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 3cvh_1_L DATA FIRST_RESID 1 DATA SEQUENCE IQVTQSSSSF SVSLGDRVTI TcKASEDIYN RLAWYQQKPG NAPRLLISGA DATA SEQUENCE TSLETGVPDR FSGSGSRKDY TLIITSLQTE DVATYYcQQY WSTPLTFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.142 176.117 0.041 0.000 1.063 1 I CA 0.000 61.333 61.300 0.054 0.000 1.566 1 I CB 0.000 38.045 38.000 0.075 0.000 1.214 2 Q N 4.437 124.260 119.800 0.038 0.000 2.243 2 Q HA 0.613 4.953 4.340 -0.000 0.000 0.252 2 Q C -0.652 175.366 176.000 0.030 0.000 0.909 2 Q CA -0.402 55.423 55.803 0.037 0.000 0.922 2 Q CB 2.460 31.220 28.738 0.037 0.000 1.215 2 Q HN 0.395 nan 8.270 nan 0.000 0.427 3 V N 2.057 121.991 119.914 0.032 0.000 2.384 3 V HA 0.556 4.675 4.120 -0.000 0.000 0.287 3 V C -0.270 175.849 176.094 0.042 0.000 1.020 3 V CA -0.684 61.627 62.300 0.018 0.000 0.850 3 V CB 1.693 33.507 31.823 -0.015 0.000 0.987 3 V HN 0.743 nan 8.190 nan 0.000 0.436 4 T N 4.072 118.650 114.554 0.040 0.000 2.861 4 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 4 T C 0.330 175.065 174.700 0.058 0.000 1.003 4 T CA -0.373 61.757 62.100 0.050 0.000 0.977 4 T CB 1.956 70.848 68.868 0.039 0.000 0.996 4 T HN 0.738 nan 8.240 nan 0.000 0.448 5 Q N 1.511 121.350 119.800 0.063 0.000 2.194 5 Q HA 0.259 4.598 4.340 -0.000 0.000 0.214 5 Q C 1.154 177.168 176.000 0.023 0.000 0.838 5 Q CA -0.204 55.642 55.803 0.072 0.000 0.972 5 Q CB 0.419 29.219 28.738 0.102 0.000 1.131 5 Q HN 0.835 nan 8.270 nan 0.000 0.498 6 S N 0.329 116.036 115.700 0.012 0.000 4.159 6 S HA -0.245 4.225 4.470 -0.000 0.000 0.538 6 S C 0.409 174.991 174.600 -0.030 0.000 1.816 6 S CA 1.756 59.948 58.200 -0.013 0.000 4.197 6 S CB -1.084 62.096 63.200 -0.032 0.000 0.648 6 S HN 0.524 nan 8.310 nan 0.000 0.454 7 S N 2.004 117.652 115.700 -0.087 0.000 2.498 7 S HA 0.321 4.791 4.470 -0.000 0.000 0.281 7 S C 1.312 175.881 174.600 -0.051 0.000 1.265 7 S CA 0.275 58.413 58.200 -0.104 0.000 1.071 7 S CB 1.310 64.319 63.200 -0.319 0.000 0.894 7 S HN 0.804 nan 8.310 nan 0.000 0.491 8 S N 2.126 117.824 115.700 -0.004 0.000 2.439 8 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 8 S C 0.789 175.410 174.600 0.036 0.000 1.029 8 S CA 0.233 58.441 58.200 0.013 0.000 0.946 8 S CB -0.090 63.120 63.200 0.018 0.000 0.797 8 S HN 0.757 nan 8.310 nan 0.000 0.504 9 S N -0.279 115.464 115.700 0.071 0.000 2.595 9 S HA 0.795 5.265 4.470 -0.000 0.000 0.281 9 S C -1.471 173.298 174.600 0.281 0.000 1.117 9 S CA -0.758 57.523 58.200 0.135 0.000 0.873 9 S CB 1.627 64.884 63.200 0.096 0.000 1.108 9 S HN 0.209 nan 8.310 nan 0.000 0.477 10 F N 1.196 121.172 119.950 0.043 0.000 2.588 10 F HA 0.572 5.099 4.527 0.000 0.000 0.318 10 F C -0.336 175.498 175.800 0.058 0.000 1.155 10 F CA -0.745 57.277 58.000 0.037 0.000 0.967 10 F CB 2.179 41.191 39.000 0.020 0.000 1.236 10 F HN 0.737 nan 8.300 nan 0.000 0.455 11 S N 3.899 119.527 115.700 -0.120 0.000 2.545 11 S HA 0.734 5.204 4.470 -0.000 0.000 0.275 11 S C -0.557 173.891 174.600 -0.253 0.000 1.299 11 S CA -0.453 57.689 58.200 -0.097 0.000 1.048 11 S CB 1.117 64.300 63.200 -0.028 0.000 0.938 11 S HN 0.611 nan 8.310 nan 0.000 0.496 12 V N 0.129 119.976 119.914 -0.112 0.000 3.147 12 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 12 V C -0.426 175.620 176.094 -0.080 0.000 1.209 12 V CA -0.832 61.390 62.300 -0.129 0.000 1.023 12 V CB 1.906 33.679 31.823 -0.084 0.000 1.059 12 V HN 0.645 nan 8.190 nan 0.000 0.435 13 S N 1.891 117.540 115.700 -0.085 0.000 2.578 13 S HA 0.811 5.281 4.470 -0.000 0.000 0.301 13 S C -0.434 174.129 174.600 -0.063 0.000 1.091 13 S CA -0.642 57.514 58.200 -0.072 0.000 1.032 13 S CB 1.421 64.579 63.200 -0.070 0.000 1.064 13 S HN 0.724 nan 8.310 nan 0.000 0.508 14 L N 2.283 123.472 121.223 -0.056 0.000 2.490 14 L HA 0.381 4.721 4.340 -0.000 0.000 0.274 14 L C 1.571 178.411 176.870 -0.051 0.000 1.201 14 L CA 1.056 55.867 54.840 -0.048 0.000 0.869 14 L CB -0.265 41.768 42.059 -0.043 0.000 1.123 14 L HN 1.031 nan 8.230 nan 0.000 0.484 15 G N 1.009 109.777 108.800 -0.053 0.000 2.241 15 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 15 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 15 G C 0.279 175.142 174.900 -0.062 0.000 0.998 15 G CA -0.004 45.064 45.100 -0.054 0.000 0.621 15 G HN 0.608 nan 8.290 nan 0.000 0.519 16 D N 0.452 120.812 120.400 -0.067 0.000 2.443 16 D HA 0.333 4.973 4.640 -0.000 0.000 0.234 16 D C 1.066 177.317 176.300 -0.082 0.000 1.172 16 D CA 0.242 54.199 54.000 -0.072 0.000 0.878 16 D CB 0.368 41.121 40.800 -0.079 0.000 1.204 16 D HN 0.632 nan 8.370 nan 0.000 0.453 17 R N 1.116 121.572 120.500 -0.074 0.000 2.221 17 R HA 0.409 4.749 4.340 -0.000 0.000 0.327 17 R C -1.466 174.793 176.300 -0.068 0.000 1.033 17 R CA -0.546 55.505 56.100 -0.082 0.000 0.887 17 R CB 0.451 30.712 30.300 -0.066 0.000 1.057 17 R HN 0.120 nan 8.270 nan 0.000 0.455 18 V N 3.893 123.749 119.914 -0.097 0.000 2.495 18 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 18 V C -0.386 175.654 176.094 -0.091 0.000 1.031 18 V CA -0.724 61.545 62.300 -0.051 0.000 0.871 18 V CB 2.033 33.811 31.823 -0.076 0.000 0.988 18 V HN 0.884 nan 8.190 nan 0.000 0.432 19 T N 5.616 120.157 114.554 -0.022 0.000 2.847 19 T HA 0.636 4.986 4.350 -0.000 0.000 0.291 19 T C -0.418 174.194 174.700 -0.147 0.000 0.998 19 T CA -0.141 61.902 62.100 -0.096 0.000 0.967 19 T CB 0.992 69.831 68.868 -0.048 0.000 0.954 19 T HN 0.403 nan 8.240 nan 0.000 0.441 20 I N 3.949 124.378 120.570 -0.234 0.000 2.330 20 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 20 I C 1.059 177.144 176.117 -0.054 0.000 1.001 20 I CA -0.731 60.437 61.300 -0.221 0.000 1.193 20 I CB 1.427 39.258 38.000 -0.283 0.000 1.345 20 I HN 0.661 nan 8.210 nan 0.000 0.461 21 T N 2.132 116.690 114.554 0.006 0.000 2.904 21 T HA 0.382 4.732 4.350 -0.000 0.000 0.290 21 T C -0.370 174.498 174.700 0.280 0.000 1.018 21 T CA -0.643 61.533 62.100 0.127 0.000 1.075 21 T CB 1.671 70.561 68.868 0.036 0.000 0.986 21 T HN 0.664 nan 8.240 nan 0.000 0.523 22 c N 2.910 121.701 118.600 0.318 0.000 2.516 22 c HA 0.704 5.274 4.570 -0.000 0.000 0.338 22 c C -0.702 173.492 174.090 0.174 0.000 1.132 22 c CA -0.780 55.684 56.329 0.225 0.000 1.310 22 c CB 0.388 42.964 42.510 0.110 0.000 1.898 22 c HN 1.149 nan 8.230 nan 0.000 0.452 23 K N 4.435 124.896 120.400 0.100 0.000 2.358 23 K HA 0.746 5.066 4.320 -0.000 0.000 0.260 23 K C -0.295 176.341 176.600 0.059 0.000 0.956 23 K CA -0.153 56.182 56.287 0.080 0.000 0.834 23 K CB 1.595 34.122 32.500 0.045 0.000 1.102 23 K HN 0.888 nan 8.250 nan 0.000 0.431 24 A N 1.881 124.745 122.820 0.072 0.000 2.304 24 A HA 0.243 4.562 4.320 -0.000 0.000 0.301 24 A C 0.892 178.489 177.584 0.022 0.000 1.132 24 A CA -0.263 51.797 52.037 0.040 0.000 0.819 24 A CB 1.059 20.088 19.000 0.048 0.000 1.094 24 A HN 0.873 nan 8.150 nan 0.000 0.492 25 S N 0.763 116.476 115.700 0.021 0.000 2.496 25 S HA 0.097 4.567 4.470 -0.000 0.000 0.224 25 S C 0.369 174.978 174.600 0.015 0.000 0.996 25 S CA 0.818 59.029 58.200 0.019 0.000 0.927 25 S CB -0.182 63.034 63.200 0.027 0.000 0.774 25 S HN 0.744 nan 8.310 nan 0.000 0.524 26 E N 0.736 120.946 120.200 0.016 0.000 2.393 26 E HA 0.303 4.653 4.350 -0.000 0.000 0.273 26 E C -1.613 174.948 176.600 -0.065 0.000 0.918 26 E CA -1.039 55.364 56.400 0.005 0.000 0.773 26 E CB 1.018 30.763 29.700 0.076 0.000 