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 1mce_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.321 177.300 0.036 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 S N 0.200 115.931 115.700 0.052 0.000 3.065 2 S HA 0.439 4.909 4.470 0.000 0.000 0.311 2 S C 0.926 175.565 174.600 0.064 0.000 1.204 2 S CA 0.281 58.528 58.200 0.079 0.000 1.040 2 S CB -0.579 62.686 63.200 0.108 0.000 1.436 2 S HN 0.616 nan 8.310 nan 0.000 0.532 3 A N 3.415 126.267 122.820 0.054 0.000 2.379 3 A HA 0.329 4.649 4.320 0.000 0.000 0.236 3 A C 0.308 177.919 177.584 0.045 0.000 1.272 3 A CA -0.080 51.983 52.037 0.043 0.000 0.886 3 A CB -0.038 18.981 19.000 0.031 0.000 0.962 3 A HN 0.563 nan 8.150 nan 0.000 0.504 4 L N 2.375 123.629 121.223 0.052 0.000 2.315 4 L HA 0.229 4.569 4.340 0.000 0.000 0.278 4 L C 0.212 177.107 176.870 0.042 0.000 1.088 4 L CA 0.407 55.269 54.840 0.036 0.000 0.899 4 L CB 0.518 42.584 42.059 0.012 0.000 1.277 4 L HN 0.230 nan 8.230 nan 0.000 0.431 5 T N 1.031 115.610 114.554 0.043 0.000 2.851 5 T HA 0.446 4.796 4.350 0.000 0.000 0.298 5 T C -0.048 174.682 174.700 0.050 0.000 0.977 5 T CA -0.574 61.554 62.100 0.048 0.000 1.126 5 T CB 1.048 69.941 68.868 0.041 0.000 0.916 5 T HN 0.453 nan 8.240 nan 0.000 0.529 6 Q N 2.029 121.862 119.800 0.055 0.000 2.397 6 Q HA 0.398 4.738 4.340 0.000 0.000 0.275 6 Q C -2.652 173.374 176.000 0.045 0.000 1.090 6 Q CA -2.546 53.296 55.803 0.065 0.000 0.809 6 Q CB 2.539 31.320 28.738 0.071 0.000 1.362 6 Q HN 0.441 nan 8.270 nan 0.000 0.431 7 P HA 0.043 nan 4.420 nan 0.000 0.271 7 P C -2.400 174.891 177.300 -0.016 0.000 1.216 7 P CA -0.948 62.151 63.100 -0.000 0.000 0.771 7 P CB 0.664 32.354 31.700 -0.016 0.000 0.864 8 P HA -0.121 nan 4.420 nan 0.000 0.204 8 P C 0.674 177.922 177.300 -0.086 0.000 1.012 8 P CA 0.598 63.672 63.100 -0.043 0.000 0.835 8 P CB -0.367 31.313 31.700 -0.033 0.000 0.603 9 S N -0.618 114.992 115.700 -0.149 0.000 2.560 9 S HA 0.387 4.857 4.470 0.000 0.000 0.284 9 S C -0.190 174.298 174.600 -0.186 0.000 1.327 9 S CA -0.146 57.929 58.200 -0.209 0.000 1.055 9 S CB -0.910 62.075 63.200 -0.358 0.000 0.868 9 S HN 0.496 nan 8.310 nan 0.000 0.506 10 A N 3.485 126.202 122.820 -0.173 0.000 2.486 10 A HA 0.781 5.101 4.320 0.000 0.000 0.300 10 A C -0.784 176.692 177.584 -0.180 0.000 1.048 10 A CA -0.596 51.338 52.037 -0.172 0.000 0.696 10 A CB 1.822 20.720 19.000 -0.170 0.000 1.278 10 A HN 0.763 nan 8.150 nan 0.000 0.405 11 S N -0.625 114.971 115.700 -0.173 0.000 2.547 11 S HA 0.912 5.382 4.470 0.000 0.000 0.270 11 S C -0.215 174.309 174.600 -0.128 0.000 1.150 11 S CA -0.130 57.974 58.200 -0.160 0.000 0.850 11 S CB 1.999 65.079 63.200 -0.201 0.000 1.118 11 S HN 2.086 nan 8.310 nan 0.000 0.461 12 G N 0.522 109.262 108.800 -0.100 0.000 2.550 12 G HA2 0.601 4.561 3.960 0.000 0.000 0.293 12 G HA3 0.601 4.561 3.960 0.000 0.000 0.293 12 G C -1.457 173.417 174.900 -0.042 0.000 1.402 12 G CA -0.589 44.467 45.100 -0.075 0.000 0.784 12 G HN 0.676 nan 8.290 nan 0.000 0.482 13 S N -0.566 115.114 115.700 -0.033 0.000 2.654 13 S HA 0.544 5.014 4.470 0.000 0.000 0.283 13 S C 0.450 175.032 174.600 -0.030 0.000 1.180 13 S CA -0.664 57.527 58.200 -0.016 0.000 1.021 13 S CB 1.149 64.345 63.200 -0.007 0.000 1.018 13 S HN 0.526 nan 8.310 nan 0.000 0.532 14 L N 2.573 123.785 121.223 -0.017 0.000 2.584 14 L HA 0.258 4.598 4.340 0.000 0.000 0.272 14 L C 1.445 178.299 176.870 -0.027 0.000 1.195 14 L CA 0.683 55.510 54.840 -0.022 0.000 0.920 14 L CB -1.117 40.937 42.059 -0.008 0.000 1.173 14 L HN 1.140 nan 8.230 nan 0.000 0.489 15 G N 2.834 111.610 108.800 -0.039 0.000 3.146 15 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 15 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 15 G C -0.180 174.685 174.900 -0.058 0.000 1.853 15 G CA -0.162 44.914 45.100 -0.041 0.000 1.465 15 G HN 0.637 nan 8.290 nan 0.000 0.537 16 Q N 1.375 121.141 119.800 -0.056 0.000 2.428 16 Q HA 0.554 4.894 4.340 0.000 0.000 0.276 16 Q C -0.141 175.801 176.000 -0.097 0.000 1.059 16 Q CA 0.855 56.618 55.803 -0.068 0.000 0.923 16 Q CB 0.433 29.136 28.738 -0.058 0.000 1.283 16 Q HN 0.411 nan 8.270 nan 0.000 0.447 17 S N 1.143 116.782 115.700 -0.103 0.000 2.955 17 S HA 0.216 4.686 4.470 0.000 0.000 0.294 17 S C -0.384 174.125 174.600 -0.153 0.000 1.198 17 S CA -0.811 57.310 58.200 -0.132 0.000 1.008 17 S CB 0.321 63.453 63.200 -0.113 0.000 1.279 17 S HN 0.531 nan 8.310 nan 0.000 0.508 18 V N 4.611 124.412 119.914 -0.188 0.000 2.521 18 V HA 0.263 4.383 4.120 0.000 0.000 0.286 18 V C 0.220 176.162 176.094 -0.254 0.000 1.034 18 V CA 0.481 62.657 62.300 -0.208 0.000 1.045 18 V CB 0.674 32.361 31.823 -0.227 0.000 0.974 18 V HN 0.727 nan 8.190 nan 0.000 0.480 19 T N 8.071 122.497 114.554 -0.213 0.000 2.943 19 T HA 0.667 5.017 4.350 0.000 0.000 0.284 19 T C -0.273 174.291 174.700 -0.226 0.000 1.015 19 T CA -0.195 61.768 62.100 -0.228 0.000 1.042 19 T CB 1.212 69.983 68.868 -0.161 0.000 1.055 19 T HN 0.615 nan 8.240 nan 0.000 0.500 20 I N 2.105 122.517 120.570 -0.262 0.000 2.560 20 I HA 0.224 4.394 4.170 0.000 0.000 0.278 20 I C 0.221 176.327 176.117 -0.019 0.000 1.089 20 I CA -0.643 60.552 61.300 -0.176 0.000 1.086 20 I CB 1.355 39.164 38.000 -0.319 0.000 1.202 20 I HN 0.551 nan 8.210 nan 0.000 0.471 21 S N 3.117 118.859 115.700 0.070 0.000 2.608 21 S HA 0.532 5.002 4.470 0.000 0.000 0.261 21 S C -0.213 174.558 174.600 0.285 0.000 1.314 21 S CA -0.673 57.622 58.200 0.158 0.000 0.992 21 S CB 1.931 65.178 63.200 0.078 0.000 0.935 21 S HN 0.771 nan 8.310 nan 0.000 0.564 22 c N 1.634 120.380 118.600 0.244 0.000 2.989 22 c HA 0.647 5.217 4.570 0.000 0.000 0.397 22 c C -0.479 173.666 174.090 0.092 0.000 1.022 22 c CA -0.304 56.112 56.329 0.146 0.000 1.232 22 c CB 0.223 42.770 42.510 0.061 0.000 1.638 22 c HN 0.945 nan 8.230 nan 0.000 0.534 23 T N 3.854 118.445 114.554 0.062 0.000 2.942 23 T HA 0.989 5.339 4.350 0.000 0.000 0.289 23 T C 0.415 175.140 174.700 0.042 0.000 1.044 23 T CA 0.170 62.301 62.100 0.051 0.000 1.023 23 T CB 1.838 70.733 68.868 0.045 0.000 1.123 23 T HN 1.523 nan 8.240 nan 0.000 0.512 24 G N -0.461 108.364 108.800 0.041 0.000 2.588 24 G HA2 0.653 4.613 3.960 0.000 0.000 0.281 24 G HA3 0.653 4.613 3.960 0.000 0.000 0.281 24 G C -1.213 173.707 174.900 0.035 0.000 1.223 24 G CA -0.360 44.763 45.100 0.038 0.000 0.871 24 G HN 0.849 nan 8.290 nan 0.000 0.492 25 T N -1.419 113.154 114.554 0.032 0.000 2.749 25 T HA 0.607 4.957 4.350 0.000 0.000 0.310 25 T C 0.075 174.786 174.700 0.017 0.000 1.496 25 T CA 0.986 63.101 62.100 0.024 0.000 1.006 25 T CB 0.956 69.836 68.868 0.019 0.000 1.457 25 T HN 1.875 nan 8.240 nan 0.000 0.497 26 S N 0.572 116.279 115.700 0.012 0.000 3.387 26 S HA -0.144 4.326 4.470 0.000 0.000 0.633 26 S C 0.913 175.510 174.600 -0.006 0.000 2.641 26 S CA 1.010 59.211 58.200 0.001 0.000 2.931 26 S CB -1.688 61.509 63.200 -0.006 0.000 0.327 26 S HN 1.945 nan 8.310 nan 0.000 1.716 27 S N 0.645 116.332 115.700 -0.022 0.000 3.736 27 S HA -0.261 4.209 4.470 0.000 0.000 0.627 27 S C -0.085 174.497 174.600 -0.030 0.000 2.426 27 S CA 1.176 59.350 58.200 -0.042 0.000 4.022 27 S CB -0.800 62.358 63.200 -0.069 0.000 0.237 27 S HN 1.023 nan 8.310 nan 0.000 0.967 28 D N 3.113 123.488 120.400 -0.041 0.000 2.416 28 D HA 0.326 4.966 4.640 0.000 0.000 0.240 28 D C -0.252 176.060 176.300 0.021 0.000 1.250 28 D CA 0.018 54.011 54.000 -0.012 0.000 0.967 28 D CB -0.187 