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 2fwo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFIAVGYVDD TQFVRFDSDA DNPRFEPRAP DATA SEQUENCE WMEQEGPEYW EEQTQRAKSD EQWFRVSLRT AQRYYNQSKG GSHTFQRMFG DATA SEQUENCE cDVGSDWRLL RGYQQFAYDG RDYIALNEDL KTWTAADTAA LITRRKWEQA DATA SEQUENCE GDAEYYRAYL EGEcVEWLRR YLELGNETLL RTDSPKAHVT YHPRSQVDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEDLTQDMEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE LGKEQNYTcH VHHKGLPEPL TLRWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.801 174.900 -0.166 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 P HA 0.572 nan 4.420 nan 0.000 0.281 2 P C -1.338 175.657 177.300 -0.508 0.000 1.249 2 P CA 0.020 62.965 63.100 -0.260 0.000 0.810 2 P CB 1.565 33.187 31.700 -0.129 0.000 1.008 3 H N -0.748 118.217 119.070 -0.174 0.000 2.949 3 H HA 0.576 5.132 4.556 -0.000 0.000 0.356 3 H C -0.294 174.957 175.328 -0.129 0.000 1.212 3 H CA -0.456 55.495 56.048 -0.162 0.000 1.136 3 H CB 2.231 31.838 29.762 -0.258 0.000 1.869 3 H HN 0.609 nan 8.280 nan 0.000 0.556 4 S N 0.797 116.550 115.700 0.088 0.000 2.550 4 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 4 S C -1.688 172.952 174.600 0.066 0.000 1.145 4 S CA -0.872 57.366 58.200 0.063 0.000 0.852 4 S CB 2.284 65.529 63.200 0.075 0.000 1.119 4 S HN 0.340 nan 8.310 nan 0.000 0.465 5 L N 1.699 122.971 121.223 0.081 0.000 2.376 5 L HA 0.764 5.104 4.340 -0.000 0.000 0.275 5 L C -1.012 175.890 176.870 0.052 0.000 0.987 5 L CA -0.282 54.604 54.840 0.077 0.000 0.828 5 L CB 1.399 43.553 42.059 0.159 0.000 1.249 5 L HN 0.828 nan 8.230 nan 0.000 0.409 6 R N 4.264 124.743 120.500 -0.035 0.000 2.744 6 R HA 0.510 4.850 4.340 -0.000 0.000 0.279 6 R C -1.788 174.253 176.300 -0.432 0.000 0.977 6 R CA -0.662 55.326 56.100 -0.187 0.000 0.906 6 R CB 2.078 32.346 30.300 -0.053 0.000 1.197 6 R HN 0.534 nan 8.270 nan 0.000 0.463 7 Y N 1.166 121.112 120.300 -0.590 0.000 2.346 7 Y HA 0.430 4.980 4.550 -0.000 0.000 0.332 7 Y C -0.573 174.908 175.900 -0.698 0.000 0.985 7 Y CA -0.660 57.090 58.100 -0.585 0.000 1.112 7 Y CB 1.535 39.298 38.460 -1.161 0.000 1.170 7 Y HN 0.380 nan 8.280 nan 0.000 0.447 8 F N 3.270 123.257 119.950 0.062 0.000 2.325 8 F HA 0.520 5.047 4.527 -0.000 0.000 0.369 8 F C -0.331 175.487 175.800 0.031 0.000 1.095 8 F CA -1.045 56.983 58.000 0.046 0.000 1.082 8 F CB 0.884 39.929 39.000 0.074 0.000 1.289 8 F HN 0.075 nan 8.300 nan 0.000 0.462 9 V N 2.861 122.836 119.914 0.102 0.000 2.427 9 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 9 V C 0.054 176.036 176.094 -0.187 0.000 1.034 9 V CA -0.333 61.903 62.300 -0.108 0.000 0.893 9 V CB 1.792 33.569 31.823 -0.076 0.000 0.982 9 V HN 0.733 nan 8.190 nan 0.000 0.452 10 T N 3.689 118.021 114.554 -0.371 0.000 2.876 10 T HA 0.793 5.143 4.350 -0.000 0.000 0.289 10 T C -0.474 173.989 174.700 -0.396 0.000 1.014 10 T CA -0.456 61.499 62.100 -0.243 0.000 0.986 10 T CB 1.804 70.616 68.868 -0.094 0.000 1.021 10 T HN 0.935 nan 8.240 nan 0.000 0.458 11 A N 2.299 125.026 122.820 -0.155 0.000 2.414 11 A HA 0.723 5.043 4.320 -0.000 0.000 0.286 11 A C -1.111 176.581 177.584 0.179 0.000 1.073 11 A CA -0.627 51.405 