1.275 26 E HN 0.249 nan 8.360 nan 0.000 0.451 27 D N 2.476 122.773 120.400 -0.171 0.000 2.472 27 D HA -0.001 4.639 4.640 -0.000 0.000 0.248 27 D C 0.897 176.880 176.300 -0.529 0.000 1.174 27 D CA 0.650 54.389 54.000 -0.436 0.000 0.883 27 D CB 0.577 40.944 40.800 -0.723 0.000 1.149 27 D HN 0.432 nan 8.370 nan 0.000 0.488 28 I N -0.773 119.540 120.570 -0.428 0.000 3.976 28 I HA 0.070 4.240 4.170 -0.000 0.000 0.337 28 I C -0.372 175.502 176.117 -0.405 0.000 1.359 28 I CA -0.648 60.447 61.300 -0.341 0.000 1.098 28 I CB -0.203 37.721 38.000 -0.126 0.000 1.027 28 I HN 0.169 nan 8.210 nan 0.000 0.394 29 Y N 2.465 122.446 120.300 -0.532 0.000 3.037 29 Y HA -0.300 4.250 4.550 -0.000 0.000 0.204 29 Y C 0.859 176.619 175.900 -0.235 0.000 1.275 29 Y CA 0.775 58.595 58.100 -0.467 0.000 1.066 29 Y CB -2.672 35.255 38.460 -0.888 0.000 1.305 29 Y HN 0.610 nan 8.280 nan 0.000 0.499 30 N N -2.128 116.583 118.700 0.019 0.000 2.765 30 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 30 N C 0.075 175.474 175.510 -0.185 0.000 1.063 30 N CA 1.512 54.574 53.050 0.019 0.000 0.862 30 N CB -0.601 37.939 38.487 0.089 0.000 1.145 30 N HN 0.457 nan 8.380 nan 0.000 0.581 31 R N 0.637 120.941 120.500 -0.327 0.000 3.268 31 R HA 0.405 4.745 4.340 -0.000 0.000 0.217 31 R C -0.179 175.526 176.300 -0.992 0.000 1.568 31 R CA 0.031 55.640 56.100 -0.818 0.000 1.322 31 R CB -0.073 29.763 30.300 -0.773 0.000 1.280 31 R HN 0.346 nan 8.270 nan 0.000 0.667 32 L N 0.003 120.870 121.223 -0.594 0.000 2.422 32 L HA 0.833 5.173 4.340 -0.000 0.000 0.264 32 L C -1.252 175.527 176.870 -0.153 0.000 0.984 32 L CA -0.542 54.021 54.840 -0.462 0.000 0.819 32 L CB 2.022 43.580 42.059 -0.835 0.000 1.330 32 L HN 0.426 nan 8.230 nan 0.000 0.410 33 A N 3.044 125.762 122.820 -0.170 0.000 2.413 33 A HA 0.818 5.138 4.320 -0.000 0.000 0.307 33 A C -2.179 175.167 177.584 -0.397 0.000 1.087 33 A CA -0.440 51.485 52.037 -0.187 0.000 0.750 33 A CB 0.992 19.870 19.000 -0.204 0.000 1.296 33 A HN 0.733 nan 8.150 nan 0.000 0.423 34 W N 0.177 121.353 121.300 -0.206 0.000 2.702 34 W HA 0.654 5.314 4.660 0.000 0.000 0.331 34 W C -1.214 175.188 176.519 -0.195 0.000 1.049 34 W CA 0.001 57.313 57.345 -0.055 0.000 1.230 34 W CB 1.679 31.180 29.460 0.067 0.000 1.408 34 W HN 0.632 nan 8.180 nan 0.000 0.492 35 Y N 1.268 121.855 120.300 0.478 0.000 2.509 35 Y HA 0.391 4.941 4.550 -0.000 0.000 0.341 35 Y C 0.108 176.179 175.900 0.285 0.000 1.038 35 Y CA -1.273 57.020 58.100 0.322 0.000 1.089 35 Y CB 1.878 40.505 38.460 0.278 0.000 1.241 35 Y HN 0.264 nan 8.280 nan 0.000 0.468 36 Q N 2.663 122.596 119.800 0.221 0.000 2.282 36 Q HA 0.399 4.739 4.340 -0.000 0.000 0.260 36 Q C -1.541 174.435 176.000 -0.041 0.000 0.964 36 Q CA -0.835 54.880 55.803 -0.147 0.000 0.880 36 Q CB 1.959 30.558 28.738 -0.233 0.000 1.286 36 Q HN 0.833 nan 8.270 nan 0.000 0.445 37 Q N 3.252 122.991 119.800 -0.103 0.000 2.271 37 Q HA 0.382 4.722 4.340 -0.000 0.000 0.268 37 Q C -1.706 174.279 176.000 -0.026 0.000 1.021 37 Q CA -0.547 55.261 55.803 0.007 0.000 0.802 37 Q CB 1.766 30.589 28.738 0.141 0.000 1.282 37 Q HN 0.524 nan 8.270 nan 0.000 0.431 38 K N 3.756 124.150 120.400 -0.010 0.000 2.156 38 K HA 0.504 4.824 4.320 -0.000 0.000 0.254 38 K C -2.521 174.091 176.600 0.019 0.000 0.950 38 K CA -2.059 54.232 56.287 0.006 0.000 0.849 38 K CB 1.366 33.871 32.500 0.008 0.000 1.100 38 K HN 0.422 nan 8.250 nan 0.000 0.434 39 P HA -0.139 nan 4.420 nan 0.000 0.261 39 P C 0.606 177.918 177.300 0.020 0.000 1.165 39 P CA 1.244 64.363 63.100 0.031 0.000 0.759 39 P CB 0.292 32.015 31.700 0.038 0.000 0.772 40 G N 1.947 110.756 108.800 0.015 0.000 2.184 40 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 40 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 40 G C 0.155 175.054 174.900 -0.003 0.000 0.975 40 G CA 0.134 45.237 45.100 0.005 0.000 0.642 40 G HN 0.602 nan 8.290 nan 0.000 0.536 41 N N 0.091 118.790 118.700 -0.003 0.000 2.432 41 N HA 0.729 5.469 4.740 -0.000 0.000 0.292 41 N C 0.236 175.732 175.510 -0.024 0.000 1.193 41 N CA 0.060 53.104 53.050 -0.010 0.000 0.878 41 N CB 1.378 39.863 38.487 -0.003 0.000 1.252 41 N HN 0.609 nan 8.380 nan 0.000 0.520 42 A N 0.853 123.653 122.820 -0.032 0.000 2.386 42 A HA 0.407 4.727 4.320 -0.000 0.000 0.248 42 A C -2.132 175.427 177.584 -0.041 0.000 1.082 42 A CA -0.889 51.115 52.037 -0.056 0.000 0.789 42 A CB -0.482 18.485 19.000 -0.055 0.000 1.025 42 A HN 0.488 nan 8.150 nan 0.000 0.490 43 P HA 0.104 nan 4.420 nan 0.000 0.264 43 P C -0.394 176.951 177.300 0.074 0.000 1.179 43 P CA 0.368 63.456 63.100 -0.020 0.000 0.763 43 P CB 0.323 31.896 31.700 -0.213 0.000 0.806 44 R N 3.230 123.826 120.500 0.159 0.000 2.480 44 R HA 0.424 4.764 4.340 -0.000 0.000 0.306 44 R C -1.033 175.401 176.300 0.223 0.000 0.958 44 R CA -1.057 55.131 56.100 0.146 0.000 0.861 44 R CB 0.593 30.921 30.300 0.047 0.000 1.171 44 R HN 0.332 nan 8.270 nan 0.000 0.445 45 L N 6.007 127.355 121.223 0.208 0.000 2.433 45 L HA 0.145 4.485 4.340 -0.000 0.000 0.275 45 L C -0.124 176.724 176.870 -0.036 0.000 1.128 45 L CA 0.471 55.341 54.840 0.050 0.000 0.875 45 L CB 0.617 42.684 42.059 0.014 0.000 1.171 45 L HN 0.883 nan 8.230 nan 0.000 0.463 46 L N 5.113 126.297 121.223 -0.065 0.000 2.187 46 L HA 0.291 4.631 4.340 -0.000 0.000 0.197 46 L C 0.426 177.281 176.870 -0.024 0.000 1.090 46 L CA 0.392 55.182 54.840 -0.083 0.000 0.781 46 L CB 0.011 42.020 42.059 -0.083 0.000 0.956 46 L HN 0.490 nan 8.230 nan 0.000 0.463 47 I N -0.496 120.095 120.570 0.035 0.000 2.608 47 I HA 0.241 4.411 4.170 -0.000 0.000 0.295 47 I C -0.488 175.656 176.117 0.044 0.000 1.049 47 I CA -0.347 61.008 61.300 0.092 0.000 1.063 47 I CB 2.316 40.454 38.000 0.229 0.000 1.248 47 I HN 0.113 nan 8.210 nan 0.000 0.424 48 S N 2.713 118.442 115.700 0.049 0.000 2.638 48 S HA 0.719 5.189 4.470 -0.000 0.000 0.302 48 S C 0.501 175.173 174.600 0.121 0.000 1.096 48 S CA -0.110 58.124 58.200 0.055 0.000 0.953 48 S CB 1.741 64.942 63.200 0.002 0.000 1.107 48 S HN 1.205 nan 8.310 nan 0.000 0.503 49 G N 0.390 109.310 108.800 0.200 0.000 2.395 49 G HA2 0.105 4.065 3.960 -0.000 0.000 0.300 49 G HA3 0.105 4.065 3.960 -0.000 0.000 0.300 49 G C 1.030 175.996 174.900 0.110 0.000 0.998 49 G CA 0.929 46.126 45.100 0.162 0.000 1.046 49 G HN 2.347 nan 8.290 nan 0.000 0.513 50 A N -2.365 120.511 122.820 0.093 0.000 2.066 50 A HA -0.252 4.068 4.320 -0.000 0.000 0.231 50 A C 2.329 180.046 177.584 0.220 0.000 0.465 50 A CA 3.189 55.317 52.037 0.151 0.000 1.110 50 A CB -1.902 17.206 19.000 0.181 0.000 1.434 50 A HN 2.420 nan 8.150 nan 0.000 0.706 51 T N -3.757 110.893 114.554 0.160 0.000 3.058 51 T HA 0.583 4.933 4.350 -0.000 0.000 0.278 51 T C 0.400 175.164 174.700 0.106 0.000 0.974 51 T CA 1.113 63.293 62.100 0.133 0.000 0.893 51 T CB 0.358 69.289 68.868 0.105 0.000 1.138 51 T HN 1.014 nan 8.240 nan 0.000 0.529 52 S N 1.712 117.474 115.700 0.103 0.000 2.430 52 S HA 0.589 5.059 4.470 -0.000 0.000 0.289 52 S C -0.424 174.219 174.600 0.072 0.000 1.143 52 S CA -0.683 57.564 58.200 0.079 0.000 1.067 52 S CB 0.199 63.441 63.200 0.071 0.000 0.964 52 S HN 0.427 nan 8.310 nan 0.000 0.485 53 L N 4.847 126.108 121.223 0.062 0.000 2.315 53 L HA 0.384 4.724 4.340 -0.000 0.000 0.283 53 L C 0.322 177.212 176.870 0.033 0.000 1.089 53 L CA -0.062 54.811 54.840 0.054 0.000 0.833 53 L CB 0.770 42.866 42.059 