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 2xwq_1_B 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 R N 1.740 122.273 120.500 0.055 0.000 2.215 2 R HA 0.626 4.968 4.340 0.004 0.000 0.336 2 R C -1.179 175.188 176.300 0.110 0.000 0.996 2 R CA -0.580 55.564 56.100 0.073 0.000 0.847 2 R CB 1.353 31.691 30.300 0.062 0.000 1.127 2 R HN 0.648 nan 8.270 nan 0.000 0.465 3 R N 0.478 121.077 120.500 0.165 0.000 2.494 3 R HA 0.436 4.778 4.340 0.004 0.000 0.305 3 R C 0.055 176.592 176.300 0.395 0.000 0.959 3 R CA -0.372 55.904 56.100 0.293 0.000 0.864 3 R CB 2.181 32.692 30.300 0.353 0.000 1.159 3 R HN 0.683 nan 8.270 nan 0.000 0.446 4 G N 1.916 110.903 108.800 0.312 0.000 2.400 4 G HA2 0.560 4.522 3.960 0.004 0.000 0.333 4 G HA3 0.560 4.522 3.960 0.004 0.000 0.333 4 G C -1.610 173.321 174.900 0.052 0.000 1.143 4 G CA -0.428 44.778 45.100 0.177 0.000 0.914 4 G HN 0.366 nan 8.290 nan 0.000 0.480 5 L N 1.944 123.037 121.223 -0.216 0.000 2.362 5 L HA 0.682 5.024 4.340 0.004 0.000 0.275 5 L C -0.718 176.018 176.870 -0.223 0.000 0.998 5 L CA -0.675 53.922 54.840 -0.405 0.000 0.820 5 L CB 2.284 43.800 42.059 -0.905 0.000 1.270 5 L HN 0.289 nan 8.230 nan 0.000 0.415 6 V N 6.389 126.196 119.914 -0.178 0.000 2.409 6 V HA 0.452 4.574 4.120 0.004 0.000 0.291 6 V C 0.061 176.059 176.094 -0.160 0.000 1.020 6 V CA -0.489 61.719 62.300 -0.152 0.000 0.848 6 V CB 1.511 33.251 31.823 -0.140 0.000 0.990 6 V HN 0.578 nan 8.190 nan 0.000 0.430 7 I N 5.293 125.765 120.570 -0.164 0.000 2.325 7 I HA 0.343 4.515 4.170 0.004 0.000 0.291 7 I C -0.324 175.681 176.117 -0.186 0.000 1.019 7 I CA -0.316 60.886 61.300 -0.164 0.000 1.302 7 I CB 1.364 39.266 38.000 -0.162 0.000 1.401 7 I HN 0.278 nan 8.210 nan 0.000 0.485 8 V N 6.185 126.024 119.914 -0.125 0.000 2.357 8 V HA 0.631 4.753 4.120 0.004 0.000 0.284 8 V C 0.638 176.723 176.094 -0.015 0.000 1.018 8 V CA -0.388 61.854 62.300 -0.096 0.000 0.841 8 V CB 1.147 32.973 31.823 0.004 0.000 0.991 8 V HN 0.908 nan 8.190 nan 0.000 0.437 9 G N 1.402 110.064 108.800 -0.230 0.000 2.753 9 G HA2 0.387 4.349 3.960 0.004 0.000 0.285 9 G HA3 0.387 4.349 3.960 0.004 0.000 0.285 9 G C 0.262 175.093 174.900 -0.115 0.000 1.344 9 G CA -0.204 44.771 45.100 -0.209 0.000 1.050 9 G HN 0.801 nan 8.290 nan 0.000 0.532 10 H N -1.313 117.458 119.070 -0.498 0.000 2.451 10 H HA 0.368 4.926 4.556 0.004 0.000 0.294 10 H C 1.481 176.612 175.328 -0.327 0.000 1.028 10 H CA 1.495 57.325 56.048 -0.364 0.000 1.349 10 H CB 0.006 29.426 29.762 -0.571 0.000 1.444 10 H HN 1.165 nan 8.280 nan 0.000 0.538 11 G N -0.060 108.305 108.800 -0.725 0.000 2.828 11 G HA2 -0.079 3.884 3.960 0.004 0.000 0.463 11 G HA3 -0.079 3.884 3.960 0.004 0.000 0.463 11 G C -0.619 174.060 174.900 -0.367 0.000 1.394 11 G CA 0.030 44.851 45.100 -0.466 0.000 0.862 11 G HN 0.804 nan 8.290 nan 0.000 0.540 12 S N -1.431 114.183 115.700 -0.144 0.000 2.552 12 S HA 0.540 5.012 4.470 0.004 0.000 0.272 12 S C 0.723 175.316 174.600 -0.013 0.000 1.150 12 S CA 0.786 58.969 58.200 -0.028 0.000 0.849 12 S CB 1.728 64.965 63.200 0.062 0.000 1.113 12 S HN 1.168 nan 8.310 nan 0.000 0.458 13 Q N 1.407 121.208 119.800 0.003 0.000 2.152 13 Q HA 0.027 4.369 4.340 0.004 0.000 0.206 13 Q C 0.192 176.202 176.000 0.017 0.000 0.985 13 Q CA 1.626 57.430 55.803 0.002 0.000 0.863 13 Q CB -0.217 28.526 28.738 0.010 0.000 0.904 13 Q HN 0.691 nan 8.270 nan 0.000 0.422 14 L N 0.623 121.872 121.223 0.044 0.000 2.350 14 L HA 0.145 4.487 4.340 0.004 0.000 0.275 14 L C 1.010 177.937 176.870 0.094 0.000 1.099 14 L CA -0.201 54.678 54.840 0.063 0.000 0.808 14 L CB 0.651 42.755 42.059 0.074 0.000 1.149 14 L HN 0.218 nan 8.230 nan 0.000 0.442 15 N N 0.208 118.960 118.700 0.087 0.000 2.289 15 N HA -0.229 4.513 4.740 0.004 0.000 0.184 15 N C 1.592 177.192 175.510 0.150 0.000 1.016 15 N CA 0.744 53.852 53.050 0.096 0.000 0.872 15 N CB -0.016 38.512 38.487 0.069 0.000 0.973 15 N HN 0.612 nan 8.380 nan 0.000 0.433 16 H N 0.347 119.454 119.070 0.061 0.000 2.390 16 H HA -0.201 4.357 4.556 0.003 0.000 0.298 16 H C 1.870 177.239 175.328 0.068 0.000 1.106 16 H CA 1.646 57.719 56.048 0.041 0.000 1.297 16 H CB -0.337 29.436 29.762 0.018 0.000 1.375 16 H HN 0.291 nan 8.280 nan 0.000 0.509 17 Y N 0.968 121.249 120.300 -0.031 