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 1pxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 K N 0.537 120.965 120.400 0.048 0.000 2.267 2 K HA 0.631 4.948 4.320 -0.004 0.000 0.282 2 K C 0.541 177.201 176.600 0.101 0.000 1.078 2 K CA -0.209 56.127 56.287 0.083 0.000 0.903 2 K CB 0.778 33.348 32.500 0.117 0.000 1.111 2 K HN 0.793 nan 8.250 nan 0.000 0.475 3 A N 4.339 127.202 122.820 0.073 0.000 2.407 3 A HA 0.407 4.724 4.320 -0.004 0.000 0.248 3 A C -0.491 177.159 177.584 0.110 0.000 1.082 3 A CA -0.249 51.805 52.037 0.028 0.000 0.785 3 A CB -0.158 18.869 19.000 0.045 0.000 1.020 3 A HN 0.736 nan 8.150 nan 0.000 0.489 4 F N -0.394 119.530 119.950 -0.042 0.000 2.626 4 F HA 0.776 5.301 4.527 -0.004 0.000 0.311 4 F C -1.092 174.711 175.800 0.005 0.000 1.088 4 F CA -1.273 56.681 58.000 -0.078 0.000 0.949 4 F CB 2.011 40.750 39.000 -0.435 0.000 1.322 4 F HN 0.392 nan 8.300 nan 0.000 0.461 5 D N 1.700 122.248 120.400 0.247 0.000 2.365 5 D HA 0.209 4.846 4.640 -0.004 0.000 0.235 5 D C -0.446 176.072 176.300 0.363 0.000 1.368 5 D CA -0.256 53.889 54.000 0.242 0.000 1.001 5 D CB 1.178 42.077 40.800 0.166 0.000 1.364 5 D HN 0.594 nan 8.370 nan 0.000 0.577 6 D N 2.120 122.819 120.400 0.499 0.000 2.224 6 D HA 0.194 4.831 4.640 -0.004 0.000 0.205 6 D C 1.372 177.776 176.300 0.174 0.000 0.965 6 D CA 1.571 55.852 54.000 0.468 0.000 0.852 6 D CB 0.061 41.261 40.800 0.667 0.000 0.947 6 D HN 0.754 nan 8.370 nan 0.000 0.494 7 G N 0.023 108.763 108.800 -0.100 0.000 2.627 7 G HA2 0.130 4.087 3.960 -0.004 0.000 0.214 7 G HA3 0.130 4.087 3.960 -0.004 0.000 0.214 7 G C -0.605 173.638 174.900 -1.096 0.000 1.331 7 G CA -0.334 44.405 45.100 -0.602 0.000 0.891 7 G HN 0.506 nan 8.290 nan 0.000 0.539 8 A N -0.707 121.444 122.820 -1.114 0.000 2.312 8 A HA 0.950 5.268 4.320 -0.004 0.000 0.326 8 A C -0.475 176.524 177.584 -0.976 0.000 1.172 8 A CA -0.115 51.417 52.037 -0.842 0.000 0.821 8 A CB 0.793 19.508 19.000 -0.475 0.000 1.166 8 A HN 1.256 nan 8.150 nan 0.000 0.493 9 F N -0.542 119.191 119.950 -0.362 0.000 2.953 9 F HA 0.465 4.989 4.527 -0.004 0.000 0.360 9 F C 1.550 177.293 175.800 -0.095 0.000 1.249 9 F CA -0.061 57.778 58.000 -0.269 0.000 1.063 9 F CB 1.193 39.990 39.000 -0.338 0.000 1.500 9 F HN 0.457 nan 8.300 nan 0.000 0.517 10 T N -0.777 113.897 114.554 0.201 0.000 3.044 10 T HA 0.529 4.876 4.350 -0.004 0.000 0.250 10 T C 0.339 175.174 174.700 0.225 0.000 1.081 10 T CA 0.486 62.682 62.100 0.161 0.000 1.040 10 T CB 0.142 69.103 68.868 0.155 0.000 0.962 10 T HN 0.870 nan 8.240 nan 0.000 0.506 11 G N 0.521 109.466 108.800 0.243 0.000 2.320 11 G HA2 0.513 4.470 3.960 -0.004 0.000 0.296 11 G HA3 0.513 4.470 3.960 -0.004 0.000 0.296 11 G C -2.223 172.780 174.900 0.172 0.000 1.306 11 G CA -1.060 44.203 45.100 0.272 0.000 0.836 11 G HN 0.220 nan 8.290 nan 0.000 0.517 12 I N 0.215 120.868 120.570 0.138 0.000 2.465 12 I HA 0.464 4.632 4.170 -0.004 0.000 0.291 12 I C 0.935 176.987 176.117 -0.108 0.000 1.014 12 I CA -0.778 60.522 61.300 0.000 0.000 1.093 12 I CB 2.507 40.568 38.000 0.101 0.000 1.267 12 I HN 0.611 nan 8.210 nan 0.000 0.431 13 R N 2.532 122.873 120.500 -0.266 0.000 2.191 13 R HA 0.258 4.595 4.340 -0.004 0.000 0.196 13 R C 0.138 176.322 176.300 -0.192 0.000 0.991 13 R CA 0.285 56.250 56.100 -0.226 0.000 1.075 13 R CB 0.797 30.911 30.300 -0.310 0.000 1.040 13 R HN 0.599 nan 8.270 nan 0.000 0.526 14 E N 0.439 120.469 120.200 -0.284 0.000 2.352 14 E HA 0.342 4.689 4.350 -0.004 0.000 0.280 14 E C -1.549 174.795 176.600 -0.427 0.000 0.930 14 E CA -0.473 55.739 56.400 -0.313 0.000 0.765 14 E CB 1.829 31.369 29.700 -0.267 0.000 1.219 14 E HN -0.041 nan 8.360 nan 0.000 0.434 15 I N 3.273 123.564 120.570 -0.465 0.000 2.436 15 I HA 0.379 4.546 4.170 -0.004 0.000 0.289 15 I C -0.752 175.060 176.117 -0.508 0.000 1.010 15 I CA -0.935 60.009 61.300 -0.593 0.000 1.098 15 I CB 1.783 39.356 38.000 -0.711 0.000 1.266 15 I HN 0.339 nan 8.210 nan 0.000 0.434 16 N N 7.587 125.960 118.700 -0.545 0.000 2.443 16 N HA 0.579 5.316 4.740 -0.004 0.000 0.269 16 N C -1.200 174.074 175.510 -0.393 0.000 0.985 16 N CA -0.467 52.342 53.050 -0.403 0.000 0.921 16 N CB 2.402 40.683 38.487 -0.344 0.000 1.195 16 N HN 0.362 nan 8.380 nan 0.000 0.492 17 L N -0.469 120.604 121.223 -0.250 0.000 2.303 17 L HA 0.869 5.206 4.340 -0.004 0.000 0.256 17 L C 0.070 176.911 176.870 -0.049 0.000 1.034 17 L CA -0.946 53.837 54.840 -0.096 0.000 0.832 17 L CB 1.537 43.648 42.059 0.086 0.000 1.403 17 L HN 0.407 nan 8.230 nan 0.000 0.419 18 S N -0.483 115.221 115.700 0.008 0.000 