0.062 0.000 1.170 53 L HN 0.597 nan 8.230 nan 0.000 0.442 54 E N 2.151 122.361 120.200 0.016 0.000 2.404 54 E HA 0.113 4.463 4.350 -0.000 0.000 0.261 54 E C -0.434 176.170 176.600 0.006 0.000 1.074 54 E CA -0.102 56.301 56.400 0.004 0.000 0.917 54 E CB 0.638 30.331 29.700 -0.013 0.000 0.965 54 E HN 0.649 nan 8.360 nan 0.000 0.433 55 T N 2.538 117.097 114.554 0.007 0.000 2.934 55 T HA 0.362 4.711 4.350 -0.000 0.000 0.306 55 T C 1.154 175.858 174.700 0.007 0.000 1.042 55 T CA 0.279 62.385 62.100 0.010 0.000 1.145 55 T CB 0.529 69.403 68.868 0.010 0.000 0.982 55 T HN 0.802 nan 8.240 nan 0.000 0.544 56 G N 1.684 110.491 108.800 0.012 0.000 2.299 56 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 56 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 56 G C 0.232 175.139 174.900 0.011 0.000 1.027 56 G CA -0.157 44.950 45.100 0.011 0.000 0.619 56 G HN 0.866 nan 8.290 nan 0.000 0.513 57 V N 4.525 124.439 119.914 -0.001 0.000 2.585 57 V HA 0.360 4.480 4.120 -0.000 0.000 0.296 57 V C -0.761 175.367 176.094 0.057 0.000 1.035 57 V CA -0.639 61.649 62.300 -0.019 0.000 1.084 57 V CB 0.811 32.593 31.823 -0.069 0.000 0.953 57 V HN 0.370 nan 8.190 nan 0.000 0.483 58 P HA 0.101 nan 4.420 nan 0.000 0.270 58 P C 0.071 177.502 177.300 0.219 0.000 1.223 58 P CA -0.224 62.985 63.100 0.181 0.000 0.785 58 P CB 0.710 32.555 31.700 0.243 0.000 0.923 59 D N 1.428 121.908 120.400 0.133 0.000 2.312 59 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 59 D C 1.717 178.061 176.300 0.073 0.000 0.964 59 D CA 0.870 54.926 54.000 0.094 0.000 0.877 59 D CB -0.225 40.608 40.800 0.054 0.000 0.924 59 D HN 0.575 nan 8.370 nan 0.000 0.515 60 R N 0.072 120.605 120.500 0.055 0.000 2.235 60 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 60 R C 0.341 176.529 176.300 -0.186 0.000 1.059 60 R CA 0.191 56.242 56.100 -0.081 0.000 0.997 60 R CB -0.516 29.694 30.300 -0.151 0.000 0.884 60 R HN -0.025 nan 8.270 nan 0.000 0.462 61 F N 1.341 121.278 119.950 -0.023 0.000 2.427 61 F HA 0.313 4.840 4.527 -0.000 0.000 0.352 61 F C 0.528 176.299 175.800 -0.048 0.000 1.100 61 F CA -0.010 57.963 58.000 -0.045 0.000 1.191 61 F CB 1.655 40.649 39.000 -0.011 0.000 1.128 61 F HN -0.048 nan 8.300 nan 0.000 0.533 62 S N 1.838 117.576 115.700 0.063 0.000 2.541 62 S HA 0.845 5.314 4.470 -0.000 0.000 0.271 62 S C -0.711 173.879 174.600 -0.016 0.000 1.133 62 S CA -0.488 57.727 58.200 0.024 0.000 0.876 62 S CB 1.573 64.764 63.200 -0.016 0.000 1.105 62 S HN 0.943 nan 8.310 nan 0.000 0.470 63 G N 1.319 110.141 108.800 0.036 0.000 2.524 63 G HA2 0.737 4.697 3.960 -0.000 0.000 0.310 63 G HA3 0.737 4.697 3.960 -0.000 0.000 0.310 63 G C -0.792 174.176 174.900 0.113 0.000 1.279 63 G CA -0.285 44.861 45.100 0.076 0.000 0.974 63 G HN 1.390 nan 8.290 nan 0.000 0.484 64 S N -0.712 115.079 115.700 0.152 0.000 2.688 64 S HA 0.970 5.440 4.470 -0.000 0.000 0.275 64 S C -0.099 174.598 174.600 0.161 0.000 1.175 64 S CA -0.112 58.165 58.200 0.128 0.000 0.818 64 S CB 1.661 64.889 63.200 0.047 0.000 1.157 64 S HN 2.606 nan 8.310 nan 0.000 0.482 65 G N -0.230 108.582 108.800 0.019 0.000 2.357 65 G HA2 0.438 4.398 3.960 -0.000 0.000 0.643 65 G HA3 0.438 4.398 3.960 -0.000 0.000 0.643 65 G C -0.954 173.711 174.900 -0.392 0.000 1.358 65 G CA -0.242 44.714 45.100 -0.240 0.000 0.986 65 G HN 1.578 nan 8.290 nan 0.000 0.620 66 S N -0.191 115.113 115.700 -0.660 0.000 2.671 66 S HA 0.871 5.341 4.470 -0.000 0.000 0.277 66 S C 0.906 175.172 174.600 -0.557 0.000 1.165 66 S CA -0.164 57.758 58.200 -0.464 0.000 0.822 66 S CB 2.217 65.273 63.200 -0.240 0.000 1.150 66 S HN 1.314 nan 8.310 nan 0.000 0.479 67 R N 1.556 121.854 120.500 -0.336 0.000 3.736 67 R HA -0.284 4.056 4.340 -0.000 0.000 0.347 67 R C 0.426 176.597 176.300 -0.216 0.000 0.518 67 R CA 2.512 58.408 56.100 -0.339 0.000 1.088 67 R CB -1.611 28.511 30.300 -0.296 0.000 0.808 67 R HN 0.921 nan 8.270 nan 0.000 0.532 68 K N 1.234 121.504 120.400 -0.215 0.000 2.860 68 K HA 0.393 4.713 4.320 -0.000 0.000 0.204 68 K C -0.913 175.646 176.600 -0.069 0.000 1.127 68 K CA -0.272 55.995 56.287 -0.033 0.000 1.050 68 K CB 0.921 33.385 32.500 -0.060 0.000 0.745 68 K HN 0.120 nan 8.250 nan 0.000 0.459 69 D N 1.009 121.186 120.400 -0.372 0.000 2.616 69 D HA 0.249 4.889 4.640 -0.000 0.000 0.238 69 D C -1.426 174.589 176.300 -0.476 0.000 1.354 69 D CA -0.253 53.598 54.000 -0.249 0.000 0.970 69 D CB 1.199 41.887 40.800 -0.186 0.000 1.369 69 D HN 0.083 nan 8.370 nan 0.000 0.585 70 Y N -0.006 120.329 120.300 0.058 0.000 2.576 70 Y HA 0.543 5.093 4.550 -0.000 0.000 0.346 70 Y C 0.642 176.685 175.900 0.238 0.000 1.018 70 Y CA -0.778 57.407 58.100 0.143 0.000 1.050 70 Y CB 2.356 40.913 38.460 0.161 0.000 1.280 70 Y HN 0.109 nan 8.280 nan 0.000 0.474 71 T N -0.091 114.690 114.554 0.378 0.000 2.893 71 T HA 0.619 4.969 4.350 -0.000 0.000 0.293 71 T C -1.667 173.021 174.700 -0.020 0.000 1.027 71 T CA -0.777 61.436 62.100 0.188 0.000 0.988 71 T CB 1.691 70.581 68.868 0.037 0.000 1.043 71 T HN 0.471 nan 8.240 nan 0.000 0.461 72 L N 2.831 123.759 121.223 -0.492 0.000 2.282 72 L HA 0.701 5.041 4.340 -0.000 0.000 0.288 72 L C -1.029 175.569 176.870 -0.452 0.000 1.033 72 L CA -0.907 53.436 54.840 -0.828 0.000 0.807 72 L CB 0.639 41.705 42.059 -1.655 0.000 1.209 72 L HN 0.760 nan 8.230 nan 0.000 0.423 73 I N 6.095 126.481 120.570 -0.308 0.000 2.404 73 I HA 0.405 4.574 4.170 -0.000 0.000 0.293 73 I C -0.736 175.201 176.117 -0.299 0.000 0.992 73 I CA -0.440 60.715 61.300 -0.241 0.000 1.149 73 I CB 1.730 39.641 38.000 -0.147 0.000 1.315 73 I HN 0.500 nan 8.210 nan 0.000 0.446 74 I N 5.234 125.589 120.570 -0.359 0.000 2.411 74 I HA 0.141 4.311 4.170 -0.000 0.000 0.284 74 I C 1.235 177.170 176.117 -0.304 0.000 1.012 74 I CA -0.227 60.776 61.300 -0.495 0.000 1.119 74 I CB 1.930 39.548 38.000 -0.636 0.000 1.261 74 I HN 0.664 nan 8.210 nan 0.000 0.448 75 T N 0.317 114.725 114.554 -0.244 0.000 2.904 75 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 75 T C 0.891 175.513 174.700 -0.130 0.000 1.059 75 T CA 0.589 62.598 62.100 -0.151 0.000 1.137 75 T CB 0.115 68.919 68.868 -0.106 0.000 0.879 75 T HN 0.424 nan 8.240 nan 0.000 0.467 76 S N 0.438 116.049 115.700 -0.147 0.000 2.461 76 S HA 0.466 4.936 4.470 -0.000 0.000 0.216 76 S C -0.813 173.716 174.600 -0.119 0.000 1.201 76 S CA -0.910 57.224 58.200 -0.110 0.000 1.171 76 S CB 0.263 63.417 63.200 -0.076 0.000 1.169 76 S HN 0.506 nan 8.310 nan 0.000 0.456 77 L N 5.125 126.276 121.223 -0.120 0.000 2.700 77 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 77 L C 0.408 177.243 176.870 -0.057 0.000 1.176 77 L CA 1.146 55.923 54.840 -0.104 0.000 0.961 77 L CB 0.213 42.224 42.059 -0.082 0.000 1.249 77 L HN 0.659 nan 8.230 nan 0.000 0.487 78 Q N 2.391 122.169 119.800 -0.036 0.000 2.249 78 Q HA 0.097 4.437 4.340 -0.000 0.000 0.226 78 Q C 1.050 177.064 176.000 0.023 0.000 0.983 78 Q CA 0.047 55.849 55.803 -0.001 0.000 0.930 78 Q CB 1.413 30.162 28.738 0.019 0.000 1.193 78 Q HN 0.717 nan 8.270 nan 0.000 0.508 79 T N 0.339 114.906 114.554 0.022 0.000 2.915 79 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 79 T C 1.232 175.963 174.700 0.052 0.000 1.071 79 T CA 1.462 63.577 62.100 0.025 0.000 1.132 79 T CB 0.060 68.933 68.868 0.008 0.000 0.878 79 T HN 0.625 nan 8.240 nan 0.000 0.479 80 E N 0.302 120.544 120.200 0.070 0.000 