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 1jac_1_G 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.970 174.900 0.117 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 K N 0.680 121.173 120.400 0.156 0.000 2.248 2 K HA 0.607 4.927 4.320 0.000 0.000 0.281 2 K C 0.471 177.146 176.600 0.126 0.000 1.054 2 K CA -0.194 56.214 56.287 0.201 0.000 0.903 2 K CB 0.998 33.681 32.500 0.305 0.000 1.077 2 K HN 0.789 nan 8.250 nan 0.000 0.474 3 A N 4.620 127.499 122.820 0.099 0.000 2.425 3 A HA 0.397 4.717 4.320 0.000 0.000 0.249 3 A C -0.381 177.275 177.584 0.120 0.000 1.084 3 A CA -0.309 51.748 52.037 0.034 0.000 0.781 3 A CB -0.132 18.899 19.000 0.052 0.000 1.019 3 A HN 0.700 nan 8.150 nan 0.000 0.490 4 F N -0.398 119.505 119.950 -0.078 0.000 2.640 4 F HA 0.845 5.372 4.527 0.000 0.000 0.324 4 F C -0.848 174.956 175.800 0.008 0.000 1.077 4 F CA -1.342 56.600 58.000 -0.095 0.000 0.965 4 F CB 1.956 40.666 39.000 -0.485 0.000 1.351 4 F HN 0.401 nan 8.300 nan 0.000 0.487 5 D N 0.808 121.389 120.400 0.301 0.000 2.300 5 D HA 0.169 4.809 4.640 0.000 0.000 0.218 5 D C -0.627 175.907 176.300 0.391 0.000 1.326 5 D CA -0.231 53.935 54.000 0.277 0.000 0.942 5 D CB 0.948 41.858 40.800 0.184 0.000 1.495 5 D HN 0.561 nan 8.370 nan 0.000 0.545 6 D N 1.952 122.665 120.400 0.521 0.000 2.149 6 D HA 0.236 4.876 4.640 0.000 0.000 0.201 6 D C 1.417 177.848 176.300 0.219 0.000 0.972 6 D CA 1.793 56.098 54.000 0.509 0.000 0.835 6 D CB 0.061 41.300 40.800 0.731 0.000 0.966 6 D HN 0.757 nan 8.370 nan 0.000 0.476 7 G N -0.106 108.653 108.800 -0.069 0.000 2.472 7 G HA2 0.185 4.145 3.960 0.000 0.000 0.205 7 G HA3 0.185 4.145 3.960 0.000 0.000 0.205 7 G C -0.936 173.331 174.900 -1.055 0.000 1.270 7 G CA -0.238 44.499 45.100 -0.605 0.000 0.974 7 G HN 0.541 nan 8.290 nan 0.000 0.542 8 A N -0.688 121.501 122.820 -1.051 0.000 2.331 8 A HA 0.933 5.253 4.320 0.000 0.000 0.320 8 A C -0.555 176.511 177.584 -0.863 0.000 1.138 8 A CA -0.282 51.292 52.037 -0.771 0.000 0.790 8 A CB 0.843 19.555 19.000 -0.480 0.000 1.206 8 A HN 1.197 nan 8.150 nan 0.000 0.470 9 F N -0.071 119.685 119.950 -0.323 0.000 2.846 9 F HA 0.528 5.055 4.527 0.000 0.000 0.388 9 F C 1.875 177.633 175.800 -0.070 0.000 1.259 9 F CA 0.283 58.145 58.000 -0.231 0.000 1.118 9 F CB 0.887 39.722 39.000 -0.275 0.000 1.512 9 F HN 0.495 nan 8.300 nan 0.000 0.502 10 T N -2.108 112.572 114.554 0.210 0.000 3.069 10 T HA 0.620 4.971 4.350 0.000 0.000 0.252 10 T C 0.292 175.156 174.700 0.274 0.000 1.053 10 T CA 0.275 62.481 62.100 0.178 0.000 0.964 10 T CB -0.453 68.502 68.868 0.144 0.000 1.005 10 T HN 1.011 nan 8.240 nan 0.000 0.532 11 G N 0.514 109.510 108.800 0.327 0.000 2.324 11 G HA2 0.442 4.402 3.960 0.000 0.000 0.293 11 G HA3 0.442 4.402 3.960 0.000 0.000 0.293 11 G C -2.177 172.951 174.900 0.379 0.000 1.297 11 G CA -1.082 44.279 45.100 0.435 0.000 0.853 11 G HN 0.327 nan 8.290 nan 0.000 0.535 12 I N 0.227 121.043 120.570 0.410 0.000 2.436 12 I HA 0.467 4.637 4.170 0.000 0.000 0.289 12 I C 0.969 177.195 176.117 0.181 0.000 1.010 12 I CA -0.775 60.651 61.300 0.210 0.000 1.098 12 I CB 2.469 40.600 38.000 0.219 0.000 1.266 12 I HN 0.622 nan 8.210 nan 0.000 0.434 13 R N 2.634 123.096 120.500 -0.063 0.000 2.167 13 R HA 0.241 4.582 4.340 0.000 0.000 0.201 13 R C 0.086 176.332 176.300 -0.090 0.000 1.024 13 R CA 0.295 56.362 56.100 -0.055 0.000 1.053 13 R CB 0.734 30.899 30.300 -0.225 0.000 0.987 13 R HN 0.615 nan 8.270 nan 0.000 0.493 14 E N 0.595 120.676 120.200 -0.199 0.000 2.354 14 E HA 0.269 4.619 4.350 0.000 0.000 0.283 14 E C -1.521 174.852 176.600 -0.379 0.000 0.938 14 E CA -0.436 55.809 56.400 -0.259 0.000 0.777 14 E CB 1.598 31.164 29.700 -0.223 0.000 1.222 14 E HN -0.023 nan 8.360 nan 0.000 0.423 15 I N 3.520 123.820 120.570 -0.450 0.000 2.406 15 I HA 0.366 4.536 4.170 0.000 0.000 0.290 15 I C -0.536 175.253 176.117 -0.547 0.000 0.999 15 I CA -0.973 59.967 61.300 -0.599 0.000 1.124 15 I CB 1.645 39.185 38.000 -0.765 0.000 1.289 15 I HN 0.363 nan 8.210 nan 0.000 0.441 16 N N 7.447 125.802 118.700 -0.575 0.000 2.558 16 N HA 0.391 5.131 4.740 0.000 0.000 0.242 16 N C -0.740 174.472 175.510 -0.497 0.000 0.979 16 N CA -0.440 52.338 53.050 -0.453 0.000 0.931 16 N CB 2.027 40.294 38.487 -0.368 0.000 1.122 16 N HN 0.408 nan 8.380 nan 0.000 0.508 17 L N -0.462 120.518 121.223 -0.404 0.000 2.421 17 L HA 0.848 5.189 4.340 0.000 0.000 0.267 17 L C 0.196 176.964 176.870 -0.171 0.000 1.036 17 L CA -0.696 53.976 54.840 -0.280 0.000 0.829 17 L CB 1.032 43.016 42.059 -0.126 0.000 1.437 17 L HN 0.156 