40.605 40.800 -0.012 0.000 1.059 28 D HN 0.362 nan 8.370 nan 0.000 0.512 29 V N 3.133 123.060 119.914 0.021 0.000 2.539 29 V HA 0.116 4.236 4.120 0.000 0.000 0.300 29 V C 1.881 178.007 176.094 0.053 0.000 1.019 29 V CA 0.330 62.649 62.300 0.033 0.000 1.160 29 V CB 0.286 32.124 31.823 0.025 0.000 0.901 29 V HN 0.798 nan 8.190 nan 0.000 0.481 30 G N 4.023 112.865 108.800 0.070 0.000 2.269 30 G HA2 -0.257 3.703 3.960 0.000 0.000 0.277 30 G HA3 -0.257 3.703 3.960 0.000 0.000 0.277 30 G C 0.901 175.866 174.900 0.108 0.000 1.008 30 G CA 0.596 45.748 45.100 0.087 0.000 0.774 30 G HN 1.386 nan 8.290 nan 0.000 0.511 31 G N -1.580 107.294 108.800 0.123 0.000 2.683 31 G HA2 0.294 4.254 3.960 0.000 0.000 0.213 31 G HA3 0.294 4.254 3.960 0.000 0.000 0.213 31 G C 0.336 175.416 174.900 0.301 0.000 1.142 31 G CA 0.128 45.316 45.100 0.146 0.000 0.793 31 G HN 0.381 nan 8.290 nan 0.000 0.534 32 Y N 2.112 122.455 120.300 0.072 0.000 2.328 32 Y HA 0.317 4.867 4.550 0.000 0.000 0.337 32 Y C 0.005 175.975 175.900 0.117 0.000 1.008 32 Y CA -2.417 55.748 58.100 0.110 0.000 1.129 32 Y CB 1.283 39.818 38.460 0.126 0.000 1.185 32 Y HN 0.187 nan 8.280 nan 0.000 0.476 33 N N 3.702 122.426 118.700 0.039 0.000 2.610 33 N HA 0.000 4.740 4.740 0.000 0.000 0.309 33 N C -0.401 175.066 175.510 -0.070 0.000 1.536 33 N CA -0.159 52.893 53.050 0.002 0.000 0.954 33 N CB -0.212 38.276 38.487 0.000 0.000 1.310 33 N HN 0.578 nan 8.380 nan 0.000 0.502 34 Y N 0.644 120.820 120.300 -0.207 0.000 2.571 34 Y HA 0.249 4.799 4.550 0.000 0.000 0.275 34 Y C 0.228 176.097 175.900 -0.052 0.000 1.179 34 Y CA -0.512 57.465 58.100 -0.205 0.000 1.242 34 Y CB 0.429 38.704 38.460 -0.308 0.000 1.126 34 Y HN -0.096 nan 8.280 nan 0.000 0.524 35 V N 2.387 122.355 119.914 0.091 0.000 2.493 35 V HA 0.039 4.159 4.120 0.000 0.000 0.292 35 V C 0.154 176.231 176.094 -0.028 0.000 1.016 35 V CA 0.343 62.657 62.300 0.024 0.000 1.097 35 V CB -0.212 31.625 31.823 0.023 0.000 0.947 35 V HN 0.424 nan 8.190 nan 0.000 0.479 36 S N 4.066 119.694 115.700 -0.121 0.000 2.502 36 S HA 0.664 5.134 4.470 0.000 0.000 0.304 36 S C -1.267 172.987 174.600 -0.576 0.000 1.097 36 S CA -0.914 57.132 58.200 -0.258 0.000 1.045 36 S CB 1.071 64.116 63.200 -0.259 0.000 1.019 36 S HN 0.581 nan 8.310 nan 0.000 0.481 37 W N 2.033 123.104 121.300 -0.383 0.000 2.478 37 W HA 0.623 5.283 4.660 0.000 0.000 0.318 37 W C -1.308 175.018 176.519 -0.320 0.000 1.062 37 W CA -0.482 56.730 57.345 -0.221 0.000 1.210 37 W CB 1.237 30.696 29.460 -0.003 0.000 1.325 37 W HN 0.672 nan 8.180 nan 0.000 0.496 38 Y N 1.461 121.973 120.300 0.353 0.000 2.406 38 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 38 Y C -0.046 175.884 175.900 0.049 0.000 0.975 38 Y CA -1.744 56.469 58.100 0.188 0.000 1.056 38 Y CB 1.225 39.776 38.460 0.152 0.000 1.210 38 Y HN 0.420 nan 8.280 nan 0.000 0.448 39 Q N 2.221 122.015 119.800 -0.011 0.000 2.222 39 Q HA 0.656 4.996 4.340 0.000 0.000 0.252 39 Q C -1.109 174.740 176.000 -0.251 0.000 0.926 39 Q CA -1.038 54.449 55.803 -0.528 0.000 0.899 39 Q CB 2.241 30.580 28.738 -0.665 0.000 1.250 39 Q HN 0.709 nan 8.270 nan 0.000 0.441 40 Q N 0.650 120.239 119.800 -0.351 0.000 2.280 40 Q HA 0.344 4.684 4.340 0.000 0.000 0.259 40 Q C -1.629 174.245 176.000 -0.209 0.000 0.964 40 Q CA -0.701 55.002 55.803 -0.166 0.000 0.844 40 Q CB 1.034 29.787 28.738 0.025 0.000 1.334 40 Q HN 0.842 nan 8.270 nan 0.000 0.423 41 H N 1.481 120.562 119.070 0.019 0.000 2.547 41 H HA 0.511 5.067 4.556 0.000 0.000 0.362 41 H C 0.068 175.423 175.328 0.045 0.000 1.181 41 H CA 0.013 56.084 56.048 0.038 0.000 1.376 41 H CB 1.431 31.220 29.762 0.044 0.000 1.488 41 H HN 0.789 nan 8.280 nan 0.000 0.583 42 A N 2.025 124.955 122.820 0.183 0.000 2.981 42 A HA 0.405 4.725 4.320 0.000 0.000 0.280 42 A C 1.275 178.917 177.584 0.097 0.000 1.797 42 A CA 0.774 52.881 52.037 0.117 0.000 1.456 42 A CB -1.392 17.670 19.000 0.103 0.000 1.057 42 A HN 0.985 nan 8.150 nan 0.000 0.602 43 G N 0.567 109.421 108.800 0.090 0.000 3.987 43 G HA2 -0.028 3.932 3.960 0.000 0.000 0.220 43 G HA3 -0.028 3.932 3.960 0.000 0.000 0.220 43 G C 0.175 175.113 174.900 0.062 0.000 0.871 43 G CA 0.091 45.231 45.100 0.065 0.000 0.881 43 G HN 0.785 nan 8.290 nan 0.000 0.674 44 K N 0.962 121.411 120.400 0.081 0.000 2.238 44 K HA 0.854 5.174 4.320 0.000 0.000 0.239 44 K C -0.151 176.481 176.600 0.052 0.000 0.987 44 K CA 0.044 56.374 56.287 0.072 0.000 0.857 44 K CB 2.045 34.609 32.500 0.107 0.000 1.154 44 K HN 0.373 nan 8.250 nan 0.000 0.439 45 A N 2.616 125.458 122.820 0.036 0.000 2.316 45 A HA 0.393 4.713 4.320 0.000 0.000 0.284 45 A C -2.218 175.386 177.584 0.032 0.000 1.115 45 A CA -1.649 50.399 52.037 0.018 0.000 0.812 45 A CB -0.080 18.921 19.000 0.001 0.000 1.064 45 A HN 0.628 nan 8.150 nan 0.000 0.489 46 P HA 0.037 nan 4.420 nan 0.000 0.264 46 P C -0.467 176.900 177.300 0.110 0.000 1.236 46 P CA -0.161 62.976 63.100 0.063 0.000 0.811 46 P CB 0.396 32.116 31.700 0.034 0.000 0.840 47 K N 3.376 123.832 120.400 0.093 0.000 2.448 47 K HA 0.074 4.394 4.320 0.000 0.000 0.278 47 K C -0.522 176.183 176.600 0.175 0.000 1.009 47 K CA -0.113 56.230 56.287 0.094 0.000 0.995 47 K CB 0.655 33.177 32.500 0.037 0.000 0.917 47 K HN 0.247 nan 8.250 nan 0.000 0.481 48 V N 6.824 126.834 119.914 0.159 0.000 2.348 48 V HA 0.164 4.284 4.120 0.000 0.000 0.270 48 V C 0.811 176.913 176.094 0.014 0.000 1.037 48 V CA -0.173 62.198 62.300 0.118 0.000 0.872 48 V CB 0.915 32.812 31.823 0.124 0.000 1.002 48 V HN 0.810 nan 8.190 nan 0.000 0.464 49 I N 6.495 127.058 120.570 -0.012 0.000 3.462 49 I HA 0.437 4.607 4.170 0.000 0.000 0.290 49 I C 0.485 176.583 176.117 -0.032 0.000 1.236 49 I CA 0.832 62.066 61.300 -0.110 0.000 1.418 49 I CB 0.367 38.220 38.000 -0.245 0.000 1.102 49 I HN 0.568 nan 8.210 nan 0.000 0.441 50 I N -1.622 118.987 120.570 0.066 0.000 3.263 50 I HA 0.292 4.462 4.170 0.000 0.000 0.314 50 I C -1.558 174.666 176.117 0.178 0.000 1.269 50 I CA -0.971 60.393 61.300 0.105 0.000 0.942 50 I CB 2.497 40.572 38.000 0.124 0.000 1.305 50 I HN -0.032 nan 8.210 nan 0.000 0.474 51 Y N -0.359 119.899 120.300 -0.071 0.000 2.818 51 Y HA 0.360 4.910 4.550 0.000 0.000 0.341 51 Y C -0.710 175.124 175.900 -0.109 0.000 1.283 51 Y CA -1.465 56.559 58.100 -0.127 0.000 1.075 51 Y CB 0.268 38.623 38.460 -0.175 0.000 1.370 51 Y HN 0.629 nan 8.280 nan 0.000 0.448 52 E N 1.346 121.539 120.200 -0.012 0.000 2.149 52 E HA -0.248 4.102 4.350 0.000 0.000 0.191 52 E C 1.094 177.621 176.600 -0.120 0.000 1.384 52 E CA 0.931 57.260 56.400 -0.118 0.000 0.698 52 E CB -0.946 28.683 29.700 -0.118 0.000 1.086 52 E HN 1.587 nan 8.360 nan 0.000 0.338 53 V N -0.448 119.438 119.914 -0.046 0.000 0.625 53 V HA -0.528 3.592 4.120 0.000 0.000 0.092 53 V C 1.453 177.530 176.094 -0.029 0.000 1.571 53 V CA 2.738 65.045 62.300 0.011 0.000 3.305 53 V CB -1.062 30.780 31.823 0.031 0.000 0.579 53 V HN 0.797 nan 8.190 nan 0.000 0.588 54 N N 1.076 119.721 118.700 -0.092 0.000 2.370 54 N HA 0.110 4.850 4.740 0.000 0.000 0.198 54 N C 0.211 175.591 175.510 -0.217 0.000 1.156 54 N CA 0.285 53.265 53.050 -0.118 0.000 0.839 54 N CB 0.124 38.560 38.487 -0.086 0.000 0.989 54 N HN 0.798 nan 8.380 nan 0.000 0.468 55 K N 0.817 120.981 120.400 -0.395 0.000 2.244 55 K HA 0.389 4.709 4.320 0.000 0.000 0.260 55 K C -0.400 175.787 176.600 -0.687 0.000 0.951 55 K CA -0.400 55.475 56.287 -0.687 0.000 0.826 55 K CB 2.057 