2.494 80 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 80 E C 0.455 177.147 176.600 0.152 0.000 1.074 80 E CA 0.360 56.815 56.400 0.092 0.000 0.867 80 E CB -0.119 29.630 29.700 0.081 0.000 0.924 80 E HN 0.462 nan 8.360 nan 0.000 0.502 81 D N 0.807 121.315 120.400 0.179 0.000 2.350 81 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 81 D C 0.179 176.665 176.300 0.310 0.000 1.031 81 D CA 0.037 54.220 54.000 0.306 0.000 0.861 81 D CB 0.634 41.571 40.800 0.229 0.000 0.926 81 D HN -0.002 nan 8.370 nan 0.000 0.520 82 V N 1.534 121.560 119.914 0.188 0.000 2.409 82 V HA 0.420 4.539 4.120 -0.000 0.000 0.270 82 V C 0.578 176.768 176.094 0.160 0.000 1.019 82 V CA 0.196 62.597 62.300 0.169 0.000 1.066 82 V CB -0.060 31.822 31.823 0.098 0.000 1.021 82 V HN 0.206 nan 8.190 nan 0.000 0.476 83 A N 4.747 127.692 122.820 0.209 0.000 2.506 83 A HA 0.837 5.157 4.320 -0.000 0.000 0.305 83 A C -0.420 177.206 177.584 0.069 0.000 1.166 83 A CA -0.602 51.468 52.037 0.055 0.000 0.638 83 A CB 1.414 20.323 19.000 -0.151 0.000 1.336 83 A HN 0.481 nan 8.150 nan 0.000 0.493 84 T N 0.400 114.893 114.554 -0.100 0.000 2.855 84 T HA 0.672 5.022 4.350 -0.000 0.000 0.281 84 T C -1.525 173.008 174.700 -0.278 0.000 1.007 84 T CA 0.147 62.206 62.100 -0.068 0.000 1.009 84 T CB 0.722 69.548 68.868 -0.070 0.000 0.983 84 T HN 0.371 nan 8.240 nan 0.000 0.455 85 Y N 0.857 121.114 120.300 -0.073 0.000 2.409 85 Y HA 0.584 5.134 4.550 -0.000 0.000 0.343 85 Y C -0.827 175.092 175.900 0.032 0.000 0.973 85 Y CA -1.027 57.140 58.100 0.111 0.000 1.064 85 Y CB 1.570 40.142 38.460 0.187 0.000 1.207 85 Y HN 0.583 nan 8.280 nan 0.000 0.452 86 Y N 1.583 122.223 120.300 0.567 0.000 2.425 86 Y HA 0.545 5.094 4.550 -0.000 0.000 0.344 86 Y C -0.135 175.995 175.900 0.383 0.000 0.969 86 Y CA -1.393 56.977 58.100 0.449 0.000 1.052 86 Y CB 1.560 40.250 38.460 0.384 0.000 1.215 86 Y HN 0.751 nan 8.280 nan 0.000 0.451 87 c N 2.293 120.944 118.600 0.084 0.000 2.391 87 c HA 0.789 5.358 4.570 -0.000 0.000 0.339 87 c C -0.673 173.303 174.090 -0.188 0.000 1.205 87 c CA -0.620 55.375 56.329 -0.557 0.000 1.937 87 c CB 1.328 43.009 42.510 -1.382 0.000 2.341 87 c HN 0.860 nan 8.230 nan 0.000 0.516 88 Q N 2.291 121.924 119.800 -0.279 0.000 2.285 88 Q HA 0.421 4.761 4.340 -0.000 0.000 0.269 88 Q C -1.150 174.703 176.000 -0.246 0.000 1.030 88 Q CA 0.021 55.624 55.803 -0.332 0.000 0.788 88 Q CB 2.212 30.623 28.738 -0.545 0.000 1.266 88 Q HN 1.010 nan 8.270 nan 0.000 0.438 89 Q N 2.451 122.117 119.800 -0.223 0.000 2.227 89 Q HA 0.375 4.715 4.340 -0.000 0.000 0.245 89 Q C -0.903 175.094 176.000 -0.005 0.000 0.926 89 Q CA -0.070 55.628 55.803 -0.176 0.000 0.895 89 Q CB 0.647 29.290 28.738 -0.159 0.000 1.230 89 Q HN 0.659 nan 8.270 nan 0.000 0.450 90 Y N -0.949 119.316 120.300 -0.058 0.000 2.830 90 Y HA 0.283 4.833 4.550 -0.000 0.000 0.248 90 Y C 0.302 176.250 175.900 0.080 0.000 1.119 90 Y CA -1.253 56.833 58.100 -0.023 0.000 1.164 90 Y CB -0.422 38.006 38.460 -0.054 0.000 1.237 90 Y HN 0.842 nan 8.280 nan 0.000 0.598 91 W N 2.527 123.711 121.300 -0.194 0.000 2.418 91 W HA 0.072 4.732 4.660 0.000 0.000 0.292 91 W C 0.022 176.530 176.519 -0.019 0.000 1.213 91 W CA 1.567 58.853 57.345 -0.098 0.000 1.283 91 W CB 0.379 29.815 29.460 -0.040 0.000 1.119 91 W HN 0.321 nan 8.180 nan 0.000 0.542 92 S N -0.029 115.629 115.700 -0.070 0.000 2.632 92 S HA 0.537 5.007 4.470 -0.000 0.000 0.289 92 S C -0.484 174.082 174.600 -0.058 0.000 1.115 92 S CA -0.396 57.706 58.200 -0.164 0.000 0.889 92 S CB 1.848 64.998 63.200 -0.083 0.000 1.116 92 S HN 0.046 nan 8.310 nan 0.000 0.486 93 T N 0.783 115.297 114.554 -0.067 0.000 2.902 93 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 93 T C -2.692 172.000 174.700 -0.014 0.000 1.009 93 T CA -1.432 60.651 62.100 -0.028 0.000 1.051 93 T CB 0.545 69.392 68.868 -0.035 0.000 0.999 93 T HN 0.686 nan 8.240 nan 0.000 0.474 94 P HA 0.315 nan 4.420 nan 0.000 0.280 94 P C -0.536 176.778 177.300 0.022 0.000 1.244 94 P CA -0.810 62.300 63.100 0.016 0.000 0.784 94 P CB 0.381 32.098 31.700 0.027 0.000 0.913 95 L N 2.937 124.172 121.223 0.020 0.000 2.653 95 L HA 0.048 4.388 4.340 -0.000 0.000 0.288 95 L C 1.124 177.997 176.870 0.004 0.000 1.243 95 L CA 1.383 56.218 54.840 -0.010 0.000 0.906 95 L CB -1.172 40.875 42.059 -0.020 0.000 1.154 95 L HN 0.619 nan 8.230 nan 0.000 0.498 96 T N 0.905 115.416 114.554 -0.070 0.000 2.916 96 T HA 0.696 5.046 4.350 -0.000 0.000 0.298 96 T C -0.419 174.238 174.700 -0.071 0.000 1.031 96 T CA -0.735 61.386 62.100 0.036 0.000 0.993 96 T CB 0.942 69.840 68.868 0.049 0.000 1.045 96 T HN 0.109 nan 8.240 nan 0.000 0.454 97 F N 0.710 120.668 119.950 0.015 0.000 2.483 97 F HA 0.693 5.220 4.527 -0.000 0.000 0.329 97 F C 1.453 177.292 175.800 0.066 0.000 1.064 97 F CA -0.879 57.142 58.000 0.035 0.000 0.986 97 F CB 1.271 40.264 39.000 -0.011 0.000 1.218 97 F HN 0.948 nan 8.300 nan 0.000 0.484 98 G N -0.024 108.945 108.800 0.282 0.000 2.653 98 G HA2 0.377 4.337 3.960 -0.000 0.000 0.265 98 G HA3 0.377 4.337 3.960 -0.000 0.000 0.265 98 G C 0.332 175.434 174.900 0.336 0.000 1.237 98 G CA -0.150 45.088 45.100 0.231 0.000 0.946 98 G HN 0.855 nan 8.290 nan 0.000 0.522 99 A N -1.046 121.917 122.820 0.239 0.000 2.307 99 A HA 0.597 4.917 4.320 -0.000 0.000 0.218 99 A C 1.274 178.977 177.584 0.198 0.000 1.228 99 A CA 1.052 53.237 52.037 0.248 0.000 0.857 99 A CB -0.901 18.182 19.000 0.140 0.000 0.897 99 A HN 2.515 nan 8.150 nan 0.000 0.495 100 G N -1.460 107.357 108.800 0.027 0.000 2.721 100 G HA2 0.023 3.983 3.960 -0.000 0.000 0.686 100 G HA3 0.023 3.983 3.960 -0.000 0.000 0.686 100 G C -0.447 174.357 174.900 -0.160 0.000 1.236 100 G CA -0.280 44.529 45.100 -0.486 0.000 0.786 100 G HN 0.631 nan 8.290 nan 0.000 0.616 101 T N 2.115 116.609 114.554 -0.100 0.000 2.815 101 T HA 0.508 4.858 4.350 -0.000 0.000 0.289 101 T C 0.244 174.998 174.700 0.090 0.000 1.000 101 T CA -0.529 61.583 62.100 0.021 0.000 0.958 101 T CB 1.396 70.291 68.868 0.044 0.000 0.944 101 T HN 0.724 nan 8.240 nan 0.000 0.442 102 K N 4.988 125.441 120.400 0.087 0.000 2.234 102 K HA 0.474 4.794 4.320 -0.000 0.000 0.277 102 K C -0.480 176.236 176.600 0.194 0.000 1.038 102 K CA -0.621 55.744 56.287 0.129 0.000 0.888 102 K CB 0.480 33.032 32.500 0.086 0.000 1.091 102 K HN 0.520 nan 8.250 nan 0.000 0.467 103 L N 3.938 125.305 121.223 0.240 0.000 2.375 103 L HA 0.333 4.672 4.340 -0.000 0.000 0.271 103 L C -0.141 176.837 176.870 0.180 0.000 1.107 103 L CA -0.512 54.465 54.840 0.228 0.000 0.806 103 L CB 1.179 43.382 42.059 0.240 0.000 1.146 103 L HN 0.771 nan 8.230 nan 0.000 0.447 104 E N 2.423 122.719 120.200 0.159 0.000 2.308 104 E HA 0.452 4.802 4.350 -0.000 0.000 0.275 104 E C -1.267 175.398 176.600 0.109 0.000 0.890 104 E CA -0.755 55.738 56.400 0.155 0.000 0.754 104 E CB 1.407 31.251 29.700 0.241 0.000 1.207 104 E HN 0.389 nan 8.360 nan 0.000 0.426 105 L N 3.171 124.428 121.223 0.056 0.000 2.499 105 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 105 L C 0.623 177.470 176.870 -0.039 0.000 1.195 105 L CA 0.043 54.874 54.840 -0.016 0.000 0.882 105 L CB 0.316 42.334 42.059 -0.069 0.000 1.133 105 L HN 0.534 nan 8.230 nan 0.000 0.483 106 K N 3.793 124.150 120.400 -0.072 0.000 2.168 106 K HA 0.473 4.793 4.320 -0.000 0.000 0.258 106 K C -0.307 176.075 176.600 -0.362 0.000 1.010 106 K CA -0.417 