nan 8.230 nan 0.000 0.488 18 S N -1.380 114.274 115.700 -0.077 0.000 2.537 18 S HA 0.790 5.260 4.470 0.000 0.000 0.271 18 S C -1.737 172.905 174.600 0.069 0.000 1.148 18 S CA -0.359 57.804 58.200 -0.063 0.000 0.868 18 S CB 0.912 64.010 63.200 -0.171 0.000 1.115 18 S HN 1.021 nan 8.310 nan 0.000 0.461 19 Y N 1.290 121.659 120.300 0.116 0.000 2.670 19 Y HA 0.783 5.333 4.550 0.000 0.000 0.334 19 Y C -1.164 174.997 175.900 0.435 0.000 1.185 19 Y CA -1.119 57.141 58.100 0.267 0.000 1.053 19 Y CB 0.867 39.441 38.460 0.189 0.000 1.298 19 Y HN 0.552 nan 8.280 nan 0.000 0.459 20 N N 0.711 119.736 118.700 0.541 0.000 2.249 20 N HA 0.312 5.052 4.740 0.000 0.000 0.296 20 N C -0.527 175.189 175.510 0.343 0.000 1.051 20 N CA -0.784 52.438 53.050 0.287 0.000 0.815 20 N CB 2.367 40.981 38.487 0.212 0.000 1.487 20 N HN 0.749 nan 8.380 nan 0.000 0.475 21 K N 1.082 121.630 120.400 0.245 0.000 2.288 21 K HA -0.004 4.316 4.320 0.000 0.000 0.201 21 K C 1.158 177.834 176.600 0.127 0.000 1.048 21 K CA 0.939 57.366 56.287 0.233 0.000 0.956 21 K CB 0.251 32.852 32.500 0.168 0.000 0.746 21 K HN 0.678 nan 8.250 nan 0.000 0.461 22 E N -0.265 119.993 120.200 0.097 0.000 2.364 22 E HA -0.035 4.315 4.350 0.000 0.000 0.196 22 E C 0.814 177.429 176.600 0.025 0.000 0.990 22 E CA 0.893 57.324 56.400 0.052 0.000 0.886 22 E CB 0.473 30.200 29.700 0.044 0.000 0.866 22 E HN 0.389 nan 8.360 nan 0.000 0.493 23 T N -1.850 112.734 114.554 0.050 0.000 2.709 23 T HA 0.741 5.091 4.350 0.000 0.000 0.174 23 T C 0.577 175.205 174.700 -0.120 0.000 0.774 23 T CA 0.060 62.103 62.100 -0.095 0.000 1.309 23 T CB 0.490 69.370 68.868 0.020 0.000 2.586 23 T HN 0.091 nan 8.240 nan 0.000 0.401 24 A N -0.191 122.623 122.820 -0.010 0.000 2.593 24 A HA 0.747 5.067 4.320 0.000 0.000 0.304 24 A C -1.483 176.320 177.584 0.366 0.000 1.233 24 A CA -0.996 51.084 52.037 0.072 0.000 0.661 24 A CB 0.091 18.991 19.000 -0.166 0.000 1.338 24 A HN 0.616 nan 8.150 nan 0.000 0.495 25 I N 1.023 121.765 120.570 0.286 0.000 2.441 25 I HA 0.421 4.591 4.170 0.000 0.000 0.287 25 I C 1.311 177.464 176.117 0.060 0.000 1.049 25 I CA 0.522 61.960 61.300 0.229 0.000 1.381 25 I CB 1.584 39.685 38.000 0.168 0.000 1.409 25 I HN 0.818 nan 8.210 nan 0.000 0.523 26 G N 4.402 112.961 108.800 -0.401 0.000 2.548 26 G HA2 0.072 4.032 3.960 0.000 0.000 0.221 26 G HA3 0.072 4.032 3.960 0.000 0.000 0.221 26 G C -0.342 174.226 174.900 -0.554 0.000 1.796 26 G CA -0.122 44.318 45.100 -1.099 0.000 0.889 26 G HN 0.580 nan 8.290 nan 0.000 0.599 27 D N -0.450 119.646 120.400 -0.508 0.000 2.339 27 D HA 0.498 5.138 4.640 0.000 0.000 0.245 27 D C -1.207 175.034 176.300 -0.099 0.000 1.115 27 D CA 0.224 54.076 54.000 -0.248 0.000 0.917 27 D CB 1.675 42.339 40.800 -0.228 0.000 1.192 27 D HN 0.080 nan 8.370 nan 0.000 0.428 28 F N 1.242 121.044 119.950 -0.247 0.000 2.573 28 F HA 0.320 4.847 4.527 0.000 0.000 0.316 28 F C -1.221 174.426 175.800 -0.255 0.000 1.148 28 F CA -0.478 57.377 58.000 -0.242 0.000 0.940 28 F CB 1.581 40.450 39.000 -0.218 0.000 1.214 28 F HN 0.110 nan 8.300 nan 0.000 0.448 29 Q N 4.722 124.095 119.800 -0.711 0.000 2.391 29 Q HA 0.660 5.000 4.340 0.000 0.000 0.279 29 Q C -2.147 173.451 176.000 -0.671 0.000 1.028 29 Q CA -0.687 54.801 55.803 -0.525 0.000 0.836 29 Q CB 2.783 31.268 28.738 -0.422 0.000 1.414 29 Q HN 0.735 nan 8.270 nan 0.000 0.397 30 V N 2.609 122.215 119.914 -0.512 0.000 2.711 30 V HA 0.572 4.692 4.120 0.000 0.000 0.304 30 V C -1.445 174.279 176.094 -0.617 0.000 1.097 30 V CA -0.539 61.374 62.300 -0.645 0.000 0.906 30 V CB 1.774 33.129 31.823 -0.781 0.000 1.015 30 V HN 0.549 nan 8.190 nan 0.000 0.427 31 V N 7.913 127.528 119.914 -0.499 0.000 2.353 31 V HA 0.594 4.714 4.120 0.000 0.000 0.264 31 V C -0.587 175.290 176.094 -0.362 0.000 1.049 31 V CA 0.014 62.100 62.300 -0.356 0.000 0.896 31 V CB 0.224 31.889 31.823 -0.264 0.000 1.025 31 V HN 0.827 nan 8.190 nan 0.000 0.475 32 Y N 3.615 123.754 120.300 -0.268 0.000 2.289 32 Y HA 0.473 5.023 4.550 0.000 0.000 0.332 32 Y C 0.629 176.375 175.900 -0.256 0.000 1.324 32 Y CA -0.021 57.907 58.100 -0.287 0.000 1.478 32 Y CB 0.668 38.733 38.460 -0.660 0.000 1.378 32 Y HN 0.787 nan 8.280 nan 0.000 0.558 33 D N 0.783 121.149 120.400 -0.057 0.000 2.344 33 D HA 0.260 4.900 4.640 0.000 0.000 0.239 33 D C -1.560 174.748 176.300 0.012 0.000 1.064 33 D CA -0.370 53.488 54.000 -0.237 0.000 0.829 33 D CB 0.621 40.966 40.800 -0.759 0.000 1.129 33 D HN 0.372 nan 8.370 nan 0.000 0.506 34 L N 4.946 126.199 121.223 0.051 0.000 2.313 34 L HA 0.390 4.730 4.340 0.000 0.000 