2.595 18 S HA 0.934 5.402 4.470 -0.004 0.000 0.281 18 S C -1.115 173.573 174.600 0.146 0.000 1.117 18 S CA -0.387 57.830 58.200 0.027 0.000 0.873 18 S CB 1.647 64.830 63.200 -0.028 0.000 1.108 18 S HN 1.460 nan 8.310 nan 0.000 0.477 19 Y N -0.661 119.737 120.300 0.164 0.000 2.725 19 Y HA 0.736 5.284 4.550 -0.004 0.000 0.333 19 Y C -1.621 174.553 175.900 0.457 0.000 1.242 19 Y CA -1.040 57.233 58.100 0.289 0.000 1.059 19 Y CB 1.064 39.648 38.460 0.206 0.000 1.306 19 Y HN 0.783 nan 8.280 nan 0.000 0.454 20 N N 1.248 120.308 118.700 0.599 0.000 2.430 20 N HA 0.237 4.975 4.740 -0.004 0.000 0.290 20 N C -0.585 175.159 175.510 0.390 0.000 1.063 20 N CA -0.602 52.653 53.050 0.341 0.000 0.883 20 N CB 2.287 40.929 38.487 0.259 0.000 1.465 20 N HN 0.904 nan 8.380 nan 0.000 0.493 21 K N 1.301 121.900 120.400 0.332 0.000 2.442 21 K HA -0.080 4.238 4.320 -0.004 0.000 0.199 21 K C 0.486 177.167 176.600 0.134 0.000 1.044 21 K CA 1.130 57.571 56.287 0.256 0.000 0.941 21 K CB 0.385 33.012 32.500 0.211 0.000 0.759 21 K HN 0.612 nan 8.250 nan 0.000 0.472 22 E N -0.661 119.608 120.200 0.116 0.000 2.460 22 E HA -0.030 4.318 4.350 -0.004 0.000 0.200 22 E C 1.269 177.886 176.600 0.028 0.000 1.011 22 E CA 0.862 57.299 56.400 0.061 0.000 0.912 22 E CB 0.716 30.449 29.700 0.055 0.000 0.953 22 E HN 0.379 nan 8.360 nan 0.000 0.494 23 T N -1.935 112.650 114.554 0.053 0.000 3.216 23 T HA 0.666 5.013 4.350 -0.004 0.000 0.167 23 T C 0.521 175.131 174.700 -0.150 0.000 0.905 23 T CA 0.222 62.255 62.100 -0.112 0.000 1.042 23 T CB 0.557 69.379 68.868 -0.075 0.000 1.787 23 T HN 0.068 nan 8.240 nan 0.000 0.355 24 A N -0.138 122.670 122.820 -0.019 0.000 2.588 24 A HA 0.672 4.989 4.320 -0.004 0.000 0.309 24 A C -1.768 176.012 177.584 0.326 0.000 1.173 24 A CA -0.815 51.266 52.037 0.072 0.000 0.631 24 A CB -0.084 18.843 19.000 -0.122 0.000 1.364 24 A HN 0.425 nan 8.150 nan 0.000 0.526 25 I N 1.148 121.866 120.570 0.247 0.000 2.634 25 I HA 0.433 4.601 4.170 -0.004 0.000 0.284 25 I C 1.366 177.516 176.117 0.055 0.000 1.124 25 I CA 1.198 62.611 61.300 0.189 0.000 1.417 25 I CB 1.017 39.092 38.000 0.125 0.000 1.396 25 I HN 0.828 nan 8.210 nan 0.000 0.571 26 G N 4.551 113.133 108.800 -0.363 0.000 2.710 26 G HA2 0.097 4.055 3.960 -0.004 0.000 0.215 26 G HA3 0.097 4.055 3.960 -0.004 0.000 0.215 26 G C 0.038 174.687 174.900 -0.418 0.000 1.345 26 G CA -0.080 44.503 45.100 -0.862 0.000 0.812 26 G HN 0.537 nan 8.290 nan 0.000 0.606 27 D N -0.327 119.865 120.400 -0.346 0.000 2.253 27 D HA 0.543 5.180 4.640 -0.004 0.000 0.249 27 D C -1.606 174.696 176.300 0.004 0.000 1.049 27 D CA 0.016 53.931 54.000 -0.143 0.000 0.929 27 D CB 2.502 43.215 40.800 -0.146 0.000 1.176 27 D HN 0.057 nan 8.370 nan 0.000 0.437 28 F N 1.107 120.938 119.950 -0.198 0.000 2.630 28 F HA 0.190 4.715 4.527 -0.003 0.000 0.325 28 F C -1.267 174.380 175.800 -0.255 0.000 1.184 28 F CA -0.428 57.446 58.000 -0.210 0.000 1.011 28 F CB 1.595 40.489 39.000 -0.177 0.000 1.268 28 F HN 0.080 nan 8.300 nan 0.000 0.480 29 Q N 5.206 124.537 119.800 -0.783 0.000 2.340 29 Q HA 0.718 5.056 4.340 -0.004 0.000 0.276 29 Q C -2.208 173.314 176.000 -0.797 0.000 1.048 29 Q CA -0.734 54.678 55.803 -0.651 0.000 0.832 29 Q CB 3.036 31.494 28.738 -0.466 0.000 1.373 29 Q HN 0.568 nan 8.270 nan 0.000 0.409 30 V N 2.189 121.721 119.914 -0.638 0.000 2.709 30 V HA 0.494 4.612 4.120 -0.004 0.000 0.308 30 V C -0.499 175.188 176.094 -0.678 0.000 1.062 30 V CA -0.809 61.042 62.300 -0.748 0.000 0.901 30 V CB 2.075 33.350 31.823 -0.913 0.000 1.003 30 V HN 0.591 nan 8.190 nan 0.000 0.425 31 V N 4.787 124.335 119.914 -0.611 0.000 2.350 31 V HA 0.447 4.564 4.120 -0.004 0.000 0.276 31 V C -0.673 175.109 176.094 -0.520 0.000 1.028 31 V CA -0.446 61.587 62.300 -0.445 0.000 0.860 31 V CB 0.783 32.414 31.823 -0.320 0.000 0.990 31 V HN 0.730 nan 8.190 nan 0.000 0.453 32 Y N 2.207 122.327 120.300 -0.299 0.000 2.480 32 Y HA 0.484 5.032 4.550 -0.004 0.000 0.323 32 Y C 0.391 176.115 175.900 -0.294 0.000 1.267 32 Y CA -0.664 57.231 58.100 -0.342 0.000 1.336 32 Y CB 0.967 38.985 38.460 -0.736 0.000 1.361 32 Y HN 0.618 nan 8.280 nan 0.000 0.518 33 D N 0.594 120.941 120.400 -0.089 0.000 2.192 33 D HA 0.400 5.038 4.640 -0.004 0.000 0.246 33 D C -1.786 174.553 176.300 0.065 0.000 1.042 33 D CA -0.452 53.432 54.000 -0.194 0.000 0.847 33 D CB 1.179 41.637 40.800 -0.571 0.000 1.186 33 D HN 0.333 nan 8.370 nan 0.000 0.461 34 L N 3.925 125.211 121.223 0.106 0.000 2.401 34 L HA 0.452 4.789 4.340 -0.004 0.000 0.263 34 L C -0.692 176.245 176.870 0.111 0.000 1.004 