0.000 2.114 17 Y HA -0.179 4.374 4.550 0.004 0.000 0.284 17 Y C 2.915 178.802 175.900 -0.022 0.000 1.143 17 Y CA 2.130 60.185 58.100 -0.075 0.000 1.135 17 Y CB -0.411 38.062 38.460 0.021 0.000 0.980 17 Y HN 0.121 nan 8.280 nan 0.000 0.499 18 R N 0.313 121.016 120.500 0.340 0.000 2.105 18 R HA -0.188 4.154 4.340 0.004 0.000 0.239 18 R C 2.084 178.443 176.300 0.099 0.000 1.135 18 R CA 1.941 58.221 56.100 0.300 0.000 0.967 18 R CB -0.174 30.263 30.300 0.229 0.000 0.861 18 R HN 0.510 nan 8.270 nan 0.000 0.442 19 E N -0.609 119.601 120.200 0.016 0.000 2.106 19 E HA -0.150 4.202 4.350 0.004 0.000 0.192 19 E C 1.913 178.424 176.600 -0.148 0.000 0.984 19 E CA 1.316 57.692 56.400 -0.039 0.000 0.806 19 E CB 0.126 29.824 29.700 -0.003 0.000 0.750 19 E HN 0.159 nan 8.360 nan 0.000 0.458 20 V N 1.151 120.891 119.914 -0.291 0.000 2.358 20 V HA -0.253 3.869 4.120 0.004 0.000 0.246 20 V C 2.233 178.172 176.094 -0.259 0.000 1.047 20 V CA 1.531 63.602 62.300 -0.382 0.000 1.035 20 V CB -0.342 31.154 31.823 -0.545 0.000 0.658 20 V HN 0.314 nan 8.190 nan 0.000 0.452 21 M N -0.437 119.070 119.600 -0.155 0.000 2.159 21 M HA -0.204 4.278 4.480 0.004 0.000 0.263 21 M C 2.264 178.533 176.300 -0.051 0.000 1.063 21 M CA 1.923 57.187 55.300 -0.061 0.000 1.110 21 M CB -0.390 32.181 32.600 -0.049 0.000 1.374 21 M HN 0.304 nan 8.290 nan 0.000 0.411 22 E N 0.849 121.018 120.200 -0.051 0.000 2.106 22 E HA -0.186 4.166 4.350 0.004 0.000 0.192 22 E C 1.740 178.285 176.600 -0.091 0.000 0.984 22 E CA 0.946 57.320 56.400 -0.044 0.000 0.806 22 E CB -0.210 29.477 29.700 -0.021 0.000 0.750 22 E HN 0.286 nan 8.360 nan 0.000 0.458 23 L N 0.642 121.760 121.223 -0.175 0.000 2.013 23 L HA -0.223 4.119 4.340 0.004 0.000 0.212 23 L C 2.054 178.761 176.870 -0.272 0.000 1.073 23 L CA 2.016 56.702 54.840 -0.256 0.000 0.753 23 L CB -0.615 41.224 42.059 -0.368 0.000 0.890 23 L HN 0.337 nan 8.230 nan 0.000 0.432 24 H N -0.968 118.044 119.070 -0.097 0.000 2.428 24 H HA -0.059 4.499 4.556 0.003 0.000 0.296 24 H C 2.350 177.631 175.328 -0.078 0.000 1.062 24 H CA 1.239 57.230 56.048 -0.096 0.000 1.350 24 H CB -0.115 29.572 29.762 -0.126 0.000 1.403 24 H HN 0.378 nan 8.280 nan 0.000 0.533 25 R N 1.374 121.887 120.500 0.023 0.000 2.080 25 R HA -0.170 4.172 4.340 0.004 0.000 0.236 25 R C 2.300 178.598 176.300 -0.002 0.000 1.137 25 R CA 1.987 58.084 56.100 -0.006 0.000 0.943 25 R CB 0.047 30.335 30.300 -0.019 0.000 0.846 25 R HN 0.155 nan 8.270 nan 0.000 0.431 26 K N 0.345 120.736 120.400 -0.016 0.000 2.025 26 K HA -0.112 4.210 4.320 0.004 0.000 0.207 26 K C 2.174 178.771 176.600 -0.005 0.000 1.049 26 K CA 1.460 57.739 56.287 -0.013 0.000 0.933 26 K CB -0.071 32.412 32.500 -0.029 0.000 0.714 26 K HN 0.099 nan 8.250 nan 0.000 0.438 27 R N 0.208 120.701 120.500 -0.012 0.000 2.083 27 R HA -0.086 4.257 4.340 0.004 0.000 0.237 27 R C 2.358 178.672 176.300 0.024 0.000 1.137 27 R CA 2.058 58.158 56.100 0.001 0.000 0.951 27 R CB -0.443 29.859 30.300 0.003 0.000 0.851 27 R HN 0.287 nan 8.270 nan 0.000 0.434 28 I N 0.104 120.697 120.570 0.039 0.000 2.286 28 I HA -0.199 3.974 4.170 0.004 0.000 0.245 28 I C 2.371 178.541 176.117 0.088 0.000 1.104 28 I CA 1.074 62.416 61.300 0.071 0.000 1.397 28 I CB -0.339 37.703 38.000 0.070 0.000 1.072 28 I HN 0.263 nan 8.210 nan 0.000 0.417 29 E N 1.188 121.424 120.200 0.060 0.000 2.049 29 E HA -0.268 4.084 4.350 0.004 0.000 0.198 29 E C 1.980 178.608 176.600 0.047 0.000 1.007 29 E CA 1.555 57.990 56.400 0.060 0.000 0.809 29 E CB 0.034 29.756 29.700 0.037 0.000 0.749 29 E HN 0.472 nan 8.360 nan 0.000 0.450 30 E N -0.111 120.107 120.200 0.030 0.000 2.268 30 E HA -0.141 4.211 4.350 0.004 0.000 0.195 30 E C 2.092 178.703 176.600 0.019 0.000 0.995 30 E CA 0.977 57.389 56.400 0.020 0.000 0.836 30 E CB -0.013 29.692 29.700 0.009 0.000 0.763 30 E HN 0.218 nan 8.360 nan 0.000 0.491 31 S N -0.377 115.339 115.700 0.026 0.000 2.428 31 S HA -0.018 4.455 4.470 0.004 0.000 0.230 31 S C 1.859 176.465 174.600 0.011 0.000 1.014 31 S CA 0.803 59.013 58.200 0.017 0.000 0.957 31 S CB -0.080 63.135 63.200 0.025 0.000 0.784 31 S HN 0.378 nan 8.310 nan 0.000 0.499 32 G N 0.763 109.581 108.800 0.029 0.000 2.184 32 G HA2 -0.265 3.697 3.960 0.004 0.000 0.264 32 G HA3 -0.265 3.697 3.960 