0.273 34 L C -0.362 176.542 176.870 0.056 0.000 1.028 34 L CA -0.381 54.519 54.840 0.100 0.000 0.871 34 L CB -0.242 41.882 42.059 0.108 0.000 1.242 34 L HN 0.720 nan 8.230 nan 0.000 0.434 35 N N 3.928 122.665 118.700 0.061 0.000 2.716 35 N HA -0.245 4.495 4.740 0.000 0.000 0.250 35 N C 0.931 176.481 175.510 0.067 0.000 1.033 35 N CA 0.793 53.880 53.050 0.062 0.000 0.727 35 N CB -0.644 37.865 38.487 0.037 0.000 0.950 35 N HN 1.060 nan 8.380 nan 0.000 0.541 36 G N -2.754 106.091 108.800 0.075 0.000 2.284 36 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 36 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 36 G C 0.029 174.946 174.900 0.029 0.000 1.009 36 G CA 0.124 45.273 45.100 0.081 0.000 0.625 36 G HN 0.478 nan 8.290 nan 0.000 0.501 37 S N 3.134 118.840 115.700 0.010 0.000 2.593 37 S HA 0.755 5.225 4.470 0.000 0.000 0.297 37 S C -2.557 172.027 174.600 -0.028 0.000 1.112 37 S CA -1.093 57.107 58.200 0.001 0.000 1.043 37 S CB 2.822 66.042 63.200 0.033 0.000 1.054 37 S HN 0.373 nan 8.310 nan 0.000 0.516 38 P HA 0.243 nan 4.420 nan 0.000 0.276 38 P C -1.513 175.812 177.300 0.041 0.000 1.244 38 P CA -0.283 62.779 63.100 -0.064 0.000 0.801 38 P CB 0.384 32.025 31.700 -0.098 0.000 1.006 39 Y N 1.746 121.973 120.300 -0.121 0.000 2.315 39 Y HA 0.317 4.867 4.550 0.000 0.000 0.324 39 Y C -0.700 175.119 175.900 -0.135 0.000 1.062 39 Y CA -1.107 56.934 58.100 -0.098 0.000 1.159 39 Y CB 1.360 39.772 38.460 -0.080 0.000 1.145 39 Y HN 0.253 nan 8.280 nan 0.000 0.442 40 V N 5.541 125.170 119.914 -0.476 0.000 2.427 40 V HA 0.740 4.860 4.120 0.000 0.000 0.268 40 V C 0.556 176.403 176.094 -0.412 0.000 1.046 40 V CA 0.518 62.593 62.300 -0.376 0.000 0.970 40 V CB 0.160 31.800 31.823 -0.306 0.000 1.001 40 V HN 0.954 nan 8.190 nan 0.000 0.476 41 G N 4.421 113.122 108.800 -0.165 0.000 2.606 41 G HA2 0.290 4.250 3.960 0.000 0.000 0.252 41 G HA3 0.290 4.250 3.960 0.000 0.000 0.252 41 G C -0.203 174.609 174.900 -0.146 0.000 1.206 41 G CA -0.446 44.666 45.100 0.020 0.000 0.861 41 G HN 1.103 nan 8.290 nan 0.000 0.561 42 Q N -0.159 119.567 119.800 -0.124 0.000 2.395 42 Q HA -0.020 4.320 4.340 0.000 0.000 0.271 42 Q C -0.030 175.609 176.000 -0.601 0.000 1.026 42 Q CA -0.426 55.206 55.803 -0.285 0.000 0.900 42 Q CB 0.410 29.043 28.738 -0.174 0.000 1.266 42 Q HN 0.528 nan 8.270 nan 0.000 0.430 43 N N 2.114 120.532 118.700 -0.470 0.000 2.458 43 N HA 0.047 4.787 4.740 0.000 0.000 0.270 43 N C -1.429 173.772 175.510 -0.516 0.000 1.102 43 N CA 0.004 52.771 53.050 -0.471 0.000 0.967 43 N CB 0.510 38.828 38.487 -0.281 0.000 1.078 43 N HN 0.499 nan 8.380 nan 0.000 0.471 44 H N 2.696 121.622 119.070 -0.240 0.000 2.685 44 H HA 0.226 4.783 4.556 0.000 0.000 0.286 44 H C -0.089 175.116 175.328 -0.206 0.000 1.102 44 H CA -0.451 55.435 56.048 -0.269 0.000 1.254 44 H CB 0.614 30.014 29.762 -0.603 0.000 1.397 44 H HN 0.299 nan 8.280 nan 0.000 0.473 45 K N 1.003 121.379 120.400 -0.041 0.000 2.126 45 K HA 0.169 4.489 4.320 0.000 0.000 0.257 45 K C 0.626 177.187 176.600 -0.065 0.000 1.007 45 K CA -0.338 55.917 56.287 -0.054 0.000 0.928 45 K CB 0.956 33.450 32.500 -0.011 0.000 1.013 45 K HN 0.415 nan 8.250 nan 0.000 0.473 46 S N 0.843 116.476 115.700 -0.111 0.000 2.632 46 S HA 0.216 4.686 4.470 0.000 0.000 0.271 46 S C 0.509 175.132 174.600 0.037 0.000 1.260 46 S CA -0.562 57.540 58.200 -0.164 0.000 1.010 46 S CB 0.216 63.317 63.200 -0.164 0.000 0.965 46 S HN 0.423 nan 8.310 nan 0.000 0.534 47 F N 2.127 122.014 119.950 -0.106 0.000 2.604 47 F HA 0.233 4.760 4.527 0.000 0.000 0.298 47 F C 0.965 176.625 175.800 -0.233 0.000 1.131 47 F CA -0.164 57.759 58.000 -0.127 0.000 1.457 47 F CB -1.007 37.956 39.000 -0.061 0.000 1.095 47 F HN 0.488 nan 8.300 nan 0.000 0.574 48 I N -3.370 117.139 120.570 -0.102 0.000 3.294 48 I HA 0.682 4.852 4.170 0.000 0.000 0.311 48 I C 0.043 176.153 176.117 -0.010 0.000 1.111 48 I CA -0.936 60.252 61.300 -0.187 0.000 0.976 48 I CB 1.900 39.602 38.000 -0.496 0.000 1.260 48 I HN -0.186 nan 8.210 nan 0.000 0.474 49 T N -2.124 112.351 114.554 -0.131 0.000 2.870 49 T HA 0.718 5.068 4.350 0.000 0.000 0.277 49 T C 0.672 175.159 174.700 -0.355 0.000 1.000 49 T CA -0.312 61.723 62.100 -0.108 0.000 0.982 49 T CB 1.078 69.898 68.868 -0.080 0.000 1.249 49 T HN 1.768 nan 8.240 nan 0.000 0.589 50 G N -0.324 108.323 108.800 -0.256 0.000 2.144 50 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 50 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 50 G C -0.217 174.460 174.900 -0.370 0.000 0.988 50 G CA -0.455 44.455 45.100 -0.317 