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 1brt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PFITVGQENS TSIDLYYEDH GTGQPVVLIH GFPLSGHSWE RQSAALLDAG DATA SEQUENCE YRVITYDRRG FGQSSQPTTG YDYDTFAADL NTVLETLDLQ DAVLVGFSTG DATA SEQUENCE TGEVARYVSS YGTARIAKVA FLASLEPFLL KTDDNPDGAA PQEFFDGIVA DATA SEQUENCE AVKADRYAFY TGFFNDFYNL DENLGTRISE EAVRNSWNTA ASGGFFAAAA DATA SEQUENCE APTTWYTDFR ADIPRIDVPA LILHGTGDRT LPIENTARVF HKALPSAEYV DATA SEQUENCE EVEGAPHGLL WTHAEEVNTA LLAFLAK 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 0.000 176.817 177.300 -0.805 0.000 1.155 1 P CA 0.000 62.693 63.100 -0.678 0.000 0.800 1 P CB 0.000 31.179 31.700 -0.869 0.000 0.726 2 F N 0.040 120.074 119.950 0.141 0.000 2.588 2 F HA 0.622 5.149 4.527 -0.000 0.000 0.310 2 F C -0.329 175.586 175.800 0.191 0.000 1.082 2 F CA -0.565 57.563 58.000 0.214 0.000 0.929 2 F CB 1.769 40.853 39.000 0.140 0.000 1.254 2 F HN 0.034 nan 8.300 nan 0.000 0.455 3 I N 1.658 122.376 120.570 0.248 0.000 2.406 3 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 3 I C -0.473 175.682 176.117 0.063 0.000 0.999 3 I CA -0.481 60.833 61.300 0.023 0.000 1.124 3 I CB 2.113 39.968 38.000 -0.241 0.000 1.289 3 I HN 0.515 nan 8.210 nan 0.000 0.441 4 T N 5.773 120.351 114.554 0.040 0.000 2.794 4 T HA 0.166 4.516 4.350 -0.000 0.000 0.296 4 T C 0.969 175.667 174.700 -0.004 0.000 0.949 4 T CA -0.394 61.723 62.100 0.029 0.000 1.101 4 T CB 1.087 69.966 68.868 0.019 0.000 0.905 4 T HN 0.555 nan 8.240 nan 0.000 0.516 5 V N 0.518 120.434 119.914 0.002 0.000 3.556 5 V HA 0.716 4.836 4.120 -0.000 0.000 0.287 5 V C 0.713 176.805 176.094 -0.003 0.000 1.422 5 V CA 0.536 62.830 62.300 -0.010 0.000 1.038 5 V CB -0.229 31.590 31.823 -0.006 0.000 0.850 5 V HN 0.992 nan 8.190 nan 0.000 0.437 6 G N -0.408 108.391 108.800 -0.002 0.000 2.340 6 G HA2 0.522 4.482 3.960 -0.000 0.000 0.299 6 G HA3 0.522 4.482 3.960 -0.000 0.000 0.299 6 G C -2.278 172.615 174.900 -0.012 0.000 1.291 6 G CA -0.546 44.549 45.100 -0.009 0.000 0.841 6 G HN 0.142 nan 8.290 nan 0.000 0.500 7 Q N -0.235 119.553 119.800 -0.020 0.000 2.389 7 Q HA 0.535 4.875 4.340 -0.000 0.000 0.277 7 Q C -1.423 174.557 176.000 -0.033 0.000 1.082 7 Q CA -0.683 55.106 55.803 -0.023 0.000 0.810 7 Q CB 3.015 31.741 28.738 -0.020 0.000 1.374 7 Q HN 0.717 nan 8.270 nan 0.000 0.422 8 E N 2.661 122.839 120.200 -0.035 0.000 2.316 8 E HA 0.267 4.617 4.350 -0.000 0.000 0.254 8 E C -0.506 176.071 176.600 -0.038 0.000 0.902 8 E CA -0.196 56.176 56.400 -0.046 0.000 0.801 8 E CB 0.546 30.212 29.700 -0.057 0.000 1.270 8 E HN 0.600 nan 8.360 nan 0.000 0.414 9 N N 1.414 120.093 118.700 -0.035 0.000 1.222 9 N HA -0.323 4.417 4.740 -0.000 0.000 0.134 9 N C 0.892 176.388 175.510 -0.022 0.000 0.787 9 N CA 2.238 55.271 53.050 -0.028 0.000 0.929 9 N CB -1.501 36.969 38.487 -0.028 0.000 1.170 9 N HN 0.587 nan 8.380 nan 0.000 0.541 10 S N -0.591 115.097 115.700 -0.019 0.000 2.603 10 S HA 0.148 4.618 4.470 -0.000 0.000 0.220 10 S C 0.743 175.331 174.600 -0.019 0.000 0.967 10 S CA 1.073 59.263 58.200 -0.017 0.000 0.920 10 S CB -0.621 62.571 63.200 -0.013 0.000 0.773 10 S HN 0.889 nan 8.310 nan 0.000 0.529 11 T N 0.333 114.874 114.554 -0.023 0.000 2.940 11 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 11 T C -0.139 174.545 174.700 -0.027 0.000 1.033 11 T CA -0.473 61.611 62.100 -0.026 0.000 1.033 11 T CB 1.693 70.545 68.868 -0.027 0.000 1.079 11 T HN 0.282 nan 8.240 nan 0.000 0.496 12 S N 1.342 117.024 115.700 -0.031 0.000 2.610 12 S HA 0.605 5.075 4.470 -0.000 0.000 0.273 12 S C -0.081 174.506 174.600 -0.022 0.000 1.274 12 S CA -1.039 57.145 58.200 -0.026 0.000 1.023 12 S CB 0.091 63.276 63.200 -0.026 0.000 0.962 12 S HN 0.713 nan 8.310 nan 0.000 0.523 13 I N 2.296 122.862 120.570 -0.008 0.000 2.291 13 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 13 I C -0.732 175.410 176.117 0.041 0.000 1.050 13 I CA -0.380 60.927 61.300 0.012 0.000 1.245 13 I CB 0.625 38.630 38.000 0.007 0.000 1.405 13 I HN 0.536 nan 8.210 nan 0.000 0.478 14 D N 7.382 127.822 120.400 0.067 0.000 2.375 14 D HA 0.514 5.154 4.640 -0.000 0.000 0.247 14 D C -0.433 176.047 176.300 0.302 0.000 1.061 14 D CA -0.283 53.805 54.000 0.147 0.000 0.834 14 D CB 2.513 43.330 40.800 0.028 0.000 1.247 14 D HN 0.267 nan 8.370 nan 0.000 0.489 15 L N 2.241 123.659 121.223 0.325 0.000 2.295 15 L HA 0.330 4.670 4.340 -0.000 0.000 0.285 15 L C -0.168 176.970 176.870 0.447 0.000 1.035 15 L CA -1.110 53.954 54.840 0.373 0.000 0.806 15 L CB 0.801 42.998 42.059 0.231 0.000 1.214 15 L HN 0.352 nan 8.230 nan 0.000 0.426 16 Y N 4.670 125.150 120.300 0.299 0.000 2.425 16 Y HA 0.288 4.838 4.550 -0.000 0.000 0.331 16 Y C -0.486 175.485 175.900 0.119 0.000 1.157 16 Y CA -0.175 57.885 58.100 -0.066 0.000 1.372 16 Y CB 0.382 38.797 38.460 -0.076 0.000 1.253 16 Y HN 0.436 nan 8.280 nan 0.000 0.536 17 Y N 1.810 121.564 120.300 -0.909 0.000 2.655 17 Y HA 0.752 5.302 4.550 -0.000 0.000 0.336 17 Y C -1.711 173.755 175.900 -0.723 0.000 1.154 17 Y CA -1.652 56.137 58.100 -0.517 0.000 1.055 17 Y CB 1.273 39.597 38.460 -0.227 0.000 1.295 17 Y HN 0.597 nan 8.280 nan 0.000 0.465 18 E N 0.497 120.409 120.200 -0.481 0.000 2.367 18 E HA 0.360 4.709 4.350 -0.000 0.000 0.273 18 E C -2.089 174.224 176.600 -0.478 0.000 0.903 18 E CA -1.059 54.956 56.400 -0.642 0.000 0.764 18 E CB 2.469 31.945 29.700 -0.374 0.000 1.252 18 E HN 0.611 nan 8.360 nan 0.000 0.446 19 D N 1.317 121.316 120.400 -0.669 0.000 2.479 19 D HA 0.218 4.858 4.640 -0.000 0.000 0.246 19 D C -1.500 174.584 176.300 -0.360 0.000 1.336 19 D CA -0.348 53.454 54.000 -0.330 0.000 0.967 19 D CB 0.421 41.168 40.800 -0.089 0.000 1.275 19 D HN 0.383 nan 8.370 nan 0.000 0.577 20 H N 1.464 120.538 119.070 0.007 0.000 2.747 20 H HA 0.702 5.258 4.556 -0.000 0.000 0.371 20 H C 0.953 176.289 175.328 0.014 0.000 1.161 20 H CA 0.110 56.162 56.048 0.005 0.000 1.167 20 H CB 1.910 31.680 29.762 0.012 0.000 1.732 20 H HN 0.698 nan 8.280 nan 0.000 0.544 21 G N 0.681 109.571 108.800 0.149 0.000 2.760 21 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.246 21 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.246 21 G C -0.971 173.959 174.900 0.050 0.000 1.359 21 G CA -0.335 44.814 45.100 0.082 0.000 0.861 21 G HN 0.716 nan 8.290 nan 0.000 0.541 22 T N 0.593 115.161 114.554 0.025 0.000 2.928 22 T HA 0.894 5.244 4.350 -0.000 0.000 0.296 22 T C 0.604 175.290 174.700 -0.023 0.000 1.000 22 T CA 0.883 62.984 62.100 0.002 0.000 0.989 22 T CB 1.336 70.199 68.868 -0.008 0.000 1.005 22 T HN 2.559 nan 8.240 nan 0.000 0.442 23 G N 1.769 110.556 108.800 -0.022 0.000 2.320 23 G HA2 0.176 4.136 3.960 -0.000 0.000 0.274 23 G HA3 0.176 4.136 3.960 -0.000 0.000 0.274 23 G C -1.295 173.606 174.900 0.002 0.000 1.324 23 G CA -1.037 44.030 45.100 -0.055 0.000 0.957 23 G HN 0.797 nan 8.290 nan 0.000 0.481 24 Q N 1.123 120.933 119.800 0.017 0.000 2.330 24 Q HA 0.392 4.732 4.340 -0.000 0.000 0.279 24 Q C -2.004 174.080 176.000 0.141 0.000 1.024 24 Q CA -1.026 54.833 55.803 0.094 0.000 0.900 24 Q CB 0.796 29.631 28.738 0.161 0.000 1.221 24 Q HN 0.319 nan 8.270 nan 0.000 0.396 25 P HA 0.075 nan 4.420 nan 0.000 0.281 25 P C -1.253 176.054 177.300 0.011 0.000 1.252 25 P CA -0.111 63.013 63.100 0.041 0.000 0.778 25 P CB 1.006 32.710 31.700 0.007 0.000 0.895 26 V N 4.786 124.688 119.914 -0.019 0.000 2.407 26 V HA 0.221 4.341 4.120 -0.000 0.000 0.291 26 V C 0.144 176.158 176.094 -0.132 0.000 1.018 26 V CA -0.736 61.501 62.300 -0.105 0.000 0.842 26 V CB 2.084 33.800 31.823 -0.178 0.000 0.996 26 V HN 0.242 nan 8.190 nan 0.000 0.426 27 V N 6.769 126.596 119.914 -0.144 0.000 2.370 27 V HA 0.458 4.578 4.120 -0.000 0.000 0.279 27 V C -0.110 175.833 176.094 -0.252 0.000 1.029 27 V CA -0.419 61.797 62.300 -0.139 0.000 0.870 27 V CB 1.513 33.291 31.823 -0.076 0.000 0.984 27 V HN 0.635 nan 8.190 nan 0.000 0.451 28 L N 6.611 127.597 121.223 -0.396 0.000 2.272 28 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 28 L C -0.586 176.030 176.870 -0.423 0.000 1.032 28 L CA -0.301 54.045 54.840 -0.824 0.000 0.810 28 L CB 1.428 42.464 42.059 -1.706 0.000 1.205 28 L HN 0.483 nan 8.230 nan 0.000 0.422 29 I N 2.662 123.194 120.570 -0.064 0.000 2.382 29 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 29 I C 0.199 176.576 176.117 0.434 0.000 1.007 29 I CA -0.679 60.652 61.300 0.052 0.000 1.142 29 I CB 1.242 39.225 38.000 -0.029 0.000 1.289 29 I HN 0.652 nan 8.210 nan 0.000 0.453 30 H N 4.646 123.963 119.070 0.412 0.000 2.548 30 H HA 0.774 5.330 4.556 -0.000 0.000 0.366 30 H C 0.281 175.690 175.328 0.134 0.000 1.433 30 H CA -0.362 55.875 56.048 0.314 0.000 1.443 30 H CB 0.614 30.467 29.762 0.152 0.000 1.594 30 H HN 0.545 nan 8.280 nan 0.000 0.608 31 G N -1.047 107.890 108.800 0.229 0.000 3.108 31 G HA2 0.356 4.316 3.960 -0.000 0.000 0.268 31 G HA3 0.356 4.316 3.960 -0.000 0.000 0.268 31 G C -1.453 173.526 174.900 0.132 0.000 1.361 31 G CA -1.089 44.044 45.100 0.055 0.000 1.047 31 G HN 0.637 nan 8.290 nan 0.000 0.540 32 F N 1.571 121.478 119.950 -0.071 0.000 2.471 32 F HA 0.489 5.016 4.527 -0.000 0.000 0.353 32 F C -1.544 174.299 175.800 0.071 0.000 1.113 32 F CA -1.717 56.222 58.000 -0.102 0.000 1.262 32 F CB 1.768 40.882 39.000 0.191 0.000 1.146 32 F HN 0.122 nan 8.300 nan 0.000 0.578 33 P HA 0.241 nan 4.420 nan 0.000 0.253 33 P C -0.657 176.467 177.300 -0.293 0.000 1.872 33 P CA 0.206 62.841 63.100 -0.775 0.000 1.148 33 P CB 0.301 31.206 31.700 -1.326 0.000 1.753 34 L N -0.333 120.787 121.223 -0.172 0.000 2.884 34 L HA 0.668 5.008 4.340 -0.000 0.000 0.199 34 L C 1.033 177.631 176.870 -0.452 0.000 1.828 34 L CA -0.516 54.222 54.840 -0.171 0.000 2.124 34 L CB 0.110 42.138 42.059 -0.052 0.000 2.736 34 L HN 0.096 nan 8.230 nan 0.000 0.592 35 S N -2.305 113.010 115.700 -0.641 0.000 2.672 35 S HA 0.344 4.814 4.470 -0.000 0.000 0.271 35 S C 0.304 174.631 174.600 -0.456 0.000 1.171 35 S CA -0.172 57.522 58.200 -0.844 0.000 0.817 35 S CB 0.832 63.824 63.200 -0.347 0.000 1.150 35 S HN 0.649 nan 8.310 nan 0.000 0.478 36 G N -0.514 108.191 108.800 -0.159 0.000 2.471 36 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.219 36 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.219 36 G C 0.911 176.005 174.900 0.323 0.000 1.125 36 G CA 0.716 45.960 45.100 0.241 0.000 0.775 36 G HN 0.893 nan 8.290 nan 0.000 0.548 37 H N 0.355 119.513 119.070 0.147 0.000 2.524 37 H HA -0.027 4.529 4.556 -0.000 0.000 0.282 37 H C 2.704 178.102 175.328 0.117 0.000 1.016 37 H CA 0.624 56.756 56.048 0.138 0.000 1.270 37 H CB 0.374 30.175 29.762 0.065 0.000 1.394 37 H HN 0.526 nan 8.280 nan 0.000 0.568 38 S N -0.191 115.598 115.700 0.148 0.000 2.507 38 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 38 S C 1.163 175.764 174.600 0.001 0.000 0.988 38 S CA 0.428 58.643 58.200 0.025 0.000 0.944 38 S CB -0.385 62.756 63.200 -0.099 0.000 0.762 38 S HN 0.473 nan 8.310 nan 0.000 0.526 39 W N 2.881 124.244 121.300 0.106 0.000 3.405 39 W HA 0.250 4.910 4.660 -0.000 0.000 0.300 39 W C 1.974 178.543 176.519 0.083 0.000 1.286 39 W CA -0.194 57.189 57.345 0.064 0.000 1.762 39 W CB -0.066 29.433 29.460 0.065 0.000 1.087 39 W HN 0.578 nan 8.180 nan 0.000 0.703 40 E N 0.569 120.955 120.200 0.310 0.000 2.130 40 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 40 E C 1.755 178.437 176.600 0.137 0.000 0.998 40 E CA 1.150 57.680 56.400 0.217 0.000 0.806 40 E CB -0.471 29.343 29.700 0.191 0.000 0.738 40 E HN 0.366 nan 8.360 nan 0.000 0.459 41 R N 0.190 120.746 120.500 0.094 0.000 2.115 41 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 41 R C 2.248 178.563 176.300 0.024 0.000 1.100 41 R CA 1.482 57.558 56.100 -0.039 0.000 0.980 41 R CB -0.046 30.133 30.300 -0.202 0.000 0.875 41 R HN 0.192 nan 8.270 nan 0.000 0.445 42 Q N -0.194 119.676 119.800 0.118 0.000 2.096 42 Q HA 0.036 4.376 4.340 -0.000 0.000 0.197 42 Q C 2.111 178.172 176.000 0.101 0.000 0.964 42 Q CA 1.367 57.248 55.803 0.132 0.000 0.838 42 Q CB 0.063 28.974 28.738 0.288 0.000 0.906 42 Q HN 0.101 nan 8.270 nan 0.000 0.444 43 S N 0.705 116.487 115.700 0.137 0.000 2.370 43 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 43 S C 1.984 176.622 174.600 0.064 0.000 1.033 43 S CA 1.094 59.351 58.200 0.096 0.000 1.011 43 S CB -0.486 62.800 63.200 0.144 0.000 0.852 43 S HN 0.523 nan 8.310 nan 0.000 0.457 44 A N 1.437 124.286 122.820 0.047 0.000 1.933 44 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 44 A C 2.337 179.933 177.584 0.020 0.000 1.175 44 A CA 1.702 53.748 52.037 0.016 0.000 0.628 44 A CB -0.984 18.012 19.000 -0.006 0.000 0.814 44 A HN 0.526 nan 8.150 nan 0.000 0.444 45 A N -0.481 122.353 122.820 0.023 0.000 1.929 45 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 45 A C 2.121 179.744 177.584 0.063 0.000 1.176 45 A CA 1.285 53.339 52.037 0.029 0.000 0.628 45 A CB -0.488 18.523 19.000 0.018 0.000 0.816 45 A HN 0.456 nan 8.150 nan 0.000 0.444 46 L N -0.687 120.579 121.223 0.072 0.000 2.109 46 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 46 L C 2.432 179.412 176.870 0.185 0.000 1.086 46 L CA 0.716 55.638 54.840 0.136 0.000 0.760 46 L CB -0.444 41.640 42.059 0.040 0.000 0.910 46 L HN 0.350 nan 8.230 nan 0.000 0.437 47 L N -0.550 120.735 121.223 0.103 0.000 2.093 47 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 47 L C 2.045 178.943 176.870 0.047 0.000 1.085 47 L CA 0.952 55.837 54.840 0.076 0.000 0.755 47 L CB -0.497 41.586 42.059 0.040 0.000 0.904 47 L HN 0.242 nan 8.230 nan 0.000 0.435 48 D N 0.124 120.548 120.400 0.041 0.000 2.224 48 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 48 D C 2.029 178.343 176.300 0.022 0.000 0.965 48 D CA 1.210 55.222 54.000 0.019 0.000 0.852 48 D CB 0.124 40.932 40.800 0.013 0.000 0.947 48 D HN 0.275 nan 8.370 nan 0.000 0.494 49 A N -0.471 122.386 122.820 0.063 0.000 2.238 49 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 49 A C 1.594 179.126 177.584 -0.087 0.000 1.177 49 A CA 0.972 53.041 52.037 0.054 0.000 0.804 49 A CB -0.080 19.043 19.000 0.205 0.000 0.823 49 A HN 0.226 nan 8.150 nan 0.000 0.482 50 G N -2.337 106.405 108.800 -0.096 0.000 2.131 50 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 50 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 50 G C -0.242 174.434 174.900 -0.373 0.000 1.000 50 G CA 0.041 45.004 45.100 -0.229 0.000 0.680 50 G HN 0.379 nan 8.290 nan 0.000 0.514 51 Y N -0.540 119.754 120.300 -0.009 0.000 2.496 51 Y HA 0.716 5.266 4.550 -0.000 0.000 0.331 51 Y C 0.860 176.758 175.900 -0.002 0.000 1.140 51 Y CA -1.060 57.033 58.100 -0.012 0.000 1.166 51 Y CB 1.045 39.493 38.460 -0.020 0.000 1.249 51 Y HN 0.187 nan 8.280 nan 0.000 0.479 52 R N 1.270 121.864 120.500 0.157 0.000 2.254 52 R HA 0.613 4.953 4.340 -0.000 0.000 0.318 52 R C -1.913 174.441 176.300 0.090 0.000 1.031 52 R CA -0.381 55.777 56.100 0.098 0.000 0.905 52 R CB 0.574 30.910 30.300 0.060 0.000 1.050 52 R HN 0.556 nan 8.270 nan 0.000 0.456 53 V N 7.094 127.059 119.914 0.084 0.000 2.357 53 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 53 V C -0.218 175.887 176.094 0.019 0.000 1.018 53 V CA -0.659 61.667 62.300 0.044 0.000 0.841 53 V CB 1.429 33.299 31.823 0.078 0.000 0.991 53 V HN 0.688 nan 8.190 nan 0.000 0.437 54 I N 4.872 125.432 120.570 -0.017 0.000 2.378 54 I HA 0.595 4.765 4.170 -0.000 0.000 0.291 54 I C 0.330 176.453 176.117 0.010 0.000 0.992 54 I CA 0.099 61.404 61.300 0.010 0.000 1.154 54 I CB 2.282 40.297 38.000 0.025 0.000 1.315 54 I HN 0.761 nan 8.210 nan 0.000 0.448 55 T N 2.854 117.448 114.554 0.068 0.000 2.893 55 T HA 0.781 5.131 4.350 -0.000 0.000 0.291 55 T C -0.854 173.991 174.700 0.241 0.000 1.028 55 T CA -0.767 61.391 62.100 0.096 0.000 0.995 55 T CB 1.675 70.624 68.868 0.136 0.000 1.051 55 T HN 0.484 nan 8.240 nan 0.000 0.470 56 Y N -1.144 119.249 120.300 0.156 0.000 2.615 56 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 56 Y C -1.607 174.480 175.900 0.312 0.000 1.089 56 Y CA -1.433 56.780 58.100 0.188 0.000 1.049 56 Y CB 0.991 39.524 38.460 0.121 0.000 1.296 56 Y HN 0.436 nan 8.280 nan 0.000 0.470 57 D N 2.107 122.783 120.400 0.461 0.000 2.232 57 D HA 0.355 4.995 4.640 -0.000 0.000 0.242 57 D C -0.393 176.244 176.300 0.563 0.000 1.093 57 D CA -0.432 53.839 54.000 0.450 0.000 0.845 57 D CB 1.296 42.296 40.800 0.334 0.000 1.124 57 D HN 0.526 nan 8.370 nan 0.000 0.467 58 R N 0.911 121.761 120.500 0.582 0.000 2.738 58 R HA 0.178 4.518 4.340 -0.000 0.000 0.268 58 R C 0.612 177.199 176.300 0.479 0.000 1.062 58 R CA -0.510 55.819 56.100 0.382 0.000 1.158 58 R CB 0.593 30.889 30.300 -0.007 0.000 1.046 58 R HN 0.423 nan 8.270 nan 0.000 0.493 59 R N 0.381 121.093 120.500 0.354 0.000 2.538 59 R HA 0.098 4.438 4.340 -0.000 0.000 0.282 59 R C 0.551 177.051 176.300 0.333 0.000 1.009 59 R CA 0.625 56.908 56.100 0.305 0.000 1.063 59 R CB 0.046 30.469 30.300 0.206 0.000 0.945 59 R HN 0.835 nan 8.270 nan 0.000 0.414 60 G N 1.419 110.314 108.800 0.158 0.000 2.176 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 60 G C -0.379 174.169 174.900 -0.588 0.000 0.979 60 G CA 0.134 45.138 45.100 -0.159 0.000 0.641 60 G HN 0.548 nan 8.290 nan 0.000 0.530 61 F N -0.268 119.787 119.950 0.175 0.000 2.603 61 F HA 0.658 5.184 4.527 -0.000 0.000 0.317 61 F C 1.251 177.087 175.800 0.061 0.000 1.066 61 F CA 0.342 58.404 58.000 0.104 0.000 0.941 61 F CB 1.476 40.598 39.000 0.203 0.000 1.291 61 F HN 0.925 nan 8.300 nan 0.000 0.472 62 G N 1.510 110.396 108.800 0.145 0.000 2.583 62 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.292 62 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.292 62 G C 0.424 175.327 174.900 0.005 0.000 1.203 62 G CA 0.465 45.568 45.100 0.006 0.000 0.987 62 G HN 0.662 nan 8.290 nan 0.000 0.554 63 Q N 0.487 120.271 119.800 -0.027 0.000 2.280 63 Q HA 0.383 4.723 4.340 -0.000 0.000 0.201 63 Q C 0.980 177.137 176.000 0.261 0.000 0.890 63 Q CA 0.236 56.047 55.803 0.014 0.000 0.947 63 Q CB 0.473 29.021 28.738 -0.317 0.000 1.081 63 Q HN 0.380 nan 8.270 nan 0.000 0.502 64 S N 0.346 116.214 115.700 0.280 0.000 2.645 64 S HA 0.215 4.685 4.470 -0.000 0.000 0.266 64 S C 0.337 175.064 174.600 0.213 0.000 1.258 64 S CA -0.546 57.859 58.200 0.342 0.000 0.990 64 S CB 1.232 64.636 63.200 0.341 0.000 0.967 64 S HN 0.152 nan 8.310 nan 0.000 0.556 65 S N 1.200 117.007 115.700 0.179 0.000 2.572 65 S HA 0.052 4.522 4.470 -0.000 0.000 0.267 65 S C 0.150 174.799 174.600 0.083 0.000 1.361 65 S CA -0.116 58.139 58.200 0.091 0.000 1.009 65 S CB 0.104 63.339 63.200 0.057 0.000 0.888 65 S HN 0.596 nan 8.310 nan 0.000 0.553 66 Q N 1.550 121.376 119.800 0.044 0.000 2.851 66 Q HA 0.264 4.604 4.340 -0.000 0.000 0.331 66 Q C -2.289 173.716 176.000 0.007 0.000 0.979 66 Q CA -1.500 54.318 55.803 0.026 0.000 0.955 66 Q CB 0.829 29.564 28.738 -0.004 0.000 1.298 66 Q HN 0.475 nan 8.270 nan 0.000 0.432 67 P HA 0.056 nan 4.420 nan 0.000 0.275 67 P C 0.389 177.651 177.300 -0.064 0.000 1.266 67 P CA -0.096 62.980 63.100 -0.041 0.000 0.793 67 P CB 0.963 32.628 31.700 -0.057 0.000 1.074 68 T N -4.204 110.175 114.554 -0.291 0.000 3.214 68 T HA 0.241 4.591 4.350 -0.000 0.000 0.264 68 T C 0.411 174.845 174.700 -0.445 0.000 1.012 68 T CA -0.263 61.347 62.100 -0.816 0.000 0.901 68 T CB -1.084 67.010 68.868 -1.291 0.000 1.070 68 T HN 0.610 nan 8.240 nan 0.000 0.561 69 T N -2.982 111.477 114.554 -0.159 0.000 2.906 69 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 69 T C 0.791 175.320 174.700 -0.285 0.000 1.075 69 T CA -0.244 61.777 62.100 -0.131 0.000 1.005 69 T CB 1.370 70.157 68.868 -0.134 0.000 1.136 69 T HN 0.850 nan 8.240 nan 0.000 0.498 70 G N 0.364 109.026 108.800 -0.230 0.000 2.149 70 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 70 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 70 G C -0.392 174.171 174.900 -0.560 0.000 1.018 70 G CA -0.209 