52.037 -0.009 0.000 0.727 11 A CB 1.013 20.008 19.000 -0.007 0.000 1.215 11 A HN 0.662 nan 8.150 nan 0.000 0.430 12 V N 2.183 122.178 119.914 0.136 0.000 2.588 12 V HA 0.616 4.736 4.120 -0.000 0.000 0.304 12 V C 0.602 176.772 176.094 0.127 0.000 1.042 12 V CA -0.487 61.888 62.300 0.125 0.000 0.877 12 V CB 1.727 33.581 31.823 0.051 0.000 0.996 12 V HN 1.094 nan 8.190 nan 0.000 0.425 13 S N 4.611 120.394 115.700 0.138 0.000 2.580 13 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 13 S C -0.106 174.524 174.600 0.051 0.000 1.329 13 S CA -0.669 57.602 58.200 0.117 0.000 1.036 13 S CB 0.736 64.026 63.200 0.151 0.000 0.919 13 S HN 0.712 nan 8.310 nan 0.000 0.515 14 R N 2.119 122.648 120.500 0.048 0.000 2.415 14 R HA 0.345 4.685 4.340 -0.000 0.000 0.292 14 R C -2.747 173.565 176.300 0.020 0.000 1.295 14 R CA -1.850 54.262 56.100 0.021 0.000 1.137 14 R CB 1.425 31.739 30.300 0.024 0.000 1.135 14 R HN 0.596 nan 8.270 nan 0.000 0.560 15 P HA -0.019 nan 4.420 nan 0.000 0.265 15 P C 0.497 177.802 177.300 0.009 0.000 1.222 15 P CA 0.716 63.824 63.100 0.014 0.000 0.767 15 P CB 0.941 32.642 31.700 0.002 0.000 0.801 16 G N 3.091 111.899 108.800 0.014 0.000 2.221 16 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.265 16 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.265 16 G C 0.289 175.193 174.900 0.007 0.000 1.041 16 G CA 0.083 45.189 45.100 0.010 0.000 0.807 16 G HN 0.571 nan 8.290 nan 0.000 0.502 17 L N -0.954 120.275 121.223 0.010 0.000 3.410 17 L HA 0.492 4.832 4.340 -0.000 0.000 0.309 17 L C 1.345 178.223 176.870 0.013 0.000 1.254 17 L CA 0.296 55.141 54.840 0.008 0.000 1.048 17 L CB 0.281 42.343 42.059 0.006 0.000 1.442 17 L HN 1.260 nan 8.230 nan 0.000 0.615 18 G N 0.473 109.284 108.800 0.017 0.000 2.582 18 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.222 18 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.222 18 G C -0.536 174.383 174.900 0.033 0.000 1.311 18 G CA -0.838 44.275 45.100 0.021 0.000 0.915 18 G HN 0.025 nan 8.290 nan 0.000 0.528 19 E N 1.578 121.801 120.200 0.038 0.000 2.425 19 E HA 0.314 4.664 4.350 -0.000 0.000 0.258 19 E C -1.655 174.987 176.600 0.071 0.000 1.151 19 E CA -0.596 55.837 56.400 0.056 0.000 0.958 19 E CB 0.233 29.966 29.700 0.056 0.000 0.968 19 E HN 0.479 nan 8.360 nan 0.000 0.451 20 P HA 0.111 nan 4.420 nan 0.000 0.274 20 P C -0.347 177.035 177.300 0.137 0.000 1.231 20 P CA -0.188 62.985 63.100 0.122 0.000 0.790 20 P CB 0.741 32.542 31.700 0.169 0.000 0.951 21 R N 2.227 122.795 120.500 0.113 0.000 2.234 21 R HA 0.308 4.648 4.340 -0.000 0.000 0.324 21 R C -0.982 175.407 176.300 0.149 0.000 1.054 21 R CA -0.519 55.647 56.100 0.109 0.000 0.912 21 R CB -0.092 30.237 30.300 0.048 0.000 1.030 21 R HN 0.429 nan 8.270 nan 0.000 0.455 22 F N 6.822 126.796 119.950 0.040 0.000 2.375 22 F HA 0.466 4.993 4.527 -0.000 0.000 0.361 22 F C -0.968 174.876 175.800 0.074 0.000 1.117 22 F CA -0.670 57.349 58.000 0.031 0.000 1.037 22 F CB 0.658 39.708 39.000 0.082 0.000 1.192 22 F HN 0.343 nan 8.300 nan 0.000 0.452 23 I N 5.411 125.726 120.570 -0.426 0.000 2.569 23 I HA 0.732 4.902 4.170 -0.000 0.000 0.296 23 I C -0.756 175.121 176.117 -0.400 0.000 