0.000 0.659 50 G HN 0.608 nan 8.290 nan 0.000 0.522 51 F N 0.846 120.746 119.950 -0.083 0.000 2.380 51 F HA 0.669 5.197 4.527 0.000 0.000 0.319 51 F C 1.025 176.697 175.800 -0.213 0.000 1.113 51 F CA -0.210 57.712 58.000 -0.131 0.000 1.056 51 F CB 1.279 40.227 39.000 -0.087 0.000 1.289 51 F HN -0.080 nan 8.300 nan 0.000 0.515 52 T N 3.655 118.092 114.554 -0.195 0.000 2.788 52 T HA 0.299 4.649 4.350 0.000 0.000 0.296 52 T C -2.607 171.928 174.700 -0.274 0.000 1.009 52 T CA -1.401 60.519 62.100 -0.299 0.000 0.949 52 T CB 1.016 69.587 68.868 -0.495 0.000 0.946 52 T HN 0.218 nan 8.240 nan 0.000 0.453 53 P HA 0.338 nan 4.420 nan 0.000 0.271 53 P C -0.997 176.238 177.300 -0.107 0.000 1.218 53 P CA -0.344 62.684 63.100 -0.119 0.000 0.780 53 P CB 0.973 32.611 31.700 -0.103 0.000 0.901 54 V N 3.036 122.859 119.914 -0.151 0.000 2.623 54 V HA 0.343 4.463 4.120 0.000 0.000 0.304 54 V C 0.089 176.045 176.094 -0.230 0.000 1.054 54 V CA -0.626 61.559 62.300 -0.192 0.000 0.882 54 V CB 2.004 33.574 31.823 -0.422 0.000 1.002 54 V HN 0.535 nan 8.190 nan 0.000 0.424 55 K N 4.953 125.256 120.400 -0.162 0.000 2.235 55 K HA 0.687 5.007 4.320 0.000 0.000 0.266 55 K C -1.209 175.297 176.600 -0.156 0.000 0.980 55 K CA -0.605 55.574 56.287 -0.180 0.000 0.849 55 K CB 1.298 33.717 32.500 -0.135 0.000 1.098 55 K HN 0.681 nan 8.250 nan 0.000 0.445 56 I N 3.541 123.955 120.570 -0.260 0.000 2.388 56 I HA 0.121 4.291 4.170 0.000 0.000 0.281 56 I C -0.546 175.374 176.117 -0.328 0.000 1.046 56 I CA -0.473 60.616 61.300 -0.352 0.000 1.187 56 I CB 1.692 39.350 38.000 -0.571 0.000 1.351 56 I HN 0.469 nan 8.210 nan 0.000 0.472 57 S N 6.504 122.098 115.700 -0.177 0.000 2.411 57 S HA 0.440 4.910 4.470 0.000 0.000 0.294 57 S C -0.134 174.429 174.600 -0.060 0.000 1.115 57 S CA -0.535 57.598 58.200 -0.111 0.000 1.071 57 S CB 0.490 63.662 63.200 -0.047 0.000 0.967 57 S HN 0.230 nan 8.310 nan 0.000 0.488 58 L N 2.900 124.086 121.223 -0.062 0.000 2.357 58 L HA 0.361 4.701 4.340 0.000 0.000 0.273 58 L C 0.748 177.678 176.870 0.101 0.000 1.080 58 L CA -0.336 54.521 54.840 0.030 0.000 0.803 58 L CB 0.694 42.779 42.059 0.042 0.000 1.174 58 L HN 0.485 nan 8.230 nan 0.000 0.443 59 D N 1.865 122.336 120.400 0.118 0.000 2.619 59 D HA -0.034 4.606 4.640 0.000 0.000 0.224 59 D C 1.281 177.665 176.300 0.140 0.000 1.133 59 D CA -0.152 53.918 54.000 0.116 0.000 1.017 59 D CB -0.274 40.578 40.800 0.087 0.000 1.077 59 D HN 0.341 nan 8.370 nan 0.000 0.503 60 F N 3.627 123.609 119.950 0.054 0.000 2.296 60 F HA -0.370 4.157 4.527 0.000 0.000 0.283 60 F C -1.005 174.855 175.800 0.100 0.000 1.155 60 F CA 2.308 60.350 58.000 0.070 0.000 1.376 60 F CB -1.767 37.264 39.000 0.050 0.000 0.876 60 F HN 0.313 nan 8.300 nan 0.000 0.536 61 P HA -0.152 nan 4.420 nan 0.000 0.213 61 P C 2.051 179.185 177.300 -0.277 0.000 1.170 61 P CA 2.882 65.585 63.100 -0.661 0.000 0.898 61 P CB -0.404 31.133 31.700 -0.272 0.000 0.787 62 S N -1.310 114.340 115.700 -0.084 0.000 2.423 62 S HA -0.114 4.356 4.470 0.000 0.000 0.231 62 S C 0.926 175.608 174.600 0.136 0.000 1.014 62 S CA 0.486 58.709 58.200 0.039 0.000 0.965 62 S CB -0.761 62.459 63.200 0.033 0.000 0.785 62 S HN 0.217 nan 8.310 nan 0.000 0.495 63 E N 0.290 120.552 120.200 0.104 0.000 2.166 63 E HA 0.509 4.859 4.350 0.000 0.000 0.275 63 E C -1.458 175.251 176.600 0.182 0.000 0.941 63 E CA -1.068 55.380 56.400 0.081 0.000 0.784 63 E CB 1.037 30.780 29.700 0.073 0.000 1.115 63 E HN 0.551 nan 8.360 nan 0.000 0.399 64 Y N 1.245 121.588 120.300 0.070 0.000 2.597 64 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 64 Y C -0.775 175.210 175.900 0.142 0.000 1.097 64 Y CA -1.400 56.760 58.100 0.099 0.000 1.037 64 Y CB 0.334 38.834 38.460 0.066 0.000 1.305 64 Y HN 0.316 nan 8.280 nan 0.000 0.463 65 I N 3.253 123.995 120.570 0.287 0.000 2.683 65 I HA 0.027 4.197 4.170 0.000 0.000 0.286 65 I C 0.768 177.041 176.117 0.261 0.000 1.175 65 I CA 0.694 62.156 61.300 0.270 0.000 1.429 65 I CB 0.687 38.906 38.000 0.366 0.000 1.371 65 I HN 0.841 nan 8.210 nan 0.000 0.569 66 M N 3.966 123.667 119.600 0.168 0.000 2.449 66 M HA 0.225 4.705 4.480 0.000 0.000 0.262 66 M C 0.373 176.764 176.300 0.153 0.000 1.152 66 M CA 0.484 55.875 55.300 0.152 0.000 1.104 66 M CB 0.690 33.323 32.600 0.056 0.000 1.416 66 M HN 0.601 nan 8.290 nan 0.000 0.519 67 E N 0.208 120.506 120.200 0.164 0.000 2.372 67 E HA 0.461 4.811 4.350 0.000 0.000 0.279 67 E C -1.797 174.894 176.600 0.152 0.000 0.946 67 E CA -0.512 55.970 56.400 0.137 0.000 0.769 67 E CB 2.950 32.697 29.700 0.078 0.000 1.230 