44.690 45.100 -0.337 0.000 0.728 70 G HN 0.838 nan 8.290 nan 0.000 0.508 71 Y N 1.614 121.844 120.300 -0.116 0.000 2.802 71 Y HA 0.491 5.041 4.550 -0.000 0.000 0.330 71 Y C 0.588 176.205 175.900 -0.470 0.000 1.193 71 Y CA -0.409 57.551 58.100 -0.232 0.000 1.427 71 Y CB 0.411 38.891 38.460 0.033 0.000 1.357 71 Y HN 0.532 nan 8.280 nan 0.000 0.501 72 D N -2.254 117.652 120.400 -0.824 0.000 2.623 72 D HA 0.153 4.793 4.640 -0.000 0.000 0.241 72 D C -0.415 175.405 176.300 -0.800 0.000 1.241 72 D CA -0.784 52.854 54.000 -0.602 0.000 0.788 72 D CB 0.456 41.089 40.800 -0.279 0.000 1.413 72 D HN 0.030 nan 8.370 nan 0.000 0.429 73 Y N 0.288 120.460 120.300 -0.214 0.000 2.421 73 Y HA -0.045 4.505 4.550 -0.000 0.000 0.292 73 Y C 1.541 177.494 175.900 0.087 0.000 1.136 73 Y CA 1.054 59.189 58.100 0.059 0.000 1.255 73 Y CB -0.163 38.491 38.460 0.324 0.000 0.991 73 Y HN 0.479 nan 8.280 nan 0.000 0.552 74 D N -0.907 119.565 120.400 0.120 0.000 2.117 74 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 74 D C 1.860 178.230 176.300 0.117 0.000 0.982 74 D CA 1.833 55.912 54.000 0.131 0.000 0.828 74 D CB -0.164 40.665 40.800 0.049 0.000 0.967 74 D HN 0.307 nan 8.370 nan 0.000 0.464 75 T N 0.978 115.510 114.554 -0.037 0.000 2.821 75 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 75 T C 1.730 176.522 174.700 0.152 0.000 1.046 75 T CA 0.556 62.648 62.100 -0.015 0.000 1.139 75 T CB -0.241 68.525 68.868 -0.170 0.000 0.871 75 T HN 0.037 nan 8.240 nan 0.000 0.454 76 F N 1.854 121.879 119.950 0.124 0.000 2.171 76 F HA 0.097 4.624 4.527 -0.000 0.000 0.300 76 F C 2.650 178.591 175.800 0.235 0.000 1.090 76 F CA 0.023 58.131 58.000 0.180 0.000 1.293 76 F CB -1.405 37.722 39.000 0.212 0.000 1.013 76 F HN 0.166 nan 8.300 nan 0.000 0.486 77 A N -0.121 122.979 122.820 0.466 0.000 1.969 77 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 77 A C 2.463 180.237 177.584 0.317 0.000 1.169 77 A CA 1.434 53.734 52.037 0.439 0.000 0.635 77 A CB -1.090 18.220 19.000 0.516 0.000 0.810 77 A HN 0.261 nan 8.150 nan 0.000 0.445 78 A N 0.179 123.166 122.820 0.278 0.000 1.933 78 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 78 A C 1.737 179.349 177.584 0.047 0.000 1.175 78 A CA 1.876 54.008 52.037 0.158 0.000 0.628 78 A CB -0.512 18.596 19.000 0.181 0.000 0.814 78 A HN 0.439 nan 8.150 nan 0.000 0.444 79 D N -0.447 120.013 120.400 0.100 0.000 2.117 79 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 79 D C 1.842 178.078 176.300 -0.107 0.000 0.987 79 D CA 1.248 55.262 54.000 0.023 0.000 0.829 79 D CB -0.421 40.455 40.800 0.128 0.000 0.961 79 D HN 0.352 nan 8.370 nan 0.000 0.460 80 L N 1.264 122.470 121.223 -0.027 0.000 2.046 80 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 80 L C 1.714 178.421 176.870 -0.271 0.000 1.077 80 L CA 1.705 56.444 54.840 -0.169 0.000 0.747 80 L CB -0.963 41.079 42.059 -0.028 0.000 0.896 80 L HN -0.081 nan 8.230 nan 0.000 0.432 81 N N -1.312 117.264 118.700 -0.206 0.000 2.149 81 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 81 N C 1.649 177.038 175.510 -0.202 0.000 1.019 81 N CA 2.062 54.967 53.050 -0.240 0.000 0.857 81 N CB -0.260 37.870 38.487 -0.596 0.000 0.997 81 N HN 0.450 nan 8.380 nan 0.000 0.426 82 T N -0.606 113.841 114.554 -0.178 0.000 2.821 82 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 82 T C 1.916 176.484 174.700 -0.220 0.000 1.046 82 T CA 1.139 63.145 62.100 -0.156 0.000 1.139 82 T CB -0.327 68.469 68.868 -0.120 0.000 0.871 82 T HN 0.030 nan 8.240 nan 0.000 0.454 83 V N 1.560 121.287 119.914 -0.311 0.000 2.295 83 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 83 V C 2.458 178.370 176.094 -0.303 0.000 1.049 83 V CA 1.511 63.574 62.300 -0.396 0.000 1.024 83 V CB -0.625 30.846 31.823 -0.586 0.000 0.648 83 V HN 0.447 nan 8.190 nan 0.000 0.447 84 L N -0.536 120.530 121.223 -0.261 0.000 2.093 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 84 L C 2.678 179.470 176.870 -0.129 0.000 1.085 84 L CA 1.302 56.026 54.840 -0.192 0.000 0.755 84 L CB -0.623 41.314 42.059 -0.203 0.000 0.904 84 L HN 0.357 nan 8.230 nan 0.000 0.435 85 E N -0.342 119.789 120.200 -0.114 0.000 2.107 85 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 85 E C 2.152 178.702 176.600 -0.083 0.000 0.982 85 E CA 1.512 57.869 56.400 -0.072 0.000 0.809 85 E CB -0.200 29.468 29.700 -0.053 0.000 0.756 85 E HN 0.440 nan 8.360 nan 0.000 0.459 86 T N 1.752 116.233 114.554 -0.121 0.000 2.821 86 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 86 T C 1.964 176.596 174.700 -0.112 0.000 1.046 86 T CA 0.662 62.692 62.100 -0.117 0.000 1.139 86 T CB -0.024 68.746 68.868 -0.164 0.000 0.871 86 T HN 0.085 nan 8.240 nan 0.000 0.454 87 L N 0.631 121.769 121.223 -0.141 0.000 2.509 87 L HA 0.149 4.489 4.340 -0.000 0.000 0.222 87 L C 0.660 177.492 176.870 -0.064 0.000 1.123 87 L CA 0.118 54.895 54.840 -0.106 0.000 0.856 87 L CB -0.306 41.671 42.059 -0.138 0.000 0.985 87 L HN 0.195 nan 8.230 nan 0.000 0.456 88 D N 1.157 121.520 120.400 -0.061 0.000 2.705 88 D HA -0.184 4.456 4.640 -0.000 0.000 0.240 88 D C -0.260 176.022 176.300 -0.029 0.000 1.137 88 D CA 0.467 54.446 54.000 -0.036 0.000 0.677 88 D CB -1.010 39.777 40.800 -0.022 0.000 1.049 88 D HN 0.128 nan 8.370 nan 0.000 0.427 89 L N 0.567 121.766 121.223 -0.040 0.000 2.349 89 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 89 L C 1.002 177.865 176.870 -0.012 0.000 1.115 89 L CA -0.191 54.630 54.840 -0.030 0.000 0.820 89 L CB 0.990 43.019 42.059 -0.050 0.000 1.135 89 L HN 0.072 nan 8.230 nan 0.000 0.445 90 Q N 1.568 121.367 119.800 -0.003 0.000 2.413 90 Q HA 0.222 4.562 4.340 -0.000 0.000 0.276 90 Q C -0.512 175.494 176.000 0.010 0.000 1.099 90 Q CA -0.602 55.206 55.803 0.009 0.000 0.814 90 Q CB 2.168 30.911 28.738 0.009 0.000 1.379 90 Q HN 0.574 nan 8.270 nan 0.000 0.436 91 D N -0.019 120.392 120.400 0.017 0.000 2.772 91 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 91 D C -0.510 175.797 176.300 0.012 0.000 1.143 91 D CA 1.038 55.048 54.000 0.016 0.000 0.700 91 D CB -0.409 40.400 40.800 0.013 0.000 1.076 91 D HN 0.593 nan 8.370 nan 0.000 0.430 92 A N -0.207 122.616 122.820 0.006 0.000 2.304 92 A HA 0.552 4.872 4.320 -0.000 0.000 0.271 92 A C 0.447 178.021 177.584 -0.016 0.000 1.091 92 A CA -0.351 51.679 52.037 -0.011 0.000 0.812 92 A CB 1.263 20.244 19.000 -0.033 0.000 1.056 92 A HN 0.066 nan 8.150 nan 0.000 0.489 93 V N 2.401 122.292 119.914 -0.039 0.000 2.370 93 V HA 0.307 4.427 4.120 -0.000 0.000 0.283 93 V C -0.211 175.837 176.094 -0.077 0.000 1.023 93 V CA -0.187 62.084 62.300 -0.049 0.000 0.857 93 V CB 0.963 32.739 31.823 -0.078 0.000 0.985 93 V HN 0.671 nan 8.190 nan 0.000 0.443 94 L N 5.654 126.833 121.223 -0.073 0.000 2.275 94 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 94 L C -0.622 176.158 176.870 -0.149 0.000 1.046 94 L CA -0.618 54.152 54.840 -0.117 0.000 0.805 94 L CB 1.681 43.672 42.059 -0.112 0.000 1.193 94 L HN 0.353 nan 8.230 nan 0.000 0.426 95 V N 2.563 122.374 119.914 -0.172 0.000 2.376 95 V HA 0.547 4.667 4.120 -0.000 0.000 0.287 95 V C 0.530 176.601 176.094 -0.038 0.000 1.015 95 V CA -0.500 61.710 62.300 -0.150 0.000 0.834 95 V CB 1.459 33.152 31.823 -0.217 0.000 1.001 95 V HN 0.870 nan 8.190 nan 0.000 0.428 96 G N 3.109 111.919 108.800 0.018 0.000 2.410 96 G HA2 0.682 4.642 3.960 -0.000 0.000 0.330 96 G HA3 0.682 4.642 3.960 -0.000 0.000 0.330 96 G C -1.499 173.633 174.900 0.385 0.000 1.142 96 G CA -0.410 44.804 45.100 0.190 0.000 0.902 96 G HN 0.498 nan 8.290 nan 0.000 0.491 97 F N 1.861 121.963 119.950 0.254 0.000 2.540 97 F HA 0.629 5.156 4.527 -0.000 0.000 0.317 97 F C 0.643 176.453 175.800 0.017 0.000 1.104 97 F CA 0.230 58.269 58.000 0.065 0.000 0.913 97 F CB 2.046 40.935 39.000 -0.185 0.000 1.170 97 F HN 0.981 nan 8.300 nan 0.000 0.450 98 S N 2.490 117.633 115.700 -0.928 0.000 3.949 98 S HA -0.332 4.138 4.470 -0.000 0.000 0.626 98 S C 1.367 175.821 174.600 -0.244 0.000 2.168 98 S CA 2.305 60.068 58.200 -0.728 0.000 4.124 98 S CB -1.885 60.577 63.200 -1.230 0.000 0.220 98 S HN 1.683 nan 8.310 nan 0.000 0.750 99 T N 0.022 114.486 114.554 -0.151 0.000 3.113 99 T HA 0.278 4.628 4.350 -0.000 0.000 0.263 99 T C 1.739 176.527 174.700 0.147 0.000 1.143 99 T CA 1.519 63.612 62.100 -0.012 0.000 1.090 99 T CB -0.996 67.845 68.868 -0.045 0.000 0.922 99 T HN 1.281 nan 8.240 nan 0.000 0.521 100 G N 1.770 110.598 108.800 0.046 0.000 2.744 100 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.211 100 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.211 100 G C 1.624 176.594 174.900 0.117 0.000 1.143 100 G CA 0.919 46.065 45.100 0.076 0.000 0.788 100 G HN 0.670 nan 8.290 nan 0.000 0.534 101 T N -2.070 112.530 114.554 0.077 0.000 3.072 101 T HA 0.111 4.461 4.350 -0.000 0.000 0.266 101 T C 2.325 176.983 174.700 -0.071 0.000 1.127 101 T CA 1.117 63.280 62.100 0.106 0.000 1.107 101 T CB 0.069 69.056 68.868 0.198 0.000 0.910 101 T HN 0.127 nan 8.240 nan 0.000 0.513 102 G N 2.582 111.235 108.800 -0.245 0.000 2.402 102 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 102 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 102 G C 1.622 176.401 174.900 -0.202 0.000 1.162 102 G CA 0.792 45.384 45.100 -0.846 0.000 0.777 102 G HN 0.709 nan 8.290 nan 0.000 0.539 103 E N 0.856 121.242 120.200 0.310 0.000 2.285 103 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 103 E C 2.386 179.184 176.600 0.330 0.000 0.997 103 E CA 0.664 57.338 56.400 0.456 0.000 0.845 103 E CB -0.450 29.583 29.700 0.555 0.000 0.782 103 E HN 0.308 nan 8.360 nan 0.000 0.491 104 V N 2.176 122.223 119.914 0.221 0.000 2.295 104 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 104 V C 2.701 178.991 176.094 0.327 0.000 1.049 104 V CA 2.059 64.483 62.300 0.206 0.000 1.024 104 V CB -0.839 30.995 31.823 0.018 0.000 0.648 104 V HN 0.431 nan 8.190 nan 0.000 0.447 105 A N 0.166 123.177 122.820 0.319 0.000 1.898 105 