33.726 32.500 -1.386 0.000 1.108 55 K HN 0.044 nan 8.250 nan 0.000 0.433 56 R N 3.160 123.439 120.500 -0.367 0.000 2.460 56 R HA 0.414 4.754 4.340 0.000 0.000 0.303 56 R C -2.124 174.239 176.300 0.104 0.000 0.968 56 R CA -1.916 54.119 56.100 -0.108 0.000 0.889 56 R CB 1.051 31.307 30.300 -0.073 0.000 1.123 56 R HN 0.512 nan 8.270 nan 0.000 0.455 57 P HA -0.003 nan 4.420 nan 0.000 0.277 57 P C -0.414 176.937 177.300 0.084 0.000 1.276 57 P CA -0.423 62.822 63.100 0.242 0.000 0.788 57 P CB 0.480 32.253 31.700 0.123 0.000 1.114 58 S N -0.500 115.229 115.700 0.049 0.000 2.596 58 S HA 0.287 4.757 4.470 0.000 0.000 0.298 58 S C 1.306 175.910 174.600 0.007 0.000 1.255 58 S CA 1.356 59.570 58.200 0.022 0.000 1.083 58 S CB -1.533 61.674 63.200 0.011 0.000 0.837 58 S HN 0.881 nan 8.310 nan 0.000 0.499 59 G N 3.579 112.381 108.800 0.003 0.000 5.259 59 G HA2 -0.298 3.662 3.960 0.000 0.000 0.288 59 G HA3 -0.298 3.662 3.960 0.000 0.000 0.288 59 G C 0.126 175.016 174.900 -0.017 0.000 1.534 59 G CA -0.361 44.736 45.100 -0.005 0.000 1.031 59 G HN 1.668 nan 8.290 nan 0.000 0.724 60 V N 3.148 123.034 119.914 -0.046 0.000 3.972 60 V HA -0.064 4.057 4.120 0.000 0.000 0.401 60 V C -1.241 174.821 176.094 -0.052 0.000 1.430 60 V CA 0.879 63.114 62.300 -0.109 0.000 1.803 60 V CB -0.931 30.797 31.823 -0.159 0.000 1.686 60 V HN 0.858 nan 8.190 nan 0.000 0.457 61 P HA 0.040 nan 4.420 nan 0.000 0.262 61 P C 0.446 177.840 177.300 0.156 0.000 1.199 61 P CA 0.105 63.275 63.100 0.117 0.000 0.763 61 P CB 0.544 32.377 31.700 0.222 0.000 0.790 62 D N 3.237 123.688 120.400 0.086 0.000 2.407 62 D HA -0.140 4.500 4.640 0.000 0.000 0.234 62 D C 1.583 177.921 176.300 0.064 0.000 1.029 62 D CA 0.679 54.714 54.000 0.059 0.000 0.937 62 D CB 0.095 40.910 40.800 0.025 0.000 0.882 62 D HN 0.420 nan 8.370 nan 0.000 0.531 63 R N -1.393 119.171 120.500 0.106 0.000 2.189 63 R HA 0.110 4.450 4.340 0.000 0.000 0.203 63 R C 0.415 176.733 176.300 0.029 0.000 1.012 63 R CA 0.075 56.200 56.100 0.041 0.000 1.015 63 R CB -0.573 29.733 30.300 0.010 0.000 0.938 63 R HN -0.072 nan 8.270 nan 0.000 0.472 64 F N 2.154 122.067 119.950 -0.063 0.000 2.504 64 F HA 0.316 4.844 4.527 0.000 0.000 0.369 64 F C 0.238 175.970 175.800 -0.112 0.000 1.082 64 F CA -0.091 57.852 58.000 -0.095 0.000 1.216 64 F CB 0.989 39.959 39.000 -0.050 0.000 1.108 64 F HN 0.015 nan 8.300 nan 0.000 0.554 65 S N 0.872 116.576 115.700 0.007 0.000 2.632 65 S HA 0.901 5.371 4.470 0.000 0.000 0.289 65 S C -0.148 174.377 174.600 -0.126 0.000 1.115 65 S CA -0.987 57.181 58.200 -0.054 0.000 0.889 65 S CB 1.962 65.119 63.200 -0.071 0.000 1.116 65 S HN 0.829 nan 8.310 nan 0.000 0.486 66 G N 0.009 108.751 108.800 -0.097 0.000 2.533 66 G HA2 0.714 4.674 3.960 0.000 0.000 0.304 66 G HA3 0.714 4.674 3.960 0.000 0.000 0.304 66 G C -1.215 173.659 174.900 -0.044 0.000 1.263 66 G CA -0.642 44.408 45.100 -0.083 0.000 0.964 66 G HN 0.668 nan 8.290 nan 0.000 0.479 67 S N -0.700 115.000 115.700 -0.000 0.000 2.552 67 S HA 0.724 5.194 4.470 0.000 0.000 0.272 67 S C -1.324 173.311 174.600 0.059 0.000 1.150 67 S CA -0.746 57.462 58.200 0.013 0.000 0.849 67 S CB 2.340 65.532 63.200 -0.013 0.000 1.113 67 S HN 0.920 nan 8.310 nan 0.000 0.458 68 K N 0.844 121.272 120.400 0.047 0.000 2.580 68 K HA 0.736 5.056 4.320 0.000 0.000 0.258 68 K C -1.798 174.828 176.600 0.044 0.000 0.936 68 K CA -0.065 56.259 56.287 0.063 0.000 0.852 68 K CB 1.451 33.998 32.500 0.077 0.000 1.329 68 K HN 0.579 nan 8.250 nan 0.000 0.430 69 S N 1.323 117.050 115.700 0.046 0.000 2.565 69 S HA 0.681 5.151 4.470 0.000 0.000 0.269 69 S C 0.239 174.864 174.600 0.041 0.000 1.153 69 S CA -0.272 57.950 58.200 0.037 0.000 0.835 69 S CB 1.403 64.619 63.200 0.026 0.000 1.122 69 S HN 1.193 nan 8.310 nan 0.000 0.462 70 G N 2.600 111.422 108.800 0.037 0.000 3.947 70 G HA2 -0.396 3.564 3.960 0.000 0.000 0.365 70 G HA3 -0.396 3.564 3.960 0.000 0.000 0.365 70 G C 0.359 175.285 174.900 0.043 0.000 1.532 70 G CA 1.814 46.936 45.100 0.036 0.000 1.426 70 G HN 0.736 nan 8.290 nan 0.000 0.794 71 N N -0.258 118.468 118.700 0.043 0.000 2.116 71 N HA 0.346 5.086 4.740 0.000 0.000 0.230 71 N C -0.985 174.558 175.510 0.054 0.000 1.326 71 N CA 0.578 53.656 53.050 0.047 0.000 0.867 71 N CB 1.456 39.966 38.487 0.038 0.000 1.174 71 N HN 0.434 nan 8.380 nan 0.000 0.506 72 T N 0.318 114.908 114.554 0.060 0.000 2.890 72 T HA 0.680 5.030 4.350 0.000 0.000 0.295 72 T C -0.542 174.215 174.700 0.094 0.000 0.993 72 T CA -0.632 61.513 62.100 0.074 0.000 0.979 72 T CB 1.744 70.647 68.868 0.058 0.000 0.967 72 T HN 0.075 nan 8.240 nan 0.000 0.441 73 A N 2.780 125.683 122.820 0.137 0.000 2.282 73 A HA 0.927 5.247 4.320 0.000 0.000 0.319 73 A C -0.066 177.693 177.584 0.293 0.000 1.121 73 A CA -0.641 51.523 52.037 0.210 0.000 0.836 73 A CB 0.856 19.996 19.000 0.233 0.000 1.146 73 A HN 0.734 nan 8.150 nan 0.000 0.494 74 S N -0.529 115.335 115.700 0.273 0.000 2.541 74 S HA 0.604 5.074 4.470 0.000 0.000 0.271 74 S C -1.419 173.060 174.600 -0.202 0.000 1.133 74 S CA -0.421 57.833 58.200 0.089 0.000 0.876 74 S CB 1.532 64.728 63.200 -0.006 0.000 1.105 74 S HN 1.064 nan 8.310 nan 0.000 0.470 75 L N 2.130 122.995 121.223 -0.597 0.000 2.415 75 L HA 0.586 4.926 4.340 0.000 0.000 0.268 75 L C -0.830 175.705 176.870 -0.559 0.000 0.984 75 L CA 0.238 54.554 54.840 -0.872 0.000 0.853 75 L CB 1.403 42.342 42.059 -1.866 0.000 1.215 75 L HN 0.652 nan 8.230 nan 0.000 0.419 76 T N 4.095 118.431 114.554 -0.363 0.000 2.806 76 T HA 0.449 4.799 4.350 0.000 0.000 0.290 76 T C -0.284 174.228 174.700 -0.314 0.000 0.966 76 T CA -0.254 61.670 62.100 -0.293 0.000 1.060 76 T CB 1.249 70.002 68.868 -0.193 0.000 0.927 76 T HN 0.312 nan 8.240 nan 0.000 0.485 77 V N 4.321 124.014 119.914 -0.367 0.000 2.270 77 V HA 0.199 4.319 4.120 0.000 0.000 0.263 77 V C 0.374 176.304 176.094 -0.273 0.000 1.066 77 V CA -0.749 61.297 62.300 -0.422 0.000 0.857 77 V CB 0.491 31.961 31.823 -0.588 0.000 1.099 77 V HN 0.970 nan 8.190 nan 0.000 0.476 78 S N 3.590 119.166 115.700 -0.206 0.000 3.072 78 S HA 0.518 4.988 4.470 0.000 0.000 0.306 78 S C 0.981 175.512 174.600 -0.115 0.000 1.207 78 S CA 0.198 58.317 58.200 -0.135 0.000 1.008 78 S CB 0.299 63.441 63.200 -0.096 0.000 1.390 78 S HN 1.424 nan 8.310 nan 0.000 0.523 79 G N 2.770 111.500 108.800 -0.117 0.000 3.030 79 G HA2 -0.169 3.791 3.960 0.000 0.000 0.233 79 G HA3 -0.169 3.791 3.960 0.000 0.000 0.233 79 G C -0.335 174.502 174.900 -0.106 0.000 1.091 79 G CA -1.017 44.029 45.100 -0.090 0.000 1.113 79 G HN 0.636 nan 8.290 nan 0.000 0.556 80 L N 0.767 121.915 121.223 -0.125 0.000 2.615 80 L HA 0.054 4.394 4.340 0.000 0.000 0.284 80 L C 0.655 177.481 176.870 -0.074 0.000 1.237 80 L CA 0.572 55.336 54.840 -0.128 0.000 0.905 80 L CB 0.404 42.389 42.059 -0.123 0.000 1.149 80 L HN 0.457 nan 8.230 nan 0.000 0.499 81 Q N 2.817 122.580 119.800 -0.062 0.000 2.306 81 Q HA 0.282 4.622 4.340 0.000 0.000 0.265 81 Q C 0.720 176.725 176.000 0.008 0.000 1.022 81 Q CA -0.114 55.681 55.803 -0.013 0.000 0.853 81 Q CB 1.820 30.565 28.738 0.012 0.000 1.327 81 Q HN 0.776 nan 8.270 nan 0.000 0.449 82 A N 2.075 124.908 122.820 0.021 0.000 1.958 82 A HA -0.231 4.089 4.320 0.000 0.000 0.221 82 A C 1.293 178.911 177.584 0.058 0.000 1.178 82 A CA 1.912 53.969 52.037 0.033 0.000 0.642 82 A CB -0.072 18.944 19.000 0.028 0.000 0.816 82 A HN 0.688 nan 8.150 nan 0.000 0.453 83 E N -0.148 120.094 