67 E HN -0.132 nan 8.360 nan 0.000 0.442 68 V N 3.047 123.037 119.914 0.128 0.000 2.482 68 V HA 0.476 4.597 4.120 0.000 0.000 0.295 68 V C -0.514 175.571 176.094 -0.015 0.000 1.026 68 V CA -0.492 61.846 62.300 0.063 0.000 0.856 68 V CB 1.353 33.329 31.823 0.254 0.000 1.001 68 V HN 0.724 nan 8.190 nan 0.000 0.424 69 S N 3.025 118.586 115.700 -0.232 0.000 2.671 69 S HA 1.047 5.517 4.470 0.000 0.000 0.299 69 S C -0.147 173.995 174.600 -0.764 0.000 1.116 69 S CA -0.152 57.752 58.200 -0.492 0.000 0.912 69 S CB 2.617 65.617 63.200 -0.334 0.000 1.130 69 S HN 1.389 nan 8.310 nan 0.000 0.501 70 G N -0.480 107.559 108.800 -1.269 0.000 2.427 70 G HA2 0.552 4.512 3.960 0.000 0.000 0.306 70 G HA3 0.552 4.512 3.960 0.000 0.000 0.306 70 G C -2.564 171.956 174.900 -0.632 0.000 1.280 70 G CA -0.651 43.965 45.100 -0.808 0.000 0.837 70 G HN 0.631 nan 8.290 nan 0.000 0.482 71 Y N -0.239 120.011 120.300 -0.083 0.000 2.504 71 Y HA 0.650 5.200 4.550 0.000 0.000 0.344 71 Y C 0.273 176.317 175.900 0.240 0.000 1.023 71 Y CA -0.355 57.805 58.100 0.099 0.000 1.020 71 Y CB 2.801 41.270 38.460 0.014 0.000 1.282 71 Y HN 0.769 nan 8.280 nan 0.000 0.454 72 T N -0.457 114.331 114.554 0.391 0.000 2.863 72 T HA 0.959 5.310 4.350 0.000 0.000 0.285 72 T C -0.227 174.592 174.700 0.199 0.000 1.009 72 T CA -0.663 61.602 62.100 0.275 0.000 0.989 72 T CB 1.936 70.941 68.868 0.229 0.000 1.004 72 T HN 1.025 nan 8.240 nan 0.000 0.455 73 G N 0.832 109.714 108.800 0.136 0.000 2.623 73 G HA2 0.448 4.408 3.960 0.000 0.000 0.290 73 G HA3 0.448 4.408 3.960 0.000 0.000 0.290 73 G C -1.776 173.152 174.900 0.046 0.000 1.437 73 G CA -1.132 44.017 45.100 0.083 0.000 0.798 73 G HN 1.004 nan 8.290 nan 0.000 0.488 74 N N -0.808 117.907 118.700 0.026 0.000 2.419 74 N HA 0.474 5.214 4.740 0.000 0.000 0.264 74 N C -0.395 175.094 175.510 -0.036 0.000 1.031 74 N CA -0.547 52.512 53.050 0.014 0.000 0.951 74 N CB 1.371 39.865 38.487 0.011 0.000 1.101 74 N HN 0.577 nan 8.380 nan 0.000 0.488 75 V N 1.271 121.145 119.914 -0.067 0.000 2.443 75 V HA 0.468 4.588 4.120 0.000 0.000 0.293 75 V C 0.218 176.312 176.094 -0.001 0.000 1.021 75 V CA -0.677 61.525 62.300 -0.164 0.000 0.848 75 V CB 0.957 32.457 31.823 -0.538 0.000 0.998 75 V HN 0.813 nan 8.190 nan 0.000 0.424 76 S N 3.772 119.505 115.700 0.055 0.000 3.682 76 S HA -0.130 4.340 4.470 0.000 0.000 0.354 76 S C 1.583 176.187 174.600 0.006 0.000 1.034 76 S CA 1.616 59.903 58.200 0.144 0.000 1.084 76 S CB -1.442 61.988 63.200 0.384 0.000 0.903 76 S HN 2.848 nan 8.310 nan 0.000 0.470 77 G N -1.216 107.531 108.800 -0.089 0.000 2.179 77 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 77 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 77 G C -0.234 174.455 174.900 -0.352 0.000 0.977 77 G CA 0.548 45.494 45.100 -0.256 0.000 0.641 77 G HN 0.748 nan 8.290 nan 0.000 0.533 78 Y N -0.530 119.819 120.300 0.081 0.000 2.352 78 Y HA 0.571 5.121 4.550 0.000 0.000 0.339 78 Y C 0.566 176.513 175.900 0.079 0.000 0.992 78 Y CA -0.704 57.459 58.100 0.106 0.000 1.100 78 Y CB 2.038 40.615 38.460 0.196 0.000 1.192 78 Y HN 0.325 nan 8.280 nan 0.000 0.458 79 V N 6.246 126.293 119.914 0.222 0.000 2.470 79 V HA 0.661 4.781 4.120 0.000 0.000 0.276 79 V C -0.430 175.783 176.094 0.198 0.000 1.040 79 V CA -0.088 62.307 62.300 0.158 0.000 1.008 79 V CB -0.049 31.846 31.823 0.121 0.000 0.990 79 V HN 0.687 nan 8.190 nan 0.000 0.477 80 V N 4.334 124.344 119.914 0.160 0.000 3.156 80 V HA 0.673 4.793 4.120 0.000 0.000 0.310 80 V C -0.342 175.851 176.094 0.165 0.000 1.234 80 V CA -0.816 61.592 62.300 0.181 0.000 1.065 80 V CB 1.785 33.728 31.823 0.201 0.000 1.088 80 V HN 0.581 nan 8.190 nan 0.000 0.451 81 V N 2.179 122.200 119.914 0.179 0.000 2.322 81 V HA 0.368 4.488 4.120 0.000 0.000 0.258 81 V C 1.449 177.638 176.094 0.157 0.000 1.074 81 V CA -0.092 62.328 62.300 0.200 0.000 0.909 81 V CB -0.153 31.772 31.823 0.171 0.000 1.090 81 V HN 0.877 nan 8.190 nan 0.000 0.486 82 R N 1.870 122.456 120.500 0.144 0.000 2.153 82 R HA 0.091 4.431 4.340 0.000 0.000 0.218 82 R C 0.876 177.235 176.300 0.098 0.000 1.072 82 R CA 0.541 56.691 56.100 0.084 0.000 0.990 82 R CB 0.246 30.568 30.300 0.036 0.000 0.889 82 R HN 0.563 nan 8.270 nan 0.000 0.452 83 S N -0.336 115.448 115.700 0.140 0.000 2.556 83 S HA 0.603 5.073 4.470 0.000 0.000 0.271 83 S C -1.989 172.658 174.600 0.078 0.000 1.135 83 S CA -0.751 57.507 58.200 0.096 0.000 0.858 83 S CB 1.402 64.649 63.200 0.078 0.000 1.114 83 S HN -0.015 nan 8.310 nan 0.000 0.468 84 L N 2.341 123.584 121.223 0.033 0.000 2.513 84 L HA 0.761 