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 105 A C 2.305 180.056 177.584 0.278 0.000 1.181 105 A CA 1.999 54.209 52.037 0.288 0.000 0.620 105 A CB -0.515 18.511 19.000 0.044 0.000 0.819 105 A HN 0.423 nan 8.150 nan 0.000 0.442 106 R N -1.324 119.360 120.500 0.307 0.000 2.115 106 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 106 R C 1.827 178.328 176.300 0.334 0.000 1.111 106 R CA 1.748 58.044 56.100 0.327 0.000 0.976 106 R CB -1.087 29.453 30.300 0.401 0.000 0.870 106 R HN 0.642 nan 8.270 nan 0.000 0.445 107 Y N -0.347 120.134 120.300 0.302 0.000 2.145 107 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 107 Y C 1.873 177.960 175.900 0.312 0.000 1.145 107 Y CA 1.899 60.213 58.100 0.357 0.000 1.148 107 Y CB -0.336 38.256 38.460 0.220 0.000 0.981 107 Y HN -0.111 nan 8.280 nan 0.000 0.507 108 V N -0.601 119.470 119.914 0.262 0.000 2.343 108 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 108 V C 2.651 178.769 176.094 0.040 0.000 1.051 108 V CA 2.128 64.513 62.300 0.141 0.000 1.036 108 V CB -0.944 31.029 31.823 0.251 0.000 0.654 108 V HN 0.549 nan 8.190 nan 0.000 0.451 109 S N -0.679 115.068 115.700 0.077 0.000 2.368 109 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 109 S C 2.156 176.722 174.600 -0.057 0.000 1.029 109 S CA 1.989 60.207 58.200 0.029 0.000 0.988 109 S CB -0.148 63.095 63.200 0.071 0.000 0.838 109 S HN 0.617 nan 8.310 nan 0.000 0.462 110 S N -0.518 115.114 115.700 -0.114 0.000 2.406 110 S HA 0.155 4.625 4.470 -0.000 0.000 0.224 110 S C 1.146 175.430 174.600 -0.527 0.000 1.030 110 S CA 0.692 58.695 58.200 -0.329 0.000 0.958 110 S CB -0.276 62.641 63.200 -0.472 0.000 0.811 110 S HN 0.720 nan 8.310 nan 0.000 0.489 111 Y N 1.040 121.152 120.300 -0.313 0.000 2.442 111 Y HA 0.420 4.970 4.550 -0.000 0.000 0.250 111 Y C 1.448 177.173 175.900 -0.292 0.000 1.113 111 Y CA 0.114 57.995 58.100 -0.365 0.000 1.273 111 Y CB 0.158 38.213 38.460 -0.674 0.000 1.138 111 Y HN 0.338 nan 8.280 nan 0.000 0.522 112 G N 0.489 109.206 108.800 -0.138 0.000 2.796 112 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.571 112 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.571 112 G C 0.347 175.257 174.900 0.018 0.000 1.370 112 G CA -0.117 44.960 45.100 -0.038 0.000 0.856 112 G HN 0.383 nan 8.290 nan 0.000 0.538 113 T N -2.658 111.940 114.554 0.074 0.000 3.215 113 T HA 0.645 4.995 4.350 -0.000 0.000 0.271 113 T C 1.991 176.757 174.700 0.110 0.000 1.012 113 T CA 1.059 63.235 62.100 0.126 0.000 0.899 113 T CB 0.766 69.707 68.868 0.121 0.000 1.089 113 T HN 2.022 nan 8.240 nan 0.000 0.552 114 A N 2.413 125.289 122.820 0.094 0.000 1.978 114 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 114 A C 2.399 180.031 177.584 0.081 0.000 1.170 114 A CA 0.962 53.045 52.037 0.077 0.000 0.636 114 A CB -0.420 18.620 19.000 0.066 0.000 0.810 114 A HN 0.525 nan 8.150 nan 0.000 0.448 115 R N -1.145 119.423 120.500 0.112 0.000 2.317 115 R HA 0.216 4.556 4.340 -0.000 0.000 0.208 115 R C -0.598 175.750 176.300 0.079 0.000 0.914 115 R CA -0.057 56.096 56.100 0.088 0.000 1.060 115 R CB 0.295 30.652 30.300 0.096 0.000 1.015 115 R HN 0.314 nan 8.270 nan 0.000 0.498 116 I N 0.018 120.649 120.570 0.102 0.000 2.378 116 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 116 I C 0.940 177.097 176.117 0.066 0.000 0.992 116 I CA -0.473 60.881 61.300 0.090 0.000 1.154 116 I CB 1.323 39.414 38.000 0.151 0.000 1.315 116 I HN -0.036 nan 8.210 nan 0.000 0.448 117 A N 6.709 129.552 122.820 0.039 0.000 1.887 117 A HA 0.178 4.498 4.320 -0.000 0.000 0.212 117 A C 0.798 178.397 177.584 0.026 0.000 1.198 117 A CA 0.972 53.022 52.037 0.021 0.000 0.628 117 A CB 0.323 19.319 19.000 -0.006 0.000 0.847 117 A HN 0.707 nan 8.150 nan 0.000 0.449 118 K N -1.399 119.022 120.400 0.036 0.000 2.555 118 K HA 0.537 4.857 4.320 -0.000 0.000 0.279 118 K C -1.600 175.082 176.600 0.138 0.000 0.986 118 K CA -0.510 55.833 56.287 0.093 0.000 0.880 118 K CB 2.648 35.133 32.500 -0.024 0.000 1.474 118 K HN 0.244 nan 8.250 nan 0.000 0.433 119 V N -2.149 117.888 119.914 0.205 0.000 2.962 119 V HA 0.980 5.100 4.120 -0.000 0.000 0.313 119 V C -1.241 174.815 176.094 -0.063 0.000 1.099 119 V CA -0.874 61.434 62.300 0.013 0.000 0.971 119 V CB 1.664 33.438 31.823 -0.083 0.000 1.028 119 V HN 0.889 nan 8.190 nan 0.000 0.430 120 A N 2.827 125.460 122.820 -0.311 0.000 2.422 120 A HA 0.928 5.248 4.320 -0.000 0.000 0.302 120 A C -1.462 175.871 177.584 -0.419 0.000 1.041 120 A CA -0.427 51.426 52.037 -0.308 0.000 0.708 120 A CB 1.457 20.361 19.000 -0.160 0.000 1.257 120 A HN 0.899 nan 8.150 nan 0.000 0.414 121 F N 2.244 122.200 119.950 0.010 0.000 2.434 121 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 121 F C -0.284 175.567 175.800 0.085 0.000 1.115 121 F CA -0.334 57.727 58.000 0.101 0.000 1.010 121 F CB 1.567 40.696 39.000 0.216 0.000 1.234 121 F HN 0.338 nan 8.300 nan 0.000 0.439 122 L N 3.461 124.830 121.223 0.244 0.000 2.287 122 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 122 L C 0.631 177.541 176.870 0.067 0.000 1.022 122 L CA -1.270 53.675 54.840 0.175 0.000 0.814 122 L CB 1.606 43.818 42.059 0.255 0.000 1.217 122 L HN 0.822 nan 8.230 nan 0.000 0.420 123 A N 2.204 124.935 122.820 -0.149 0.000 2.610 123 A HA -0.156 4.164 4.320 -0.000 0.000 0.299 123 A C 0.671 178.157 177.584 -0.163 0.000 1.487 123 A CA 0.780 52.487 52.037 -0.550 0.000 0.743 123 A CB -1.965 16.592 19.000 -0.738 0.000 1.070 123 A HN 0.850 nan 8.150 nan 0.000 0.439 124 S N -0.621 115.188 115.700 0.181 0.000 2.669 124 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 124 S C 0.991 175.688 174.600 0.163 0.000 1.225 124 S CA -0.276 58.038 58.200 0.191 0.000 0.991 124 S CB 1.057 64.456 63.200 0.331 0.000 0.987 124 S HN 1.607 nan 8.310 nan 0.000 0.552 125 L N -2.133 119.094 121.223 0.006 0.000 2.554 125 L HA 0.560 4.900 4.340 -0.000 0.000 0.225 125 L C 0.295 177.137 176.870 -0.048 0.000 1.104 125 L CA -0.049 54.797 54.840 0.011 0.000 0.866 125 L CB -2.127 39.952 42.059 0.034 0.000 1.047 125 L HN 0.556 nan 8.230 nan 0.000 0.468 126 E N 1.611 121.638 120.200 -0.288 0.000 2.408 126 E HA 0.166 4.515 4.350 -0.000 0.000 0.259 126 E C -1.685 174.729 176.600 -0.310 0.000 1.110 126 E CA -0.907 55.209 56.400 -0.475 0.000 0.929 126 E CB 0.460 29.348 29.700 -1.353 0.000 0.971 126 E HN 0.094 nan 8.360 nan 0.000 0.438 127 P HA 0.138 nan 4.420 nan 0.000 0.238 127 P C -0.792 176.659 177.300 0.251 0.000 1.183 127 P CA 0.245 63.294 63.100 -0.085 0.000 0.813 127 P CB 0.589 32.273 31.700 -0.026 0.000 0.944 128 F N -0.326 119.655 119.950 0.052 0.000 3.130 128 F HA 0.185 4.712 4.527 -0.000 0.000 0.349 128 F C -0.109 175.745 175.800 0.090 0.000 1.158 128 F CA -1.104 56.941 58.000 0.075 0.000 1.274 128 F CB -0.096 38.915 39.000 0.019 0.000 1.594 128 F HN -0.355 nan 8.300 nan 0.000 0.720 129 L N 3.570 124.911 121.223 0.195 0.000 2.313 129 L HA 0.034 4.374 4.340 -0.000 0.000 0.214 129 L C 0.664 177.510 176.870 -0.040 0.000 1.119 129 L CA 0.443 55.355 54.840 0.121 0.000 0.809 129 L CB -0.021 42.257 42.059 0.364 0.000 0.933 129 L HN 0.461 nan 8.230 nan 0.000 0.449 130 L N 1.174 122.154 121.223 -0.405 0.000 2.360 130 L HA 0.071 4.411 4.340 -0.000 0.000 0.276 130 L C 0.441 177.017 176.870 -0.489 0.000 1.121 130 L CA 0.422 55.031 54.840 -0.384 0.000 0.845 130 L CB 0.451 42.233 42.059 -0.463 0.000 1.143 130 L HN -0.091 nan 8.230 nan 0.000 0.452 131 K N 3.625 123.904 120.400 -0.201 0.000 2.312 131 K HA 0.424 4.744 4.320 -0.000 0.000 0.287 131 K C -0.456 176.057 176.600 -0.145 0.000 1.062 131 K CA -0.051 56.132 56.287 -0.174 0.000 0.934 131 K CB 0.368 32.809 32.500 -0.098 0.000 1.027 131 K HN 0.885 nan 8.250 nan 0.000 0.478 132 T N -0.492 113.984 114.554 -0.131 0.000 2.804 132 T HA 0.223 4.573 4.350 -0.000 0.000 0.290 132 T C 0.522 175.208 174.700 -0.022 0.000 1.099 132 T CA -0.835 61.232 62.100 -0.054 0.000 1.011 132 T CB 1.085 69.950 68.868 -0.006 0.000 1.291 132 T HN 0.428 nan 8.240 nan 0.000 0.523 133 D N 0.935 121.336 120.400 0.001 0.000 2.144 133 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 133 D C 1.559 177.869 176.300 0.017 0.000 0.984 133 D CA 1.660 55.663 54.000 0.005 0.000 0.834 133 D CB -0.080 40.725 40.800 0.010 0.000 0.955 133 D HN 0.832 nan 8.370 nan 0.000 0.465 134 D N -0.330 120.093 120.400 0.039 0.000 2.340 134 D HA -0.089 4.551 4.640 -0.000 0.000 0.220 134 D C 0.221 176.564 176.300 0.073 0.000 1.039 134 D CA 0.116 54.149 54.000 0.055 0.000 0.866 134 D CB -0.269 40.572 40.800 0.070 0.000 0.913 134 D HN -0.018 nan 8.370 nan 0.000 0.523 135 N N 0.657 119.386 118.700 0.049 0.000 2.750 135 N HA 0.183 4.923 4.740 -0.000 0.000 0.253 135 N C -2.193 173.294 175.510 -0.037 0.000 1.408 135 N CA -1.547 51.520 53.050 0.029 0.000 0.780 135 N CB 1.607 40.105 38.487 0.019 0.000 1.191 135 N HN -0.239 nan 8.380 nan 0.000 0.511 136 P HA 0.017 nan 4.420 nan 0.000 0.226 136 P C -0.071 177.206 177.300 -0.039 0.000 1.153 136 P CA 0.881 63.963 63.100 -0.030 0.000 0.777 136 P CB 0.483 32.173 31.700 -0.016 0.000 0.794 137 D N -0.099 120.282 120.400 -0.031 0.000 2.340 137 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 137 D C 1.346 177.613 176.300 -0.054 0.000 1.039 137 D CA 0.275 54.256 54.000 -0.031 0.000 0.866 137 D CB -0.067 40.728 40.800 -0.008 0.000 0.913 137 D HN 0.120 nan 8.370 nan 0.000 0.523 138 G N 0.363 109.105 108.800 -0.097 0.000 2.554 138 G HA2 0.232 4.192 3.960 -0.000 0.000 0.238 138 G HA3 0.232 4.192 3.960 -0.000 0.000 0.238 138 G C 1.121 175.963 174.900 -0.095 0.000 1.259 138 G CA 0.139 45.158 45.100 -0.134 0.000 0.843 138 G HN 0.107 nan 8.290 nan 0.000 0.582 139 A N 1.106 123.882 122.820 -0.072 0.000 1.930 139 A HA 0.584 4.904 4.320 -0.000 0.000 0.215 139 A C 1.427 178.898 177.584 -0.189 0.000 1.176 139 A CA 2.000 53.967 52.037 -0.116 0.000 0.632 139 A CB -0.221 18.709 19.000 -0.118 0.000 0.819 139 A HN 2.025 nan 8.150 nan 0.000 0.445 140 A N -1.682 