55.785 56.287 -0.141 0.000 0.929 106 K CB 1.075 33.543 32.500 -0.053 0.000 0.998 106 K HN 0.590 nan 8.250 nan 0.000 0.479 107 R N -0.911 119.213 120.500 -0.628 0.000 2.733 107 R HA 0.520 4.860 4.340 -0.000 0.000 0.272 107 R C -1.489 174.608 176.300 -0.337 0.000 1.029 107 R CA -1.024 54.786 56.100 -0.482 0.000 0.888 107 R CB 0.694 30.657 30.300 -0.560 0.000 1.251 107 R HN 0.526 nan 8.270 nan 0.000 0.464 108 A N 1.244 123.980 122.820 -0.141 0.000 2.531 108 A HA 0.181 4.500 4.320 -0.000 0.000 0.236 108 A C -0.490 177.164 177.584 0.116 0.000 1.062 108 A CA 0.019 52.057 52.037 0.002 0.000 0.760 108 A CB -0.162 18.843 19.000 0.009 0.000 0.995 108 A HN 0.653 nan 8.150 nan 0.000 0.501 109 D N 0.491 121.036 120.400 0.241 0.000 2.423 109 D HA 0.446 5.086 4.640 -0.000 0.000 0.238 109 D C 0.141 176.613 176.300 0.286 0.000 1.142 109 D CA 1.321 55.546 54.000 0.375 0.000 0.884 109 D CB 1.008 41.988 40.800 0.300 0.000 1.199 109 D HN 0.756 nan 8.370 nan 0.000 0.438 110 A N 0.719 123.750 122.820 0.352 0.000 2.455 110 A HA 0.668 4.988 4.320 -0.000 0.000 0.300 110 A C -0.600 177.085 177.584 0.168 0.000 1.040 110 A CA -0.733 51.440 52.037 0.228 0.000 0.697 110 A CB 1.567 20.678 19.000 0.186 0.000 1.265 110 A HN 0.545 nan 8.150 nan 0.000 0.407 111 A N 3.608 126.474 122.820 0.076 0.000 2.354 111 A HA 0.737 5.057 4.320 -0.000 0.000 0.269 111 A C -2.182 175.376 177.584 -0.045 0.000 1.109 111 A CA -1.349 50.647 52.037 -0.068 0.000 0.800 111 A CB -0.327 18.669 19.000 -0.006 0.000 1.045 111 A HN 0.611 nan 8.150 nan 0.000 0.489 112 P HA 0.175 nan 4.420 nan 0.000 0.272 112 P C -0.426 176.870 177.300 -0.007 0.000 1.230 112 P CA 0.057 63.139 63.100 -0.031 0.000 0.788 112 P CB 0.410 31.948 31.700 -0.271 0.000 0.949 113 T N 1.182 115.767 114.554 0.052 0.000 2.733 113 T HA 0.316 4.666 4.350 -0.000 0.000 0.294 113 T C 0.135 174.868 174.700 0.056 0.000 0.956 113 T CA -0.337 61.790 62.100 0.044 0.000 0.987 113 T CB 0.276 69.181 68.868 0.061 0.000 0.920 113 T HN 0.073 nan 8.240 nan 0.000 0.470 114 V N 3.649 123.576 119.914 0.021 0.000 2.472 114 V HA 0.651 4.771 4.120 -0.000 0.000 0.290 114 V C -0.041 176.073 176.094 0.034 0.000 1.037 114 V CA -0.630 61.679 62.300 0.015 0.000 0.908 114 V CB 1.779 33.569 31.823 -0.055 0.000 0.985 114 V HN 0.995 nan 8.190 nan 0.000 0.454 115 S N 4.968 120.717 115.700 0.081 0.000 2.614 115 S HA 0.595 5.065 4.470 -0.000 0.000 0.275 115 S C -0.698 173.885 174.600 -0.028 0.000 1.161 115 S CA -0.382 57.825 58.200 0.012 0.000 0.969 115 S CB 1.725 65.029 63.200 0.174 0.000 1.059 115 S HN 0.662 nan 8.310 nan 0.000 0.482 116 I N 2.716 123.171 120.570 -0.192 0.000 2.498 116 I HA 0.694 4.864 4.170 -0.000 0.000 0.301 116 I C -1.723 174.166 176.117 -0.380 0.000 0.984 116 I CA -1.042 60.230 61.300 -0.047 0.000 1.204 116 I CB 0.850 38.952 38.000 0.170 0.000 1.362 116 I HN 0.617 nan 8.210 nan 0.000 0.471 117 F N 6.551 126.487 119.950 -0.023 0.000 2.557 117 F HA 0.484 5.011 4.527 -0.000 0.000 0.316 117 F C -2.321 173.293 175.800 -0.310 0.000 1.141 117 F CA -1.814 56.081 58.000 -0.174 0.000 0.922 117 F CB 1.594 40.515 39.000 -0.131 0.000 1.194 117 F HN 0.266 nan 8.300 nan 0.000 0.443 118 P HA 0.342 nan 4.420 nan 0.000 0.278 118 P C -2.703 174.422 177.300 -0.292 0.000 1.258 118 P CA -1.864 60.868 63.100 -0.614 0.000 0.811 118 P CB 0.148 31.271 31.700 -0.960 0.000 1.063 119 P HA 0.068 nan 4.420 nan 0.000 0.269 119 P C -0.100 177.083 177.300 -0.195 0.000 1.209 119 P CA 0.124 63.033 63.100 -0.317 0.000 0.776 119 P CB 0.054 31.422 31.700 -0.554 0.000 0.876 120 S N 0.802 116.417 115.700 -0.142 0.000 2.585 120 S HA 0.106 4.576 4.470 -0.000 0.000 0.273 120 S C 1.288 175.843 174.600 -0.076 0.000 1.339 120 S CA -0.408 57.739 58.200 -0.088 0.000 1.028 120 S CB 0.434 63.591 63.200 -0.072 0.000 0.906 120 S HN 0.350 nan 8.310 nan 0.000 0.528 121 S N 1.733 117.407 115.700 -0.043 0.000 2.365 121 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 121 S C 1.772 176.353 174.600 -0.031 0.000 1.039 121 S CA 1.885 60.070 58.200 -0.026 0.000 1.033 121 S CB -0.623 62.570 63.200 -0.012 0.000 0.887 121 S HN 0.846 nan 8.310 nan 0.000 0.447 122 E N 1.229 121.409 120.200 -0.034 0.000 2.070 122 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 122 E C 2.167 178.742 176.600 -0.041 0.000 1.004 122 E CA 1.323 57.704 56.400 -0.032 0.000 0.805 122 E CB -0.255 29.426 29.700 -0.031 0.000 0.744 122 E HN 0.564 nan 8.360 nan 0.000 0.451 123 Q N 0.048 119.812 119.800 -0.060 0.000 2.119 123 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 123 Q C 2.100 178.059 176.000 -0.069 0.000 0.972 123 Q CA 0.893 56.653 55.803 -0.072 0.000 0.847 123 Q CB -0.020 28.655 28.738 -0.104 0.000 0.903 123 Q HN 0.305 nan 8.270 nan 0.000 0.433 124 L N 0.348 121.529 121.223 -0.069 0.000 2.141 124 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 124 L C 2.688 179.547 176.870 -0.018 0.000 1.094 124 L CA 1.581 56.394 54.840 -0.045 0.000 0.763 124 L CB -0.602 41.443 42.059 -0.024 0.000 0.908 124 L HN 0.416 nan 8.230 nan 0.000 0.437 125 T N -4.563 109.980 114.554 -0.018 0.000 3.007 125 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 125 T C 1.627 176.320 174.700 -0.011 0.000 1.107 125 T CA 1.365 63.459 62.100 -0.009 0.000 1.118 125 T CB -0.133 68.729 68.868 -0.009 0.000 0.889 125 T HN 0.194 nan 8.240 nan 0.000 0.506 126 S N -0.019 115.670 115.700 -0.019 0.000 2.556 126 S HA 0.487 4.957 4.470 -0.000 0.000 0.216 126 S C 1.732 176.321 174.600 -0.017 0.000 0.970 126 S CA 0.135 58.324 58.200 -0.019 0.000 0.912 126 S CB 0.094 63.279 63.200 -0.025 0.000 0.790 126 S HN 0.964 nan 8.310 nan 0.000 0.504 127 G N 1.164 109.955 108.800 -0.015 0.000 2.195 127 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.246 127 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.246 127 G C 0.285 175.174 174.900 -0.019 0.000 0.984 127 G CA -0.275 44.820 45.100 -0.008 0.000 0.633 127 G HN 0.817 nan 8.290 nan 0.000 0.525 128 G N -0.410 108.365 108.800 -0.041 0.000 2.412 128 G HA2 0.786 4.746 3.960 -0.000 0.000 0.318 128 G HA3 0.786 4.746 3.960 -0.000 0.000 0.318 128 G C -0.197 174.632 174.900 -0.118 0.000 1.146 128 G CA 0.207 45.268 45.100 -0.065 0.000 0.882 128 G HN 1.630 nan 8.290 nan 0.000 0.501 129 A N 1.162 123.887 122.820 -0.158 0.000 2.569 129 A HA 0.681 5.001 4.320 -0.000 0.000 0.282 129 A C -0.178 177.218 177.584 -0.313 0.000 1.165 129 A CA -0.459 51.387 52.037 -0.319 0.000 0.747 129 A CB 1.139 19.872 19.000 -0.444 0.000 1.215 129 A HN 0.637 nan 8.150 nan 0.000 0.431 130 S N 0.875 116.398 115.700 -0.294 0.000 2.462 130 S HA 0.605 5.075 4.470 -0.000 0.000 0.294 130 S C -0.040 174.392 174.600 -0.280 0.000 1.144 130 S CA -0.455 57.592 58.200 -0.254 0.000 1.088 130 S CB 1.426 64.518 63.200 -0.180 0.000 1.009 130 S HN 0.627 nan 8.310 nan 0.000 0.484 131 V N 3.720 123.468 119.914 -0.277 0.000 2.435 131 V HA 0.524 4.644 4.120 -0.000 0.000 0.290 131 V C -0.231 175.836 176.094 -0.045 0.000 1.030 131 V CA -0.679 61.528 62.300 -0.155 0.000 0.881 131 V CB 1.509 33.234 31.823 -0.164 0.000 0.983 131 V HN 0.626 nan 8.190 nan 0.000 0.445 132 V N 3.539 123.510 119.914 0.096 0.000 2.555 132 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 132 V C -0.350 175.847 176.094 0.171 0.000 1.038 132 V CA -0.448 61.875 62.300 0.039 0.000 0.887 132 V CB 1.839 33.493 31.823 -0.281 0.000 0.991 132 V HN 1.033 nan 8.190 