5.101 4.340 0.000 0.000 0.261 84 L C -0.619 176.208 176.870 -0.073 0.000 0.945 84 L CA 0.103 54.905 54.840 -0.063 0.000 0.848 84 L CB 2.120 44.189 42.059 0.017 0.000 1.334 84 L HN 0.854 nan 8.230 nan 0.000 0.407 85 T N 1.435 115.815 114.554 -0.289 0.000 2.916 85 T HA 0.767 5.117 4.350 0.000 0.000 0.305 85 T C -1.577 172.930 174.700 -0.321 0.000 1.119 85 T CA -0.300 61.692 62.100 -0.180 0.000 1.008 85 T CB 0.796 69.574 68.868 -0.150 0.000 1.129 85 T HN 0.162 nan 8.240 nan 0.000 0.480 86 F N 2.760 122.822 119.950 0.187 0.000 2.499 86 F HA 0.608 5.135 4.527 0.000 0.000 0.333 86 F C 0.034 175.981 175.800 0.244 0.000 1.138 86 F CA -1.005 57.133 58.000 0.228 0.000 0.945 86 F CB 2.086 41.231 39.000 0.242 0.000 1.181 86 F HN 0.493 nan 8.300 nan 0.000 0.435 87 K N 2.636 123.212 120.400 0.293 0.000 2.213 87 K HA 0.599 4.919 4.320 0.000 0.000 0.270 87 K C -0.194 176.525 176.600 0.198 0.000 1.002 87 K CA -0.236 56.170 56.287 0.198 0.000 0.868 87 K CB 0.977 33.530 32.500 0.089 0.000 1.093 87 K HN 0.714 nan 8.250 nan 0.000 0.454 88 T N 0.125 114.782 114.554 0.172 0.000 2.870 88 T HA 0.293 4.643 4.350 0.000 0.000 0.277 88 T C 0.864 175.523 174.700 -0.068 0.000 1.000 88 T CA -0.593 61.548 62.100 0.070 0.000 0.982 88 T CB 0.587 69.542 68.868 0.145 0.000 1.249 88 T HN 0.583 nan 8.240 nan 0.000 0.589 89 N N -0.091 118.454 118.700 -0.258 0.000 2.571 89 N HA 0.006 4.746 4.740 0.000 0.000 0.189 89 N C 0.788 176.222 175.510 -0.126 0.000 1.154 89 N CA 0.352 53.245 53.050 -0.261 0.000 0.907 89 N CB -0.071 38.114 38.487 -0.504 0.000 0.977 89 N HN 0.652 nan 8.380 nan 0.000 0.449 90 K N -0.404 119.954 120.400 -0.070 0.000 2.509 90 K HA 0.228 4.548 4.320 0.000 0.000 0.205 90 K C 0.128 176.693 176.600 -0.057 0.000 1.336 90 K CA 0.199 56.462 56.287 -0.041 0.000 0.912 90 K CB 0.849 33.343 32.500 -0.009 0.000 1.568 90 K HN -0.006 nan 8.250 nan 0.000 0.475 91 K N 0.940 121.301 120.400 -0.066 0.000 2.306 91 K HA 0.393 4.714 4.320 0.000 0.000 0.236 91 K C -0.914 175.565 176.600 -0.203 0.000 1.013 91 K CA -0.588 55.557 56.287 -0.236 0.000 0.857 91 K CB 2.094 34.239 32.500 -0.591 0.000 1.214 91 K HN -0.190 nan 8.250 nan 0.000 0.449 92 T N 1.904 116.287 114.554 -0.285 0.000 2.912 92 T HA 0.247 4.597 4.350 0.000 0.000 0.326 92 T C -1.078 173.497 174.700 -0.210 0.000 1.080 92 T CA -0.558 61.468 62.100 -0.123 0.000 1.000 92 T CB -0.120 68.695 68.868 -0.087 0.000 1.008 92 T HN 0.304 nan 8.240 nan 0.000 0.473 93 Y N 2.589 122.935 120.300 0.075 0.000 2.568 93 Y HA 0.372 4.922 4.550 0.000 0.000 0.338 93 Y C 1.713 177.535 175.900 -0.131 0.000 1.245 93 Y CA -0.468 57.688 58.100 0.092 0.000 1.667 93 Y CB -0.542 38.086 38.460 0.279 0.000 1.568 93 Y HN 0.865 nan 8.280 nan 0.000 0.471 94 G N 4.380 113.060 108.800 -0.201 0.000 3.377 94 G HA2 -0.149 3.811 3.960 0.000 0.000 0.230 94 G HA3 -0.149 3.811 3.960 0.000 0.000 0.230 94 G C -2.322 172.196 174.900 -0.637 0.000 1.240 94 G CA -1.101 43.788 45.100 -0.352 0.000 0.860 94 G HN 0.380 nan 8.290 nan 0.000 0.585 95 P HA 0.073 nan 4.420 nan 0.000 0.262 95 P C -1.146 175.874 177.300 -0.467 0.000 1.199 95 P CA 0.476 63.361 63.100 -0.357 0.000 0.763 95 P CB 0.201 31.786 31.700 -0.192 0.000 0.790 96 Y N 2.541 122.724 120.300 -0.195 0.000 2.352 96 Y HA 0.599 5.149 4.550 0.000 0.000 0.339 96 Y C 1.414 177.024 175.900 -0.483 0.000 0.992 96 Y CA 0.404 58.208 58.100 -0.493 0.000 1.100 96 Y CB 1.635 39.887 38.460 -0.345 0.000 1.192 96 Y HN 0.861 nan 8.280 nan 0.000 0.458 97 G N 0.451 108.908 108.800 -0.572 0.000 2.472 97 G HA2 -0.083 3.877 3.960 0.000 0.000 0.205 97 G HA3 -0.083 3.877 3.960 0.000 0.000 0.205 97 G C -1.725 173.137 174.900 -0.062 0.000 1.270 97 G CA -0.859 44.175 45.100 -0.110 0.000 0.974 97 G HN 0.553 nan 8.290 nan 0.000 0.542 98 V N 1.346 121.247 119.914 -0.022 0.000 2.432 98 V HA 0.526 4.646 4.120 0.000 0.000 0.275 98 V C 1.284 177.251 176.094 -0.211 0.000 1.043 98 V CA 0.546 62.795 62.300 -0.085 0.000 0.925 98 V CB 1.207 32.995 31.823 -0.058 0.000 0.985 98 V HN 1.449 nan 8.190 nan 0.000 0.466 99 T N 0.836 115.195 114.554 -0.325 0.000 4.098 99 T HA 0.407 4.757 4.350 0.000 0.000 0.291 99 T C 0.151 174.347 174.700 -0.840 0.000 1.440 99 T CA -0.358 61.310 62.100 -0.721 0.000 1.164 99 T CB -0.444 68.091 68.868 -0.555 0.000 1.313 99 T HN 0.520 nan 8.240 nan 0.000 0.951 100 S N 0.321 115.657 115.700 -0.607 0.000 2.546 100 S HA 0.936 5.406 4.470 0.000 0.000 0.274 100 S C 0.385 174.956 174.600 -0.049 0.000 1.121 100 S CA -0.333 57.690 58.200 -0.294 0.000 0.887 100 S CB 1.967 65.079 63.200 -0.146 0.000 1.094 100 S HN 