121.065 122.820 -0.121 0.000 2.601 140 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 140 A C -3.181 174.423 177.584 0.035 0.000 1.075 140 A CA -1.303 50.633 52.037 -0.168 0.000 0.671 140 A CB 0.709 19.359 19.000 -0.583 0.000 1.277 140 A HN 0.024 nan 8.150 nan 0.000 0.417 141 P HA 0.250 nan 4.420 nan 0.000 0.276 141 P C 0.321 177.730 177.300 0.181 0.000 1.261 141 P CA -0.024 63.116 63.100 0.067 0.000 0.800 141 P CB 0.856 32.570 31.700 0.024 0.000 1.066 142 Q N 0.930 120.778 119.800 0.081 0.000 2.152 142 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 142 Q C 1.670 177.735 176.000 0.108 0.000 0.985 142 Q CA 2.289 58.108 55.803 0.027 0.000 0.863 142 Q CB -0.856 27.816 28.738 -0.110 0.000 0.904 142 Q HN 0.411 nan 8.270 nan 0.000 0.422 143 E N -0.626 119.618 120.200 0.073 0.000 2.209 143 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 143 E C 1.447 178.083 176.600 0.060 0.000 0.993 143 E CA 1.165 57.595 56.400 0.050 0.000 0.819 143 E CB -0.440 29.280 29.700 0.035 0.000 0.745 143 E HN 0.479 nan 8.360 nan 0.000 0.477 144 F N 0.128 120.033 119.950 -0.075 0.000 2.102 144 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 144 F C 1.548 177.218 175.800 -0.217 0.000 1.105 144 F CA 1.345 59.227 58.000 -0.196 0.000 1.239 144 F CB -0.238 38.542 39.000 -0.368 0.000 0.991 144 F HN -0.045 nan 8.300 nan 0.000 0.474 145 F N 0.765 120.707 119.950 -0.013 0.000 2.186 145 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 145 F C 2.268 177.976 175.800 -0.153 0.000 1.090 145 F CA 1.323 59.279 58.000 -0.072 0.000 1.307 145 F CB -0.855 38.252 39.000 0.179 0.000 1.019 145 F HN -0.048 nan 8.300 nan 0.000 0.489 146 D N -0.032 120.397 120.400 0.049 0.000 2.178 146 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 146 D C 2.517 178.751 176.300 -0.110 0.000 0.974 146 D CA 1.351 55.332 54.000 -0.031 0.000 0.841 146 D CB -0.860 39.927 40.800 -0.022 0.000 0.953 146 D HN 0.316 nan 8.370 nan 0.000 0.478 147 G N 0.689 109.398 108.800 -0.152 0.000 2.422 147 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 147 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 147 G C 1.773 176.542 174.900 -0.218 0.000 1.146 147 G CA 0.222 45.219 45.100 -0.172 0.000 0.769 147 G HN 0.269 nan 8.290 nan 0.000 0.547 148 I N 0.317 120.699 120.570 -0.313 0.000 2.252 148 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 148 I C 2.730 178.627 176.117 -0.367 0.000 1.102 148 I CA 0.315 61.441 61.300 -0.290 0.000 1.385 148 I CB -0.189 37.643 38.000 -0.280 0.000 1.064 148 I HN 0.008 nan 8.210 nan 0.000 0.414 149 V N 1.179 120.901 119.914 -0.320 0.000 2.332 149 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 149 V C 2.700 178.625 176.094 -0.283 0.000 1.055 149 V CA 2.116 64.219 62.300 -0.329 0.000 1.038 149 V CB -0.956 30.720 31.823 -0.246 0.000 0.651 149 V HN 0.510 nan 8.190 nan 0.000 0.450 150 A N -0.383 122.312 122.820 -0.208 0.000 1.969 150 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 150 A C 2.354 179.839 177.584 -0.166 0.000 1.169 150 A CA 1.764 53.705 52.037 -0.160 0.000 0.635 150 A CB -0.541 18.393 19.000 -0.109 0.000 0.810 150 A HN 0.560 nan 8.150 nan 0.000 0.445 151 A N -0.651 122.056 122.820 -0.189 0.000 1.929 151 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 151 A C 2.150 179.563 177.584 -0.285 0.000 1.176 151 A CA 1.457 53.412 52.037 -0.136 0.000 0.628 151 A CB -0.666 18.339 19.000 0.009 0.000 0.816 151 A HN 0.316 nan 8.150 nan 0.000 0.444 152 V N 0.374 119.941 119.914 -0.578 0.000 2.358 152 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 152 V C 2.366 178.242 176.094 -0.364 0.000 1.047 152 V CA 2.243 64.151 62.300 -0.653 0.000 1.035 152 V CB -0.601 30.782 31.823 -0.734 0.000 0.658 152 V HN 0.531 nan 8.190 nan 0.000 0.452 153 K N 0.195 120.428 120.400 -0.279 0.000 2.211 153 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 153 K C 2.247 178.768 176.600 -0.132 0.000 1.050 153 K CA 1.253 57.430 56.287 -0.183 0.000 0.945 153 K CB -0.300 32.107 32.500 -0.155 0.000 0.732 153 K HN 0.480 nan 8.250 nan 0.000 0.451 154 A N 1.254 124.003 122.820 -0.119 0.000 1.930 154 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 154 A C 0.628 178.188 177.584 -0.039 0.000 1.175 154 A CA 1.350 53.350 52.037 -0.062 0.000 0.627 154 A CB 0.153 19.129 19.000 -0.039 0.000 0.815 154 A HN 0.309 nan 8.150 nan 0.000 0.443 155 D N -2.272 118.091 120.400 -0.062 0.000 2.229 155 D HA 0.048 4.688 4.640 -0.000 0.000 0.209 155 D C 0.810 177.040 176.300 -0.116 0.000 1.295 155 D CA -0.157 53.831 54.000 -0.021 0.000 0.913 155 D CB 0.167 41.010 40.800 0.072 0.000 1.581 155 D HN 0.335 nan 8.370 nan 0.000 0.502 156 R N 1.907 122.198 120.500 -0.349 0.000 2.115 156 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 156 R C 0.808 176.662 176.300 -0.743 0.000 1.111 156 R CA 0.995 56.708 56.100 -0.645 0.000 0.976 156 R CB -0.532 29.313 30.300 -0.758 0.000 0.870 156 R HN 0.307 nan 8.270 nan 0.000 0.445 157 Y N 1.676 121.934 120.300 -0.070 0.000 2.145 157 Y HA -0.031 4.519 4.550 -0.000 0.000 0.286 157 Y C 2.900 179.035 175.900 0.392 0.000 1.145 157 Y CA 1.229 59.484 58.100 0.258 0.000 1.148 157 Y CB -0.589 38.120 38.460 0.414 0.000 0.981 157 Y HN 0.220 nan 8.280 nan 0.000 0.507 158 A N -0.441 122.589 122.820 0.351 0.000 1.968 158 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 158 A C 2.088 179.803 177.584 0.220 0.000 1.169 158 A CA 1.003 53.210 52.037 0.283 0.000 0.638 158 A CB -1.288 17.828 19.000 0.193 0.000 0.812 158 A HN 0.501 nan 8.150 nan 0.000 0.446 159 F N -0.006 119.921 119.950 -0.039 0.000 2.120 159 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 159 F C 1.981 177.808 175.800 0.045 0.000 1.095 159 F CA 1.851 59.807 58.000 -0.073 0.000 1.249 159 F CB -0.427 38.425 39.000 -0.247 0.000 0.995 159 F HN 0.316 nan 8.300 nan 0.000 0.480 160 Y N 0.658 121.039 120.300 0.136 0.000 2.274 160 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 160 Y C 2.704 178.736 175.900 0.220 0.000 1.145 160 Y CA 1.499 59.600 58.100 0.003 0.000 1.203 160 Y CB -1.732 36.791 38.460 0.104 0.000 0.984 160 Y HN 0.055 nan 8.280 nan 0.000 0.533 161 T N -0.798 114.052 114.554 0.493 0.000 2.746 161 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 161 T C 2.295 177.126 174.700 0.218 0.000 1.039 161 T CA 1.509 63.847 62.100 0.396 0.000 1.142 161 T CB -0.829 68.195 68.868 0.261 0.000 0.866 161 T HN 0.554 nan 8.240 nan 0.000 0.444 162 G N 0.207 109.055 108.800 0.080 0.000 2.421 162 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 162 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 162 G C 1.330 176.203 174.900 -0.045 0.000 1.143 162 G CA 0.099 45.210 45.100 0.017 0.000 0.784 162 G HN 0.450 nan 8.290 nan 0.000 0.541 163 F N 0.966 120.688 119.950 -0.380 0.000 2.102 163 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 163 F C 2.141 177.826 175.800 -0.191 0.000 1.105 163 F CA 1.217 58.961 58.000 -0.427 0.000 1.239 163 F CB -0.173 38.344 39.000 -0.805 0.000 0.991 163 F HN 0.107 nan 8.300 nan 0.000 0.474 164 F N 0.832 120.850 119.950 0.112 0.000 2.365 164 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 164 F C 2.151 178.036 175.800 0.142 0.000 1.090 164 F CA 0.853 58.904 58.000 0.084 0.000 1.408 164 F CB -1.181 37.950 39.000 0.218 0.000 1.060 164 F HN 0.020 nan 8.300 nan 0.000 0.534 165 N N 0.172 119.021 118.700 0.247 0.000 2.166 165 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 165 N C 1.356 176.942 175.510 0.127 0.000 1.019 165 N CA 1.452 54.614 53.050 0.187 0.000 0.856 165 N CB -0.376 38.183 38.487 0.119 0.000 0.993 165 N HN 0.232 nan 8.380 nan 0.000 0.426 166 D N -0.690 119.720 120.400 0.018 0.000 2.305 166 D HA 0.014 4.654 4.640 -0.000 0.000 0.206 166 D C 1.506 177.776 176.300 -0.050 0.000 0.974 166 D CA -0.021 53.961 54.000 -0.030 0.000 0.871 166 D CB -0.135 40.614 40.800 -0.085 0.000 0.947 166 D HN 0.156 nan 8.370 nan 0.000 0.516 167 F N 0.071 119.836 119.950 -0.308 0.000 2.186 167 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 167 F C 1.230 176.930 175.800 -0.166 0.000 1.090 167 F CA 1.281 59.080 58.000 -0.335 0.000 1.307 167 F CB 0.094 38.800 39.000 -0.490 0.000 1.019 167 F HN -0.084 nan 8.300 nan 0.000 0.489 168 Y N -0.148 120.359 120.300 0.345 0.000 2.467 168 Y HA 0.239 4.789 4.550 -0.000 0.000 0.250 168 Y C 0.340 176.328 175.900 0.148 0.000 1.155 168 Y CA -0.620 57.629 58.100 0.249 0.000 1.249 168 Y CB -0.712 37.908 38.460 0.266 0.000 1.146 168 Y HN -0.071 nan 8.280 nan 0.000 0.524 169 N N 0.590 119.427 118.700 0.228 0.000 2.688 169 N HA -0.212 4.528 4.740 -0.000 0.000 0.258 169 N C 0.594 176.202 175.510 0.163 0.000 1.016 169 N CA 0.573 53.714 53.050 0.153 0.000 0.747 169 N CB -1.423 37.135 38.487 0.118 0.000 0.895 169 N HN 0.407 nan 8.380 nan 0.000 0.543 170 L N -0.275 121.055 121.223 0.178 0.000 2.191 170 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 170 L C 2.059 178.985 176.870 0.092 0.000 1.103 170 L CA 1.537 56.461 54.840 0.141 0.000 0.769 170 L CB -0.285 41.861 42.059 0.144 0.000 0.908 170 L HN 0.380 nan 8.230 nan 0.000 0.438 171 D N -0.018 120.432 120.400 0.083 0.000 2.218 171 D HA -0.224 4.416 4.640 -0.000 0.000 0.204 171 D C 1.583 177.917 176.300 0.058 0.000 0.976 171 D CA 1.233 55.269 54.000 0.060 0.000 0.853 171 D CB -0.160 40.672 40.800 0.053 0.000 0.939 171 D HN 0.433 nan 8.370 nan 0.000 0.481 172 E N -0.577 119.664 120.200 0.069 0.000 2.216 172 E HA 0.072 4.422 4.350 -0.000 0.000 0.192 172 E C 1.230 177.871 176.600 0.068 0.000 0.973 172 E CA 0.255 56.694 56.400 0.065 0.000 0.851 172 E CB 0.196 29.942 29.700 0.077 0.000 0.804 172 E HN 0.159 nan 8.360 nan 0.000 0.477 173 N N 0.282 119.032 118.700 0.084 0.000 2.227 173 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 173 N C -0.046 175.495 175.510 0.052 0.000 1.142 173 N CA -0.118 52.980 53.050 0.080 0.000 0.887 173 N CB 0.601 39.166 38.487 0.129 0.000 1.022 173 N HN 0.055 nan 8.380 nan 0.000 