34 L CA -0.254 54.682 54.840 0.160 0.000 0.881 34 L CB -0.080 42.103 42.059 0.205 0.000 1.219 34 L HN 0.695 nan 8.230 nan 0.000 0.441 35 N N 3.878 122.641 118.700 0.105 0.000 2.727 35 N HA -0.197 4.541 4.740 -0.004 0.000 0.249 35 N C 0.950 176.526 175.510 0.111 0.000 1.048 35 N CA 0.867 53.975 53.050 0.098 0.000 0.714 35 N CB -1.021 37.505 38.487 0.065 0.000 0.959 35 N HN 1.167 nan 8.380 nan 0.000 0.544 36 G N -2.477 106.410 108.800 0.146 0.000 2.194 36 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.236 36 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.236 36 G C 0.021 174.988 174.900 0.111 0.000 0.987 36 G CA 0.284 45.482 45.100 0.163 0.000 0.635 36 G HN 0.497 nan 8.290 nan 0.000 0.520 37 S N 1.673 117.419 115.700 0.077 0.000 2.532 37 S HA 0.702 5.170 4.470 -0.004 0.000 0.301 37 S C -2.698 171.918 174.600 0.028 0.000 1.083 37 S CA -1.105 57.127 58.200 0.054 0.000 1.025 37 S CB 2.676 65.916 63.200 0.068 0.000 1.056 37 S HN 0.146 nan 8.310 nan 0.000 0.494 38 P HA 0.238 nan 4.420 nan 0.000 0.271 38 P C -1.439 175.873 177.300 0.021 0.000 1.216 38 P CA -0.136 62.936 63.100 -0.047 0.000 0.776 38 P CB 0.206 31.857 31.700 -0.083 0.000 0.881 39 Y N 2.846 123.080 120.300 -0.111 0.000 2.327 39 Y HA 0.374 4.922 4.550 -0.003 0.000 0.325 39 Y C -1.008 174.811 175.900 -0.135 0.000 0.999 39 Y CA -0.988 57.061 58.100 -0.086 0.000 1.195 39 Y CB 1.137 39.564 38.460 -0.055 0.000 1.132 39 Y HN 0.026 nan 8.280 nan 0.000 0.455 40 V N 6.675 126.305 119.914 -0.475 0.000 2.439 40 V HA 0.390 4.507 4.120 -0.004 0.000 0.271 40 V C 0.951 176.860 176.094 -0.308 0.000 1.040 40 V CA 0.152 62.245 62.300 -0.344 0.000 1.002 40 V CB 0.377 32.013 31.823 -0.310 0.000 1.000 40 V HN 0.961 nan 8.190 nan 0.000 0.477 41 G N 3.666 112.409 108.800 -0.095 0.000 2.537 41 G HA2 0.307 4.264 3.960 -0.004 0.000 0.273 41 G HA3 0.307 4.264 3.960 -0.004 0.000 0.273 41 G C -0.164 174.674 174.900 -0.105 0.000 1.189 41 G CA -0.487 44.663 45.100 0.083 0.000 0.881 41 G HN 0.562 nan 8.290 nan 0.000 0.535 42 Q N 0.091 119.849 119.800 -0.069 0.000 2.349 42 Q HA -0.034 4.304 4.340 -0.004 0.000 0.287 42 Q C 0.133 175.744 176.000 -0.648 0.000 1.044 42 Q CA 0.011 55.661 55.803 -0.255 0.000 0.918 42 Q CB 0.730 29.412 28.738 -0.093 0.000 1.242 42 Q HN 0.562 nan 8.270 nan 0.000 0.405 43 N N 2.622 121.036 118.700 -0.475 0.000 2.420 43 N HA -0.025 4.713 4.740 -0.004 0.000 0.262 43 N C -1.143 174.046 175.510 -0.535 0.000 1.144 43 N CA 0.118 52.877 53.050 -0.486 0.000 0.952 43 N CB 0.373 38.690 38.487 -0.283 0.000 1.081 43 N HN 0.272 nan 8.380 nan 0.000 0.480 44 H N 3.565 122.494 119.070 -0.234 0.000 2.690 44 H HA 0.275 4.829 4.556 -0.004 0.000 0.289 44 H C -0.102 175.128 175.328 -0.164 0.000 1.089 44 H CA -0.261 55.634 56.048 -0.255 0.000 1.299 44 H CB 0.478 29.868 29.762 -0.620 0.000 1.405 44 H HN 0.307 nan 8.280 nan 0.000 0.463 45 K N 1.573 121.956 120.400 -0.029 0.000 2.156 45 K HA 0.232 4.550 4.320 -0.004 0.000 0.254 45 K C 0.528 177.122 176.600 -0.010 0.000 0.950 45 K CA -0.654 55.606 56.287 -0.044 0.000 0.849 45 K CB 2.887 35.349 32.500 -0.063 0.000 1.100 45 K HN 0.461 nan 8.250 nan 0.000 0.434 46 S N 1.225 116.898 115.700 -0.045 0.000 2.584 46 S HA 0.047 4.515 4.470 -0.004 0.000 0.270 46 S C 1.067 175.676 174.600 0.014 0.000 1.346 46 S CA -0.342 57.846 58.200 -0.020 0.000 1.018 46 S CB 0.171 63.334 63.200 -0.061 0.000 0.899 46 S HN 0.544 nan 8.310 nan 0.000 0.542 47 F N 3.971 123.849 119.950 -0.121 0.000 2.325 47 F HA 0.189 4.714 4.527 -0.004 0.000 0.299 47 F C 0.731 176.373 175.800 -0.263 0.000 1.090 47 F CA 0.732 58.642 58.000 -0.151 0.000 1.392 47 F CB -0.007 38.941 39.000 -0.087 0.000 1.053 47 F HN 0.651 nan 8.300 nan 0.000 0.521 48 I N -1.693 118.700 120.570 -0.295 0.000 3.205 48 I HA 0.531 4.698 4.170 -0.004 0.000 0.310 48 I C -0.005 176.032 176.117 -0.133 0.000 1.089 48 I CA -0.580 60.511 61.300 -0.348 0.000 1.023 48 I CB 1.512 39.196 38.000 -0.526 0.000 1.269 48 I HN -0.064 nan 8.210 nan 0.000 0.512 49 T N -1.997 112.431 114.554 -0.209 0.000 2.927 49 T HA 0.737 5.084 4.350 -0.004 0.000 0.286 49 T C 0.349 174.810 174.700 -0.399 0.000 1.040 49 T CA -0.340 61.659 62.100 -0.168 0.000 1.010 49 T CB 1.207 69.989 68.868 -0.143 0.000 1.177 49 T HN 1.778 nan 8.240 nan 0.000 0.546 50 G N 0.410 109.000 108.800 -0.351 0.000 2.455 50 G HA2 0.037 3.995 3.960 -0.004 0.000 0.169 50 G HA3 0.037 3.995 3.960 -0.004 0.000 0.169 50 G C -0.648 173.893 174.900 -0.598 0.000 1.074 50 G CA -0.790 44.054 45.100 -0.427 0.000 0.796 50 G HN 0.642 nan 8.290 nan 0.000 0.489 51 F N 0.570 