0.004 0.000 0.264 32 G C 1.001 175.891 174.900 -0.017 0.000 0.975 32 G CA 0.393 45.503 45.100 0.017 0.000 0.642 32 G HN 1.355 nan 8.290 nan 0.000 0.536 33 A N -1.209 121.591 122.820 -0.034 0.000 2.070 33 A HA 0.500 4.822 4.320 0.004 0.000 0.220 33 A C 0.798 178.073 177.584 -0.516 0.000 1.159 33 A CA 1.367 53.264 52.037 -0.234 0.000 0.656 33 A CB -0.139 18.718 19.000 -0.239 0.000 0.800 33 A HN 0.769 nan 8.150 nan 0.000 0.453 34 F N -2.196 117.759 119.950 0.008 0.000 2.603 34 F HA 0.351 4.880 4.527 0.002 0.000 0.317 34 F C 0.690 176.506 175.800 0.026 0.000 1.066 34 F CA -0.969 57.048 58.000 0.027 0.000 0.941 34 F CB 1.351 40.371 39.000 0.032 0.000 1.291 34 F HN -0.029 nan 8.300 nan 0.000 0.472 35 D N 0.083 120.617 120.400 0.223 0.000 2.305 35 D HA -0.022 4.620 4.640 0.004 0.000 0.206 35 D C -0.071 176.301 176.300 0.119 0.000 0.974 35 D CA 1.111 55.189 54.000 0.129 0.000 0.871 35 D CB 0.699 41.560 40.800 0.101 0.000 0.947 35 D HN 0.509 nan 8.370 nan 0.000 0.516 36 E N 0.221 120.508 120.200 0.145 0.000 2.321 36 E HA 0.358 4.711 4.350 0.004 0.000 0.278 36 E C -1.768 174.863 176.600 0.053 0.000 0.902 36 E CA -0.491 55.959 56.400 0.084 0.000 0.758 36 E CB 2.619 32.358 29.700 0.064 0.000 1.213 36 E HN -0.305 nan 8.360 nan 0.000 0.426 37 V N 4.149 124.074 119.914 0.018 0.000 2.623 37 V HA 0.555 4.677 4.120 0.004 0.000 0.304 37 V C -0.457 175.616 176.094 -0.035 0.000 1.054 37 V CA -0.860 61.419 62.300 -0.036 0.000 0.882 37 V CB 1.762 33.567 31.823 -0.029 0.000 1.002 37 V HN 0.585 nan 8.190 nan 0.000 0.424 38 K N 3.869 124.233 120.400 -0.061 0.000 2.480 38 K HA 0.754 5.076 4.320 0.004 0.000 0.258 38 K C -1.130 175.420 176.600 -0.083 0.000 0.990 38 K CA -0.855 55.402 56.287 -0.050 0.000 0.857 38 K CB 3.306 35.782 32.500 -0.039 0.000 1.384 38 K HN 0.750 nan 8.250 nan 0.000 0.446 39 I N -2.166 118.359 120.570 -0.075 0.000 2.846 39 I HA 0.883 5.055 4.170 0.004 0.000 0.307 39 I C -0.813 175.214 176.117 -0.149 0.000 1.053 39 I CA -0.638 60.572 61.300 -0.149 0.000 1.050 39 I CB 2.297 40.201 38.000 -0.160 0.000 1.239 39 I HN 0.652 nan 8.210 nan 0.000 0.439 40 A N 2.870 125.510 122.820 -0.299 0.000 2.581 40 A HA 0.871 5.193 4.320 0.004 0.000 0.290 40 A C -1.852 175.473 177.584 -0.431 0.000 1.119 40 A CA -0.536 51.398 52.037 -0.173 0.000 0.670 40 A CB 1.251 20.199 19.000 -0.087 0.000 1.280 40 A HN 0.649 nan 8.150 nan 0.000 0.425 41 F N -0.969 118.982 119.950 0.003 0.000 2.576 41 F HA 0.688 5.217 4.527 0.004 0.000 0.313 41 F C 0.611 176.421 175.800 0.018 0.000 1.078 41 F CA 0.046 58.053 58.000 0.011 0.000 0.921 41 F CB 2.747 41.727 39.000 -0.034 0.000 1.232 41 F HN 0.744 nan 8.300 nan 0.000 0.459 42 A N 1.904 124.870 122.820 0.243 0.000 2.956 42 A HA 0.844 5.166 4.320 0.004 0.000 0.294 42 A C -0.585 177.097 177.584 0.164 0.000 0.993 42 A CA 0.021 52.148 52.037 0.151 0.000 1.032 42 A CB -0.149 18.894 19.000 0.071 0.000 1.129 42 A HN 1.016 nan 8.150 nan 0.000 0.505 43 A N -0.251 122.616 122.820 0.079 0.000 2.594 43 A HA 0.727 5.049 4.320 0.004 0.000 0.296 43 A C 0.544 178.093 177.584 -0.059 0.000 1.061 43 A CA -0.495 51.536 52.037 -0.009 0.000 0.689 43 A CB 0.704 19.477 19.000 -0.379 0.000 1.280 43 A HN 0.554 nan 8.150 nan 0.000 0.406 44 R N 0.542 121.023 120.500 -0.031 0.000 3.770 44 R HA -0.150 4.192 4.340 0.004 0.000 0.305 44 R C 0.489 176.765 176.300 -0.041 0.000 1.184 44 R CA 1.132 57.211 56.100 -0.035 0.000 0.823 44 R CB -1.380 28.889 30.300 -0.053 0.000 1.285 44 R HN 1.125 nan 8.270 nan 0.000 0.499 45 K N -0.263 120.121 120.400 -0.027 0.000 3.349 45 K HA -0.224 4.098 4.320 0.004 0.000 0.310 45 K C -0.225 176.349 176.600 -0.045 0.000 1.267 45 K CA 1.516 57.788 56.287 -0.025 0.000 0.920 45 K CB -0.565 31.921 32.500 -0.023 0.000 1.240 45 K HN 0.468 nan 8.250 nan 0.000 0.453 46 R N 0.831 121.287 120.500 -0.074 0.000 2.697 46 R HA 0.061 4.403 4.340 0.004 0.000 0.265 46 R C 0.511 176.767 176.300 -0.073 0.000 1.009 46 R CA 0.500 56.498 56.100 -0.171 0.000 1.099 46 R CB 0.371 30.456 30.300 -0.358 0.000 0.965 46 R HN 0.094 nan 8.270 nan 0.000 0.428 47 R N 2.494 122.919 120.500 -0.125 0.000 2.740 47 R HA 0.395 4.737 4.340 0.004 0.000 0.282 47 R C -2.385 173.971 176.300 0.094 0.000 0.969 47 R CA -2.172 53.938 56.100 0.016 0.000 0.918 47 R CB 1.449 