120.200 0.070 0.000 2.368 83 E HA 0.083 4.433 4.350 0.000 0.000 0.188 83 E C 0.093 176.831 176.600 0.230 0.000 1.061 83 E CA 0.068 56.530 56.400 0.104 0.000 0.933 83 E CB 0.162 29.897 29.700 0.059 0.000 1.091 83 E HN 0.483 nan 8.360 nan 0.000 0.458 84 D N -0.029 120.474 120.400 0.172 0.000 2.360 84 D HA -0.041 4.599 4.640 0.000 0.000 0.210 84 D C 0.154 176.587 176.300 0.222 0.000 1.047 84 D CA 0.123 54.229 54.000 0.178 0.000 0.854 84 D CB 0.160 40.933 40.800 -0.046 0.000 0.936 84 D HN 0.246 nan 8.370 nan 0.000 0.514 85 E N 0.772 121.087 120.200 0.193 0.000 2.366 85 E HA 0.330 4.680 4.350 0.000 0.000 0.266 85 E C -0.520 176.258 176.600 0.296 0.000 1.015 85 E CA -0.197 56.316 56.400 0.189 0.000 0.906 85 E CB 0.412 30.194 29.700 0.136 0.000 0.979 85 E HN 0.118 nan 8.360 nan 0.000 0.443 86 A N 4.490 127.461 122.820 0.252 0.000 2.433 86 A HA 0.238 4.558 4.320 0.000 0.000 0.294 86 A C -1.620 176.044 177.584 0.134 0.000 1.037 86 A CA -0.908 51.209 52.037 0.133 0.000 0.613 86 A CB 0.865 19.741 19.000 -0.207 0.000 1.359 86 A HN 0.627 nan 8.150 nan 0.000 0.473 87 D N -0.058 120.320 120.400 -0.038 0.000 2.210 87 D HA 0.593 5.233 4.640 0.000 0.000 0.249 87 D C -1.484 174.708 176.300 -0.180 0.000 1.062 87 D CA 0.905 54.866 54.000 -0.065 0.000 0.891 87 D CB 1.055 41.809 40.800 -0.077 0.000 1.186 87 D HN 0.355 nan 8.370 nan 0.000 0.432 88 Y N 0.736 120.921 120.300 -0.191 0.000 2.457 88 Y HA 0.338 4.888 4.550 0.000 0.000 0.343 88 Y C -0.757 175.057 175.900 -0.143 0.000 0.994 88 Y CA -0.791 57.322 58.100 0.022 0.000 1.031 88 Y CB 1.522 40.086 38.460 0.172 0.000 1.246 88 Y HN 0.256 nan 8.280 nan 0.000 0.449 89 Y N 0.905 121.404 120.300 0.332 0.000 2.545 89 Y HA 0.630 5.180 4.550 0.000 0.000 0.348 89 Y C -0.165 175.464 175.900 -0.452 0.000 1.002 89 Y CA -1.482 56.574 58.100 -0.075 0.000 1.039 89 Y CB 1.586 39.850 38.460 -0.328 0.000 1.271 89 Y HN 0.719 nan 8.280 nan 0.000 0.467 90 c N -0.374 117.868 118.600 -0.597 0.000 2.399 90 c HA 0.927 5.497 4.570 0.000 0.000 0.348 90 c C 0.008 173.788 174.090 -0.517 0.000 1.183 90 c CA -0.968 54.850 56.329 -0.852 0.000 2.023 90 c CB 1.162 43.181 42.510 -0.819 0.000 2.361 90 c HN 0.744 nan 8.230 nan 0.000 0.521 91 S N 0.334 115.873 115.700 -0.268 0.000 2.543 91 S HA 0.740 5.210 4.470 0.000 0.000 0.271 91 S C -1.049 173.630 174.600 0.132 0.000 1.148 91 S CA -0.103 58.125 58.200 0.046 0.000 0.914 91 S CB 1.689 65.133 63.200 0.407 0.000 1.096 91 S HN 0.962 nan 8.310 nan 0.000 0.471 92 S N 2.142 117.966 115.700 0.207 0.000 2.548 92 S HA 0.459 4.929 4.470 0.000 0.000 0.276 92 S C -1.814 172.939 174.600 0.256 0.000 1.129 92 S CA -0.454 57.886 58.200 0.233 0.000 0.931 92 S CB 1.020 64.318 63.200 0.163 0.000 1.068 92 S HN 0.655 nan 8.310 nan 0.000 0.480 93 Y N 3.153 123.474 120.300 0.035 0.000 2.556 93 Y HA 0.193 4.743 4.550 0.000 0.000 0.352 93 Y C 1.473 177.359 175.900 -0.023 0.000 1.006 93 Y CA -0.122 57.885 58.100 -0.155 0.000 1.277 93 Y CB 0.412 38.470 38.460 -0.670 0.000 1.136 93 Y HN 0.909 nan 8.280 nan 0.000 0.523 94 E N 3.900 124.013 120.200 -0.145 0.000 2.396 94 E HA 0.034 4.384 4.350 0.000 0.000 0.200 94 E C 0.346 176.740 176.600 -0.344 0.000 1.023 94 E CA 0.922 57.203 56.400 -0.198 0.000 0.857 94 E CB -0.094 29.490 29.700 -0.193 0.000 0.775 94 E HN 0.892 nan 8.360 nan 0.000 0.525 95 G N -0.877 107.599 108.800 -0.541 0.000 2.873 95 G HA2 0.044 4.004 3.960 0.000 0.000 0.507 95 G HA3 0.044 4.004 3.960 0.000 0.000 0.507 95 G C 0.034 174.506 174.900 -0.713 0.000 1.440 95 G CA -0.523 44.260 45.100 -0.530 0.000 1.016 95 G HN 0.233 nan 8.290 nan 0.000 0.615 96 S N 1.634 116.943 115.700 -0.651 0.000 4.108 96 S HA -0.383 4.088 4.470 0.000 0.000 0.550 96 S C 1.852 175.949 174.600 -0.837 0.000 1.916 96 S CA 3.059 60.978 58.200 -0.467 0.000 4.207 96 S CB -1.219 61.866 63.200 -0.191 0.000 0.522 96 S HN 2.296 nan 8.310 nan 0.000 0.534 97 D N 2.044 122.163 120.400 -0.468 0.000 2.635 97 D HA -0.169 4.471 4.640 0.000 0.000 0.207 97 D C 0.397 176.195 176.300 -0.837 0.000 1.026 97 D CA 1.473 55.206 54.000 -0.446 0.000 1.000 97 D CB -0.690 39.977 40.800 -0.222 0.000 0.846 97 D HN 0.310 nan 8.370 nan 0.000 0.476 98 N N -0.292 117.639 118.700 -1.282 0.000 2.284 98 N HA 0.432 5.172 4.740 0.000 0.000 0.300 98 N C -1.421 173.264 175.510 -1.375 0.000 1.047 98 N CA -0.595 51.782 53.050 -1.122 0.000 0.821 98 N CB 1.406 39.533 38.487 -0.601 0.000 1.337 98 N HN -0.046 nan 8.380 nan 0.000 0.482 99 F N 0.197 120.071 119.950 -0.127 0.000 2.607 99 F HA 0.441 4.968 4.527 0.000 0.000 0.322 99 F C -0.299 175.531 175.800 0.050 0.000 1.176 99 F CA -0.983 57.024 58.000 0.012 0.000 0.977 99 F CB 0.823 39.863 39.000 0.067 0.000 1.242 99 F HN -0.088 nan 8.300 nan 0.000 0.465 100 V N 3.521 123.595 119.914 0.267 0.000 2.555 100 V HA 0.535 4.655 4.120 0.000 0.000 0.302 100 V C -0.908 175.378 176.094 0.320 0.000 1.038 100 V CA -0.717 61.712 62.300 0.215 0.000 0.887 100 V CB 2.082 33.974 31.823 0.116 0.000 0.991 100 V HN 0.651 nan 8.190 nan 0.000 0.434 101 F N 1.390 121.361 119.950 0.036 0.000 2.594 101 F HA 0.867 5.394 4.527 0.000 0.000 0.335 101 F C 0.784 176.607 175.800 0.038 0.000 1.058 101 F CA -0.420 57.581 58.000 0.002 0.000 0.981 101 F CB 2.094 41.029 39.000 -0.108 0.000 1.289 101 F HN 0.599 nan 8.300 nan 0.000 0.490 102 G N -0.398 108.377 108.800 -0.040 0.000 2.531 102 G HA2 0.430 4.390 3.960 0.000 0.000 0.313 102 G HA3 0.430 4.390 3.960 0.000 0.000 0.313 102 G C 0.148 175.225 174.900 0.295 0.000 1.238 102 G CA -0.035 45.115 45.100 0.084 0.000 0.994 102 G HN 0.641 nan 8.290 nan 0.000 0.493 103 T N -1.987 112.703 114.554 0.227 0.000 3.054 103 T HA 0.430 4.780 4.350 0.000 0.000 0.259 103 T C 1.170 176.011 174.700 0.235 0.000 1.092 103 T CA 0.763 63.003 62.100 0.234 0.000 1.121 103 T CB -0.045 68.898 68.868 0.125 0.000 0.912 103 T HN 2.120 nan 8.240 nan 0.000 0.489 104 G N 1.193 110.031 108.800 0.063 0.000 3.055 104 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 104 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 104 G C -0.498 174.314 174.900 -0.147 0.000 1.087 104 G CA -0.728 44.145 45.100 -0.379 0.000 0.779 104 G HN 0.336 nan 8.290 nan 0.000 0.599 105 T N 2.832 117.316 114.554 -0.117 0.000 3.029 105 T HA 0.383 4.733 4.350 0.000 0.000 0.346 105 T C 0.646 175.331 174.700 -0.024 0.000 1.211 105 T CA -0.477 61.605 62.100 -0.031 0.000 1.009 105 T CB 1.100 69.987 68.868 0.031 0.000 1.084 105 T HN 0.729 nan 8.240 nan 0.000 0.536 106 K N 3.721 124.090 120.400 -0.051 0.000 2.430 106 K HA 0.152 4.472 4.320 0.000 0.000 0.280 106 K C -0.539 176.034 176.600 -0.044 0.000 1.063 106 K CA -0.088 56.182 56.287 -0.028 0.000 1.071 106 K CB 0.150 32.620 32.500 -0.050 0.000 0.899 106 K HN 0.303 nan 8.250 nan 0.000 0.473 107 V N 4.454 124.371 119.914 0.005 0.000 2.394 107 V HA 0.226 4.346 4.120 0.000 0.000 0.282 107 V C -0.126 175.945 176.094 -0.038 0.000 1.031 107 V CA -0.662 61.599 62.300 -0.064 0.000 0.881 107 V CB 1.575 33.311 31.823 -0.146 0.000 0.982 107 V HN 0.792 nan 8.190 nan 0.000 0.451 108 T N 3.833 118.333 114.554 -0.089 0.000 2.812 108 T HA 0.381 4.731 4.350 0.000 0.000 0.282 108 T C -0.180 174.488 174.700 -0.053 0.000 0.990 108 T CA -0.435 61.626 62.100 -0.065 0.000 0.960 108 T CB 1.625 70.410 68.868 -0.139 0.000 0.948 108 T HN 0.327 nan 8.240 nan 0.000 0.438 109 V N 5.414 125.332 119.914 0.006 0.000 2.326 109 V HA 0.124 4.244 4.120 0.000 0.000 0.249 109 V C 0.695 176.835 176.094 