nan 0.000 0.434 133 c N 6.575 125.228 118.600 0.089 0.000 2.407 133 c HA 0.668 5.238 4.570 -0.000 0.000 0.328 133 c C -0.670 173.362 174.090 -0.097 0.000 1.137 133 c CA -0.761 55.567 56.329 -0.001 0.000 1.390 133 c CB -0.732 41.660 42.510 -0.195 0.000 1.989 133 c HN 0.654 nan 8.230 nan 0.000 0.432 134 F N 5.658 125.713 119.950 0.176 0.000 2.396 134 F HA 0.646 5.173 4.527 -0.000 0.000 0.343 134 F C 0.117 175.951 175.800 0.056 0.000 1.104 134 F CA -0.707 57.359 58.000 0.110 0.000 1.161 134 F CB 1.115 40.207 39.000 0.154 0.000 1.146 134 F HN 0.309 nan 8.300 nan 0.000 0.522 135 L N 4.682 126.054 121.223 0.248 0.000 2.401 135 L HA 0.406 4.746 4.340 -0.000 0.000 0.263 135 L C -0.643 176.406 176.870 0.298 0.000 1.004 135 L CA -0.435 54.486 54.840 0.135 0.000 0.881 135 L CB 0.674 42.686 42.059 -0.079 0.000 1.219 135 L HN 0.417 nan 8.230 nan 0.000 0.441 136 N N 2.629 121.482 118.700 0.256 0.000 2.466 136 N HA 0.391 5.130 4.740 -0.000 0.000 0.294 136 N C -0.214 175.465 175.510 0.282 0.000 1.129 136 N CA -0.624 52.573 53.050 0.245 0.000 0.931 136 N CB 1.236 39.792 38.487 0.115 0.000 1.193 136 N HN 0.419 nan 8.380 nan 0.000 0.500 137 N N 0.492 119.304 118.700 0.187 0.000 2.671 137 N HA -0.209 4.531 4.740 -0.000 0.000 0.261 137 N C -1.092 174.535 175.510 0.194 0.000 1.053 137 N CA 0.754 53.871 53.050 0.111 0.000 0.732 137 N CB -1.334 37.196 38.487 0.071 0.000 0.887 137 N HN 0.486 nan 8.380 nan 0.000 0.546 138 F N -1.194 118.823 119.950 0.112 0.000 2.620 138 F HA 0.834 5.361 4.527 -0.000 0.000 0.320 138 F C -0.718 175.278 175.800 0.327 0.000 1.069 138 F CA -1.308 56.755 58.000 0.105 0.000 0.953 138 F CB 1.466 40.406 39.000 -0.101 0.000 1.322 138 F HN 0.019 nan 8.300 nan 0.000 0.479 139 Y N 1.764 122.288 120.300 0.374 0.000 2.521 139 Y HA 0.502 5.052 4.550 -0.000 0.000 0.328 139 Y C -2.965 173.248 175.900 0.520 0.000 1.151 139 Y CA -2.060 56.273 58.100 0.388 0.000 1.054 139 Y CB 2.430 41.007 38.460 0.195 0.000 1.338 139 Y HN 0.539 nan 8.280 nan 0.000 0.453 140 P HA 0.096 nan 4.420 nan 0.000 0.286 140 P C -0.152 177.110 177.300 -0.063 0.000 1.293 140 P CA -0.019 62.611 63.100 -0.784 0.000 0.770 140 P CB 1.163 32.496 31.700 -0.612 0.000 1.206 141 K N -0.632 119.578 120.400 -0.316 0.000 2.148 141 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 141 K C -0.074 176.580 176.600 0.091 0.000 1.050 141 K CA 0.853 56.942 56.287 -0.329 0.000 0.942 141 K CB -0.419 31.513 32.500 -0.946 0.000 0.724 141 K HN 0.417 nan 8.250 nan 0.000 0.446 142 D N 1.230 121.622 120.400 -0.013 0.000 2.450 142 D HA 0.069 4.709 4.640 -0.000 0.000 0.247 142 D C -0.109 176.283 176.300 0.153 0.000 1.162 142 D CA 0.670 54.679 54.000 0.016 0.000 0.879 142 D CB 0.835 41.589 40.800 -0.078 0.000 1.163 142 D HN 0.224 nan 8.370 nan 0.000 0.472 143 I N 1.403 122.088 120.570 0.191 0.000 2.828 143 I HA 0.179 4.349 4.170 -0.000 0.000 0.295 143 I C -1.696 174.498 176.117 0.128 0.000 1.459 143 I CA -0.754 60.654 61.300 0.180 0.000 1.015 143 I CB 2.280 40.379 38.000 0.165 0.000 1.345 143 I HN 0.074 nan 8.210 nan 0.000 0.449 144 N N 5.188 123.921 118.700 0.056 0.000 2.392 144 N HA 0.524 5.264 4.740 -0.000 0.000 0.283 144 N C -1.669 173.831 175.510 -0.017 0.000 1.003 144 N CA -0.234 52.839 53.050 0.038 0.000 0.892 144 N CB 2.123 40.622 38.487 0.019 0.000 1.193 144 N HN 0.294 nan 8.380 nan 0.000 0.487 145 V N 4.013 123.915 119.914 -0.020 0.000 2.378 145 V HA 0.372 4.491 4.120 -0.000 0.000 0.288 145 V C 0.059 176.089 176.094 -0.106 0.000 1.016 145 V CA -0.737 61.492 62.300 -0.119 0.000 0.840 145 V CB 1.156 32.874 31.823 -0.174 0.000 0.994 145 V HN 0.464 nan 8.190 nan 0.000 0.431 146 K N 3.973 124.289 120.400 -0.139 0.000 2.213 146 K HA 0.407 4.727 4.320 -0.000 0.000 0.270 146 K C -1.185 175.324 176.600 -0.152 0.000 1.002 146 K CA -0.360 55.883 56.287 -0.075 0.000 0.868 146 K CB 1.564 34.042 32.500 -0.037 0.000 1.093 146 K HN 0.579 nan 8.250 nan 0.000 0.454 147 W N 3.443 124.740 121.300 -0.004 0.000 2.331 147 W HA 0.241 4.900 4.660 -0.000 0.000 0.306 147 W C 0.121 176.622 176.519 -0.029 0.000 1.162 147 W CA -0.483 56.861 57.345 -0.001 0.000 1.232 147 W CB 0.935 30.407 29.460 0.019 0.000 1.235 147 W HN 0.109 nan 8.180 nan 0.000 0.479 148 K N 5.446 125.965 120.400 0.198 0.000 2.376 148 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 148 K C -0.838 175.745 176.600 -0.029 0.000 0.939 148 K CA -0.875 55.442 56.287 0.051 0.000 0.809 148 K CB 2.067 34.559 32.500 -0.013 0.000 1.121 148 K HN 0.401 nan 8.250 nan 0.000 0.425 149 I N 3.005 123.481 120.570 -0.156 0.000 2.328 149 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 149 I C -0.225 175.667 176.117 -0.374 0.000 1.012 149 I CA -0.348 60.703 61.300 -0.416 0.000 1.195 149 I CB 0.921 38.559 38.000 -0.603 0.000 1.350 149 I HN 0.613 nan 8.210 nan 0.000 0.464 150 D N 5.622 125.812 120.400 -0.350 0.000 2.751 150 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 150 D C 1.071 177.286 176.300 -0.142 0.000 1.149 150 D CA 1.595 55.465 54.000 -0.218 0.000 0.682 150 D CB -0.776 39.919 40.800 -0.175 0.000 1.068 150 D HN 1.141 nan 8.370 nan 0.000 0.429 151 G N -1.523 107.201 108.800 -0.127 0.000 2.397 151 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.211 151 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.211 151 G C 0.353 175.211 174.900 -0.070 0.000 1.077 151 G CA 0.570 45.619 45.100 -0.084 0.000 0.649 151 G HN 1.112 nan 8.290 nan 0.000 0.511 152 S N 0.489 116.139 115.700 -0.082 0.000 2.654 152 S HA 0.664 5.134 4.470 -0.000 0.000 0.283 152 S C -0.160 174.409 174.600 -0.052 0.000 1.180 152 S CA 0.087 58.251 58.200 -0.060 0.000 1.021 152 S CB 2.562 65.729 63.200 -0.056 0.000 1.018 152 S HN 0.678 nan 8.310 nan 0.000 0.532 153 E N 0.226 120.414 120.200 -0.021 0.000 2.338 153 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 153 E C -0.345 176.264 176.600 0.015 0.000 1.029 153 E CA -0.550 55.858 56.400 0.013 0.000 0.872 153 E CB 0.576 30.291 29.700 0.024 0.000 1.015 153 E HN 0.512 nan 8.360 nan 0.000 0.417 154 R N 2.677 123.211 120.500 0.057 0.000 2.294 154 R HA 0.054 4.394 4.340 -0.000 0.000 0.319 154 R C 0.792 177.141 176.300 0.081 0.000 0.984 154 R CA -0.091 56.037 56.100 0.047 0.000 0.861 154 R CB 0.802 31.123 30.300 0.035 0.000 1.104 154 R HN 0.622 nan 8.270 nan 0.000 0.451 155 Q N 3.105 122.935 119.800 0.051 0.000 2.388 155 Q HA 0.036 4.376 4.340 -0.000 0.000 0.204 155 Q C -0.433 175.594 176.000 0.045 0.000 0.946 155 Q CA 0.379 56.218 55.803 0.059 0.000 0.880 155 Q CB -0.487 28.278 28.738 0.045 0.000 0.997 155 Q HN 0.644 nan 8.270 nan 0.000 0.552 156 N N 1.458 120.172 118.700 0.024 0.000 2.483 156 N HA 0.239 4.979 4.740 -0.000 0.000 0.264 156 N C 0.753 176.256 175.510 -0.011 0.000 1.197 156 N CA 1.083 54.141 53.050 0.012 0.000 0.927 156 N CB 0.843 39.336 38.487 0.011 0.000 1.065 156 N HN 0.525 nan 8.380 nan 0.000 0.461 157 G N 0.047 108.840 108.800 -0.012 0.000 2.134 157 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.209 157 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.209 157 G C -0.541 174.320 174.900 -0.064 0.000 0.993 157 G CA -0.017 45.060 45.100 -0.039 0.000 0.669 157 G HN 0.574 nan 8.290 nan 0.000 0.519 158 V N 1.267 121.168 119.914 -0.021 0.000 2.472 158 V HA 0.744 4.864 4.120 -0.000 0.000 0.290 158 V C 0.564 176.682 176.094 0.040 0.000 1.037 158 V CA -0.577 61.724 62.300 0.003 