31.743 30.300 -0.009 0.000 1.175 47 R HN 0.441 nan 8.270 nan 0.000 0.464 48 P HA 0.182 nan 4.420 nan 0.000 0.271 48 P C -0.286 177.121 177.300 0.178 0.000 1.218 48 P CA -0.132 63.060 63.100 0.154 0.000 0.780 48 P CB 0.601 32.372 31.700 0.119 0.000 0.901 49 M N 3.723 123.378 119.600 0.092 0.000 2.247 49 M HA 0.175 4.658 4.480 0.004 0.000 0.326 49 M C -1.332 174.966 176.300 -0.004 0.000 1.134 49 M CA -1.731 53.602 55.300 0.054 0.000 1.136 49 M CB 0.640 33.259 32.600 0.032 0.000 1.454 49 M HN 0.257 nan 8.290 nan 0.000 0.467 50 P HA -0.244 nan 4.420 nan 0.000 0.216 50 P C 0.711 177.892 177.300 -0.197 0.000 1.154 50 P CA 1.545 64.554 63.100 -0.151 0.000 0.865 50 P CB -0.297 31.267 31.700 -0.227 0.000 0.789 51 D N 0.269 120.547 120.400 -0.202 0.000 2.158 51 D HA -0.234 4.408 4.640 0.004 0.000 0.197 51 D C 1.383 177.692 176.300 0.015 0.000 0.995 51 D CA 1.403 55.315 54.000 -0.147 0.000 0.846 51 D CB -0.660 40.192 40.800 0.086 0.000 0.941 51 D HN 0.313 nan 8.370 nan 0.000 0.456 52 E N 0.938 121.148 120.200 0.017 0.000 2.107 52 E HA -0.019 4.333 4.350 0.004 0.000 0.191 52 E C 2.409 179.024 176.600 0.025 0.000 0.982 52 E CA 0.919 57.343 56.400 0.040 0.000 0.809 52 E CB -0.160 29.565 29.700 0.042 0.000 0.756 52 E HN 0.411 nan 8.360 nan 0.000 0.459 53 A N 1.624 124.441 122.820 -0.005 0.000 1.877 53 A HA -0.177 4.146 4.320 0.004 0.000 0.216 53 A C 2.243 179.818 177.584 -0.015 0.000 1.186 53 A CA 1.166 53.193 52.037 -0.016 0.000 0.620 53 A CB -0.676 18.297 19.000 -0.045 0.000 0.822 53 A HN 0.120 nan 8.150 nan 0.000 0.443 54 I N -1.078 119.467 120.570 -0.042 0.000 2.163 54 I HA -0.273 3.899 4.170 0.004 0.000 0.243 54 I C 2.700 178.861 176.117 0.074 0.000 1.085 54 I CA 1.760 63.053 61.300 -0.012 0.000 1.347 54 I CB -0.312 37.633 38.000 -0.092 0.000 1.044 54 I HN 0.313 nan 8.210 nan 0.000 0.408 55 R N 0.834 121.403 120.500 0.115 0.000 2.127 55 R HA -0.179 4.163 4.340 0.004 0.000 0.238 55 R C 1.981 178.324 176.300 0.072 0.000 1.134 55 R CA 1.348 57.521 56.100 0.121 0.000 0.975 55 R CB -0.038 30.339 30.300 0.129 0.000 0.865 55 R HN 0.445 nan 8.270 nan 0.000 0.447 56 E N -0.322 119.909 120.200 0.052 0.000 2.358 56 E HA -0.061 4.291 4.350 0.004 0.000 0.195 56 E C 0.196 176.817 176.600 0.036 0.000 1.010 56 E CA 0.476 56.899 56.400 0.039 0.000 0.856 56 E CB 0.142 29.860 29.700 0.031 0.000 0.795 56 E HN 0.368 nan 8.360 nan 0.000 0.504 57 M N 1.028 120.650 119.600 0.037 0.000 2.188 57 M HA 0.169 4.651 4.480 0.004 0.000 0.357 57 M C -0.313 176.013 176.300 0.042 0.000 1.204 57 M CA -0.109 55.212 55.300 0.035 0.000 1.095 57 M CB 0.896 33.512 32.600 0.027 0.000 1.604 57 M HN -0.246 nan 8.290 nan 0.000 0.464 58 N N 2.112 120.836 118.700 0.040 0.000 3.301 58 N HA 0.304 5.046 4.740 0.004 0.000 0.289 58 N C -1.554 173.982 175.510 0.043 0.000 1.343 58 N CA -0.219 52.855 53.050 0.040 0.000 1.136 58 N CB 0.414 38.921 38.487 0.034 0.000 1.402 58 N HN 0.519 nan 8.380 nan 0.000 0.516 59 C N -0.494 118.834 119.300 0.047 0.000 2.529 59 C HA 0.353 4.815 4.460 0.004 0.000 0.329 59 C C 1.149 176.164 174.990 0.043 0.000 1.194 59 C CA -0.804 58.245 59.018 0.052 0.000 1.779 59 C CB 1.868 29.646 27.740 0.064 0.000 2.322 59 C HN 0.565 nan 8.230 nan 0.000 0.500 60 D N 0.461 120.887 120.400 0.044 0.000 2.249 60 D HA 0.128 4.771 4.640 0.004 0.000 0.205 60 D C 0.159 176.469 176.300 0.017 0.000 0.962 60 D CA 1.103 55.123 54.000 0.033 0.000 0.860 60 D CB 0.426 41.248 40.800 0.037 0.000 0.955 60 D HN 0.577 nan 8.370 nan 0.000 0.505 61 I N 0.016 120.592 120.570 0.010 0.000 2.692 61 I HA 0.311 4.483 4.170 0.004 0.000 0.293 61 I C -1.819 174.233 176.117 -0.109 0.000 1.200 61 I CA -0.729 60.523 61.300 -0.080 0.000 1.036 61 I CB 2.189 40.114 38.000 -0.125 0.000 1.258 61 I HN -0.330 nan 8.210 nan 0.000 0.421 62 I N 7.457 127.911 120.570 -0.195 0.000 2.436 62 I HA 0.348 4.520 4.170 0.004 0.000 0.289 62 I C -1.333 174.609 176.117 -0.292 0.000 1.010 62 I CA -0.563 60.652 61.300 -0.142 0.000 1.098 62 I CB 1.652 39.609 38.000 -0.072 0.000 1.266 62 I HN 0.455 nan 8.210 nan 0.000 0.434 63 Y N 5.301 125.585 120.300 -0.026 0.000 2.320 63 Y HA 0.458 5.011 4.550 0.005 0.000 0.334 63 Y C 0.053 175.871 175.900 -0.135 0.000 1.055 63 Y CA -0.781 57.286 58.100 -0.055 0.000 1.143 63 Y CB 1.441 39.885 38.460 -0.027 0.000 1.193 63 Y HN 0.147 nan 8.280 nan 0.000 0.477 64 V N 5.032 124.946 119.914 0.001 0.000 2.347 64 V HA 0.360 4.482 4.120 0.004 0.000 0.280 64 V C -0.476 175.593 176.094 -0.041 0.000 1.021 64 V CA -0.867 61.385 62.300 -0.081 0.000 0.847 64 V CB 1.300 33.020 31.823 -0.172 0.000 0.990 64 V HN 0.508 nan 8.190 nan 0.000 0.444 65 V N 7.870 127.747 119.914 -0.061 0.000 2.370 65 V HA 0.385 4.507 4.120 0.004 0.000 0.283 65 V C -2.413 173.671 176.094 -0.017 0.000 1.023 65 V CA -2.060 60.213 62.300 -0.044 0.000 0.857 65 V CB 1.976 33.752 31.823 -0.080 0.000 0.985 65 V HN 0.734 nan 8.190 nan 0.000 0.443 66 P HA 0.176 nan 4.420 nan 0.000 0.280 66 P C -0.428 176.984 177.300 0.186 0.000 1.300 66 P CA -0.402 62.809 63.100 0.185 0.000 0.785 66 P CB 0.648 32.415 31.700 0.111 0.000 0.874 67 L N 6.148 127.444 121.223 0.121 0.000 2.384 67 L HA 0.387 4.729 4.340 0.004 0.000 0.258 67 L C -1.259 175.446 176.870 -0.275 0.000 1.266 67 L CA 0.259 55.033 54.840 -0.110 0.000 1.162 67 L CB -1.911 40.019 42.059 -0.215 0.000 1.375 67 L HN 0.170 nan 8.230 nan 0.000 0.420 68 F N 1.983 121.900 119.950 -0.055 0.000 2.654 68 F HA 0.315 4.844 4.527 0.003 0.000 0.308 68 F C 0.849 176.607 175.800 -0.071 0.000 1.108 68 F CA -0.883 57.095 58.000 -0.037 0.000 0.957 68 F CB 1.190 40.172 39.000 -0.030 0.000 1.309 68 F HN -0.118 nan 8.300 nan 0.000 0.446 69 I N 0.152 120.789 120.570 0.111 0.000 2.286 69 I HA -0.045 4.127 4.170 0.004 0.000 0.245 69 I C 1.050 177.169 176.117 0.002 0.000 1.104 69 I CA 1.204 62.524 61.300 0.033 0.000 1.397 69 I CB -0.977 37.039 38.000 0.028 0.000 1.072 69 I HN 0.508 nan 8.210 nan 0.000 0.417 70 S N -1.467 114.250 115.700 0.027 0.000 2.661 70 S HA 0.422 4.894 4.470 0.004 0.000 0.285 70 S C -0.866 173.690 174.600 -0.072 0.000 1.138 70 S CA -0.624 57.564 58.200 -0.021 0.000 0.855 70 S CB 1.233 64.464 63.200 0.051 0.000 1.136 70 S HN 0.047 nan 8.310 nan 0.000 0.484 71 Y N 1.793 122.115 120.300 0.037 0.000 2.532 71 Y HA 0.442 4.994 4.550 0.003 0.000 0.337 71 Y C 1.284 177.194 175.900 0.017 0.000 1.274 71 Y CA 0.548 58.657 58.100 0.014 0.000 1.817 71 Y CB -0.446 38.018 38.460 0.007 0.000 1.769 71 Y HN 0.922 nan 8.280 nan 0.000 0.447 72 G N 0.448 109.329 108.800 0.136 0.000 2.828 72 G HA2 0.300 4.262 3.960 0.004 0.000 0.244 72 G HA3 0.300 4.262 3.960 0.004 0.000 0.244 72 G C 0.840 175.777 174.900 0.062 0.000 1.365 72 G CA -0.736 44.429 45.100 0.109 0.000 1.041 72 G HN 0.474 nan 8.290 nan 0.000 0.560 73 L N -1.009 120.236 121.223 0.036 0.000 2.012 73 L HA -0.151 4.191 4.340 0.004 0.000 0.210 73 L C 2.746 179.536 176.870 -0.135 0.000 1.073 73 L CA 1.570 56.377 54.840 -0.056 0.000 0.748 73 L CB -0.644 41.357 42.059 -0.097 0.000 0.891 73 L HN 0.527 nan 8.230 nan 0.000 0.431 74 H N -1.222 117.782 119.070 -0.110 0.000 2.352 74 H HA -0.150 4.408 4.556 0.004 0.000 0.299 74 H C 2.192 177.273 175.328 -0.412 0.000 1.097 74 H CA 1.707 57.585 56.048 -0.284 0.000 1.311 74 H CB -0.214 29.311 29.762 -0.395 0.000 1.377 74 H HN 0.059 nan 8.280 nan 0.000 0.504 75 V N -0.136 119.625 119.914 -0.255 0.000 2.379 75 V HA -0.167 3.956 4.120 0.004 0.000 0.243 75 V C 2.494 178.577 176.094 -0.019 0.000 1.035 75 V CA 1.928 64.100 62.300 -0.214 0.000 1.035 75 V CB -0.564 31.153 31.823 -0.176 0.000 0.673 75 V HN 0.681 nan 8.190 nan 0.000 0.457 76 T N -2.335 112.250 114.554 0.051 0.000 3.067 76 T HA 0.006 4.358 4.350 0.004 0.000 0.261 76 T C 1.291 175.990 174.700 -0.002 0.000 1.110 76 T CA 1.350 63.482 62.100 0.053 0.000 1.113 76 T CB 0.080 68.978 68.868 0.051 0.000 0.917 76 T HN 0.633 nan 8.240 nan 0.000 0.499 77 E N 0.419 120.596 120.200 -0.040 0.000 2.629 77 E HA 0.078 4.430 4.350 0.004 0.000 0.197 77 E C 1.598 178.159 176.600 -0.065 0.000 0.955 77 E CA 0.051 56.423 56.400 -0.046 0.000 1.191 77 E CB 0.214 29.881 29.700 -0.056 0.000 1.175 77 E HN 0.215 nan 8.360 nan 0.000 0.501 78 D N 1.669 122.002 120.400 -0.111 0.000 2.092 78 D HA -0.156 4.487 4.640 0.004 0.000 0.193 78 D C 2.117 178.366 176.300 -0.084 0.000 0.994 78 D CA 1.004 54.940 54.000 -0.107 0.000 0.828 78 D CB -0.111 40.600 40.800 -0.148 0.000 0.963 78 D HN 0.007 nan 8.370 nan 0.000 0.450 79 L N 1.335 122.489 121.223 -0.116 0.000 1.994 79 L HA -0.074 4.268 4.340 0.004 0.000 0.208 79 L C -1.025 175.787 