120.485 119.950 -0.059 0.000 2.547 51 F HA 0.585 5.109 4.527 -0.005 0.000 0.316 51 F C 0.724 176.427 175.800 -0.161 0.000 1.121 51 F CA -0.787 57.161 58.000 -0.085 0.000 0.911 51 F CB 2.067 41.050 39.000 -0.028 0.000 1.179 51 F HN 0.024 nan 8.300 nan 0.000 0.443 52 T N 5.103 119.587 114.554 -0.116 0.000 2.851 52 T HA 0.271 4.618 4.350 -0.004 0.000 0.298 52 T C -2.502 172.092 174.700 -0.177 0.000 0.977 52 T CA -1.074 60.902 62.100 -0.207 0.000 1.126 52 T CB 0.613 69.261 68.868 -0.367 0.000 0.916 52 T HN 0.227 nan 8.240 nan 0.000 0.529 53 P HA 0.452 nan 4.420 nan 0.000 0.282 53 P C -1.161 176.083 177.300 -0.094 0.000 1.249 53 P CA -0.512 62.536 63.100 -0.088 0.000 0.806 53 P CB 1.082 32.734 31.700 -0.079 0.000 0.984 54 V N 3.082 122.921 119.914 -0.126 0.000 2.638 54 V HA 0.413 4.530 4.120 -0.004 0.000 0.306 54 V C 0.063 176.034 176.094 -0.204 0.000 1.052 54 V CA -0.610 61.581 62.300 -0.182 0.000 0.885 54 V CB 2.115 33.700 31.823 -0.397 0.000 0.999 54 V HN 0.542 nan 8.190 nan 0.000 0.424 55 K N 4.749 125.054 120.400 -0.159 0.000 2.358 55 K HA 0.686 5.003 4.320 -0.004 0.000 0.260 55 K C -1.423 175.082 176.600 -0.159 0.000 0.956 55 K CA -0.572 55.612 56.287 -0.171 0.000 0.834 55 K CB 1.357 33.780 32.500 -0.128 0.000 1.102 55 K HN 0.675 nan 8.250 nan 0.000 0.431 56 I N 3.453 123.873 120.570 -0.250 0.000 2.371 56 I HA 0.151 4.318 4.170 -0.004 0.000 0.282 56 I C -0.603 175.316 176.117 -0.329 0.000 1.031 56 I CA -0.519 60.579 61.300 -0.337 0.000 1.180 56 I CB 1.839 39.535 38.000 -0.506 0.000 1.336 56 I HN 0.486 nan 8.210 nan 0.000 0.467 57 S N 7.225 122.796 115.700 -0.214 0.000 2.422 57 S HA 0.547 5.014 4.470 -0.004 0.000 0.308 57 S C -0.091 174.444 174.600 -0.109 0.000 1.097 57 S CA -0.572 57.541 58.200 -0.145 0.000 1.099 57 S CB 0.729 63.886 63.200 -0.071 0.000 0.976 57 S HN 0.363 nan 8.310 nan 0.000 0.471 58 L N 2.436 123.602 121.223 -0.095 0.000 2.334 58 L HA 0.375 4.712 4.340 -0.004 0.000 0.277 58 L C 0.417 177.337 176.870 0.083 0.000 1.075 58 L CA -0.749 54.088 54.840 -0.004 0.000 0.804 58 L CB 0.726 42.797 42.059 0.019 0.000 1.174 58 L HN 0.493 nan 8.230 nan 0.000 0.438 59 D N 2.219 122.680 120.400 0.103 0.000 2.608 59 D HA 0.051 4.688 4.640 -0.004 0.000 0.224 59 D C -0.237 176.146 176.300 0.138 0.000 1.123 59 D CA -0.283 53.780 54.000 0.105 0.000 1.030 59 D CB -0.330 40.513 40.800 0.072 0.000 1.093 59 D HN 0.184 nan 8.370 nan 0.000 0.497 60 F N 2.785 122.757 119.950 0.038 0.000 2.563 60 F HA 0.234 4.758 4.527 -0.005 0.000 0.363 60 F C -1.147 174.689 175.800 0.060 0.000 1.123 60 F CA -1.452 56.584 58.000 0.061 0.000 1.307 60 F CB 0.967 39.994 39.000 0.046 0.000 1.115 60 F HN 0.233 nan 8.300 nan 0.000 0.592 61 P HA 0.028 nan 4.420 nan 0.000 0.267 61 P C 0.829 177.976 177.300 -0.254 0.000 1.289 61 P CA 0.659 63.146 63.100 -1.021 0.000 0.866 61 P CB 0.163 31.125 31.700 -1.230 0.000 1.309 62 S N -0.666 114.972 115.700 -0.102 0.000 2.428 62 S HA -0.072 4.395 4.470 -0.004 0.000 0.230 62 S C 0.876 175.499 174.600 0.039 0.000 1.014 62 S CA 0.212 58.417 58.200 0.008 0.000 0.957 62 S CB -0.493 62.704 63.200 -0.004 0.000 0.784 62 S HN 0.313 nan 8.310 nan 0.000 0.499 63 E N 0.228 120.456 120.200 0.045 0.000 2.151 63 E HA 0.510 4.857 4.350 -0.004 0.000 0.275 63 E C -1.410 175.259 176.600 0.116 0.000 0.936 63 E CA -1.111 55.285 56.400 -0.007 0.000 0.777 63 E CB 0.973 30.702 29.700 0.049 0.000 1.108 63 E HN 0.549 nan 8.360 nan 0.000 0.401 64 Y N 1.540 121.917 120.300 0.127 0.000 2.571 64 Y HA 0.485 5.032 4.550 -0.004 0.000 0.341 64 Y C -0.865 175.139 175.900 0.173 0.000 1.076 64 Y CA -1.448 56.745 58.100 0.154 0.000 1.029 64 Y CB 0.388 38.931 38.460 0.138 0.000 1.308 64 Y HN 0.323 nan 8.280 nan 0.000 0.461 65 I N 3.425 124.227 120.570 0.387 0.000 2.648 65 I HA 0.071 4.239 4.170 -0.004 0.000 0.284 65 I C 0.683 177.035 176.117 0.391 0.000 1.153 65 I CA 0.559 62.074 61.300 0.359 0.000 1.426 65 I CB 0.772 39.016 38.000 0.405 0.000 1.381 65 I HN 0.845 nan 8.210 nan 0.000 0.571 66 M N 4.044 123.821 119.600 0.294 0.000 2.338 66 M HA 0.257 4.735 4.480 -0.004 0.000 0.276 66 M C 0.201 176.626 176.300 0.208 0.000 1.057 66 M CA 0.358 55.813 55.300 0.259 0.000 1.079 66 M CB 0.716 33.429 32.600 0.188 0.000 1.547 66 M HN 0.570 nan 8.290 nan 0.000 0.549 67 E N 0.702 121.034 120.200 0.221 0.000 2.354 67 E HA 0.427 4.774 4.350 -0.004 0.000 0.283 67 E C -1.849 174.874 176.600 0.204 0.000 0.938 67 E CA -0.423 56.085 56.400 0.180 0.000 0.777 67 E CB 2.798 32.563 29.700 0.109 0.000 1.222 67 E HN -0.116 nan 8.360 nan 0.000 0.423 68 V N 3.145 123.176 119.914 