0.076 0.000 1.114 109 V CA -0.485 61.827 62.300 0.020 0.000 1.028 109 V CB -0.790 31.049 31.823 0.026 0.000 1.170 109 V HN 0.771 nan 8.190 nan 0.000 0.494 110 L N 4.510 125.777 121.223 0.072 0.000 2.771 110 L HA -0.020 4.320 4.340 0.000 0.000 0.278 110 L C 1.717 178.719 176.870 0.220 0.000 1.175 110 L CA 0.645 55.601 54.840 0.194 0.000 0.973 110 L CB -0.222 41.913 42.059 0.127 0.000 1.286 110 L HN 0.707 nan 8.230 nan 0.000 0.481 111 G N 3.112 112.097 108.800 0.309 0.000 2.411 111 G HA2 -0.018 3.942 3.960 0.000 0.000 0.213 111 G HA3 -0.018 3.942 3.960 0.000 0.000 0.213 111 G C 0.676 175.609 174.900 0.055 0.000 1.166 111 G CA 0.115 45.291 45.100 0.127 0.000 0.802 111 G HN 0.594 nan 8.290 nan 0.000 0.533 112 Q N -0.193 119.624 119.800 0.028 0.000 2.427 112 Q HA 0.437 4.777 4.340 0.000 0.000 0.232 112 Q C -2.571 173.529 176.000 0.168 0.000 1.018 112 Q CA -1.900 53.864 55.803 -0.066 0.000 0.965 112 Q CB 0.940 29.413 28.738 -0.441 0.000 1.232 112 Q HN -0.015 nan 8.270 nan 0.000 0.510 113 P HA -0.029 nan 4.420 nan 0.000 0.271 113 P C -1.196 176.304 177.300 0.334 0.000 1.216 113 P CA -0.206 62.993 63.100 0.165 0.000 0.776 113 P CB 0.440 32.198 31.700 0.096 0.000 0.881 114 K N 2.702 123.271 120.400 0.282 0.000 2.383 114 K HA 0.327 4.647 4.320 0.000 0.000 0.286 114 K C -0.855 175.906 176.600 0.269 0.000 1.051 114 K CA -0.073 56.383 56.287 0.281 0.000 0.974 114 K CB 0.096 32.669 32.500 0.122 0.000 0.968 114 K HN 0.485 nan 8.250 nan 0.000 0.475 115 A N 5.073 128.104 122.820 0.352 0.000 2.271 115 A HA 0.316 4.636 4.320 0.000 0.000 0.317 115 A C -0.556 177.143 177.584 0.191 0.000 1.245 115 A CA -0.841 51.347 52.037 0.251 0.000 0.857 115 A CB 0.352 19.504 19.000 0.253 0.000 1.175 115 A HN 0.806 nan 8.150 nan 0.000 0.512 116 N N 3.085 121.850 118.700 0.109 0.000 2.472 116 N HA 0.432 5.172 4.740 0.000 0.000 0.277 116 N C -2.478 173.000 175.510 -0.054 0.000 1.081 116 N CA -1.339 51.720 53.050 0.014 0.000 0.973 116 N CB 1.028 39.551 38.487 0.060 0.000 1.105 116 N HN 0.451 nan 8.380 nan 0.000 0.470 117 P HA 0.041 nan 4.420 nan 0.000 0.267 117 P C -0.822 176.424 177.300 -0.090 0.000 1.209 117 P CA -0.068 62.907 63.100 -0.208 0.000 0.763 117 P CB 0.221 31.594 31.700 -0.546 0.000 0.816 118 T N 3.245 117.801 114.554 0.003 0.000 2.737 118 T HA 0.246 4.596 4.350 0.000 0.000 0.296 118 T C 0.166 174.869 174.700 0.005 0.000 0.922 118 T CA -0.223 61.889 62.100 0.020 0.000 1.079 118 T CB 0.534 69.440 68.868 0.062 0.000 0.892 118 T HN 0.304 nan 8.240 nan 0.000 0.514 119 V N 4.904 124.809 119.914 -0.015 0.000 2.555 119 V HA 0.854 4.974 4.120 0.000 0.000 0.302 119 V C -0.475 175.642 176.094 0.039 0.000 1.038 119 V CA -0.433 61.854 62.300 -0.021 0.000 0.887 119 V CB 1.954 33.724 31.823 -0.088 0.000 0.991 119 V HN 1.044 nan 8.190 nan 0.000 0.434 120 T N 5.268 119.875 114.554 0.088 0.000 3.011 120 T HA 0.512 4.862 4.350 0.000 0.000 0.303 120 T C -0.963 173.917 174.700 0.300 0.000 0.997 120 T CA -0.510 61.718 62.100 0.214 0.000 1.007 120 T CB 1.265 70.331 68.868 0.329 0.000 1.017 120 T HN 0.697 nan 8.240 nan 0.000 0.443 121 L N 3.997 125.403 121.223 0.305 0.000 2.295 121 L HA 0.700 5.040 4.340 0.000 0.000 0.285 121 L C -1.396 175.809 176.870 0.558 0.000 1.035 121 L CA -0.923 54.122 54.840 0.341 0.000 0.806 121 L CB 0.856 43.026 42.059 0.184 0.000 1.214 121 L HN 0.648 nan 8.230 nan 0.000 0.426 122 F N 4.509 124.512 119.950 0.089 0.000 2.507 122 F HA 0.602 5.129 4.527 0.000 0.000 0.325 122 F C -2.125 173.684 175.800 0.015 0.000 1.116 122 F CA -3.254 54.778 58.000 0.054 0.000 0.930 122 F CB 1.309 40.328 39.000 0.032 0.000 1.146 122 F HN 0.274 nan 8.300 nan 0.000 0.447 123 P HA 0.319 nan 4.420 nan 0.000 0.285 123 P C -2.777 174.443 177.300 -0.134 0.000 1.269 123 P CA -2.090 60.957 63.100 -0.088 0.000 0.844 123 P CB 0.839 32.580 31.700 0.068 0.000 1.094 124 P HA -0.021 nan 4.420 nan 0.000 0.260 124 P C 0.283 177.526 177.300 -0.096 0.000 1.185 124 P CA 0.500 63.431 63.100 -0.281 0.000 0.763 124 P CB 0.033 31.437 31.700 -0.494 0.000 0.776 125 S N 2.013 117.693 115.700 -0.034 0.000 2.600 125 S HA 0.063 4.533 4.470 0.000 0.000 0.265 125 S C 1.720 176.338 174.600 0.029 0.000 1.325 125 S CA 0.017 58.228 58.200 0.019 0.000 1.002 125 S CB 0.141 63.354 63.200 0.022 0.000 0.921 125 S HN 0.539 nan 8.310 nan 0.000 0.554 126 S N 0.967 116.697 115.700 0.050 0.000 2.390 126 S HA -0.281 4.189 4.470 0.000 0.000 0.234 126 S C 1.580 176.199 174.600 0.032 0.000 1.063 126 S CA 1.580 59.810 58.200 0.051 0.000 1.108 126 S CB -0.970 62.257 63.200 0.044 0.000 0.975 126 S HN 0.784 nan 8.310 nan 0.000 0.442 127 E N 1.131 121.343 120.200 0.019 0.000 2.051 127 E HA -0.128 4.222 4.350 0.000 0.000 0.192 127 E C 2.270 178.869 176.600 -0.002 0.000 0.991 127 E CA 1.153 57.559 56.400 0.009 0.000 0.799 127 E CB -0.420 29.284 29.700 0.005 0.000 0.748 127 E HN 0.763 nan 8.360 nan 0.000 0.449 128 E N 0.475 120.667 120.200 -0.014 0.000 2.085 128 E HA -0.179 4.171 4.350 0.000 0.000 0.194 128 E C 2.373 178.957 176.600 -0.027 0.000 0.994 128 E CA 0.736 57.115 56.400 -0.035 0.000 0.801 128 E CB -0.056 29.605 29.700 -0.065 0.000 0.743 128 E HN 0.189 nan 8.360 nan 0.000 0.453 129 L N 0.388 121.607 121.223 -0.008 0.000 2.083 129 L HA -0.221 4.119 4.340 0.000 0.000 0.209 129 L C 2.561 179.447 176.870 0.026 0.000 1.083 129 L CA 1.207 56.061 54.840 0.023 0.000 0.752 129 L CB -0.350 41.750 42.059 0.069 0.000 0.899 129 L HN 0.183 nan 8.230 nan 0.000 0.433 130 Q N -0.496 119.316 119.800 0.020 0.000 2.437 130 Q HA -0.069 4.271 4.340 0.000 0.000 0.210 130 Q C 1.714 177.719 176.000 0.008 0.000 0.972 130 Q CA 1.003 56.816 55.803 0.017 0.000 0.903 130 Q CB 0.020 28.767 28.738 0.015 0.000 0.967 130 Q HN 0.521 nan 8.270 nan 0.000 0.486 131 A N 1.649 124.469 122.820 -0.001 0.000 2.423 131 A HA 0.050 4.370 4.320 0.000 0.000 0.246 131 A C 0.120 177.698 177.584 -0.010 0.000 1.278 131 A CA -0.043 51.989 52.037 -0.008 0.000 0.903 131 A CB -0.761 18.228 19.000 -0.018 0.000 0.997 131 A HN 0.649 nan 8.150 nan 0.000 0.510 132 N N -0.499 118.200 118.700 -0.002 0.000 2.686 132 N HA -0.226 4.514 4.740 0.000 0.000 0.261 132 N C -0.921 174.579 175.510 -0.017 0.000 1.001 132 N CA 0.797 53.847 53.050 0.000 0.000 0.764 132 N CB -0.976 37.515 38.487 0.007 0.000 0.898 132 N HN 0.208 nan 8.380 nan 0.000 0.544 133 K N 0.619 121.000 120.400 -0.032 0.000 2.482 133 K HA 0.733 5.053 4.320 0.000 0.000 0.251 133 K C -1.098 175.443 176.600 -0.099 0.000 0.936 133 K CA -0.164 56.085 56.287 -0.063 0.000 0.791 133 K CB 2.219 34.677 32.500 -0.070 0.000 1.213 133 K HN 0.460 nan 8.250 nan 0.000 0.428 134 A N 2.305 125.044 122.820 -0.134 0.000 2.340 134 A HA 0.667 4.987 4.320 0.000 0.000 0.297 134 A C -0.908 176.511 177.584 -0.274 0.000 1.195 134 A CA -0.485 51.408 52.037 -0.241 0.000 0.769 134 A CB 0.758 19.611 19.000 -0.245 0.000 1.163 134 A HN 0.514 nan 8.150 nan 0.000 0.472 135 T N 2.824 117.201 114.554 -0.295 0.000 2.861 135 T HA 0.620 4.970 4.350 0.000 0.000 0.287 135 T C -0.704 173.817 174.700 -0.298 0.000 1.003 135 T CA -0.279 61.654 62.100 -0.278 0.000 0.977 135 T CB 1.048 69.767 68.868 -0.249 0.000 0.996 135 T HN 0.420 nan 8.240 nan 0.000 0.448 136 L N 2.162 123.219 121.223 -0.277 0.000 2.334 136 L HA 0.859 5.199 4.340 0.000 0.000 0.273 136 L C -0.519 176.373 176.870 0.037 0.000 1.013 136 L CA -0.958 53.794 54.840 -0.146 0.000 0.816 136 L CB 1.529 43.478 42.059 -0.183 0.000 1.278 136 L HN 0.334 