176.870 -0.098 0.000 1.071 79 L CA 1.984 56.752 54.840 -0.121 0.000 0.745 79 L CB -1.531 40.426 42.059 -0.169 0.000 0.892 79 L HN -0.059 nan 8.230 nan 0.000 0.431 80 P HA -0.135 nan 4.420 nan 0.000 0.216 80 P C 0.956 178.286 177.300 0.051 0.000 1.153 80 P CA 1.705 64.821 63.100 0.026 0.000 0.858 80 P CB -0.127 31.618 31.700 0.076 0.000 0.789 81 D N -1.062 119.351 120.400 0.023 0.000 2.123 81 D HA -0.126 4.516 4.640 0.004 0.000 0.196 81 D C 1.813 178.134 176.300 0.034 0.000 0.992 81 D CA 0.899 54.919 54.000 0.033 0.000 0.833 81 D CB -0.810 39.994 40.800 0.006 0.000 0.954 81 D HN -0.010 nan 8.370 nan 0.000 0.455 82 L N 0.026 121.244 121.223 -0.007 0.000 2.191 82 L HA -0.041 4.301 4.340 0.004 0.000 0.212 82 L C 1.999 178.853 176.870 -0.028 0.000 1.103 82 L CA 1.157 55.986 54.840 -0.019 0.000 0.769 82 L CB -0.583 41.445 42.059 -0.052 0.000 0.908 82 L HN 0.131 nan 8.230 nan 0.000 0.438 83 L N -1.695 119.500 121.223 -0.047 0.000 2.616 83 L HA 0.264 4.606 4.340 0.004 0.000 0.229 83 L C 1.202 178.281 176.870 0.349 0.000 1.110 83 L CA 0.484 55.281 54.840 -0.071 0.000 0.884 83 L CB -0.041 41.711 42.059 -0.511 0.000 1.115 83 L HN 0.402 nan 8.230 nan 0.000 0.481 84 G N 0.489 109.461 108.800 0.285 0.000 2.225 84 G HA2 -0.295 3.667 3.960 0.004 0.000 0.264 84 G HA3 -0.295 3.667 3.960 0.004 0.000 0.264 84 G C -0.207 174.902 174.900 0.348 0.000 1.060 84 G CA -0.156 45.118 45.100 0.290 0.000 0.833 84 G HN 0.110 nan 8.290 nan 0.000 0.498 85 F N -0.101 119.874 119.950 0.042 0.000 2.541 85 F HA 0.661 5.190 4.527 0.003 0.000 0.331 85 F C -1.739 174.069 175.800 0.014 0.000 1.057 85 F CA -2.601 55.417 58.000 0.031 0.000 0.975 85 F CB 1.494 40.503 39.000 0.015 0.000 1.246 85 F HN -0.121 nan 8.300 nan 0.000 0.484 86 P HA 0.165 nan 4.420 nan 0.000 0.269 86 P C -0.647 176.701 177.300 0.081 0.000 1.215 86 P CA -0.091 63.049 63.100 0.067 0.000 0.780 86 P CB 0.549 32.260 31.700 0.018 0.000 0.898 87 R N 1.050 121.574 120.500 0.039 0.000 2.549 87 R HA 0.674 5.016 4.340 0.004 0.000 0.267 87 R C 0.616 176.915 176.300 -0.001 0.000 1.045 87 R CA 0.087 56.200 56.100 0.023 0.000 1.115 87 R CB 0.795 31.099 30.300 0.008 0.000 1.121 87 R HN 0.826 nan 8.270 nan 0.000 0.543 88 G N 0.800 109.590 108.800 -0.017 0.000 2.447 88 G HA2 -0.188 3.774 3.960 0.004 0.000 0.220 88 G HA3 -0.188 3.774 3.960 0.004 0.000 0.220 88 G C -0.850 173.965 174.900 -0.141 0.000 1.261 88 G CA -0.819 44.240 45.100 -0.070 0.000 1.000 88 G HN 0.527 nan 8.290 nan 0.000 0.515 89 R N -0.011 120.297 120.500 -0.320 0.000 2.527 89 R HA 0.679 5.021 4.340 0.004 0.000 0.243 89 R C 0.692 176.753 176.300 -0.397 0.000 1.206 89 R CA 0.278 55.915 56.100 -0.772 0.000 1.134 89 R CB 0.503 30.118 30.300 -1.141 0.000 1.347 89 R HN 2.520 nan 8.270 nan 0.000 0.580 90 G N 0.156 108.741 108.800 -0.358 0.000 2.662 90 G HA2 -0.166 3.796 3.960 0.004 0.000 0.686 90 G HA3 -0.166 3.796 3.960 0.004 0.000 0.686 90 G C -0.411 174.578 174.900 0.147 0.000 1.271 90 G CA -1.005 44.093 45.100 -0.003 0.000 0.816 90 G HN 0.458 nan 8.290 nan 0.000 0.608 91 I N 0.403 121.062 120.570 0.147 0.000 2.752 91 I HA 0.261 4.433 4.170 0.004 0.000 0.287 91 I C 0.819 177.016 176.117 0.134 0.000 1.188 91 I CA 0.673 62.061 61.300 0.147 0.000 1.427 91 I CB 0.583 38.662 38.000 0.132 0.000 1.365 91 I HN 0.402 nan 8.210 nan 0.000 0.585 92 K N 5.261 125.765 120.400 0.173 0.000 2.579 92 K HA 0.315 4.637 4.320 0.004 0.000 0.250 92 K C -0.918 175.843 176.600 0.268 0.000 0.952 92 K CA -0.596 55.819 56.287 0.213 0.000 0.857 92 K CB 1.680 34.376 32.500 0.326 0.000 1.123 92 K HN 0.462 nan 8.250 nan 0.000 0.433 93 E N 2.024 122.319 120.200 0.158 0.000 2.200 93 E HA 0.496 4.848 4.350 0.004 0.000 0.283 93 E C -0.520 176.098 176.600 0.030 0.000 1.015 93 E CA -0.527 55.950 56.400 0.128 0.000 0.819 93 E CB 1.052 30.792 29.700 0.067 0.000 1.081 93 E HN 0.771 nan 8.360 nan 0.000 0.397 94 G N 3.300 112.134 108.800 0.056 0.000 2.721 94 G HA2 0.396 4.358 3.960 0.004 0.000 0.296 94 G HA3 0.396 4.358 3.960 0.004 0.000 0.296 94 G C -1.320 173.596 174.900 0.027 0.000 1.383 94 G CA -0.650 44.291 45.100 -0.265 0.000 0.788 94 G HN 0.520 nan 8.290 nan 0.000 0.500 95 E N -0.969 119.225 120.200 -0.011 0.000 2.266 95 E HA 0.581 4.933 4.350 0.004 0.000 0.268 95 E C -1.966 174.779 176.600 