 119 N N -0.719 117.911 118.700 -0.116 0.000 2.396 119 N HA -0.163 5.078 4.740 0.835 0.000 0.180 119 N C 1.965 177.482 175.510 0.012 0.000 1.028 119 N CA 0.992 54.066 53.050 0.040 0.000 0.893 119 N CB 0.062 38.631 38.487 0.137 0.000 0.967 119 N HN 0.095 nan 8.380 nan 0.000 0.440 120 S N -1.244 114.430 115.700 -0.042 0.000 2.399 120 S HA -0.042 4.929 4.470 0.835 0.000 0.231 120 S C 1.672 176.256 174.600 -0.027 0.000 1.022 120 S CA 1.126 59.312 58.200 -0.025 0.000 0.983 120 S CB -0.158 63.020 63.200 -0.036 0.000 0.803 120 S HN 0.166 nan 8.310 nan 0.000 0.480 121 V N 0.813 120.670 119.914 -0.095 0.000 2.331 121 V HA 0.052 4.673 4.120 0.835 0.000 0.242 121 V C 2.086 178.265 176.094 0.143 0.000 1.034 121 V CA 1.241 63.517 62.300 -0.039 0.000 1.027 121 V CB -0.779 30.951 31.823 -0.154 0.000 0.667 121 V HN 0.433 nan 8.190 nan 0.000 0.457 122 F N 0.587 120.561 119.950 0.041 0.000 2.186 122 F HA 0.084 5.100 4.527 0.816 0.000 0.299 122 F C 1.675 177.498 175.800 0.038 0.000 1.090 122 F CA 0.357 58.383 58.000 0.044 0.000 1.307 122 F CB -0.954 38.084 39.000 0.064 0.000 1.019 122 F HN 0.161 nan 8.300 nan 0.000 0.489 123 R N 0.080 120.715 120.500 0.225 0.000 3.416 123 R HA -0.211 4.630 4.340 0.835 0.000 0.263 123 R C -0.548 175.823 176.300 0.118 0.000 1.053 123 R CA 0.165 56.344 56.100 0.132 0.000 0.705 123 R CB -2.526 27.829 30.300 0.091 0.000 1.124 123 R HN 0.231 nan 8.270 nan 0.000 0.444 124 I N 1.137 121.796 120.570 0.148 0.000 2.347 124 I HA 0.308 4.979 4.170 0.835 0.000 0.294 124 I C 1.222 177.385 176.117 0.076 0.000 1.090 124 I CA 0.788 62.149 61.300 0.102 0.000 1.314 124 I CB 0.943 39.013 38.000 0.117 0.000 1.423 124 I HN 0.510 nan 8.210 nan 0.000 0.503 125 G N 0.000 108.830 108.800 0.051 0.000 5.446 125 G HA2 0.000 4.461 3.960 0.835 0.000 0.244 125 G HA3 0.000 4.461 3.960 0.835 0.000 0.244 125 G CA 0.000 45.122 45.100 0.036 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925