nan 8.230 nan 0.000 0.431 137 V N 0.650 120.640 119.914 0.127 0.000 2.525 137 V HA 0.268 4.388 4.120 0.000 0.000 0.299 137 V C -0.945 175.223 176.094 0.124 0.000 1.034 137 V CA -0.551 61.817 62.300 0.113 0.000 0.863 137 V CB 1.968 33.725 31.823 -0.109 0.000 0.999 137 V HN 0.917 nan 8.190 nan 0.000 0.423 138 c N 7.419 126.155 118.600 0.228 0.000 2.125 138 c HA 0.450 5.020 4.570 0.000 0.000 0.355 138 c C 0.238 174.335 174.090 0.013 0.000 1.047 138 c CA -0.669 55.699 56.329 0.065 0.000 1.501 138 c CB -1.166 41.267 42.510 -0.128 0.000 1.783 138 c HN 0.874 nan 8.230 nan 0.000 0.455 139 L N 6.233 127.421 121.223 -0.059 0.000 2.477 139 L HA 0.356 4.696 4.340 0.000 0.000 0.272 139 L C -0.683 176.201 176.870 0.023 0.000 1.157 139 L CA 0.551 55.371 54.840 -0.034 0.000 0.889 139 L CB 0.491 42.485 42.059 -0.108 0.000 1.158 139 L HN 0.586 nan 8.230 nan 0.000 0.473 140 I N 4.872 125.483 120.570 0.069 0.000 2.354 140 I HA 0.231 4.401 4.170 0.000 0.000 0.286 140 I C 0.252 176.557 176.117 0.313 0.000 1.007 140 I CA 0.056 61.405 61.300 0.082 0.000 1.167 140 I CB 1.526 39.473 38.000 -0.087 0.000 1.320 140 I HN 0.545 nan 8.210 nan 0.000 0.458 141 S N 1.968 117.820 115.700 0.253 0.000 2.664 141 S HA 0.640 5.110 4.470 0.000 0.000 0.304 141 S C 0.171 174.981 174.600 0.349 0.000 1.099 141 S CA -0.517 57.849 58.200 0.276 0.000 1.003 141 S CB 1.785 65.069 63.200 0.141 0.000 1.092 141 S HN 0.683 nan 8.310 nan 0.000 0.525 142 D N -1.078 119.462 120.400 0.232 0.000 2.978 142 D HA -0.148 4.492 4.640 0.000 0.000 0.205 142 D C -0.094 176.349 176.300 0.238 0.000 1.093 142 D CA 1.695 55.796 54.000 0.167 0.000 1.006 142 D CB -1.786 39.081 40.800 0.113 0.000 1.116 142 D HN 0.570 nan 8.370 nan 0.000 0.419 143 F N -0.039 119.919 119.950 0.013 0.000 2.589 143 F HA 0.446 4.973 4.527 0.000 0.000 0.352 143 F C 0.142 176.118 175.800 0.294 0.000 1.168 143 F CA -1.034 56.932 58.000 -0.056 0.000 1.353 143 F CB -0.044 38.702 39.000 -0.424 0.000 1.116 143 F HN 0.015 nan 8.300 nan 0.000 0.608 144 Y N 1.968 122.470 120.300 0.335 0.000 2.399 144 Y HA 0.516 5.066 4.550 0.000 0.000 0.327 144 Y C -3.159 172.953 175.900 0.354 0.000 1.111 144 Y CA -3.131 55.163 58.100 0.323 0.000 1.047 144 Y CB 1.998 40.601 38.460 0.238 0.000 1.259 144 Y HN 0.405 nan 8.280 nan 0.000 0.434 145 P HA 0.231 nan 4.420 nan 0.000 0.272 145 P C -0.180 177.071 177.300 -0.082 0.000 1.240 145 P CA -0.061 62.794 63.100 -0.410 0.000 0.791 145 P CB 0.796 32.187 31.700 -0.515 0.000 0.978 146 G N 0.724 109.087 108.800 -0.728 0.000 2.778 146 G HA2 0.407 4.367 3.960 0.000 0.000 0.287 146 G HA3 0.407 4.367 3.960 0.000 0.000 0.287 146 G C -0.324 174.446 174.900 -0.216 0.000 0.747 146 G CA 0.158 44.778 45.100 -0.799 0.000 1.961 146 G HN 0.617 nan 8.290 nan 0.000 0.539 147 A N 1.866 124.790 122.820 0.173 0.000 2.541 147 A HA 0.616 4.936 4.320 0.000 0.000 0.285 147 A C -1.123 176.595 177.584 0.223 0.000 1.058 147 A CA -0.395 51.710 52.037 0.114 0.000 0.886 147 A CB 1.345 20.312 19.000 -0.056 0.000 1.411 147 A HN 1.219 nan 8.150 nan 0.000 0.403 148 V N 1.571 121.613 119.914 0.214 0.000 3.160 148 V HA 0.928 5.048 4.120 0.000 0.000 0.310 148 V C -0.577 175.534 176.094 0.029 0.000 1.181 148 V CA -0.230 62.127 62.300 0.094 0.000 1.047 148 V CB 2.682 34.418 31.823 -0.144 0.000 1.068 148 V HN 1.006 nan 8.190 nan 0.000 0.441 149 T N 1.958 116.499 114.554 -0.022 0.000 2.893 149 T HA 0.744 5.094 4.350 0.000 0.000 0.291 149 T C -1.300 173.364 174.700 -0.059 0.000 1.028 149 T CA -0.411 61.679 62.100 -0.017 0.000 0.995 149 T CB 1.708 70.572 68.868 -0.007 0.000 1.051 149 T HN 0.600 nan 8.240 nan 0.000 0.470 150 V N 1.502 121.391 119.914 -0.041 0.000 2.638 150 V HA 0.859 4.979 4.120 0.000 0.000 0.306 150 V C -0.570 175.498 176.094 -0.044 0.000 1.052 150 V CA -0.863 61.382 62.300 -0.091 0.000 0.885 150 V CB 1.620 33.391 31.823 -0.088 0.000 0.999 150 V HN 1.143 nan 8.190 nan 0.000 0.424 151 A N 3.882 126.641 122.820 -0.103 0.000 2.374 151 A HA 0.833 5.153 4.320 0.000 0.000 0.305 151 A C -1.765 175.790 177.584 -0.048 0.000 1.053 151 A CA -0.492 51.542 52.037 -0.006 0.000 0.726 151 A CB 1.004 20.005 19.000 0.002 0.000 1.229 151 A HN 0.776 nan 8.150 nan 0.000 0.431 152 W N 2.299 123.612 121.300 0.021 0.000 2.391 152 W HA 0.556 5.216 4.660 0.000 0.000 0.311 152 W C 0.191 176.728 176.519 0.031 0.000 1.087 152 W CA -0.166 57.206 57.345 0.045 0.000 1.209 152 W CB 1.649 31.149 29.460 0.067 0.000 1.273 152 W HN 0.516 nan 8.180 nan 0.000 0.482 153 K N 2.568 123.115 120.400 0.245 0.000 2.207 153 K HA 0.809 5.129 4.320 0.000 0.000 0.255 153 K C -0.566 176.048 176.600 0.023 0.000 0.941 153 K CA -1.040 55.312 56.287 0.109 0.000 0.825 153 K CB 1.981 34.506 32.500 0.043 0.000 1.119 153 K HN 0.450 nan 8.250 nan 0.000 0.430 154 A N 2.432 125.167 122.820 -0.141 0.000 2.287 154 A HA 0.342 4.662 4.320 0.000 0.000 0.317 154 A C -0.746 176.685 177.584 -0.254 0.000 1.220 154 A CA -0.565 51.151 52.037 -0.535 0.000 0.835 154 A CB 0.214 18.781 19.000 -0.721 0.000 1.180 154 A HN 0.881 nan 8.150 nan 0.000 0.500 155 D N 1.996 122.273 120.400 -0.206 0.000 2.692 155 D HA -0.204 4.436 4.640 0.000 0.000 0.233 155 D C 1.233 177.520 176.300 -0.022 0.000 1.172 155 D CA 2.684 56.658 54.000 -0.044 0.000 0.636 155 D CB -1.397 39.429 40.800 0.044 0.000 1.028 155 D HN 1.853 nan 8.370 nan 0.000 0.419 156 G N -1.461 107.322 108.800 -0.030 0.000 2.212 156 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 156 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 156 G C 0.461 175.362 174.900 0.002 0.000 0.978 156 G CA 0.421 45.517 45.100 -0.005 0.000 0.632 156 G HN 0.613 nan 8.290 nan 0.000 0.537 157 S N 3.494 119.191 115.700 -0.004 0.000 2.409 157 S HA 0.497 4.967 4.470 0.000 0.000 0.308 157 S C -1.957 172.654 174.600 0.019 0.000 1.080 157 S CA -0.684 57.523 58.200 0.012 0.000 1.081 157 S CB 1.735 64.948 63.200 0.022 0.000 1.009 157 S HN 0.373 nan 8.310 nan 0.000 0.502 158 P HA 0.007 nan 4.420 nan 0.000 0.263 158 P C -0.185 177.151 177.300 0.061 0.000 1.247 158 P CA 0.119 63.253 63.100 0.056 0.000 0.876 158 P CB 0.366 32.094 31.700 0.047 0.000 0.928 159 V N 5.476 125.437 119.914 0.079 0.000 2.461 159 V HA 0.135 4.255 4.120 0.000 0.000 0.275 159 V C 0.384 176.521 176.094 0.072 0.000 1.047 159 V CA -0.389 61.950 62.300 0.066 0.000 0.955 159 V CB 0.463 32.320 31.823 0.057 0.000 0.988 159 V HN 0.295 nan 8.190 nan 0.000 0.471 160 K N 6.501 126.930 120.400 0.049 0.000 2.184 160 K HA 0.716 5.036 4.320 0.000 0.000 0.259 160 K C 0.094 176.704 176.600 0.018 0.000 1.119 160 K CA 0.536 56.845 56.287 0.037 0.000 0.991 160 K CB 1.100 33.619 32.500 0.032 0.000 1.522 160 K HN 0.849 nan 8.250 nan 0.000 0.405 161 A N 0.729 123.549 122.820 0.000 0.000 4.431 161 A HA 0.728 5.048 4.320 0.000 0.000 0.247 161 A C -0.358 177.186 177.584 -0.067 0.000 0.974 161 A CA -0.413 51.610 52.037 -0.023 0.000 0.633 161 A CB -0.156 18.837 19.000 -0.012 0.000 1.698 161 A HN 0.483 nan 8.150 nan 0.000 0.843 162 G N -0.193 108.556 108.800 -0.085 0.000 2.404 162 G HA2 0.558 4.518 3.960 0.000 0.000 0.289 162 G HA3 0.558 4.518 3.960 0.000 0.000 0.289 162 G C -0.428 174.332 174.900 -0.233 0.000 1.074 162 G CA 0.808 45.837 45.100 -0.119 0.000 1.210 162 G HN 1.861 nan 8.290 nan 0.000 0.434 163 V N 1.881 121.614 119.914 -0.301 0.000 3.098 163 V HA 0.721 4.841 4.120 0.000 0.000 0.294 163 V C -1.883 173.895 176.094 -0.527 0.000 1.351 163 V CA -0.960 61.047 62.300 -0.488 0.000 0.999 163 V CB 2.399 33.986 31.823 -0.393 0.000 1.104 163 V HN 0.674 nan 8.190 nan 0.000 0.438 164 E N 2.071 121.772 120.200 -0.832 0.000 2.410 164 E HA 0.734 5.084 4.350 0.000 0.000 0.269 164 E C -1.248 175.227 176.600 -0.208 0.000 0.937 164 E CA -0.653 55.464 56.400 -0.472 0.000 0.793 164 E CB 2.272 31.694 29.700 -0.463 0.000 1.314 164 E HN 0.773 nan 8.360 nan 0.000 0.447 165 T N 0.798 115.326 114.554 -0.042 0.000 2.949 165 T HA 0.335 4.685 4.350 0.000 0.000 0.300 165 T C -0.125 174.622 174.700 0.078 0.000 0.988 165 T CA -0.600 61.535 62.100 0.059 0.000 0.993 165 T CB 1.295 70.213 68.868 0.084 0.000 0.984 165 T HN 0.245 nan 8.240 nan 0.000 0.442 166 T N 3.725 118.345 114.554 0.110 0.000 2.716 166 T HA 0.073 4.423 4.350 0.000 0.000 0.335 166 T C 0.783 175.552 174.700 0.115 0.000 1.081 166 T CA -0.134 62.033 62.100 0.111 0.000 1.073 166 T CB 0.293 69.233 68.868 0.120 0.000 0.993 166 T HN 0.263 nan 8.240 nan 0.000 0.547 167 K N 2.049 122.513 120.400 0.106 0.000 2.185 167 K HA 0.286 4.606 4.320 0.000 0.000 0.271 167 K C -2.403 174.279 176.600 0.136 0.000 1.013 167 K CA -1.970 54.385 56.287 0.112 0.000 0.943 167 K CB 0.603 33.159 32.500 0.094 0.000 0.998 167 K HN 0.316 nan 8.250 nan 0.000 0.468 168 P HA 0.118 nan 4.420 nan 0.000 0.271 168 P C -0.973 176.458 177.300 0.219 0.000 1.220 168 P CA 0.135 63.330 63.100 0.159 0.000 0.768 168 P CB 0.676 32.417 31.700 0.069 0.000 0.848 169 S N 2.497 118.305 115.700 0.179 0.000 2.659 169 S HA 0.207 4.677 4.470 0.000 0.000 0.312 169 S C -0.334 174.209 174.600 -0.095 0.000 1.114 169 S CA -0.880 57.378 58.200 0.098 0.000 1.063 169 S CB 0.680 63.908 63.200 0.047 0.000 0.996 169 S HN 0.356 nan 8.310 nan 0.000 0.478 170 K N 4.096 124.339 120.400 -0.263 0.000 2.320 170 K HA -0.059 4.261 4.320 0.000 0.000 0.269 170 K C -0.015 176.411 176.600 -0.290 0.000 1.182 170 K CA 0.459 56.407 56.287 -0.565 0.000 1.190 170 K CB 0.112 32.355 32.500 -0.428 0.000 0.850 170 K HN 0.567 nan 8.250 nan 0.000 0.467 171 Q N 1.960 121.584 119.800 -0.293 0.000 2.471 171 Q HA 0.039 4.379 4.340 0.000 0.000 0.223 171 Q C 0.803 176.709 176.000 -0.156 0.000 1.045 171 Q CA -0.192 55.510 55.803 -0.169 0.000 0.956 171 Q CB 0.596 29.253 28.738 -0.136 0.000 1.249 171 Q HN 0.578 nan 8.270 nan 0.000 0.549 172 S N 1.396 117.034 115.700 -0.103 0.000 2.795 172 S HA -0.078 4.392 4.470 0.000 0.000 0.236 172 S C 0.372 174.920 174.600 -0.087 0.000 0.973 172 S CA 0.690 58.840 58.200 -0.083 0.000 0.982 172 S CB -0.627 62.540 63.200 -0.055 0.000 0.786 172 S HN 0.641 nan 8.310 nan 0.000 0.538 173 N N -0.204 118.428 118.700 -0.114 0.000 2.167 173 N HA 0.083 4.823 4.740 0.000 0.000 0.234 173 N C -0.302 175.112 175.510 -0.160 0.000 1.312 173 N CA -0.262 52.722 53.050 -0.110 0.000 0.861 173 N CB -0.948 37.491 38.487 -0.080 0.000 1.217 173 N HN 0.173 nan 8.380 nan 0.000 0.504 174 N N -0.480 118.088 118.700 -0.219 0.000 2.828 174 N HA -0.186 4.554 4.740 0.000 0.000 0.248 174 N C -1.073 174.181 175.510 -0.426 0.000 1.044 174 N CA 1.023 53.884 53.050 -0.315 0.000 0.851 174 N CB -0.518 37.824 38.487 -0.242 0.000 1.136 174 N HN 0.393 nan 8.380 nan 0.000 0.572 175 K N 0.435 120.629 120.400 -0.343 0.000 2.095 175 K HA 0.373 4.693 4.320 0.000 0.000 0.252 175 K C -0.541 175.807 176.600 -0.421 0.000 0.977 175 K CA -0.358 55.782 56.287 -0.245 0.000 0.900 175 K CB 0.802 33.253 32.500 -0.081 0.000 1.060 175 K HN 0.022 nan 8.250 nan 0.000 0.449 176 Y N -0.004 120.098 120.300 -0.329 0.000 2.330 176 Y HA 0.384 4.934 4.550 0.000 0.000 0.336 176 Y C 0.402 175.942 175.900 -0.599 0.000 1.036 176 Y CA -0.715 57.055 58.100 -0.551 0.000 1.125 176 Y CB 1.651 39.656 38.460 -0.759 0.000 1.194 176 Y HN 0.578 nan 8.280 nan 0.000 0.469 177 A N 2.216 124.964 122.820 -0.120 0.000 2.324 177 A HA 0.952 5.272 4.320 0.000 0.000 0.330 177 A C -0.644 177.038 177.584 0.164 0.000 1.165 177 A CA -0.128 51.952 52.037 0.071 0.000 0.813 177 A CB 0.763 19.795 19.000 0.054 0.000 1.197 177 A HN 0.864 nan 8.150 nan 0.000 0.484 178 A N 0.601 123.608 122.820 0.311 0.000 2.552 178 A HA 0.915 5.235 4.320 0.000 0.000 0.288 178 A C -0.478 177.217 177.584 0.185 0.000 1.193 178 A CA -0.525 51.677 52.037 0.274 0.000 0.713 178 A CB 1.307 20.547 19.000 0.399 0.000 1.305 178 A HN 1.256 nan 8.150 nan 0.000 0.424 179 S N 0.077 115.870 115.700 0.156 0.000 2.649 179 S HA 0.585 5.055 4.470 0.000 0.000 0.274 179 S C -0.940 173.761 174.600 0.168 0.000 1.176 179 S CA -0.383 57.899 58.200 0.136 0.000 0.988 179 S CB 1.603 64.877 63.200 0.124 0.000 1.071 179 S HN 0.769 nan 8.310 nan 0.000 0.478 180 S N 2.801 118.619 115.700 0.197 0.000 2.501 180 S HA 0.804 5.274 4.470 0.000 0.000 0.301 180 S C -1.020 173.863 174.600 0.471 0.000 1.096 180 S CA -0.735 57.643 58.200 0.297 0.000 1.063 180 S CB 0.828 64.240 63.200 0.352 0.000 1.042 180 S HN 0.712 nan 8.310 nan 0.000 0.494 181 Y N 0.810 121.268 120.300 0.263 0.000 2.581 181 Y HA 0.824 5.374 4.550 0.000 0.000 0.345 181 Y C -1.659 174.064 175.900 -0.295 0.000 1.036 181 Y CA -1.586 56.543 58.100 0.049 0.000 1.042 181 Y CB 1.006 39.448 38.460 -0.029 0.000 1.289 181 Y HN 0.613 nan 8.280 nan 0.000 0.471 182 L N 2.537 123.598 121.223 -0.271 0.000 2.408 182 L HA 0.646 4.986 4.340 0.000 0.000 0.268 182 L C -1.197 175.528 176.870 -0.242 0.000 0.986 182 L CA -0.610 53.857 54.840 -0.621 0.000 0.820 182 L CB 2.325 43.516 42.059 -1.448 0.000 1.303 182 L HN 0.872 nan 8.230 nan 0.000 0.411 183 S N 5.125 120.734 115.700 -0.151 0.000 2.594 183 S HA 0.590 5.060 4.470 0.000 0.000 0.322 183 S C -0.330 174.187 174.600 -0.139 0.000 1.085 183 S CA -0.449 57.691 58.200 -0.100 0.000 1.116 183 S CB 0.820 64.039 63.200 0.031 0.000 0.979 183 S HN 0.402 nan 8.310 nan 0.000 0.465 184 L N 1.695 122.805 121.223 -0.187 0.000 2.421 184 L HA 0.672 5.012 4.340 0.000 0.000 0.267 184 L C 0.100 176.922 176.870 -0.079 0.000 1.036 184 L CA -0.795 53.963 54.840 -0.137 0.000 0.829 184 L CB 1.625 43.552 42.059 -0.219 0.000 1.437 184 L HN 0.353 nan 8.230 nan 0.000 0.488 185 T N 0.423 114.975 114.554 -0.004 0.000 2.809 185 T HA 0.235 4.585 4.350 0.000 0.000 0.284 185 T C -2.095 172.677 174.700 0.120 0.000 0.992 185 T CA -1.026 61.098 62.100 0.040 0.000 0.957 185 T CB 1.938 70.835 68.868 0.047 0.000 0.942 185 T HN 0.283 nan 8.240 nan 0.000 0.439 186 P HA -0.235 nan 4.420 nan 0.000 0.220 186 P C 1.366 178.784 177.300 0.197 0.000 1.144 186 P CA 1.033 64.267 63.100 0.225 0.000 0.808 186 P CB 0.350 32.139 31.700 0.148 0.000 0.763 187 E N -0.308 119.979 120.200 0.145 0.000 2.014 187 E HA -0.193 4.157 4.350 0.000 0.000 0.190 187 E C 1.692 178.392 176.600 0.167 0.000 0.980 187 E CA 0.989 57.460 56.400 0.119 0.000 0.807 187 E CB -0.660 29.092 29.700 0.087 0.000 0.770 187 E HN 0.130 nan 8.360 nan 0.000 0.451 188 Q N 0.050 119.973 119.800 0.206 0.000 2.170 188 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 188 Q C 1.889 178.173 176.000 0.474 0.000 0.976 188 Q CA 1.321 57.312 55.803 0.314 0.000 0.858 188 Q CB -0.497 28.400 28.738 0.266 0.000 0.907 188 Q HN 0.603 nan 8.270 nan 0.000 0.433 189 W N 2.336 123.732 121.300 0.159 0.000 2.453 189 W HA -0.117 4.543 4.660 0.000 0.000 0.289 189 W C 1.668 178.304 176.519 0.195 0.000 1.215 189 W CA 1.292 58.726 57.345 0.148 0.000 1.297 189 W CB 0.035 29.471 29.460 -0.039 0.000 1.113 189 W HN 0.045 nan 8.180 nan 0.000 0.551 190 K N 1.496 121.940 120.400 0.073 0.000 2.057 190 K HA -0.167 4.153 4.320 0.000 0.000 0.206 