0.242 0.000 0.879 95 E CA -0.586 55.885 56.400 0.119 0.000 0.762 95 E CB 3.049 32.765 29.700 0.027 0.000 1.199 95 E HN 0.296 nan 8.360 nan 0.000 0.422 96 F N 1.752 121.768 119.950 0.110 0.000 2.671 96 F HA 0.220 4.749 4.527 0.004 0.000 0.332 96 F C -0.543 175.297 175.800 0.065 0.000 1.189 96 F CA -0.519 57.557 58.000 0.126 0.000 0.988 96 F CB 1.145 40.255 39.000 0.184 0.000 1.258 96 F HN 0.557 nan 8.300 nan 0.000 0.471 97 E N 4.162 124.087 120.200 -0.459 0.000 2.149 97 E HA -0.201 4.151 4.350 0.004 0.000 0.191 97 E C 1.170 177.725 176.600 -0.075 0.000 1.384 97 E CA 1.265 57.505 56.400 -0.266 0.000 0.698 97 E CB -1.029 28.502 29.700 -0.282 0.000 1.086 97 E HN 1.223 nan 8.360 nan 0.000 0.338 98 G N -0.041 108.734 108.800 -0.042 0.000 2.166 98 G HA2 -0.410 3.552 3.960 0.004 0.000 0.260 98 G HA3 -0.410 3.552 3.960 0.004 0.000 0.260 98 G C 0.210 175.129 174.900 0.033 0.000 0.986 98 G CA 0.980 46.078 45.100 -0.003 0.000 0.683 98 G HN 0.354 nan 8.290 nan 0.000 0.527 99 K N -0.113 120.333 120.400 0.076 0.000 2.098 99 K HA 0.499 4.821 4.320 0.004 0.000 0.258 99 K C 0.311 176.969 176.600 0.096 0.000 0.973 99 K CA -0.760 55.579 56.287 0.087 0.000 0.898 99 K CB 1.352 33.921 32.500 0.116 0.000 1.057 99 K HN 0.097 nan 8.250 nan 0.000 0.447 100 K N 1.970 122.404 120.400 0.056 0.000 2.258 100 K HA 0.240 4.562 4.320 0.004 0.000 0.284 100 K C -1.209 175.409 176.600 0.029 0.000 1.051 100 K CA -0.378 55.936 56.287 0.045 0.000 0.923 100 K CB 0.741 33.244 32.500 0.004 0.000 1.046 100 K HN 0.259 nan 8.250 nan 0.000 0.474 101 V N 4.567 124.544 119.914 0.106 0.000 2.638 101 V HA 0.337 4.459 4.120 0.004 0.000 0.306 101 V C -0.877 175.301 176.094 0.140 0.000 1.052 101 V CA -0.983 61.365 62.300 0.079 0.000 0.885 101 V CB 1.960 33.865 31.823 0.136 0.000 0.999 101 V HN 0.477 nan 8.190 nan 0.000 0.424 102 V N 5.642 125.543 119.914 -0.021 0.000 2.407 102 V HA 0.482 4.604 4.120 0.004 0.000 0.291 102 V C -0.071 176.053 176.094 0.050 0.000 1.018 102 V CA -0.467 61.877 62.300 0.072 0.000 0.842 102 V CB 1.699 33.542 31.823 0.032 0.000 0.996 102 V HN 0.698 nan 8.190 nan 0.000 0.426 103 I N 3.583 124.185 120.570 0.053 0.000 2.471 103 I HA 0.243 4.415 4.170 0.004 0.000 0.286 103 I C 0.477 176.651 176.117 0.095 0.000 1.079 103 I CA 0.056 61.355 61.300 -0.001 0.000 1.398 103 I CB 0.657 38.622 38.000 -0.057 0.000 1.403 103 I HN 0.554 nan 8.210 nan 0.000 0.530 104 C N 4.963 124.316 119.300 0.089 0.000 2.396 104 C HA 0.194 4.656 4.460 0.004 0.000 0.359 104 C C 0.879 175.915 174.990 0.077 0.000 1.307 104 C CA -0.712 58.367 59.018 0.102 0.000 2.392 104 C CB 0.183 27.975 27.740 0.087 0.000 2.245 104 C HN 0.674 nan 8.230 nan 0.000 0.615 105 E N 2.116 122.361 120.200 0.075 0.000 2.404 105 E HA 0.133 4.485 4.350 0.004 0.000 0.261 105 E C -2.050 174.487 176.600 -0.106 0.000 1.074 105 E CA -0.654 55.755 56.400 0.014 0.000 0.917 105 E CB -0.040 29.689 29.700 0.047 0.000 0.965 105 E HN 0.466 nan 8.360 nan 0.000 0.433 106 P HA -0.078 nan 4.420 nan 0.000 0.268 106 P C 0.748 177.968 177.300 -0.134 0.000 1.208 106 P CA 0.408 63.382 63.100 -0.209 0.000 0.777 106 P CB 0.363 31.852 31.700 -0.353 0.000 0.875 107 I N -1.414 119.114 120.570 -0.070 0.000 3.001 107 I HA 0.029 4.201 4.170 0.004 0.000 0.268 107 I C 2.026 178.115 176.117 -0.046 0.000 1.267 107 I CA 1.091 62.361 61.300 -0.051 0.000 1.472 107 I CB -1.123 36.846 38.000 -0.052 0.000 1.089 107 I HN 0.298 nan 8.210 nan 0.000 0.468 108 G N 1.364 110.128 108.800 -0.060 0.000 2.469 108 G HA2 -0.231 3.731 3.960 0.004 0.000 0.220 108 G HA3 -0.231 3.731 3.960 0.004 0.000 0.220 108 G C 1.532 176.408 174.900 -0.040 0.000 1.136 108 G CA 0.885 45.960 45.100 -0.041 0.000 0.759 108 G HN 0.585 nan 8.290 nan 0.000 0.562 109 E N 0.101 120.263 120.200 -0.063 0.000 2.435 109 E HA 0.009 4.361 4.350 0.004 0.000 0.195 109 E C 0.312 176.822 176.600 -0.151 0.000 1.029 109 E CA -0.390 55.960 56.400 -0.084 0.000 0.865 109 E CB 0.178 29.829 29.700 -0.082 0.000 0.833 109 E HN 0.331 nan 8.360 nan 0.000 0.510 110 D N -0.530 119.802 120.400 -0.113 0.000 2.443 110 D HA -0.087 4.555 4.640 0.004 0.000 0.239 110 D C 0.497 176.727 176.300 -0.116 0.000 1.136 110 D CA 0.175 54.085 54.000 -0.149 0.000 0.879 110 D CB 0.651 41.461 40.800 0.017 0.000 1.195 110 D HN 0.017 