0.500 174 L N 0.998 122.249 121.223 0.045 0.000 2.513 174 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 174 L C 1.272 178.149 176.870 0.011 0.000 1.187 174 L CA 1.030 55.881 54.840 0.017 0.000 0.895 174 L CB -0.020 42.052 42.059 0.021 0.000 1.147 174 L HN 0.453 nan 8.230 nan 0.000 0.483 175 G N 1.940 110.741 108.800 0.002 0.000 2.234 175 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.235 175 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.235 175 G C 0.665 175.568 174.900 0.006 0.000 0.997 175 G CA 0.911 46.013 45.100 0.002 0.000 0.623 175 G HN 0.935 nan 8.290 nan 0.000 0.514 176 T N -2.582 111.978 114.554 0.010 0.000 3.272 176 T HA 0.320 4.670 4.350 -0.000 0.000 0.247 176 T C 1.867 176.567 174.700 0.001 0.000 0.990 176 T CA 0.835 62.937 62.100 0.003 0.000 1.213 176 T CB 0.118 68.987 68.868 0.001 0.000 1.124 176 T HN 0.229 nan 8.240 nan 0.000 0.401 177 R N 0.259 120.767 120.500 0.013 0.000 2.290 177 R HA 0.575 4.915 4.340 -0.000 0.000 0.197 177 R C -0.076 176.292 176.300 0.114 0.000 0.913 177 R CA 0.073 56.181 56.100 0.013 0.000 1.040 177 R CB 0.529 30.817 30.300 -0.019 0.000 0.992 177 R HN 0.423 nan 8.270 nan 0.000 0.500 178 I N 0.713 121.334 120.570 0.085 0.000 2.692 178 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 178 I C -0.686 175.418 176.117 -0.021 0.000 1.200 178 I CA -0.699 60.637 61.300 0.059 0.000 1.036 178 I CB 2.075 39.976 38.000 -0.165 0.000 1.258 178 I HN 0.001 nan 8.210 nan 0.000 0.421 179 S N 3.927 119.607 115.700 -0.033 0.000 2.652 179 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 179 S C 0.883 175.407 174.600 -0.127 0.000 1.243 179 S CA -0.315 57.851 58.200 -0.057 0.000 0.999 179 S CB 1.681 64.869 63.200 -0.021 0.000 0.973 179 S HN 0.840 nan 8.310 nan 0.000 0.544 180 E N 0.643 120.789 120.200 -0.090 0.000 2.118 180 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 180 E C 1.438 177.962 176.600 -0.126 0.000 0.992 180 E CA 1.582 57.924 56.400 -0.098 0.000 0.804 180 E CB -0.153 29.508 29.700 -0.066 0.000 0.741 180 E HN 0.809 nan 8.360 nan 0.000 0.458 181 E N 0.019 120.150 120.200 -0.115 0.000 2.106 181 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 181 E C 1.789 178.270 176.600 -0.198 0.000 0.984 181 E CA 1.115 57.442 56.400 -0.122 0.000 0.806 181 E CB -0.116 29.536 29.700 -0.081 0.000 0.750 181 E HN 0.373 nan 8.360 nan 0.000 0.458 182 A N 0.390 123.034 122.820 -0.294 0.000 1.968 182 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 182 A C 2.356 179.613 177.584 -0.544 0.000 1.169 182 A CA 0.874 52.588 52.037 -0.538 0.000 0.638 182 A CB -0.386 18.088 19.000 -0.877 0.000 0.812 182 A HN 0.143 nan 8.150 nan 0.000 0.446 183 V N -0.051 119.601 119.914 -0.436 0.000 2.427 183 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 183 V C 2.591 178.542 176.094 -0.239 0.000 1.051 183 V CA 2.184 64.264 62.300 -0.366 0.000 1.048 183 V CB -0.786 30.904 31.823 -0.222 0.000 0.666 183 V HN 0.682 nan 8.190 nan 0.000 0.456 184 R N 0.777 121.182 120.500 -0.159 0.000 2.081 184 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 184 R C 2.196 178.476 176.300 -0.032 0.000 1.131 184 R CA 2.212 58.276 56.100 -0.060 0.000 0.960 184 R CB -0.446 29.810 30.300 -0.074 0.000 0.856 184 R HN 0.613 nan 8.270 nan 0.000 0.436 185 N N -0.287 118.334 118.700 -0.132 0.000 2.104 185 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 185 N C 1.453 176.865 175.510 -0.164 0.000 1.024 185 N CA 2.122 55.093 53.050 -0.131 0.000 0.853 185 N CB -0.145 38.228 38.487 -0.190 0.000 1.008 185 N HN 0.107 nan 8.380 nan 0.000 0.424 186 S N -1.031 114.484 115.700 -0.307 0.000 2.383 186 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 186 S C 1.379 175.743 174.600 -0.393 0.000 1.026 186 S CA 0.952 58.872 58.200 -0.467 0.000 0.981 186 S CB -0.510 62.164 63.200 -0.875 0.000 0.818 186 S HN 0.593 nan 8.310 nan 0.000 0.472 187 W N 3.024 124.094 121.300 -0.383 0.000 2.358 187 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 187 W C 1.785 178.283 176.519 -0.036 0.000 1.208 187 W CA 1.183 58.497 57.345 -0.051 0.000 1.274 187 W CB -0.419 29.070 29.460 0.049 0.000 1.138 187 W HN 0.200 nan 8.180 nan 0.000 0.515 188 N N -0.371 118.457 118.700 0.214 0.000 2.104 188 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 188 N C 1.604 177.039 175.510 -0.125 0.000 1.024 188 N CA 2.367 55.469 53.050 0.086 0.000 0.853 188 N CB -1.041 37.523 38.487 0.129 0.000 1.008 188 N HN 0.146 nan 8.380 nan 0.000 0.424 189 T N 0.780 115.249 114.554 -0.142 0.000 2.777 189 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 189 T C 1.963 176.512 174.700 -0.252 0.000 1.040 189 T CA 1.267 63.274 62.100 -0.156 0.000 1.141 189 T CB -0.322 68.464 68.868 -0.138 0.000 0.868 189 T HN 0.328 nan 8.240 nan 0.000 0.444 190 A N 1.537 124.109 122.820 -0.412 0.000 1.902 190 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 190 A C 2.602 179.748 177.584 -0.731 0.000 1.181 190 A CA 1.794 53.386 52.037 -0.742 0.000 0.623 190 A CB -1.057 17.174 19.000 -1.282 0.000 0.818 190 A HN 0.504 nan 8.150 nan 0.000 0.443 191 A N 0.156 122.562 122.820 -0.689 0.000 2.067 191 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 191 A C 2.354 179.892 177.584 -0.075 0.000 1.158 191 A CA 1.968 53.829 52.037 -0.294 0.000 0.661 191 A CB -0.756 17.916 19.000 -0.546 0.000 0.801 191 A HN 0.999 nan 8.150 nan 0.000 0.452 192 S N -0.462 115.167 115.700 -0.117 0.000 2.489 192 S HA 0.258 4.728 4.470 -0.000 0.000 0.228 192 S C 1.200 175.783 174.600 -0.028 0.000 0.995 192 S CA 0.398 58.577 58.200 -0.036 0.000 0.934 192 S CB -0.689 62.485 63.200 -0.043 0.000 0.771 192 S HN 0.657 nan 8.310 nan 0.000 0.522 193 G N 0.550 109.308 108.800 -0.071 0.000 2.634 193 G HA2 0.487 4.447 3.960 -0.000 0.000 0.255 193 G HA3 0.487 4.447 3.960 -0.000 0.000 0.255 193 G C 0.298 175.146 174.900 -0.086 0.000 1.205 193 G CA -0.333 44.708 45.100 -0.097 0.000 0.884 193 G HN 0.531 nan 8.290 nan 0.000 0.549 194 G N -0.955 107.741 108.800 -0.173 0.000 2.442 194 G HA2 0.357 4.317 3.960 -0.000 0.000 0.249 194 G HA3 0.357 4.317 3.960 -0.000 0.000 0.249 194 G C 0.719 175.544 174.900 -0.124 0.000 1.263 194 G CA 0.094 45.124 45.100 -0.117 0.000 0.846 194 G HN 0.723 nan 8.290 nan 0.000 0.555 195 F N 1.617 121.547 119.950 -0.033 0.000 2.234 195 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 195 F C 1.822 177.571 175.800 -0.087 0.000 1.087 195 F CA 0.829 58.790 58.000 -0.065 0.000 1.340 195 F CB -0.375 38.610 39.000 -0.025 0.000 1.031 195 F HN 0.389 nan 8.300 nan 0.000 0.500 196 F N 1.569 120.812 119.950 -1.179 0.000 2.187 196 F HA 0.140 4.667 4.527 -0.000 0.000 0.295 196 F C 2.440 177.842 175.800 -0.664 0.000 1.091 196 F CA 1.092 58.561 58.000 -0.885 0.000 1.308 196 F CB -0.762 37.687 39.000 -0.919 0.000 1.030 196 F HN 0.061 nan 8.300 nan 0.000 0.487 197 A N 0.381 122.899 122.820 -0.503 0.000 1.933 197 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 197 A C 2.375 179.706 177.584 -0.422 0.000 1.175 197 A CA 1.645 53.210 52.037 -0.788 0.000 0.628 197 A CB -1.495 17.078 19.000 -0.713 0.000 0.814 197 A HN 0.468 nan 8.150 nan 0.000 0.444 198 A N -0.346 122.323 122.820 -0.252 0.000 1.933 198 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 198 A C 2.368 179.874 177.584 -0.131 0.000 1.175 198 A CA 2.065 54.124 52.037 0.036 0.000 0.628 198 A CB -0.736 18.275 19.000 0.017 0.000 0.814 198 A HN 1.078 nan 8.150 nan 0.000 0.444 199 A N -1.205 121.405 122.820 -0.350 0.000 2.132 199 A HA 0.518 4.838 4.320 -0.000 0.000 0.213 199 A C 2.205 179.477 177.584 -0.521 0.000 1.154 199 A CA 1.226 52.999 52.037 -0.439 0.000 0.753 199 A CB -0.439 18.305 19.000 -0.427 0.000 0.826 199 A HN 0.851 nan 8.150 nan 0.000 0.469 200 A N -0.217 122.240 122.820 -0.605 0.000 1.984 200 A HA 0.413 4.733 4.320 -0.000 0.000 0.214 200 A C 2.345 179.690 177.584 -0.399 0.000 1.173 200 A CA 1.284 53.003 52.037 -0.531 0.000 0.673 200 A CB -0.694 17.948 19.000 -0.597 0.000 0.830 200 A HN 0.837 nan 8.150 nan 0.000 0.453 201 A N 0.748 123.367 122.820 -0.335 0.000 1.933 201 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 201 A C 0.071 177.138 177.584 -0.861 0.000 1.175 201 A CA 1.752 53.659 52.037 -0.217 0.000 0.628 201 A CB -1.565 17.582 19.000 0.244 0.000 0.814 201 A HN 0.438 nan 8.150 nan 0.000 0.444 202 P HA -0.153 nan 4.420 nan 0.000 0.219 202 P C 1.538 178.296 177.300 -0.904 0.000 1.146 202 P CA 1.951 63.963 63.100 -1.812 0.000 0.808 202 P CB -0.458 30.521 31.700 -1.202 0.000 0.779 203 T N -4.546 109.652 114.554 -0.593 0.000 3.113 203 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 203 T C 1.449 175.704 174.700 -0.743 0.000 1.143 203 T CA 1.482 63.295 62.100 -0.478 0.000 1.090 203 T CB -1.361 67.341 68.868 -0.277 0.000 0.922 203 T HN 0.222 nan 8.240 nan 0.000 0.521 204 T N -3.416 110.812 114.554 -0.543 0.000 3.037 204 T HA 0.089 4.439 4.350 -0.000 0.000 0.251 204 T C 1.292 176.035 174.700 0.071 0.000 1.079 204 T CA -0.417 61.528 62.100 -0.258 0.000 1.067 204 T CB -0.424 68.358 68.868 -0.145 0.000 0.948 204 T HN 0.405 nan 8.240 nan 0.000 0.496 205 W N 2.562 123.820 121.300 -0.070 0.000 2.699 205 W HA 0.193 4.852 4.660 -0.000 0.000 0.249 205 W C 0.981 177.504 176.519 0.006 0.000 1.280 205 W CA -0.704 56.735 57.345 0.156 0.000 1.345 205 W CB -1.106 28.532 29.460 0.296 0.000 1.128 205 W HN 0.620 nan 8.180 nan 0.000 0.642 206 Y N -1.096 119.161 120.300 -0.071 0.000 2.645 206 Y HA 0.512 5.061 4.550 -0.000 0.000 0.307 206 Y C 0.523 176.474 175.900 0.085 0.000 1.151 206 Y CA -1.004 57.004 58.100 -0.153 0.000 1.291 206 Y CB -1.325 36.788 38.460 -0.579 0.000 1.135 206 Y HN -0.397 nan 8.280 nan 0.000 0.523 207 T N 1.842 116.394 114.554 -0.003 0.000 2.930 207 T HA -0.020 4.330 4.350 -0.000 0.000 0.306 207 T C -0.417 173.975 174.700 -0.513 0.000 1.045 207 T CA -0.001 61.924 62.100 -0.292 0.000 1.134 207 T CB 0.475 69.079 68.868 -0.440 0.000 0.961 207 T HN 0.343 nan 8.240 nan 0.000 0.545 