0.000 0.908 158 V CB 1.774 33.661 31.823 0.106 0.000 0.985 158 V HN 0.302 nan 8.190 nan 0.000 0.454 159 L N 4.742 125.988 121.223 0.039 0.000 2.356 159 L HA 0.569 4.909 4.340 -0.000 0.000 0.277 159 L C -0.395 176.498 176.870 0.039 0.000 0.996 159 L CA -0.357 54.512 54.840 0.048 0.000 0.822 159 L CB 1.829 43.904 42.059 0.027 0.000 1.256 159 L HN 0.648 nan 8.230 nan 0.000 0.413 160 N N 1.191 119.909 118.700 0.030 0.000 2.314 160 N HA 0.575 5.315 4.740 -0.000 0.000 0.304 160 N C -1.215 174.220 175.510 -0.126 0.000 1.073 160 N CA -0.468 52.497 53.050 -0.143 0.000 0.822 160 N CB 2.295 40.628 38.487 -0.257 0.000 1.280 160 N HN 0.425 nan 8.380 nan 0.000 0.489 161 S N 1.771 117.301 115.700 -0.285 0.000 2.619 161 S HA 0.435 4.905 4.470 -0.000 0.000 0.280 161 S C -1.612 172.943 174.600 -0.075 0.000 1.150 161 S CA -0.705 57.496 58.200 0.001 0.000 0.978 161 S CB 0.742 63.986 63.200 0.073 0.000 1.041 161 S HN 0.502 nan 8.310 nan 0.000 0.485 162 W N 2.865 124.237 121.300 0.120 0.000 2.578 162 W HA 0.394 5.054 4.660 -0.000 0.000 0.346 162 W C 0.760 177.351 176.519 0.120 0.000 1.075 162 W CA -0.870 56.555 57.345 0.133 0.000 1.233 162 W CB 1.728 31.248 29.460 0.101 0.000 1.358 162 W HN 0.767 nan 8.180 nan 0.000 0.574 163 T N -1.359 113.401 114.554 0.343 0.000 2.847 163 T HA 0.172 4.522 4.350 -0.000 0.000 0.279 163 T C 0.041 174.911 174.700 0.283 0.000 0.984 163 T CA -0.673 61.570 62.100 0.239 0.000 0.988 163 T CB 1.324 70.281 68.868 0.148 0.000 1.040 163 T HN 0.154 nan 8.240 nan 0.000 0.528 164 D N 0.559 121.076 120.400 0.194 0.000 2.371 164 D HA 0.130 4.770 4.640 -0.000 0.000 0.242 164 D C 0.369 176.731 176.300 0.104 0.000 1.218 164 D CA -0.134 53.979 54.000 0.187 0.000 0.945 164 D CB 0.388 41.254 40.800 0.110 0.000 1.137 164 D HN 0.720 nan 8.370 nan 0.000 0.464 165 Q N 1.117 120.923 119.800 0.011 0.000 2.262 165 Q HA -0.090 4.250 4.340 -0.000 0.000 0.298 165 Q C -0.251 175.649 176.000 -0.168 0.000 1.083 165 Q CA 0.424 56.041 55.803 -0.310 0.000 0.962 165 Q CB 0.338 28.930 28.738 -0.243 0.000 1.104 165 Q HN 0.242 nan 8.270 nan 0.000 0.376 166 D N 2.302 122.584 120.400 -0.197 0.000 2.417 166 D HA -0.048 4.592 4.640 -0.000 0.000 0.250 166 D C 0.424 176.665 176.300 -0.099 0.000 1.166 166 D CA 0.547 54.480 54.000 -0.112 0.000 0.881 166 D CB 0.982 41.720 40.800 -0.104 0.000 1.164 166 D HN 0.774 nan 8.370 nan 0.000 0.467 167 S N 4.130 119.794 115.700 -0.061 0.000 2.382 167 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 167 S C 1.626 176.194 174.600 -0.053 0.000 1.027 167 S CA 0.788 58.959 58.200 -0.048 0.000 0.991 167 S CB 0.044 63.227 63.200 -0.027 0.000 0.823 167 S HN 0.399 nan 8.310 nan 0.000 0.469 168 K N 1.829 122.198 120.400 -0.052 0.000 2.076 168 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 168 K C 1.268 177.832 176.600 -0.060 0.000 1.051 168 K CA 1.474 57.733 56.287 -0.047 0.000 0.949 168 K CB -0.069 32.409 32.500 -0.038 0.000 0.726 168 K HN 0.692 nan 8.250 nan 0.000 0.443 169 D N -2.417 117.937 120.400 -0.077 0.000 2.556 169 D HA 0.122 4.762 4.640 -0.000 0.000 0.237 169 D C -0.489 175.730 176.300 -0.134 0.000 1.296 169 D CA -0.025 53.922 54.000 -0.088 0.000 0.807 169 D CB 0.232 40.993 40.800 -0.065 0.000 1.084 169 D HN -0.092 nan 8.370 nan 0.000 0.510 170 S N -0.603 115.001 115.700 -0.161 0.000 3.358 170 S HA -0.199 4.271 4.470 -0.000 0.000 0.309 170 S C 0.695 175.101 174.600 -0.323 0.000 1.247 170 S CA 1.314 59.372 58.200 -0.238 0.000 0.961 170 S CB -2.465 60.589 63.200 -0.243 0.000 1.074 170 S HN 0.855 nan 8.310 nan 0.000 0.625 171 T N -1.175 113.224 114.554 -0.258 0.000 2.862 171 T HA 0.702 5.052 4.350 -0.000 0.000 0.276 171 T C -0.197 174.253 174.700 -0.416 0.000 0.974 171 T CA -0.561 61.395 62.100 -0.239 0.000 0.966 171 T CB 0.801 69.615 68.868 -0.090 0.000 1.072 171 T HN 0.159 nan 8.240 nan 0.000 0.538 172 Y N -0.744 119.418 120.300 -0.231 0.000 2.528 172 Y HA 0.664 5.214 4.550 -0.000 0.000 0.335 172 Y C 0.536 176.144 175.900 -0.487 0.000 1.093 172 Y CA -0.894 57.001 58.100 -0.343 0.000 1.134 172 Y CB 2.463 40.663 38.460 -0.433 0.000 1.253 172 Y HN 0.742 nan 8.280 nan 0.000 0.478 173 S N 2.409 118.124 115.700 0.024 0.000 2.549 173 S HA 0.678 5.148 4.470 -0.000 0.000 0.280 173 S C -1.323 173.445 174.600 0.280 0.000 1.109 173 S CA -0.853 57.456 58.200 0.181 0.000 0.905 173 S CB 1.701 64.973 63.200 0.121 0.000 1.081 173 S HN 0.649 nan 8.310 nan 0.000 0.477 174 M N 2.258 122.048 119.600 0.316 0.000 2.501 174 M HA 0.617 5.097 4.480 -0.000 0.000 0.293 174 M C -1.442 174.890 176.300 0.054 0.000 1.192 174 M CA -0.387 54.915 55.300 0.004 0.000 0.886 174 M CB 2.101 34.577 32.600 -0.208 0.000 1.710 174 M HN 0.632 nan 8.290 nan 0.000 0.457 175 S N 2.007 117.681 115.700 -0.042 0.000 2.532 175 S HA 0.654 5.124 4.470 -0.000 0.000 0.299 175 S C -1.432 173.124 174.600 -0.073 0.000 1.105 175 S CA -0.432 57.812 58.200 0.073 0.000 1.018 175 S CB 1.772 65.095 63.200 0.206 0.000 1.021 175 S HN 0.719 nan 8.310 nan 0.000 0.483 176 S N 2.999 118.686 115.700 -0.022 0.000 2.519 176 S HA 0.715 5.184 4.470 -0.000 0.000 0.309 176 S C -1.078 173.671 174.600 0.248 0.000 1.100 176 S CA -0.393 57.869 58.200 0.103 0.000 1.059 176 S CB 1.170 64.448 63.200 0.130 0.000 1.008 176 S HN 0.776 nan 8.310 nan 0.000 0.478 177 T N 4.992 119.641 114.554 0.158 0.000 2.809 177 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 177 T C -0.992 173.617 174.700 -0.151 0.000 0.992 177 T CA -0.438 61.672 62.100 0.017 0.000 0.957 177 T CB 1.092 69.931 68.868 -0.048 0.000 0.942 177 T HN 0.503 nan 8.240 nan 0.000 0.439 178 L N 4.159 125.082 121.223 -0.501 0.000 2.264 178 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 178 L C -0.227 176.414 176.870 -0.382 0.000 1.039 178 L CA 0.115 54.568 54.840 -0.645 0.000 0.829 178 L CB 0.560 41.819 42.059 -1.332 0.000 1.211 178 L HN 0.566 nan 8.230 nan 0.000 0.427 179 T N 6.574 120.991 114.554 -0.228 0.000 2.767 179 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 179 T C -0.001 174.634 174.700 -0.108 0.000 0.963 179 T CA -0.230 61.775 62.100 -0.159 0.000 1.019 179 T CB 0.653 69.455 68.868 -0.110 0.000 0.923 179 T HN 0.464 nan 8.240 nan 0.000 0.468 180 L N 1.933 123.106 121.223 -0.083 0.000 2.256 180 L HA 0.643 4.983 4.340 -0.000 0.000 0.261 180 L C 0.979 177.849 176.870 -0.000 0.000 1.022 180 L CA -1.352 53.485 54.840 -0.006 0.000 0.828 180 L CB 1.817 43.927 42.059 0.085 0.000 1.374 180 L HN 0.628 nan 8.230 nan 0.000 0.436 181 T N -3.201 111.376 114.554 0.038 0.000 2.868 181 T HA 0.129 4.479 4.350 -0.000 0.000 0.292 181 T C 0.828 175.574 174.700 0.076 0.000 1.028 181 T CA -0.498 61.623 62.100 0.036 0.000 1.059 181 T CB 1.338 70.228 68.868 0.036 0.000 0.991 181 T HN 0.699 nan 8.240 nan 0.000 0.531 182 K N 0.659 121.093 120.400 0.056 0.000 2.074 182 K HA -0.245 4.074 4.320 -0.000 0.000 0.209 182 K C 1.804 178.483 176.600 0.131 0.000 1.048 182 K CA 2.273 58.621 56.287 0.101 0.000 0.926 182 K CB -0.472 32.062 32.500 0.058 0.000 0.713 182 K HN 0.853 nan 8.250 nan 0.000 0.444 183 D N 0.084 120.531 120.400 0.077 0.000 2.084 183 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 183 D C 1.919 178.253 176.300 0.056 0.000 0.990 183 D CA 1.638 55.669 54.000 0.051 0.000 0.826 183 D CB -0.023 40.794 40.800 0.028 0.000 0.971 183 D HN 0.284 nan 8.370 nan 0.000 0.453 184 E N -1.098 119.154 120.200 0.086 0.000 2.110 