0.196 0.000 2.487 68 V HA 0.596 4.713 4.120 -0.004 0.000 0.298 68 V C -0.337 175.789 176.094 0.053 0.000 1.028 68 V CA -0.378 62.018 62.300 0.160 0.000 0.860 68 V CB 1.468 33.519 31.823 0.379 0.000 0.991 68 V HN 0.740 nan 8.190 nan 0.000 0.427 69 S N 2.841 118.434 115.700 -0.178 0.000 2.661 69 S HA 1.040 5.508 4.470 -0.004 0.000 0.285 69 S C -0.286 173.868 174.600 -0.744 0.000 1.138 69 S CA -0.119 57.783 58.200 -0.496 0.000 0.855 69 S CB 2.476 65.460 63.200 -0.360 0.000 1.136 69 S HN 1.479 nan 8.310 nan 0.000 0.484 70 G N -0.442 107.574 108.800 -1.307 0.000 2.348 70 G HA2 0.522 4.480 3.960 -0.004 0.000 0.296 70 G HA3 0.522 4.480 3.960 -0.004 0.000 0.296 70 G C -2.555 171.929 174.900 -0.694 0.000 1.258 70 G CA -0.678 43.976 45.100 -0.743 0.000 0.868 70 G HN 0.681 nan 8.290 nan 0.000 0.488 71 Y N -0.101 120.177 120.300 -0.036 0.000 2.492 71 Y HA 0.644 5.191 4.550 -0.004 0.000 0.346 71 Y C 0.324 176.391 175.900 0.278 0.000 0.997 71 Y CA -0.337 57.834 58.100 0.119 0.000 1.025 71 Y CB 2.907 41.381 38.460 0.023 0.000 1.263 71 Y HN 0.733 nan 8.280 nan 0.000 0.454 72 T N -0.484 114.314 114.554 0.407 0.000 2.856 72 T HA 0.949 5.297 4.350 -0.004 0.000 0.283 72 T C -0.172 174.652 174.700 0.206 0.000 1.008 72 T CA -0.621 61.650 62.100 0.285 0.000 0.997 72 T CB 1.890 70.892 68.868 0.223 0.000 0.992 72 T HN 0.999 nan 8.240 nan 0.000 0.454 73 G N 1.330 110.216 108.800 0.144 0.000 2.600 73 G HA2 0.461 4.419 3.960 -0.004 0.000 0.293 73 G HA3 0.461 4.419 3.960 -0.004 0.000 0.293 73 G C -1.601 173.333 174.900 0.055 0.000 1.408 73 G CA -1.008 44.148 45.100 0.093 0.000 0.782 73 G HN 0.720 nan 8.290 nan 0.000 0.482 74 N N -0.259 118.457 118.700 0.027 0.000 2.444 74 N HA 0.486 5.223 4.740 -0.004 0.000 0.271 74 N C -0.852 174.633 175.510 -0.042 0.000 1.069 74 N CA 0.033 53.087 53.050 0.007 0.000 0.965 74 N CB 1.900 40.386 38.487 -0.002 0.000 1.092 74 N HN 0.221 nan 8.380 nan 0.000 0.476 75 V N 1.533 121.410 119.914 -0.061 0.000 2.524 75 V HA 0.150 4.268 4.120 -0.004 0.000 0.297 75 V C 0.203 176.273 176.094 -0.039 0.000 1.035 75 V CA -0.744 61.450 62.300 -0.177 0.000 0.867 75 V CB 1.371 32.868 31.823 -0.544 0.000 1.004 75 V HN 0.822 nan 8.190 nan 0.000 0.426 76 S N 3.845 119.550 115.700 0.008 0.000 3.614 76 S HA -0.200 4.267 4.470 -0.004 0.000 0.360 76 S C 1.457 176.089 174.600 0.054 0.000 1.023 76 S CA 1.584 59.842 58.200 0.096 0.000 1.114 76 S CB -1.246 62.107 63.200 0.255 0.000 0.907 76 S HN 2.228 nan 8.310 nan 0.000 0.470 77 G N -1.401 107.366 108.800 -0.055 0.000 2.241 77 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.244 77 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.244 77 G C -0.160 174.497 174.900 -0.405 0.000 0.998 77 G CA 0.347 45.297 45.100 -0.250 0.000 0.621 77 G HN 0.719 nan 8.290 nan 0.000 0.519 78 Y N -0.325 120.013 120.300 0.064 0.000 2.509 78 Y HA 0.612 5.159 4.550 -0.004 0.000 0.341 78 Y C 0.636 176.582 175.900 0.077 0.000 1.038 78 Y CA -1.127 57.021 58.100 0.080 0.000 1.089 78 Y CB 2.134 40.665 38.460 0.119 0.000 1.241 78 Y HN 0.073 nan 8.280 nan 0.000 0.468 79 V N 4.225 124.291 119.914 0.254 0.000 2.530 79 V HA 0.441 4.559 4.120 -0.004 0.000 0.282 79 V C -0.077 176.144 176.094 0.211 0.000 1.048 79 V CA -0.359 62.048 62.300 0.179 0.000 0.997 79 V CB 0.503 32.413 31.823 0.145 0.000 0.987 79 V HN 0.607 nan 8.190 nan 0.000 0.477 80 V N 2.982 122.999 119.914 0.173 0.000 3.181 80 V HA 0.664 4.782 4.120 -0.004 0.000 0.308 80 V C -0.523 175.678 176.094 0.178 0.000 1.214 80 V CA -0.975 61.442 62.300 0.194 0.000 1.053 80 V CB 2.097 34.045 31.823 0.208 0.000 1.069 80 V HN 0.363 nan 8.190 nan 0.000 0.441 81 V N 2.486 122.518 119.914 0.198 0.000 2.389 81 V HA 0.389 4.507 4.120 -0.004 0.000 0.264 81 V C 1.324 177.522 176.094 0.174 0.000 1.049 81 V CA -0.041 62.392 62.300 0.221 0.000 0.932 81 V CB 0.237 32.181 31.823 0.201 0.000 1.011 81 V HN 0.922 nan 8.190 nan 0.000 0.475 82 R N 2.358 122.963 120.500 0.174 0.000 2.254 82 R HA 0.211 4.549 4.340 -0.004 0.000 0.195 82 R C 0.691 177.054 176.300 0.106 0.000 0.957 82 R CA 0.314 56.477 56.100 0.106 0.000 1.024 82 R CB 0.534 30.870 30.300 0.061 0.000 0.952 82 R HN 0.592 nan 8.270 nan 0.000 0.484 83 S N -0.004 115.787 115.700 0.152 0.000 2.537 83 S HA 0.588 5.055 4.470 -0.004 0.000 0.270 83 S C -1.700 172.948 174.600 0.080 0.000 1.142 83 S CA -0.737 57.517 58.200 0.090 0.000 0.870 83 S CB 1.261 64.511 63.200 0.083 0.000 1.112 83 S HN 0.054 nan 8.310 nan 0.000 0.466 84 L N 2.296 123.519 121.223 0.001 0.000 2.445 84 L HA 0.648 4.986 4.340 -0.004 0.000 0.262 84 L C -0.922 175.829 