208 D N 1.183 121.130 120.400 -0.754 0.000 2.313 208 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 208 D C -0.393 175.432 176.300 -0.792 0.000 1.142 208 D CA -0.697 52.701 54.000 -1.004 0.000 0.847 208 D CB 0.339 40.366 40.800 -1.287 0.000 1.082 208 D HN 0.389 nan 8.370 nan 0.000 0.480 209 F N 2.277 122.084 119.950 -0.239 0.000 2.647 209 F HA 0.306 4.833 4.527 -0.000 0.000 0.300 209 F C 2.087 177.782 175.800 -0.176 0.000 1.106 209 F CA -0.415 57.471 58.000 -0.192 0.000 1.313 209 F CB 0.222 39.092 39.000 -0.216 0.000 1.007 209 F HN 0.234 nan 8.300 nan 0.000 0.536 210 R N 0.401 120.855 120.500 -0.077 0.000 2.120 210 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 210 R C 2.247 178.527 176.300 -0.033 0.000 1.123 210 R CA 1.223 57.297 56.100 -0.043 0.000 0.975 210 R CB -0.335 29.933 30.300 -0.054 0.000 0.866 210 R HN 0.290 nan 8.270 nan 0.000 0.446 211 A N 0.793 123.579 122.820 -0.057 0.000 2.119 211 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 211 A C 1.204 178.790 177.584 0.003 0.000 1.152 211 A CA 0.945 52.963 52.037 -0.032 0.000 0.708 211 A CB 0.054 19.020 19.000 -0.056 0.000 0.805 211 A HN 0.129 nan 8.150 nan 0.000 0.460 212 D N 0.077 120.497 120.400 0.033 0.000 2.213 212 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 212 D C 1.793 178.144 176.300 0.084 0.000 0.961 212 D CA 0.698 54.744 54.000 0.077 0.000 0.853 212 D CB -0.154 40.742 40.800 0.160 0.000 0.967 212 D HN 0.488 nan 8.370 nan 0.000 0.496 213 I N 1.432 122.040 120.570 0.063 0.000 2.208 213 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 213 I C -0.747 175.431 176.117 0.101 0.000 1.097 213 I CA 1.108 62.459 61.300 0.085 0.000 1.363 213 I CB -1.107 36.928 38.000 0.058 0.000 1.051 213 I HN -0.022 nan 8.210 nan 0.000 0.413 214 P HA -0.056 nan 4.420 nan 0.000 0.237 214 P C 0.980 178.318 177.300 0.064 0.000 1.178 214 P CA 0.978 64.115 63.100 0.062 0.000 0.766 214 P CB -0.072 31.651 31.700 0.038 0.000 0.876 215 R N -0.740 119.803 120.500 0.072 0.000 2.310 215 R HA 0.171 4.511 4.340 -0.000 0.000 0.202 215 R C 0.558 176.919 176.300 0.102 0.000 0.933 215 R CA -0.029 56.114 56.100 0.071 0.000 1.054 215 R CB -0.238 30.097 30.300 0.058 0.000 0.985 215 R HN 0.259 nan 8.270 nan 0.000 0.489 216 I N 3.344 123.995 120.570 0.134 0.000 2.421 216 I HA -0.056 4.114 4.170 -0.000 0.000 0.291 216 I C 0.280 176.478 176.117 0.136 0.000 1.089 216 I CA 0.205 61.608 61.300 0.172 0.000 1.354 216 I CB 0.614 38.756 38.000 0.236 0.000 1.413 216 I HN 0.114 nan 8.210 nan 0.000 0.513 217 D N 6.255 126.730 120.400 0.124 0.000 2.623 217 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 217 D C -0.181 176.179 176.300 0.100 0.000 1.294 217 D CA -0.101 53.957 54.000 0.098 0.000 0.824 217 D CB 0.033 40.879 40.800 0.076 0.000 1.070 217 D HN 0.221 nan 8.370 nan 0.000 0.487 218 V N -3.889 116.102 119.914 0.127 0.000 3.126 218 V HA 0.762 4.882 4.120 -0.000 0.000 0.314 218 V C -2.816 173.373 176.094 0.158 0.000 1.138 218 V CA -2.471 59.903 62.300 0.124 0.000 1.034 218 V CB 1.174 33.070 31.823 0.123 0.000 1.075 218 V HN -0.274 nan 8.190 nan 0.000 0.442 219 P HA 0.500 nan 4.420 nan 0.000 0.266 219 P C -0.590 176.946 177.300 0.393 0.000 1.195 219 P CA 0.473 63.717 63.100 0.240 0.000 0.768 219 P CB 0.557 32.364 31.700 0.178 0.000 0.838 220 A N 2.531 125.570 122.820 0.365 0.000 2.498 220 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 220 A C -1.666 175.834 177.584 -0.140 0.000 1.075 220 A CA -0.612 51.554 52.037 0.216 0.000 0.714 220 A CB 1.233 20.368 19.000 0.224 0.000 1.299 220 A HN 0.510 nan 8.150 nan 0.000 0.407 221 L N 1.523 122.425 121.223 -0.535 0.000 2.365 221 L HA 0.806 5.146 4.340 -0.000 0.000 0.273 221 L C -1.367 175.367 176.870 -0.226 0.000 1.000 221 L CA -0.319 54.130 54.840 -0.651 0.000 0.819 221 L CB 1.315 42.605 42.059 -1.282 0.000 1.284 221 L HN 0.572 nan 8.230 nan 0.000 0.418 222 I N 6.224 126.700 120.570 -0.156 0.000 2.410 222 I HA 0.464 4.634 4.170 -0.000 0.000 0.286 222 I C -1.038 174.997 176.117 -0.136 0.000 1.009 222 I CA -0.446 60.809 61.300 -0.075 0.000 1.111 222 I CB 1.798 39.729 38.000 -0.115 0.000 1.262 222 I HN 0.540 nan 8.210 nan 0.000 0.443 223 L N 6.720 127.903 121.223 -0.067 0.000 2.408 223 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 223 L C -1.492 175.364 176.870 -0.024 0.000 0.986 223 L CA -0.326 54.438 54.840 -0.128 0.000 0.820 223 L CB 2.114 44.113 42.059 -0.099 0.000 1.303 223 L HN 0.629 nan 8.230 nan 0.000 0.411 224 H N 1.749 120.713 119.070 -0.177 0.000 3.064 224 H HA 0.603 5.159 4.556 -0.000 0.000 0.352 224 H C -0.561 174.691 175.328 -0.127 0.000 1.260 224 H CA -0.077 55.908 56.048 -0.105 0.000 1.160 224 H CB 2.070 31.798 29.762 -0.057 0.000 1.879 224 H HN 0.774 nan 8.280 nan 0.000 0.544 225 G N 0.277 109.051 108.800 -0.043 0.000 2.377 225 G HA2 0.294 4.254 3.960 -0.000 0.000 0.299 225 G HA3 0.294 4.254 3.960 -0.000 0.000 0.299 225 G C 0.914 175.851 174.900 0.062 0.000 1.150 225 G CA 0.045 45.106 45.100 -0.065 0.000 0.847 225 G HN 0.730 nan 8.290 nan 0.000 0.501 226 T N -0.807 113.746 114.554 -0.002 0.000 3.148 226 T HA 0.105 4.455 4.350 -0.000 0.000 0.253 226 T C 1.694 176.404 174.700 0.017 0.000 1.134 226 T CA 0.846 62.960 62.100 0.023 0.000 1.051 226 T CB 0.367 69.237 68.868 0.003 0.000 0.959 226 T HN 0.540 nan 8.240 nan 0.000 0.525 227 G N 0.625 109.424 108.800 -0.002 0.000 3.434 227 G HA2 0.145 4.105 3.960 -0.000 0.000 0.258 227 G HA3 0.145 4.105 3.960 -0.000 0.000 0.258 227 G C -0.063 174.843 174.900 0.009 0.000 1.128 227 G CA -0.444 44.657 45.100 0.003 0.000 0.792 227 G HN 0.430 nan 8.290 nan 0.000 0.539 228 D N 0.750 121.170 120.400 0.033 0.000 2.382 228 D HA 0.107 4.747 4.640 -0.000 0.000 0.259 228 D C 1.214 177.519 176.300 0.008 0.000 1.224 228 D CA -0.025 53.997 54.000 0.036 0.000 0.894 228 D CB 0.725 41.602 40.800 0.127 0.000 1.127 228 D HN 0.195 nan 8.370 nan 0.000 0.487 229 R N 2.010 122.488 120.500 -0.036 0.000 2.312 229 R HA 0.072 4.412 4.340 -0.000 0.000 0.205 229 R C 1.388 177.629 176.300 -0.098 0.000 0.904 229 R CA 0.160 56.230 56.100 -0.051 0.000 1.052 229 R CB 0.516 30.793 30.300 -0.039 0.000 1.014 229 R HN 0.356 nan 8.270 nan 0.000 0.503 230 T N 0.611 115.049 114.554 -0.194 0.000 2.925 230 T HA 0.202 4.552 4.350 -0.000 0.000 0.245 230 T C 0.660 175.208 174.700 -0.254 0.000 1.025 230 T CA 0.582 62.492 62.100 -0.317 0.000 1.149 230 T CB 0.317 68.746 68.868 -0.731 0.000 0.866 230 T HN 0.002 nan 8.240 nan 0.000 0.437 231 L N 2.774 123.860 121.223 -0.228 0.000 2.384 231 L HA 0.393 4.733 4.340 -0.000 0.000 0.261 231 L C -2.842 174.093 176.870 0.109 0.000 1.024 231 L CA -2.218 52.606 54.840 -0.027 0.000 0.899 231 L CB 1.446 43.526 42.059 0.034 0.000 1.243 231 L HN -0.065 nan 8.230 nan 0.000 0.449 232 P HA 0.035 nan 4.420 nan 0.000 0.265 232 P C 1.058 178.330 177.300 -0.046 0.000 1.193 232 P CA 0.206 63.308 63.100 0.003 0.000 0.765 232 P CB 1.212 32.884 31.700 -0.047 0.000 0.823 233 I N 2.495 123.022 120.570 -0.072 0.000 2.361 233 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 233 I C 1.656 177.686 176.117 -0.145 0.000 1.133 233 I CA 1.458 62.604 61.300 -0.256 0.000 1.413 233 I CB 0.112 38.041 38.000 -0.117 0.000 1.073 233 I HN 0.352 nan 8.210 nan 0.000 0.424 234 E N 0.761 120.919 120.200 -0.069 0.000 2.268 234 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 234 E C 1.210 177.785 176.600 -0.041 0.000 0.995 234 E CA 1.006 57.381 56.400 -0.041 0.000 0.836 234 E CB -0.264 29.418 29.700 -0.030 0.000 0.763 234 E HN 0.686 nan 8.360 nan 0.000 0.491 235 N N -0.724 117.945 118.700 -0.053 0.000 2.236 235 N HA -0.019 4.721 4.740 -0.000 0.000 0.196 235 N C 1.086 176.583 175.510 -0.021 0.000 1.114 235 N CA 0.777 53.805 53.050 -0.036 0.000 0.859 235 N CB 0.723 39.186 38.487 -0.041 0.000 0.982 235 N HN 0.121 nan 8.380 nan 0.000 0.493 236 T N -3.274 111.247 114.554 -0.054 0.000 3.216 236 T HA 0.391 4.741 4.350 -0.000 0.000 0.167 236 T C 1.903 176.607 174.700 0.006 0.000 0.905 236 T CA 0.269 62.350 62.100 -0.032 0.000 1.042 236 T CB -0.700 68.147 68.868 -0.034 0.000 1.787 236 T HN -0.097 nan 8.240 nan 0.000 0.355 237 A N 1.553 124.299 122.820 -0.124 0.000 1.933 237 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 237 A C 2.486 180.190 177.584 0.201 0.000 1.175 237 A CA 1.461 53.575 52.037 0.128 0.000 0.628 237 A CB -0.839 18.168 19.000 0.011 0.000 0.814 237 A HN 0.570 nan 8.150 nan 0.000 0.444 238 R N -0.817 119.735 120.500 0.087 0.000 2.189 238 R HA -0.020 4.320 4.340 -0.000 0.000 0.218 238 R C 1.789 178.124 176.300 0.058 0.000 1.074 238 R CA 1.221 57.366 56.100 0.075 0.000 0.991 238 R CB -0.243 30.087 30.300 0.051 0.000 0.883 238 R HN 0.439 nan 8.270 nan 0.000 0.457 239 V N 0.081 120.037 119.914 0.071 0.000 2.535 239 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 239 V C 1.854 178.030 176.094 0.136 0.000 1.045 239 V CA 1.002 63.342 62.300 0.066 0.000 1.058 239 V CB -0.532 31.320 31.823 0.049 0.000 0.689 239 V HN 0.189 nan 8.190 nan 0.000 0.461 240 F N 1.616 121.557 119.950 -0.015 0.000 2.171 240 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 240 F C 2.465 178.257 175.800 -0.014 0.000 1.090 240 F CA 2.063 60.046 58.000 -0.029 0.000 1.293 240 F CB -0.861 38.113 39.000 -0.044 0.000 1.013 240 F HN 0.368 nan 8.300 nan 0.000 0.486 241 H N 0.448 119.483 119.070 -0.058 0.000 2.421 241 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 241 H C 2.037 177.253 175.328 -0.187 0.000 1.087 241 H CA 2.085 57.952 56.048 -0.302 0.000 1.330 241 H CB -0.194 29.119 29.762 -0.748 0.000 1.388 241 H HN 0.246 nan 8.280 nan 0.000 0.526 242 K N -0.559 119.736 120.400 -0.177 0.000 2.228 242 K HA 0.108 4.428 4.320 -0.000 0.000 0.202 242 K C 2.207 178.754 176.600 -0.089 0.000 1.051 242 K CA 0.711 56.878 56.287 -0.201 0.000 0.960 242 K CB 0.183 32.607 32.500 -0.127 0.000 0.743 242 K HN 0.322 nan 8.250 nan 0.000 0.458 243 A N 0.506 123.332 122.820 0.010 0.000 2.067 