1.202 nan 8.310 nan 0.000 0.474 101 G N 1.224 110.095 108.800 0.118 0.000 2.337 101 G HA2 0.155 4.115 3.960 0.000 0.000 0.197 101 G HA3 0.155 4.115 3.960 0.000 0.000 0.197 101 G C -0.496 174.575 174.900 0.286 0.000 1.238 101 G CA -0.244 44.978 45.100 0.202 0.000 1.119 101 G HN 1.402 nan 8.290 nan 0.000 0.514 102 T N 0.703 115.392 114.554 0.225 0.000 2.794 102 T HA 0.762 5.112 4.350 0.000 0.000 0.280 102 T C -2.283 172.437 174.700 0.033 0.000 0.987 102 T CA -0.953 61.226 62.100 0.132 0.000 0.993 102 T CB 2.484 71.403 68.868 0.085 0.000 0.939 102 T HN 0.618 nan 8.240 nan 0.000 0.449 103 P HA 0.474 nan 4.420 nan 0.000 0.276 103 P C -1.031 176.192 177.300 -0.129 0.000 1.244 103 P CA -0.522 62.245 63.100 -0.554 0.000 0.801 103 P CB 0.547 31.832 31.700 -0.693 0.000 1.006 104 F N -0.742 119.060 119.950 -0.247 0.000 2.619 104 F HA 0.674 5.201 4.527 0.000 0.000 0.308 104 F C -1.485 174.260 175.800 -0.091 0.000 1.097 104 F CA -0.998 56.934 58.000 -0.114 0.000 0.953 104 F CB 1.809 40.784 39.000 -0.041 0.000 1.287 104 F HN 0.347 nan 8.300 nan 0.000 0.446 105 N N 2.630 121.405 118.700 0.125 0.000 2.367 105 N HA 0.515 5.255 4.740 0.000 0.000 0.278 105 N C -2.556 173.030 175.510 0.126 0.000 1.117 105 N CA -0.614 52.459 53.050 0.038 0.000 0.867 105 N CB 2.254 40.698 38.487 -0.072 0.000 1.649 105 N HN 1.015 nan 8.380 nan 0.000 0.479 106 L N 1.479 122.783 121.223 0.136 0.000 2.401 106 L HA 0.638 4.978 4.340 0.000 0.000 0.263 106 L C -2.943 173.985 176.870 0.098 0.000 1.004 106 L CA -1.231 53.679 54.840 0.116 0.000 0.881 106 L CB 1.573 43.717 42.059 0.142 0.000 1.219 106 L HN 0.447 nan 8.230 nan 0.000 0.441 107 P HA 0.499 nan 4.420 nan 0.000 0.290 107 P C -1.039 176.307 177.300 0.076 0.000 1.275 107 P CA -0.247 62.895 63.100 0.070 0.000 0.841 107 P CB 1.453 33.181 31.700 0.046 0.000 1.042 108 I N 2.001 122.628 120.570 0.094 0.000 2.410 108 I HA 0.238 4.408 4.170 0.000 0.000 0.286 108 I C 1.230 177.403 176.117 0.094 0.000 1.009 108 I CA -0.284 61.074 61.300 0.096 0.000 1.111 108 I CB 1.945 40.021 38.000 0.127 0.000 1.262 108 I HN 0.373 nan 8.210 nan 0.000 0.443 109 E N 3.361 123.604 120.200 0.070 0.000 2.076 109 E HA -0.049 4.301 4.350 0.000 0.000 0.190 109 E C 0.179 176.821 176.600 0.071 0.000 0.979 109 E CA 0.831 57.270 56.400 0.065 0.000 0.807 109 E CB 0.304 30.030 29.700 0.045 0.000 0.761 109 E HN 0.522 nan 8.360 nan 0.000 0.454 110 N N -0.910 117.826 118.700 0.060 0.000 2.455 110 N HA 0.392 5.132 4.740 0.000 0.000 0.285 110 N C -0.997 174.538 175.510 0.042 0.000 1.080 110 N CA 0.399 53.477 53.050 0.047 0.000 0.932 110 N CB 1.927 40.432 38.487 0.029 0.000 1.610 110 N HN 0.177 nan 8.380 nan 0.000 0.493 111 G N 0.633 109.454 108.800 0.035 0.000 2.361 111 G HA2 0.328 4.288 3.960 0.000 0.000 0.331 111 G HA3 0.328 4.288 3.960 0.000 0.000 0.331 111 G C -2.565 172.365 174.900 0.050 0.000 1.324 111 G CA -0.820 44.302 45.100 0.035 0.000 0.984 111 G HN 0.546 nan 8.290 nan 0.000 0.586 112 L N -0.467 120.794 121.223 0.064 0.000 2.466 112 L HA 0.701 5.041 4.340 0.000 0.000 0.258 112 L C -0.165 176.779 176.870 0.124 0.000 0.973 112 L CA -0.702 54.197 54.840 0.098 0.000 0.826 112 L CB 2.018 44.115 42.059 0.063 0.000 1.372 112 L HN 0.657 nan 8.230 nan 0.000 0.409 113 I N 3.011 123.679 120.570 0.164 0.000 2.312 113 I HA 0.241 4.412 4.170 0.000 0.000 0.291 113 I C 0.795 177.020 176.117 0.180 0.000 1.031 113 I CA -0.283 61.100 61.300 0.138 0.000 1.293 113 I CB 1.077 39.164 38.000 0.145 0.000 1.403 113 I HN 0.466 nan 8.210 nan 0.000 0.484 114 V N 2.426 122.443 119.914 0.172 0.000 3.253 114 V HA 0.695 4.815 4.120 0.000 0.000 0.320 114 V C 0.416 176.657 176.094 0.245 0.000 1.442 114 V CA -0.026 62.410 62.300 0.227 0.000 1.097 114 V CB -0.069 31.844 31.823 0.150 0.000 1.008 114 V HN 0.834 nan 8.190 nan 0.000 0.463 115 G N -0.428 108.510 108.800 0.230 0.000 2.387 115 G HA2 0.583 4.543 3.960 0.000 0.000 0.294 115 G HA3 0.583 4.543 3.960 0.000 0.000 0.294 115 G C -1.938 173.160 174.900 0.330 0.000 1.509 115 G CA -0.589 44.677 45.100 0.277 0.000 0.806 115 G HN 0.066 nan 8.290 nan 0.000 0.546 116 F N 0.218 120.576 119.950 0.680 0.000 2.588 116 F HA 0.793 5.320 4.527 0.000 0.000 0.314 116 F C 0.320 176.458 175.800 0.563 0.000 1.069 116 F CA -0.624 57.778 58.000 0.669 0.000 0.931 116 F CB 3.071 42.538 39.000 0.778 0.000 1.260 116 F HN 0.708 nan 8.300 nan 0.000 0.465 117 K N 0.640 121.333 120.400 0.488 0.000 2.556 117 K HA 0.958 5.279 4.320 0.000 0.000 0.274 117 K C -0.866 175.408 176.600 -0.544 0.000 0.966 117 K CA -1.015 55.240 56.287 -0.054 0.000 0.865 117 