176.870 -0.199 0.000 0.974 84 L CA -0.575 54.190 54.840 -0.124 0.000 0.822 84 L CB 2.778 44.753 42.059 -0.140 0.000 1.339 84 L HN 0.654 nan 8.230 nan 0.000 0.409 85 T N 1.717 116.048 114.554 -0.373 0.000 2.921 85 T HA 0.622 4.970 4.350 -0.004 0.000 0.297 85 T C -1.157 173.329 174.700 -0.357 0.000 1.013 85 T CA -0.372 61.559 62.100 -0.281 0.000 0.990 85 T CB 1.116 69.866 68.868 -0.197 0.000 1.023 85 T HN 0.119 nan 8.240 nan 0.000 0.447 86 F N 2.469 122.530 119.950 0.184 0.000 2.449 86 F HA 0.536 5.061 4.527 -0.003 0.000 0.342 86 F C 0.363 176.323 175.800 0.268 0.000 1.127 86 F CA -0.972 57.181 58.000 0.255 0.000 0.975 86 F CB 1.651 40.830 39.000 0.297 0.000 1.146 86 F HN 0.236 nan 8.300 nan 0.000 0.444 87 K N 2.838 123.446 120.400 0.348 0.000 2.274 87 K HA 0.570 4.888 4.320 -0.004 0.000 0.262 87 K C -0.227 176.524 176.600 0.250 0.000 0.961 87 K CA -0.383 56.047 56.287 0.239 0.000 0.833 87 K CB 1.232 33.803 32.500 0.119 0.000 1.102 87 K HN 0.789 nan 8.250 nan 0.000 0.436 88 T N -0.230 114.460 114.554 0.226 0.000 2.889 88 T HA 0.182 4.529 4.350 -0.004 0.000 0.278 88 T C 1.136 175.831 174.700 -0.008 0.000 0.995 88 T CA -0.679 61.498 62.100 0.129 0.000 0.966 88 T CB 0.751 69.725 68.868 0.178 0.000 1.237 88 T HN 0.672 nan 8.240 nan 0.000 0.591 89 N N 0.072 118.664 118.700 -0.180 0.000 2.512 89 N HA -0.046 4.691 4.740 -0.004 0.000 0.183 89 N C 1.120 176.570 175.510 -0.100 0.000 1.073 89 N CA 0.596 53.534 53.050 -0.187 0.000 0.911 89 N CB -0.177 38.077 38.487 -0.388 0.000 0.964 89 N HN 0.629 nan 8.380 nan 0.000 0.447 90 K N 0.008 120.372 120.400 -0.060 0.000 2.190 90 K HA 0.100 4.418 4.320 -0.004 0.000 0.202 90 K C 0.654 177.228 176.600 -0.044 0.000 1.045 90 K CA 0.718 56.987 56.287 -0.029 0.000 0.976 90 K CB 0.361 32.868 32.500 0.012 0.000 0.849 90 K HN 0.360 nan 8.250 nan 0.000 0.468 91 K N -0.560 119.805 120.400 -0.058 0.000 2.454 91 K HA 0.297 4.614 4.320 -0.004 0.000 0.279 91 K C -1.315 175.157 176.600 -0.213 0.000 1.020 91 K CA -0.883 55.302 56.287 -0.171 0.000 0.850 91 K CB 1.508 33.837 32.500 -0.285 0.000 1.529 91 K HN -0.299 nan 8.250 nan 0.000 0.390 92 T N 1.226 115.608 114.554 -0.288 0.000 2.794 92 T HA 0.437 4.785 4.350 -0.004 0.000 0.280 92 T C -1.543 172.949 174.700 -0.347 0.000 0.987 92 T CA -0.375 61.610 62.100 -0.191 0.000 0.993 92 T CB 0.204 69.007 68.868 -0.107 0.000 0.939 92 T HN 0.348 nan 8.240 nan 0.000 0.449 93 Y N 1.859 122.210 120.300 0.086 0.000 2.356 93 Y HA 0.610 5.157 4.550 -0.004 0.000 0.334 93 Y C 0.939 176.723 175.900 -0.195 0.000 0.958 93 Y CA -0.142 58.028 58.100 0.116 0.000 1.196 93 Y CB 1.418 40.093 38.460 0.359 0.000 1.137 93 Y HN 1.093 nan 8.280 nan 0.000 0.485 94 G N 3.463 111.928 108.800 -0.558 0.000 2.362 94 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.517 94 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.517 94 G C -3.033 171.583 174.900 -0.475 0.000 1.256 94 G CA -1.420 43.038 45.100 -1.071 0.000 1.027 94 G HN 0.448 nan 8.290 nan 0.000 0.491 95 P HA 0.469 nan 4.420 nan 0.000 0.271 95 P C -1.455 175.528 177.300 -0.528 0.000 1.218 95 P CA 0.169 63.028 63.100 -0.401 0.000 0.780 95 P CB 0.380 31.959 31.700 -0.201 0.000 0.901 96 Y N 0.811 120.979 120.300 -0.220 0.000 2.328 96 Y HA 0.563 5.110 4.550 -0.004 0.000 0.336 96 Y C 1.290 176.789 175.900 -0.669 0.000 0.960 96 Y CA 0.474 58.234 58.100 -0.566 0.000 1.134 96 Y CB 1.595 39.860 38.460 -0.325 0.000 1.166 96 Y HN 0.929 nan 8.280 nan 0.000 0.464 97 G N 0.684 108.971 108.800 -0.856 0.000 2.384 97 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.200 97 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.200 97 G C -1.836 173.000 174.900 -0.106 0.000 1.205 97 G CA -0.712 44.217 45.100 -0.286 0.000 1.116 97 G HN 0.542 nan 8.290 nan 0.000 0.547 98 V N 1.306 121.192 119.914 -0.048 0.000 2.370 98 V HA 0.563 4.681 4.120 -0.004 0.000 0.283 98 V C 0.962 176.922 176.094 -0.223 0.000 1.023 98 V CA 0.308 62.551 62.300 -0.094 0.000 0.857 98 V CB 1.151 32.941 31.823 -0.055 0.000 0.985 98 V HN 1.436 nan 8.190 nan 0.000 0.443 99 T N 0.547 114.887 114.554 -0.356 0.000 4.098 99 T HA 0.416 4.764 4.350 -0.004 0.000 0.291 99 T C 0.207 174.298 174.700 -1.015 0.000 1.440 99 T CA -0.266 61.330 62.100 -0.840 0.000 1.164 99 T CB -0.414 68.103 68.868 -0.585 0.000 1.313 99 T HN 0.499 nan 8.240 nan 0.000 0.951 100 S N 0.473 115.735 115.700 -0.731 0.000 2.540 100 S HA 0.900 5.367 4.470 -0.004 0.000 0.275 100 S C 0.426 174.984 174.600 -0.069 0.000 1.123 100 S CA -0.183 57.803 58.200 -0.357 0.000 0.907 100 S CB 1.944 65.039 63.200 -0.175 0.000 1.081 