190 K C 1.720 178.299 176.600 -0.035 0.000 1.050 190 K CA 2.053 58.285 56.287 -0.092 0.000 0.935 190 K CB -1.007 31.484 32.500 -0.015 0.000 0.715 190 K HN 0.106 nan 8.250 nan 0.000 0.439 191 S N -0.109 115.621 115.700 0.050 0.000 2.786 191 S HA 0.042 4.512 4.470 0.000 0.000 0.223 191 S C -0.051 174.472 174.600 -0.127 0.000 0.956 191 S CA -0.420 57.770 58.200 -0.016 0.000 0.961 191 S CB -0.447 62.754 63.200 0.003 0.000 0.784 191 S HN 0.417 nan 8.310 nan 0.000 0.519 192 H N -0.632 118.449 119.070 0.019 0.000 3.218 192 H HA 0.653 5.209 4.556 0.000 0.000 0.303 192 H C 0.919 176.217 175.328 -0.050 0.000 1.605 192 H CA -1.021 55.037 56.048 0.017 0.000 1.298 192 H CB 1.142 30.972 29.762 0.114 0.000 1.856 192 H HN -0.011 nan 8.280 nan 0.000 0.656 193 R N -0.510 120.063 120.500 0.123 0.000 2.561 193 R HA 0.244 4.584 4.340 0.000 0.000 0.213 193 R C -0.923 175.396 176.300 0.030 0.000 0.885 193 R CA 0.598 56.710 56.100 0.020 0.000 1.002 193 R CB 0.757 31.064 30.300 0.011 0.000 1.432 193 R HN 0.619 nan 8.270 nan 0.000 0.651 194 S N -1.365 114.370 115.700 0.059 0.000 2.558 194 S HA 0.440 4.910 4.470 0.000 0.000 0.277 194 S C -1.508 173.103 174.600 0.019 0.000 1.143 194 S CA -0.770 57.483 58.200 0.089 0.000 0.865 194 S CB 1.276 64.497 63.200 0.035 0.000 1.102 194 S HN 0.122 nan 8.310 nan 0.000 0.454 195 Y N 0.478 120.917 120.300 0.230 0.000 2.315 195 Y HA 0.569 5.119 4.550 0.000 0.000 0.324 195 Y C -0.236 175.820 175.900 0.260 0.000 1.062 195 Y CA -0.404 57.869 58.100 0.289 0.000 1.159 195 Y CB 2.398 41.108 38.460 0.417 0.000 1.145 195 Y HN 0.813 nan 8.280 nan 0.000 0.442 196 S N 2.176 118.051 115.700 0.291 0.000 2.489 196 S HA 0.379 4.849 4.470 0.000 0.000 0.291 196 S C -0.883 173.706 174.600 -0.018 0.000 1.151 196 S CA -0.573 57.702 58.200 0.124 0.000 1.082 196 S CB 1.274 64.502 63.200 0.046 0.000 1.019 196 S HN 0.715 nan 8.310 nan 0.000 0.492 197 c N 4.479 122.916 118.600 -0.272 0.000 2.239 197 c HA 0.417 4.987 4.570 0.000 0.000 0.323 197 c C 0.055 173.926 174.090 -0.364 0.000 1.205 197 c CA -0.449 55.469 56.329 -0.685 0.000 1.584 197 c CB -0.708 41.322 42.510 -0.800 0.000 2.201 197 c HN 0.864 nan 8.230 nan 0.000 0.475 198 Q N 4.964 124.565 119.800 -0.333 0.000 2.398 198 Q HA 0.551 4.891 4.340 0.000 0.000 0.251 198 Q C -1.227 174.654 176.000 -0.197 0.000 0.999 198 Q CA -0.155 55.534 55.803 -0.191 0.000 0.874 198 Q CB 1.124 29.794 28.738 -0.113 0.000 1.215 198 Q HN 0.701 nan 8.270 nan 0.000 0.470 199 V N 2.881 122.687 119.914 -0.179 0.000 2.628 199 V HA 0.578 4.698 4.120 0.000 0.000 0.306 199 V C -0.017 176.000 176.094 -0.128 0.000 1.045 199 V CA -0.610 61.582 62.300 -0.179 0.000 0.905 199 V CB 1.836 33.522 31.823 -0.228 0.000 0.997 199 V HN 0.779 nan 8.190 nan 0.000 0.436 200 T N 2.337 116.830 114.554 -0.103 0.000 2.909 200 T HA 0.530 4.880 4.350 0.000 0.000 0.299 200 T C -1.456 173.249 174.700 0.008 0.000 1.073 200 T CA -0.449 61.624 62.100 -0.045 0.000 0.999 200 T CB 1.516 70.365 68.868 -0.032 0.000 1.098 200 T HN 0.878 nan 8.240 nan 0.000 0.477 201 H N 3.469 122.481 119.070 -0.098 0.000 3.096 201 H HA 0.210 4.766 4.556 0.000 0.000 0.335 201 H C -0.278 175.021 175.328 -0.048 0.000 0.990 201 H CA -0.570 55.431 56.048 -0.079 0.000 1.393 201 H CB 1.619 31.328 29.762 -0.088 0.000 1.742 201 H HN 0.918 nan 8.280 nan 0.000 0.501 202 E N 3.843 123.924 120.200 -0.198 0.000 3.587 202 E HA -0.148 4.202 4.350 0.000 0.000 0.235 202 E C 0.609 177.164 176.600 -0.074 0.000 0.912 202 E CA 1.567 57.883 56.400 -0.140 0.000 0.933 202 E CB -0.962 28.622 29.700 -0.193 0.000 0.865 202 E HN 0.964 nan 8.360 nan 0.000 0.567 203 G N 2.226 111.005 108.800 -0.035 0.000 2.138 203 G HA2 -0.188 3.772 3.960 0.000 0.000 0.193 203 G HA3 -0.188 3.772 3.960 0.000 0.000 0.193 203 G C -0.005 174.897 174.900 0.003 0.000 0.998 203 G CA 0.074 45.164 45.100 -0.017 0.000 0.668 203 G HN 0.786 nan 8.290 nan 0.000 0.516 204 S N -1.384 114.323 115.700 0.011 0.000 2.625 204 S HA 0.893 5.363 4.470 0.000 0.000 0.271 204 S C -0.745 173.856 174.600 0.001 0.000 1.161 204 S CA 0.115 58.324 58.200 0.014 0.000 0.820 204 S CB 2.411 65.632 63.200 0.034 0.000 1.137 204 S HN 0.942 nan 8.310 nan 0.000 0.470 205 T N 1.230 115.776 114.554 -0.014 0.000 3.933 205 T HA 0.369 4.719 4.350 0.000 0.000 0.357 205 T C -1.025 173.652 174.700 -0.038 0.000 1.077 205 T CA -0.553 61.529 62.100 -0.031 0.000 1.082 205 T CB 0.806 69.658 68.868 -0.027 0.000 1.158 205 T HN 0.391 nan 8.240 nan 0.000 0.472 206 V N 1.704 121.583 119.914 -0.059 0.000 2.975 206 V HA 0.841 4.961 4.120 0.000 0.000 0.318 206 V C 0.027 176.077 176.094 -0.074 0.000 1.077 206 V CA -0.783 61.480 62.300 -0.061 0.000 1.000 206 V CB 2.009 33.788 31.823 -0.073 0.000 1.066 206 V HN 0.941 nan 8.190 nan 0.000 0.452 207 E N 1.623 121.785 120.200 -0.062 0.000 2.428 207 E HA 0.331 4.681 4.350 0.000 0.000 0.307 207 E C -1.635 174.943 176.600 -0.037 0.000 0.902 207 E CA -0.562 55.801 56.400 -0.063 0.000 0.799 207 E CB 1.625 31.301 29.700 -0.040 0.000 1.351 207 E HN 0.716 nan 8.360 nan 0.000 0.392 208 K N 2.111 122.483 120.400 -0.046 0.000 2.221 208 K HA 0.503 4.823 4.320 0.000 0.000 0.258 208 K C -0.903 175.714 176.600 0.028 0.000 0.944 208 K CA -0.620 55.666 56.287 -0.002 0.000 0.823 208 K CB 2.210 34.714 32.500 0.006 0.000 1.113 208 K HN 0.283 nan 8.250 nan 0.000 0.431 209 T N 1.472 116.066 114.554 0.066 0.000 2.829 209 T HA 0.368 4.718 4.350 0.000 0.000 0.280 209 T C -0.972 173.823 174.700 0.159 0.000 0.999 209 T CA -0.595 61.575 62.100 0.117 0.000 0.983 209 T CB 1.700 70.620 68.868 0.087 0.000 0.968 209 T HN 0.154 nan 8.240 nan 0.000 0.446 210 V N 2.108 122.174 119.914 0.253 0.000 2.680 210 V HA 0.859 4.979 4.120 0.000 0.000 0.309 210 V C -0.501 175.801 176.094 0.346 0.000 1.052 210 V CA -0.636 61.846 62.300 0.302 0.000 0.908 210 V CB 1.793 33.828 31.823 0.354 0.000 1.001 210 V HN 1.093 nan 8.190 nan 0.000 0.431 211 A N 6.859 129.828 122.820 0.248 0.000 2.365 211 A HA 0.953 5.273 4.320 0.000 0.000 0.318 211 A C -2.780 174.794 177.584 -0.016 0.000 1.091 211 A CA -1.711 50.392 52.037 0.111 0.000 0.763 211 A CB 1.645 20.677 19.000 0.054 0.000 1.248 211 A HN 0.609 nan 8.150 nan 0.000 0.442 212 P HA 0.313 nan 4.420 nan 0.000 0.276 212 P C -0.018 177.119 177.300 -0.271 0.000 1.243 212 P CA 0.267 62.934 63.100 -0.721 0.000 0.768 212 P CB 1.096 32.044 31.700 -1.255 0.000 0.856 213 T N -0.083 114.399 114.554 -0.120 0.000 2.678 213 T HA 0.471 4.821 4.350 0.000 0.000 0.260 213 T C 0.217 174.908 174.700 -0.016 0.000 0.932 213 T CA -0.359 61.717 62.100 -0.040 0.000 1.043 213 T CB 2.252 71.129 68.868 0.015 0.000 1.413 213 T HN 0.386 nan 8.240 nan 0.000 0.568 214 E N -1.356 118.851 120.200 0.011 0.000 3.534 214 E HA 0.296 4.646 4.350 0.000 0.000 0.236 214 E C 1.316 177.940 176.600 0.041 0.000 1.100 214 E CA 0.555 56.972 56.400 0.027 0.000 0.860 214 E CB 1.207 30.913 29.700 0.010 0.000 3.156 214 E HN 1.109 nan 8.360 nan 0.000 0.569 215 C N 0.671 119.987 119.300 0.027 0.000 5.885 215 C HA -0.214 4.246 4.460 0.000 0.000 0.328 215 C C 0.585 175.592 174.990 0.029 0.000 2.433 215 C CA 1.437 60.472 59.018 0.028 0.000 2.197 215 C CB -2.108 25.651 27.740 0.033 0.000 3.236 215 C HN 0.893 nan 8.230 nan 0.000 0.260 216 S N 0.000 115.724 115.700 0.040 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.225 58.200 0.042 0.000 1.107 216 S CB 0.000 63.220 63.200 0.034 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517