K CB 2.588 35.147 32.500 0.099 0.000 1.444 117 K HN 0.871 nan 8.250 nan 0.000 0.433 118 G N 0.007 108.073 108.800 -1.223 0.000 2.452 118 G HA2 0.371 4.331 3.960 0.000 0.000 0.224 118 G HA3 0.371 4.331 3.960 0.000 0.000 0.224 118 G C -1.643 172.577 174.900 -1.134 0.000 1.208 118 G CA -0.065 44.429 45.100 -1.010 0.000 0.946 118 G HN 0.927 nan 8.290 nan 0.000 0.481 119 S N -1.033 114.136 115.700 -0.884 0.000 2.537 119 S HA 0.751 5.221 4.470 0.000 0.000 0.271 119 S C -1.653 172.839 174.600 -0.180 0.000 1.148 119 S CA -0.654 57.247 58.200 -0.498 0.000 0.868 119 S CB 1.325 64.010 63.200 -0.859 0.000 1.115 119 S HN 0.907 nan 8.310 nan 0.000 0.461 120 I N 3.490 124.018 120.570 -0.070 0.000 2.534 120 I HA 0.552 4.722 4.170 0.000 0.000 0.288 120 I C 0.741 176.583 176.117 -0.459 0.000 1.077 120 I CA -0.727 60.472 61.300 -0.168 0.000 1.051 120 I CB 2.039 39.974 38.000 -0.108 0.000 1.234 120 I HN 0.845 nan 8.210 nan 0.000 0.425 121 G N 3.267 111.731 108.800 -0.559 0.000 2.851 121 G HA2 0.087 4.047 3.960 0.000 0.000 0.208 121 G HA3 0.087 4.047 3.960 0.000 0.000 0.208 121 G C 0.322 174.701 174.900 -0.868 0.000 1.894 121 G CA 0.383 44.873 45.100 -1.016 0.000 0.732 121 G HN 0.415 nan 8.290 nan 0.000 0.802 122 Y N -0.263 119.566 120.300 -0.785 0.000 2.314 122 Y HA 0.227 4.778 4.550 0.000 0.000 0.293 122 Y C 0.776 176.056 175.900 -1.032 0.000 1.129 122 Y CA -0.253 57.248 58.100 -0.998 0.000 1.201 122 Y CB 0.166 37.647 38.460 -1.632 0.000 0.999 122 Y HN 0.187 nan 8.280 nan 0.000 0.541 123 W N -1.828 119.510 121.300 0.063 0.000 3.038 123 W HA 0.343 5.003 4.660 0.000 0.000 0.347 123 W C -1.055 175.419 176.519 -0.075 0.000 1.219 123 W CA -1.868 55.484 57.345 0.012 0.000 1.142 123 W CB 0.657 30.193 29.460 0.126 0.000 1.484 123 W HN -0.461 nan 8.180 nan 0.000 0.586 124 L N 2.728 124.050 121.223 0.164 0.000 2.534 124 L HA 0.027 4.367 4.340 0.000 0.000 0.271 124 L C 1.014 177.937 176.870 0.089 0.000 1.178 124 L CA 1.251 56.124 54.840 0.055 0.000 0.907 124 L CB 0.035 42.102 42.059 0.013 0.000 1.164 124 L HN 0.272 nan 8.230 nan 0.000 0.482 125 D N 4.225 124.618 120.400 -0.012 0.000 2.137 125 D HA -0.028 4.612 4.640 0.000 0.000 0.202 125 D C -0.480 175.918 176.300 0.163 0.000 0.970 125 D CA 1.623 55.658 54.000 0.058 0.000 0.837 125 D CB 0.196 40.991 40.800 -0.008 0.000 0.981 125 D HN 0.616 nan 8.370 nan 0.000 0.475 126 Y N -1.097 119.257 120.300 0.091 0.000 2.702 126 Y HA 0.467 5.017 4.550 0.000 0.000 0.336 126 Y C -1.626 174.368 175.900 0.157 0.000 1.203 126 Y CA -2.029 56.132 58.100 0.101 0.000 1.072 126 Y CB 0.528 38.989 38.460 0.002 0.000 1.327 126 Y HN -0.143 nan 8.280 nan 0.000 0.456 127 F N -0.805 119.192 119.950 0.078 0.000 2.654 127 F HA 0.923 5.450 4.527 0.000 0.000 0.308 127 F C -1.576 174.240 175.800 0.027 0.000 1.108 127 F CA -1.380 56.611 58.000 -0.015 0.000 0.957 127 F CB 1.659 40.626 39.000 -0.054 0.000 1.309 127 F HN 0.602 nan 8.300 nan 0.000 0.446 128 S N 2.205 117.816 115.700 -0.148 0.000 2.632 128 S HA 0.874 5.344 4.470 0.000 0.000 0.289 128 S C -1.025 173.516 174.600 -0.098 0.000 1.115 128 S CA -0.944 57.088 58.200 -0.280 0.000 0.889 128 S CB 2.062 65.135 63.200 -0.213 0.000 1.116 128 S HN 0.700 nan 8.310 nan 0.000 0.486 129 M N 1.358 120.856 119.600 -0.170 0.000 2.518 129 M HA 0.498 4.978 4.480 0.000 0.000 0.300 129 M C -1.828 174.407 176.300 -0.108 0.000 1.175 129 M CA -0.547 54.695 55.300 -0.097 0.000 0.890 129 M CB 1.612 34.141 32.600 -0.118 0.000 1.710 129 M HN 0.565 nan 8.290 nan 0.000 0.453 130 Y N 1.829 122.071 120.300 -0.097 0.000 2.313 130 Y HA 0.554 5.105 4.550 0.000 0.000 0.332 130 Y C -0.721 175.158 175.900 -0.035 0.000 1.071 130 Y CA -0.587 57.484 58.100 -0.049 0.000 1.169 130 Y CB 0.801 39.247 38.460 -0.023 0.000 1.192 130 Y HN 0.360 nan 8.280 nan 0.000 0.487 131 L N 2.649 123.932 121.223 0.100 0.000 2.356 131 L HA 0.577 4.917 4.340 0.000 0.000 0.277 131 L C -0.060 176.851 176.870 0.068 0.000 0.996 131 L CA -0.369 54.514 54.840 0.072 0.000 0.822 131 L CB 1.628 43.707 42.059 0.032 0.000 1.256 131 L HN 0.647 nan 8.230 nan 0.000 0.413 132 S N 1.960 117.700 115.700 0.067 0.000 2.811 132 S HA 0.849 5.319 4.470 0.000 0.000 0.311 132 S C -1.075 173.545 174.600 0.033 0.000 1.152 132 S CA -0.348 57.881 58.200 0.047 0.000 0.864 132 S CB 1.279 64.509 63.200 0.050 0.000 1.226 132 S HN 0.349 nan 8.310 nan 0.000 0.541 133 L N 0.000 121.234 121.223 0.019 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.843 54.840 0.005 0.000 0.813 133 L CB 0.000 42.060 42.059 0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502