243 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 243 A C 0.962 178.582 177.584 0.060 0.000 1.156 243 A CA 0.707 52.778 52.037 0.056 0.000 0.683 243 A CB 0.208 19.285 19.000 0.127 0.000 0.808 243 A HN 0.192 nan 8.150 nan 0.000 0.455 244 L N 0.376 121.619 121.223 0.032 0.000 2.551 244 L HA 0.360 4.700 4.340 -0.000 0.000 0.248 244 L C -2.033 174.809 176.870 -0.047 0.000 1.509 244 L CA -1.336 53.505 54.840 0.002 0.000 0.842 244 L CB 1.662 43.706 42.059 -0.025 0.000 1.087 244 L HN -0.028 nan 8.230 nan 0.000 0.512 245 P HA -0.084 nan 4.420 nan 0.000 0.226 245 P C 1.266 178.561 177.300 -0.010 0.000 1.153 245 P CA 0.667 63.714 63.100 -0.089 0.000 0.777 245 P CB 0.570 32.200 31.700 -0.116 0.000 0.794 246 S N -0.640 115.068 115.700 0.014 0.000 2.428 246 S HA 0.105 4.575 4.470 -0.000 0.000 0.230 246 S C 1.176 175.817 174.600 0.068 0.000 1.014 246 S CA 0.265 58.493 58.200 0.046 0.000 0.957 246 S CB -0.713 62.520 63.200 0.054 0.000 0.784 246 S HN 0.237 nan 8.310 nan 0.000 0.499 247 A N 1.400 124.248 122.820 0.047 0.000 2.445 247 A HA 0.370 4.690 4.320 -0.000 0.000 0.242 247 A C 0.127 177.754 177.584 0.073 0.000 1.075 247 A CA -0.303 51.761 52.037 0.045 0.000 0.777 247 A CB 0.058 19.028 19.000 -0.049 0.000 1.013 247 A HN 0.471 nan 8.150 nan 0.000 0.493 248 E N 0.001 120.231 120.200 0.051 0.000 2.414 248 E HA 0.243 4.593 4.350 -0.000 0.000 0.263 248 E C -1.316 175.302 176.600 0.030 0.000 1.000 248 E CA 0.680 57.108 56.400 0.047 0.000 0.914 248 E CB 0.157 29.873 29.700 0.028 0.000 0.948 248 E HN 0.459 nan 8.360 nan 0.000 0.444 249 Y N 3.991 124.222 120.300 -0.115 0.000 2.346 249 Y HA 0.503 5.053 4.550 -0.000 0.000 0.332 249 Y C -1.660 174.141 175.900 -0.166 0.000 0.985 249 Y CA -0.889 57.091 58.100 -0.200 0.000 1.112 249 Y CB 1.280 39.507 38.460 -0.389 0.000 1.170 249 Y HN 0.304 nan 8.280 nan 0.000 0.447 250 V N 6.380 125.892 119.914 -0.671 0.000 2.482 250 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 250 V C -0.851 174.912 176.094 -0.551 0.000 1.026 250 V CA -0.911 61.118 62.300 -0.451 0.000 0.856 250 V CB 1.654 33.334 31.823 -0.238 0.000 1.001 250 V HN 0.743 nan 8.190 nan 0.000 0.424 251 E N 3.213 123.153 120.200 -0.433 0.000 2.175 251 E HA 0.543 4.893 4.350 -0.000 0.000 0.278 251 E C -1.157 175.351 176.600 -0.153 0.000 0.969 251 E CA -0.662 55.574 56.400 -0.273 0.000 0.796 251 E CB 2.670 32.268 29.700 -0.170 0.000 1.104 251 E HN 0.431 nan 8.360 nan 0.000 0.395 252 V N 3.235 123.073 119.914 -0.126 0.000 2.294 252 V HA 0.090 4.210 4.120 -0.000 0.000 0.272 252 V C -0.007 176.019 176.094 -0.112 0.000 1.027 252 V CA -0.691 61.540 62.300 -0.114 0.000 0.823 252 V CB 0.856 32.590 31.823 -0.150 0.000 1.030 252 V HN 0.622 nan 8.190 nan 0.000 0.457 253 E N 3.471 123.635 120.200 -0.060 0.000 2.366 253 E HA 0.421 4.771 4.350 -0.000 0.000 0.266 253 E C 1.267 177.843 176.600 -0.040 0.000 1.015 253 E CA 1.412 57.790 56.400 -0.038 0.000 0.906 253 E CB 0.625 30.321 29.700 -0.007 0.000 0.979 253 E HN 0.903 nan 8.360 nan 0.000 0.443 254 G N 2.612 111.387 108.800 -0.041 0.000 2.205 254 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 254 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 254 G C 0.399 175.242 174.900 -0.094 0.000 0.980 254 G CA 0.154 45.241 45.100 -0.022 0.000 0.632 254 G HN 0.901 nan 8.290 nan 0.000 0.533 255 A N 1.359 124.014 122.820 -0.276 0.000 2.371 255 A HA 0.767 5.087 4.320 -0.000 0.000 0.257 255 A C -0.944 176.525 177.584 -0.191 0.000 1.089 255 A CA -0.439 51.292 52.037 -0.509 0.000 0.794 255 A CB 0.988 19.481 19.000 -0.844 0.000 1.029 255 A HN 0.296 nan 8.150 nan 0.000 0.488 256 P HA 0.175 nan 4.420 nan 0.000 0.306 256 P C 0.263 177.502 177.300 -0.101 0.000 1.309 256 P CA -0.115 62.964 63.100 -0.034 0.000 0.759 256 P CB 0.655 32.393 31.700 0.063 0.000 1.314 257 H N -0.353 118.549 119.070 -0.279 0.000 2.353 257 H HA -0.003 4.552 4.556 -0.000 0.000 0.300 257 H C 1.584 176.637 175.328 -0.458 0.000 1.090 257 H CA 2.280 58.055 56.048 -0.455 0.000 1.327 257 H CB -0.967 28.402 29.762 -0.655 0.000 1.383 257 H HN 0.511 nan 8.280 nan 0.000 0.508 258 G N 0.897 109.356 108.800 -0.569 0.000 3.471 258 G HA2 0.123 4.083 3.960 -0.000 0.000 0.254 258 G HA3 0.123 4.083 3.960 -0.000 0.000 0.254 258 G C 1.247 176.196 174.900 0.081 0.000 1.199 258 G CA 0.200 45.107 45.100 -0.322 0.000 1.683 258 G HN 0.602 nan 8.290 nan 0.000 0.625 259 L N -2.264 118.928 121.223 -0.052 0.000 2.552 259 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 259 L C 1.946 178.807 176.870 -0.014 0.000 1.146 259 L CA 0.330 55.186 54.840 0.028 0.000 0.858 259 L CB -0.223 41.786 42.059 -0.083 0.000 0.969 259 L HN 0.170 nan 8.230 nan 0.000 0.451 260 L N -0.985 120.115 121.223 -0.204 0.000 2.131 260 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 260 L C 2.513 179.372 176.870 -0.019 0.000 1.092 260 L CA 1.562 56.260 54.840 -0.237 0.000 0.759 260 L CB -0.592 41.126 42.059 -0.570 0.000 0.903 260 L HN 0.600 nan 8.230 nan 0.000 0.435 261 W N 1.148 122.414 121.300 -0.057 0.000 2.633 261 W HA -0.128 4.532 4.660 -0.000 0.000 0.295 261 W C 2.631 179.147 176.519 -0.004 0.000 1.133 261 W CA 1.743 59.078 57.345 -0.016 0.000 1.490 261 W CB -0.225 29.243 29.460 0.014 0.000 1.127 261 W HN 0.249 nan 8.180 nan 0.000 0.538 262 T N -1.906 112.831 114.554 0.305 0.000 2.867 262 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 262 T C 0.506 175.160 174.700 -0.076 0.000 1.057 262 T CA 1.356 63.565 62.100 0.181 0.000 1.136 262 T CB -0.565 68.510 68.868 0.344 0.000 0.874 262 T HN 0.136 nan 8.240 nan 0.000 0.466 263 H N -0.078 118.976 119.070 -0.027 0.000 2.587 263 H HA 0.751 5.307 4.556 -0.000 0.000 0.245 263 H C 1.503 176.781 175.328 -0.084 0.000 1.238 263 H CA -0.184 55.833 56.048 -0.053 0.000 0.963 263 H CB 0.129 29.870 29.762 -0.035 0.000 1.904 263 H HN 0.372 nan 8.280 nan 0.000 0.584 264 A N 0.443 123.214 122.820 -0.081 0.000 1.908 264 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 264 A C 2.061 179.602 177.584 -0.073 0.000 1.181 264 A CA 1.500 53.474 52.037 -0.107 0.000 0.627 264 A CB 0.065 18.927 19.000 -0.229 0.000 0.818 264 A HN 0.340 nan 8.150 nan 0.000 0.445 265 E N 0.098 120.247 120.200 -0.085 0.000 2.077 265 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 265 E C 1.882 178.470 176.600 -0.020 0.000 0.989 265 E CA 1.595 57.962 56.400 -0.056 0.000 0.800 265 E CB -0.386 29.274 29.700 -0.067 0.000 0.746 265 E HN 0.740 nan 8.360 nan 0.000 0.452 266 E N 0.272 120.474 120.200 0.004 0.000 2.107 266 E HA -0.075 4.274 4.350 -0.000 0.000 0.191 266 E C 2.208 178.812 176.600 0.007 0.000 0.982 266 E CA 0.463 56.873 56.400 0.017 0.000 0.809 266 E CB -0.116 29.616 29.700 0.053 0.000 0.756 266 E HN -0.005 nan 8.360 nan 0.000 0.459 267 V N 1.649 121.568 119.914 0.009 0.000 2.307 267 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 267 V C 1.658 177.760 176.094 0.013 0.000 1.045 267 V CA 1.770 64.073 62.300 0.005 0.000 1.024 267 V CB -0.498 31.325 31.823 0.001 0.000 0.651 267 V HN 0.288 nan 8.190 nan 0.000 0.449 268 N N 0.091 118.795 118.700 0.007 0.000 2.120 268 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 268 N C 1.900 177.420 175.510 0.017 0.000 1.024 268 N CA 1.936 54.993 53.050 0.013 0.000 0.852 268 N CB -0.765 37.721 38.487 -0.001 0.000 1.003 268 N HN 0.438 nan 8.380 nan 0.000 0.424 269 T N 0.862 115.422 114.554 0.011 0.000 2.720 269 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 269 T C 1.935 176.652 174.700 0.028 0.000 1.037 269 T CA 1.472 63.583 62.100 0.017 0.000 1.144 269 T CB -0.346 68.527 68.868 0.009 0.000 0.864 269 T HN 0.364 nan 8.240 nan 0.000 0.444 270 A N 0.838 123.670 122.820 0.020 0.000 1.930 270 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 270 A C 2.195 179.817 177.584 0.063 0.000 1.175 270 A CA 0.964 53.016 52.037 0.026 0.000 0.627 270 A CB -0.666 18.326 19.000 -0.014 0.000 0.815 270 A HN 0.356 nan 8.150 nan 0.000 0.443 271 L N -0.248 121.007 121.223 0.055 0.000 2.027 271 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 271 L C 2.346 179.266 176.870 0.082 0.000 1.074 271 L CA 1.513 56.403 54.840 0.084 0.000 0.745 271 L CB -0.641 41.441 42.059 0.039 0.000 0.898 271 L HN 0.399 nan 8.230 nan 0.000 0.433 272 L N -1.203 120.049 121.223 0.048 0.000 2.131 272 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 272 L C 2.557 179.470 176.870 0.072 0.000 1.092 272 L CA 1.039 55.910 54.840 0.051 0.000 0.759 272 L CB -0.759 41.337 42.059 0.061 0.000 0.903 272 L HN 0.313 nan 8.230 nan 0.000 0.435 273 A N -0.251 122.620 122.820 0.085 0.000 1.898 273 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 273 A C 2.134 179.790 177.584 0.120 0.000 1.181 273 A CA 1.344 53.434 52.037 0.088 0.000 0.620 273 A CB -0.707 18.344 19.000 0.085 0.000 0.819 273 A HN 0.406 nan 8.150 nan 0.000 0.442 274 F N 0.500 120.447 119.950 -0.005 0.000 2.259 274 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 274 F C 1.744 177.538 175.800 -0.010 0.000 1.088 274 F CA 1.151 59.148 58.000 -0.006 0.000 1.358 274 F CB -0.213 38.777 39.000 -0.017 0.000 1.040 274 F HN 0.116 nan 8.300 nan 0.000 0.505 275 L N -0.226 120.913 121.223 -0.140 0.000 2.201 275 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 275 L C 2.598 179.412 176.870 -0.092 0.000 1.105 275 L CA 0.999 55.702 54.840 -0.229 0.000 0.775 275 L CB -0.960 40.953 42.059 -0.243 0.000 0.913 275 L HN 0.229 nan 8.230 nan 0.000 0.440 276 A N -0.606 122.203 122.820 -0.018 0.000 2.123 276 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 276 A C 1.328 178.892 177.584 -0.033 0.000 1.152 276 A CA 0.422 52.468 52.037 0.016 0.000 0.728 276 A CB -0.076 18.949 19.000 0.042 0.000 0.814 276 A HN 0.204 nan 8.150 nan 0.000 0.464 277 K N 0.000 120.352 120.400 -0.081 0.000 2.780 277 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 277 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 277 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543