184 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 184 E C 1.890 178.611 176.600 0.202 0.000 0.988 184 E CA 0.977 57.444 56.400 0.112 0.000 0.804 184 E CB -0.614 29.167 29.700 0.135 0.000 0.745 184 E HN 0.532 nan 8.360 nan 0.000 0.458 185 Y N 1.291 121.665 120.300 0.123 0.000 2.165 185 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 185 Y C 1.629 177.653 175.900 0.206 0.000 1.155 185 Y CA 2.192 60.406 58.100 0.191 0.000 1.164 185 Y CB -0.100 38.387 38.460 0.044 0.000 0.978 185 Y HN 0.120 nan 8.280 nan 0.000 0.513 186 E N -0.585 119.603 120.200 -0.019 0.000 2.481 186 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 186 E C 1.970 178.466 176.600 -0.173 0.000 1.047 186 E CA 0.021 56.342 56.400 -0.133 0.000 0.867 186 E CB 0.024 29.715 29.700 -0.015 0.000 0.858 186 E HN 0.437 nan 8.360 nan 0.000 0.513 187 R N -0.299 120.044 120.500 -0.262 0.000 2.235 187 R HA 0.002 4.342 4.340 -0.000 0.000 0.213 187 R C 0.088 176.014 176.300 -0.622 0.000 1.059 187 R CA 0.744 56.552 56.100 -0.487 0.000 0.997 187 R CB 0.072 29.983 30.300 -0.648 0.000 0.884 187 R HN 0.237 nan 8.270 nan 0.000 0.462 188 H N -2.451 116.560 119.070 -0.099 0.000 2.834 188 H HA 0.288 4.844 4.556 -0.000 0.000 0.369 188 H C -0.081 175.158 175.328 -0.149 0.000 1.174 188 H CA -0.962 54.981 56.048 -0.175 0.000 1.165 188 H CB 1.743 31.303 29.762 -0.337 0.000 1.820 188 H HN -0.117 nan 8.280 nan 0.000 0.558 189 N N -0.632 118.036 118.700 -0.053 0.000 2.646 189 N HA 0.014 4.754 4.740 -0.000 0.000 0.214 189 N C -0.130 175.324 175.510 -0.094 0.000 1.042 189 N CA 0.040 53.066 53.050 -0.039 0.000 0.925 189 N CB 0.644 39.109 38.487 -0.037 0.000 1.383 189 N HN 0.294 nan 8.380 nan 0.000 0.439 190 S N 0.139 115.698 115.700 -0.235 0.000 2.410 190 S HA 0.341 4.811 4.470 -0.000 0.000 0.304 190 S C -1.490 172.821 174.600 -0.481 0.000 1.095 190 S CA -0.517 57.515 58.200 -0.280 0.000 1.089 190 S CB -0.365 62.721 63.200 -0.189 0.000 0.968 190 S HN 0.164 nan 8.310 nan 0.000 0.480 191 Y N 2.805 122.813 120.300 -0.486 0.000 2.335 191 Y HA 0.503 5.053 4.550 -0.000 0.000 0.338 191 Y C 0.757 176.546 175.900 -0.185 0.000 0.977 191 Y CA -0.576 57.321 58.100 -0.339 0.000 1.114 191 Y CB 2.085 40.285 38.460 -0.433 0.000 1.182 191 Y HN 0.567 nan 8.280 nan 0.000 0.463 192 T N 2.668 117.300 114.554 0.131 0.000 2.912 192 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 192 T C -0.959 173.747 174.700 0.010 0.000 1.052 192 T CA -0.741 61.399 62.100 0.067 0.000 0.996 192 T CB 0.313 69.165 68.868 -0.026 0.000 1.070 192 T HN 0.803 nan 8.240 nan 0.000 0.465 193 c N 3.338 121.792 118.600 -0.244 0.000 2.329 193 c HA 0.779 5.349 4.570 -0.000 0.000 0.329 193 c C -0.009 173.887 174.090 -0.324 0.000 1.275 193 c CA -0.910 55.076 56.329 -0.571 0.000 1.726 193 c CB -0.105 41.740 42.510 -1.107 0.000 2.291 193 c HN 0.942 nan 8.230 nan 0.000 0.514 194 E N 1.492 121.525 120.200 -0.278 0.000 2.151 194 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 194 E C -0.478 176.013 176.600 -0.181 0.000 0.936 194 E CA -0.178 56.116 56.400 -0.177 0.000 0.777 194 E CB 1.942 31.573 29.700 -0.115 0.000 1.108 194 E HN 0.937 nan 8.360 nan 0.000 0.401 195 A N 3.125 125.854 122.820 -0.151 0.000 2.285 195 A HA 0.391 4.711 4.320 -0.000 0.000 0.310 195 A C -0.331 177.205 177.584 -0.081 0.000 1.266 195 A CA -0.632 51.319 52.037 -0.143 0.000 0.832 195 A CB 0.821 19.705 19.000 -0.193 0.000 1.163 195 A HN 0.467 nan 8.150 nan 0.000 0.499 196 T N 3.263 117.789 114.554 -0.047 0.000 2.767 196 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 196 T C -0.366 174.364 174.700 0.050 0.000 0.963 196 T CA 0.036 62.133 62.100 -0.004 0.000 1.019 196 T CB 0.351 69.213 68.868 -0.011 0.000 0.923 196 T HN 0.711 nan 8.240 nan 0.000 0.468 197 H N 1.688 120.724 119.070 -0.056 0.000 2.928 197 H HA 0.280 4.836 4.556 -0.000 0.000 0.371 197 H C 0.562 175.887 175.328 -0.006 0.000 1.186 197 H CA -0.797 55.228 56.048 -0.038 0.000 1.134 197 H CB 1.931 31.659 29.762 -0.058 0.000 1.824 197 H HN 0.640 nan 8.280 nan 0.000 0.554 198 K N 0.022 120.204 120.400 -0.363 0.000 2.486 198 K HA -0.043 4.277 4.320 -0.000 0.000 0.194 198 K C 1.123 177.710 176.600 -0.021 0.000 1.033 198 K CA 1.532 57.718 56.287 -0.168 0.000 1.004 198 K CB 0.032 32.410 32.500 -0.203 0.000 0.798 198 K HN 0.471 nan 8.250 nan 0.000 0.495 199 T N -2.473 112.154 114.554 0.121 0.000 2.995 199 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 199 T C 0.872 175.632 174.700 0.101 0.000 1.091 199 T CA 0.528 62.732 62.100 0.173 0.000 1.128 199 T CB -0.050 68.991 68.868 0.289 0.000 0.891 199 T HN 0.218 nan 8.240 nan 0.000 0.492 200 S N -0.019 115.730 115.700 0.082 0.000 2.537 200 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 200 S C 0.904 175.521 174.600 0.029 0.000 1.142 200 S CA -0.029 58.200 58.200 0.048 0.000 0.870 200 S CB 1.542 64.769 63.200 0.045 0.000 1.112 200 S HN 0.332 nan 8.310 nan 0.000 0.466 201 T N 0.705 115.269 114.554 0.016 0.000 2.985 201 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 201 T C 0.716 175.418 174.700 0.004 0.000 1.076 201 T CA 0.601 62.706 62.100 0.007 0.000 1.135 201 T CB -0.440 68.430 68.868 0.003 0.000 0.890 201 T HN 0.485 nan 8.240 nan 0.000 0.480 202 S N 4.305 120.008 115.700 0.005 0.000 2.481 202 S HA 0.376 4.846 4.470 -0.000 0.000 0.276 202 S C -2.308 172.290 174.600 -0.004 0.000 1.247 202 S CA -1.132 57.067 58.200 -0.001 0.000 1.053 202 S CB 0.643 63.843 63.200 -0.001 0.000 0.925 202 S HN 0.424 nan 8.310 nan 0.000 0.491 203 P HA 0.274 nan 4.420 nan 0.000 0.275 203 P C -0.574 176.704 177.300 -0.036 0.000 1.227 203 P CA -0.433 62.652 63.100 -0.026 0.000 0.781 203 P CB 0.449 32.128 31.700 -0.035 0.000 0.906 204 I N 2.210 122.750 120.570 -0.050 0.000 2.496 204 I HA 0.141 4.311 4.170 -0.000 0.000 0.285 204 I C 0.293 176.365 176.117 -0.074 0.000 1.080 204 I CA -0.237 61.028 61.300 -0.058 0.000 1.404 204 I CB 0.743 38.700 38.000 -0.072 0.000 1.403 204 I HN 0.030 nan 8.210 nan 0.000 0.539 205 V N 6.430 126.308 119.914 -0.061 0.000 2.483 205 V HA 0.413 4.533 4.120 -0.000 0.000 0.297 205 V C -0.229 175.833 176.094 -0.054 0.000 1.027 205 V CA -0.751 61.509 62.300 -0.065 0.000 0.855 205 V CB 1.714 33.507 31.823 -0.050 0.000 0.995 205 V HN 0.542 nan 8.190 nan 0.000 0.424 206 K N 2.146 122.507 120.400 -0.064 0.000 2.259 206 K HA 0.872 5.192 4.320 -0.000 0.000 0.252 206 K C -0.556 176.047 176.600 0.006 0.000 0.936 206 K CA -0.195 56.073 56.287 -0.032 0.000 0.810 206 K CB 2.127 34.600 32.500 -0.045 0.000 1.143 206 K HN 0.736 nan 8.250 nan 0.000 0.427 207 S N 1.098 116.829 115.700 0.052 0.000 2.651 207 S HA 0.817 5.287 4.470 -0.000 0.000 0.279 207 S C -1.723 173.006 174.600 0.215 0.000 1.148 207 S CA -0.799 57.449 58.200 0.081 0.000 0.837 207 S CB 0.798 64.003 63.200 0.008 0.000 1.138 207 S HN 0.480 nan 8.310 nan 0.000 0.478 208 F N -0.231 119.773 119.950 0.090 0.000 2.693 208 F HA 0.749 5.276 4.527 -0.000 0.000 0.309 208 F C -1.108 174.770 175.800 0.129 0.000 1.129 208 F CA -0.908 57.144 58.000 0.086 0.000 0.948 208 F CB 0.707 39.751 39.000 0.074 0.000 1.315 208 F HN 0.396 nan 8.300 nan 0.000 0.447 209 N N 0.000 118.827 118.700 0.212 0.000 1.763 209 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 209 N CA 0.000 53.120 53.050 0.117 0.000 0.885 209 N CB 0.000 38.529 38.487 0.070 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667