100 S HN 1.198 nan 8.310 nan 0.000 0.476 101 G N 1.419 110.276 108.800 0.096 0.000 2.341 101 G HA2 -0.009 3.949 3.960 -0.004 0.000 0.196 101 G HA3 -0.009 3.949 3.960 -0.004 0.000 0.196 101 G C -0.960 174.117 174.900 0.294 0.000 1.231 101 G CA -0.542 44.670 45.100 0.187 0.000 1.155 101 G HN 0.819 nan 8.290 nan 0.000 0.529 102 T N 4.361 119.062 114.554 0.247 0.000 2.744 102 T HA 0.643 4.991 4.350 -0.004 0.000 0.291 102 T C -2.169 172.569 174.700 0.064 0.000 0.957 102 T CA -0.495 61.697 62.100 0.154 0.000 1.002 102 T CB 1.989 70.923 68.868 0.111 0.000 0.919 102 T HN 0.581 nan 8.240 nan 0.000 0.468 103 P HA 0.479 nan 4.420 nan 0.000 0.276 103 P C -1.044 176.154 177.300 -0.169 0.000 1.244 103 P CA -0.530 62.231 63.100 -0.565 0.000 0.801 103 P CB 0.645 31.931 31.700 -0.690 0.000 1.006 104 F N -0.917 118.881 119.950 -0.255 0.000 2.631 104 F HA 0.687 5.211 4.527 -0.004 0.000 0.308 104 F C -1.515 174.223 175.800 -0.104 0.000 1.097 104 F CA -1.166 56.760 58.000 -0.123 0.000 0.952 104 F CB 1.471 40.435 39.000 -0.060 0.000 1.307 104 F HN 0.490 nan 8.300 nan 0.000 0.450 105 N N 1.516 120.262 118.700 0.077 0.000 2.446 105 N HA 0.573 5.310 4.740 -0.004 0.000 0.272 105 N C -2.570 173.015 175.510 0.125 0.000 1.127 105 N CA -1.019 52.030 53.050 -0.002 0.000 0.896 105 N CB 2.421 40.844 38.487 -0.107 0.000 1.658 105 N HN 0.966 nan 8.380 nan 0.000 0.483 106 L N 1.718 123.031 121.223 0.150 0.000 2.417 106 L HA 0.677 5.015 4.340 -0.004 0.000 0.259 106 L C -2.932 174.009 176.870 0.119 0.000 1.023 106 L CA -1.591 53.332 54.840 0.137 0.000 0.901 106 L CB 1.175 43.336 42.059 0.170 0.000 1.227 106 L HN 0.548 nan 8.230 nan 0.000 0.454 107 P HA 0.409 nan 4.420 nan 0.000 0.288 107 P C -1.125 176.231 177.300 0.092 0.000 1.267 107 P CA -0.325 62.827 63.100 0.086 0.000 0.815 107 P CB 1.222 32.957 31.700 0.058 0.000 0.989 108 I N 2.823 123.460 120.570 0.112 0.000 2.418 108 I HA 0.221 4.389 4.170 -0.004 0.000 0.287 108 I C 1.237 177.415 176.117 0.101 0.000 1.008 108 I CA -0.379 60.984 61.300 0.105 0.000 1.104 108 I CB 1.332 39.410 38.000 0.131 0.000 1.264 108 I HN 0.441 nan 8.210 nan 0.000 0.438 109 E N 3.493 123.738 120.200 0.074 0.000 2.086 109 E HA -0.049 4.299 4.350 -0.004 0.000 0.190 109 E C 0.183 176.822 176.600 0.066 0.000 0.975 109 E CA 0.842 57.283 56.400 0.068 0.000 0.813 109 E CB 0.344 30.072 29.700 0.047 0.000 0.768 109 E HN 0.514 nan 8.360 nan 0.000 0.457 110 N N -0.865 117.865 118.700 0.050 0.000 2.369 110 N HA 0.415 5.153 4.740 -0.004 0.000 0.287 110 N C -0.958 174.564 175.510 0.020 0.000 1.067 110 N CA 0.474 53.542 53.050 0.029 0.000 0.888 110 N CB 2.060 40.558 38.487 0.019 0.000 1.616 110 N HN 0.175 nan 8.380 nan 0.000 0.482 111 G N 0.692 109.488 108.800 -0.006 0.000 2.371 111 G HA2 0.164 4.121 3.960 -0.004 0.000 0.663 111 G HA3 0.164 4.121 3.960 -0.004 0.000 0.663 111 G C -2.136 172.758 174.900 -0.010 0.000 1.311 111 G CA -0.806 44.291 45.100 -0.005 0.000 0.985 111 G HN 0.558 nan 8.290 nan 0.000 0.566 112 L N -0.487 120.746 121.223 0.016 0.000 2.434 112 L HA 0.630 4.967 4.340 -0.004 0.000 0.260 112 L C 0.084 177.012 176.870 0.095 0.000 0.983 112 L CA -1.000 53.870 54.840 0.050 0.000 0.820 112 L CB 2.376 44.450 42.059 0.025 0.000 1.361 112 L HN 0.580 nan 8.230 nan 0.000 0.410 113 I N 2.335 122.988 120.570 0.138 0.000 2.416 113 I HA 0.111 4.279 4.170 -0.004 0.000 0.288 113 I C 0.785 176.984 176.117 0.137 0.000 1.051 113 I CA -0.157 61.209 61.300 0.111 0.000 1.375 113 I CB 1.318 39.390 38.000 0.121 0.000 1.407 113 I HN 0.462 nan 8.210 nan 0.000 0.516 114 V N 2.345 122.336 119.914 0.129 0.000 3.252 114 V HA 0.699 4.817 4.120 -0.004 0.000 0.320 114 V C 0.293 176.502 176.094 0.191 0.000 1.459 114 V CA 0.023 62.433 62.300 0.183 0.000 1.095 114 V CB -0.024 31.870 31.823 0.119 0.000 0.997 114 V HN 0.861 nan 8.190 nan 0.000 0.469 115 G N -0.290 108.601 108.800 0.152 0.000 2.387 115 G HA2 0.579 4.536 3.960 -0.004 0.000 0.294 115 G HA3 0.579 4.536 3.960 -0.004 0.000 0.294 115 G C -1.912 173.113 174.900 0.209 0.000 1.509 115 G CA -0.583 44.639 45.100 0.203 0.000 0.806 115 G HN 0.091 nan 8.290 nan 0.000 0.546 116 F N 0.352 120.702 119.950 0.666 0.000 2.588 116 F HA 0.791 5.316 4.527 -0.004 0.000 0.314 116 F C 0.340 176.502 175.800 0.604 0.000 1.069 116 F CA -0.687 57.733 58.000 0.701 0.000 0.931 116 F CB 3.045 42.561 39.000 0.861 0.000 1.260 116 F HN 0.671 nan 8.300 nan 0.000 0.465 117 K N 0.762 121.483 120.400 0.534 0.000 2.536 117 K HA 0.959 5.276 4.320 -0.004 0.000 0.269 117 K C -0.934 175.403 176.600 -0.439 0.000 0.965 117 K CA -1.003 55.277 56.287 -0.012 0.000 0.860 117 K CB 2.637 35.202 32.500 0.109 0.000 1.423 117 K HN 0.867 nan 8.250 nan 0.000 0.438 118 G N -0.051 108.003 108.800 -1.242 0.000 2.392 118 G HA2 0.386 4.343 3.960 -0.004 0.000 0.260 118 G HA3 0.386 4.343 3.960 -0.004 0.000 0.260 118 G C -1.701 172.557 174.900 -1.071 0.000 1.226 118 G CA -0.125 44.413 45.100 -0.937 0.000 0.913 118 G HN 0.749 nan 8.290 nan 0.000 0.483 119 S N -1.084 114.133 115.700 -0.804 0.000 2.535 119 S HA 0.740 5.207 4.470 -0.004 0.000 0.272 119 S C -1.668 172.862 174.600 -0.117 0.000 1.149 119 S CA -0.626 57.312 58.200 -0.436 0.000 0.888 119 S CB 1.200 63.948 63.200 -0.753 0.000 1.110 119 S HN 0.805 nan 8.310 nan 0.000 0.463 120 I N 3.697 124.309 120.570 0.069 0.000 2.534 120 I HA 0.502 4.670 4.170 -0.004 0.000 0.288 120 I C 0.838 177.002 176.117 0.079 0.000 1.077 120 I CA -0.712 60.642 61.300 0.091 0.000 1.051 120 I CB 2.098 40.172 38.000 0.124 0.000 1.234 120 I HN 0.817 nan 8.210 nan 0.000 0.425 121 G N 3.572 112.416 108.800 0.074 0.000 2.508 121 G HA2 0.027 3.985 3.960 -0.004 0.000 0.217 121 G HA3 0.027 3.985 3.960 -0.004 0.000 0.217 121 G C 0.491 175.481 174.900 0.150 0.000 2.004 121 G CA 0.586 45.728 45.100 0.071 0.000 0.750 121 G HN 0.443 nan 8.290 nan 0.000 0.730 122 Y N -0.718 119.426 120.300 -0.260 0.000 2.436 122 Y HA 0.343 4.891 4.550 -0.004 0.000 0.288 122 Y C 0.733 176.207 175.900 -0.712 0.000 1.112 122 Y CA -0.759 56.972 58.100 -0.616 0.000 1.220 122 Y CB 0.346 38.006 38.460 -1.333 0.000 1.073 122 Y HN 0.156 nan 8.280 nan 0.000 0.552 123 W N -1.291 120.176 121.300 0.279 0.000 3.017 123 W HA 0.371 5.028 4.660 -0.004 0.000 0.341 123 W C -0.991 175.571 176.519 0.071 0.000 1.180 123 W CA -1.675 55.756 57.345 0.144 0.000 1.097 123 W CB 0.738 30.315 29.460 0.194 0.000 1.468 123 W HN -0.461 nan 8.180 nan 0.000 0.584 124 L N 2.946 124.331 121.223 0.269 0.000 2.530 124 L HA 0.045 4.383 4.340 -0.004 0.000 0.273 124 L C 1.018 177.978 176.870 0.149 0.000 1.141 124 L CA 0.944 55.864 54.840 0.132 0.000 0.905 124 L CB -0.240 41.849 42.059 0.050 0.000 1.202 124 L HN 0.251 nan 8.230 nan 0.000 0.473 125 D N 4.496 124.928 120.400 0.053 0.000 2.103 125 D HA -0.063 4.575 4.640 -0.004 0.000 0.199 125 D C -0.252 176.143 176.300 0.157 0.000 0.978 125 D CA 1.799 55.850 54.000 0.085 0.000 0.829 125 D CB 0.067 40.861 40.800 -0.011 0.000 0.981 125 D HN 0.622 nan 8.370 nan 0.000 0.464 126 Y N -1.326 119.047 120.300 0.122 0.000 2.750 126 Y HA 0.490 5.037 4.550 -0.004 0.000 0.335 126 Y C -1.511 174.500 175.900 0.185 0.000 1.252 126 Y CA -2.125 56.042 58.100 0.112 0.000 1.064 126 Y CB 0.596 39.055 38.460 -0.003 0.000 1.321 126 Y HN -0.124 nan 8.280 nan 0.000 0.451 127 F N -1.076 118.954 119.950 0.134 0.000 2.693 127 F HA 0.903 5.427 4.527 -0.004 0.000 0.309 127 F C -1.641 174.204 175.800 0.076 0.000 1.129 127 F CA -1.246 56.790 58.000 0.059 0.000 0.948 127 F CB 1.616 40.616 39.000 -0.000 0.000 1.315 127 F HN 0.598 nan 8.300 nan 0.000 0.447 128 S N 2.169 117.835 115.700 -0.057 0.000 2.595 128 S HA 0.842 5.309 4.470 -0.004 0.000 0.281 128 S C -1.091 173.525 174.600 0.027 0.000 1.117 128 S CA -0.924 57.160 58.200 -0.193 0.000 0.873 128 S CB 2.024 65.126 63.200 -0.163 0.000 1.108 128 S HN 0.699 nan 8.310 nan 0.000 0.477 129 M N 1.774 121.332 119.600 -0.071 0.000 2.464 129 M HA 0.475 4.953 4.480 -0.004 0.000 0.308 129 M C -1.778 174.495 176.300 -0.045 0.000 1.127 129 M CA -0.544 54.744 55.300 -0.019 0.000 0.913 129 M CB 1.673 34.253 32.600 -0.033 0.000 1.689 129 M HN 0.588 nan 8.290 nan 0.000 0.445 130 Y N 2.747 122.995 120.300 -0.088 0.000 2.316 130 Y HA 0.572 5.120 4.550 -0.004 0.000 0.331 130 Y C -0.307 175.568 175.900 -0.042 0.000 1.083 130 Y CA -0.227 57.843 58.100 -0.050 0.000 1.206 130 Y CB 0.720 39.160 38.460 -0.033 0.000 1.195 130 Y HN 0.452 nan 8.280 nan 0.000 0.497 131 L N 2.526 123.809 121.223 0.100 0.000 2.354 131 L HA 0.755 5.093 4.340 -0.004 0.000 0.269 131 L C -0.205 176.702 176.870 0.062 0.000 1.005 131 L CA -0.717 54.164 54.840 0.068 0.000 0.819 131 L CB 2.172 44.251 42.059 0.034 0.000 1.311 131 L HN 0.610 nan 8.230 nan 0.000 0.423 132 S N 1.114 116.845 115.700 0.052 0.000 2.588 132 S HA 0.671 5.139 4.470 -0.004 0.000 0.269 132 S C -0.991 173.620 174.600 0.020 0.000 1.157 132 S CA -0.595 57.627 58.200 0.035 0.000 0.824 132 S CB 1.370 64.594 63.200 0.040 0.000 1.126 132 S HN 0.471 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.228 121.223 0.008 0.000 2.949 133 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 133 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502