nan 8.370 nan 0.000 0.443 111 Y N 2.340 122.610 120.300 -0.050 0.000 2.333 111 Y HA -0.170 4.398 4.550 0.030 0.000 0.290 111 Y C 1.904 177.844 175.900 0.067 0.000 1.144 111 Y CA 0.474 58.556 58.100 -0.030 0.000 1.228 111 Y CB -0.424 37.955 38.460 -0.136 0.000 0.985 111 Y HN 0.405 nan 8.280 nan 0.000 0.542 112 F N -1.400 118.683 119.950 0.221 0.000 2.293 112 F HA -0.137 4.395 4.527 0.009 0.000 0.300 112 F C 2.192 178.078 175.800 0.143 0.000 1.086 112 F CA 0.600 58.704 58.000 0.174 0.000 1.375 112 F CB -0.912 38.134 39.000 0.076 0.000 1.045 112 F HN -0.160 nan 8.300 nan 0.000 0.516 113 V N -1.029 119.038 119.914 0.255 0.000 2.591 113 V HA -0.196 3.926 4.120 0.004 0.000 0.249 113 V C 2.161 178.317 176.094 0.105 0.000 1.053 113 V CA 1.987 64.368 62.300 0.136 0.000 1.068 113 V CB -1.037 30.823 31.823 0.061 0.000 0.689 113 V HN 0.310 nan 8.190 nan 0.000 0.462 114 T N -0.468 114.158 114.554 0.120 0.000 2.665 114 T HA -0.282 4.070 4.350 0.004 0.000 0.268 114 T C 1.793 176.458 174.700 -0.057 0.000 1.035 114 T CA 2.197 64.320 62.100 0.039 0.000 1.151 114 T CB -0.445 68.473 68.868 0.085 0.000 0.862 114 T HN 0.460 nan 8.240 nan 0.000 0.438 115 Y N 1.242 121.601 120.300 0.097 0.000 2.242 115 Y HA 0.066 4.600 4.550 -0.026 0.000 0.291 115 Y C 2.708 178.648 175.900 0.067 0.000 1.137 115 Y CA 0.661 58.821 58.100 0.099 0.000 1.181 115 Y CB -0.588 37.971 38.460 0.164 0.000 0.989 115 Y HN 0.213 nan 8.280 nan 0.000 0.527 116 A N -0.014 122.913 122.820 0.178 0.000 1.933 116 A HA -0.162 4.160 4.320 0.004 0.000 0.218 116 A C 2.193 179.774 177.584 -0.005 0.000 1.175 116 A CA 1.615 53.704 52.037 0.087 0.000 0.628 116 A CB -0.972 18.071 19.000 0.070 0.000 0.814 116 A HN 0.488 nan 8.150 nan 0.000 0.444 117 I N -0.336 120.209 120.570 -0.042 0.000 2.142 117 I HA -0.274 3.898 4.170 0.004 0.000 0.240 117 I C 2.407 178.403 176.117 -0.202 0.000 1.078 117 I CA 1.195 62.434 61.300 -0.103 0.000 1.343 117 I CB -0.374 37.568 38.000 -0.098 0.000 1.046 117 I HN 0.297 nan 8.210 nan 0.000 0.405 118 L N 0.381 121.436 121.223 -0.281 0.000 2.042 118 L HA -0.259 4.083 4.340 0.004 0.000 0.210 118 L C 2.118 178.656 176.870 -0.553 0.000 1.076 118 L CA 1.632 56.157 54.840 -0.524 0.000 0.749 118 L CB -0.699 41.071 42.059 -0.481 0.000 0.893 118 L HN 0.332 nan 8.230 nan 0.000 0.432 119 N N -0.890 117.701 118.700 -0.182 0.000 2.515 119 N HA -0.126 4.617 4.740 0.004 0.000 0.185 119 N C 1.828 177.306 175.510 -0.053 0.000 1.109 119 N CA 0.620 53.652 53.050 -0.029 0.000 0.903 119 N CB 0.142 38.698 38.487 0.115 0.000 0.969 119 N HN 0.062 nan 8.380 nan 0.000 0.450 120 S N -1.398 114.236 115.700 -0.110 0.000 2.428 120 S HA 0.020 4.492 4.470 0.004 0.000 0.230 120 S C 1.596 176.137 174.600 -0.098 0.000 1.014 120 S CA 0.734 58.888 58.200 -0.077 0.000 0.957 120 S CB -0.014 63.142 63.200 -0.074 0.000 0.784 120 S HN 0.142 nan 8.310 nan 0.000 0.499 121 V N 0.723 120.511 119.914 -0.209 0.000 2.379 121 V HA 0.068 4.190 4.120 0.004 0.000 0.243 121 V C 1.926 178.023 176.094 0.005 0.000 1.035 121 V CA 1.266 63.461 62.300 -0.174 0.000 1.035 121 V CB -0.749 30.866 31.823 -0.347 0.000 0.673 121 V HN 0.445 nan 8.190 nan 0.000 0.457 122 F N 0.089 120.048 119.950 0.015 0.000 2.416 122 F HA 0.266 4.791 4.527 -0.003 0.000 0.296 122 F C 1.624 177.439 175.800 0.024 0.000 1.099 122 F CA -0.083 57.930 58.000 0.021 0.000 1.427 122 F CB -0.585 38.435 39.000 0.033 0.000 1.079 122 F HN 0.094 nan 8.300 nan 0.000 0.536 123 R N 0.065 120.677 120.500 0.188 0.000 3.776 123 R HA -0.184 4.158 4.340 0.004 0.000 0.312 123 R C -0.378 175.987 176.300 0.108 0.000 1.181 123 R CA 0.250 56.416 56.100 0.111 0.000 0.836 123 R CB -2.693 27.654 30.300 0.078 0.000 1.324 123 R HN 0.244 nan 8.270 nan 0.000 0.501 124 I N 1.661 122.316 120.570 0.142 0.000 2.517 124 I HA 0.151 4.323 4.170 0.004 0.000 0.285 124 I C 1.566 177.732 176.117 0.080 0.000 1.106 124 I CA 1.312 62.677 61.300 0.109 0.000 1.402 124 I CB 0.580 38.660 38.000 0.133 0.000 1.399 124 I HN 0.486 nan 8.210 nan 0.000 0.535 125 G N 0.000 108.832 108.800 0.054 0.000 5.446 125 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 125 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 125 G CA 0.000 45.123 45.100 0.038 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925