1.028 23 I CA -1.041 60.111 61.300 -0.247 0.000 1.082 23 I CB 2.030 39.951 38.000 -0.131 0.000 1.264 23 I HN 0.701 nan 8.210 nan 0.000 0.429 24 A N 5.723 128.467 122.820 -0.127 0.000 2.402 24 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 24 A C -1.264 176.429 177.584 0.181 0.000 1.051 24 A CA -0.471 51.577 52.037 0.018 0.000 0.716 24 A CB 1.486 20.555 19.000 0.115 0.000 1.223 24 A HN 0.390 nan 8.150 nan 0.000 0.425 25 V N 1.618 121.685 119.914 0.256 0.000 2.540 25 V HA 0.787 4.907 4.120 -0.000 0.000 0.302 25 V C 0.653 176.888 176.094 0.234 0.000 1.035 25 V CA -0.191 62.230 62.300 0.202 0.000 0.873 25 V CB 1.939 33.863 31.823 0.168 0.000 0.992 25 V HN 1.200 nan 8.190 nan 0.000 0.428 26 G N 2.845 111.612 108.800 -0.054 0.000 2.415 26 G HA2 0.686 4.646 3.960 -0.000 0.000 0.327 26 G HA3 0.686 4.646 3.960 -0.000 0.000 0.327 26 G C -1.684 173.178 174.900 -0.064 0.000 1.182 26 G CA -0.291 44.601 45.100 -0.345 0.000 0.924 26 G HN 0.456 nan 8.290 nan 0.000 0.470 27 Y N 0.198 120.627 120.300 0.214 0.000 2.570 27 Y HA 0.606 5.156 4.550 -0.000 0.000 0.345 27 Y C -0.121 175.824 175.900 0.075 0.000 1.014 27 Y CA -0.945 57.334 58.100 0.298 0.000 1.063 27 Y CB 2.923 41.528 38.460 0.241 0.000 1.272 27 Y HN 0.361 nan 8.280 nan 0.000 0.477 28 V N 2.891 122.929 119.914 0.207 0.000 2.447 28 V HA 0.339 4.459 4.120 -0.000 0.000 0.292 28 V C -0.591 175.624 176.094 0.201 0.000 1.021 28 V CA -0.909 61.421 62.300 0.049 0.000 0.850 28 V CB 0.847 32.593 31.823 -0.128 0.000 1.005 28 V HN 0.968 nan 8.190 nan 0.000 0.426 29 D N 3.119 123.624 120.400 0.176 0.000 3.639 29 D HA -0.210 4.430 4.640 -0.000 0.000 0.162 29 D C 0.386 176.807 176.300 0.202 0.000 1.054 29 D CA 1.560 55.666 54.000 0.177 0.000 1.085 29 D CB -0.326 40.618 40.800 0.240 0.000 0.547 29 D HN 0.692 nan 8.370 nan 0.000 0.595 30 D N 0.683 121.233 120.400 0.249 0.000 2.491 30 D HA 0.181 4.821 4.640 -0.000 0.000 0.228 30 D C -0.278 176.386 176.300 0.607 0.000 1.183 30 D CA 0.376 54.572 54.000 0.327 0.000 0.827 30 D CB 0.231 41.148 40.800 0.195 0.000 0.989 30 D HN 0.061 nan 8.370 nan 0.000 0.494 31 T N 0.613 115.525 114.554 0.598 0.000 2.807 31 T HA 0.220 4.570 4.350 -0.000 0.000 0.279 31 T C -0.081 174.919 174.700 0.500 0.000 0.993 31 T CA -0.597 61.825 62.100 0.536 0.000 0.970 31 T CB 2.787 71.930 68.868 0.460 0.000 0.950 31 T HN -0.076 nan 8.240 nan 0.000 0.441 32 Q N 2.048 122.011 119.800 0.273 0.000 2.261 32 Q HA 0.390 4.730 4.340 -0.000 0.000 0.252 32 Q C -0.428 175.594 176.000 0.037 0.000 0.915 32 Q CA -0.441 55.253 55.803 -0.181 0.000 0.915 32 Q CB 0.415 28.913 28.738 -0.399 0.000 1.204 32 Q HN 0.807 nan 8.270 nan 0.000 0.421 33 F N 2.390 122.161 119.950 -0.298 0.000 2.880 33 F HA 0.315 4.842 4.527 -0.000 0.000 0.346 33 F C -0.722 174.942 175.800 -0.226 0.000 1.054 33 F CA -0.391 57.400 58.000 -0.349 0.000 1.151 33 F CB 0.177 38.891 39.000 -0.477 0.000 1.066 33 F HN 0.166 nan 8.300 nan 0.000 0.566 34 V N 0.402 119.859 119.914 -0.760 0.000 3.147 34 V HA 0.937 5.057 4.120 -0.000 0.000 0.306 34 V C -1.110 175.009 176.094 0.042 0.000 1.209 34 V CA -1.036 61.034 62.300 -0.384 0.000 1.023 34 V CB 1.957 33.359 31.823 -0.703 0.000 1.059 34 V HN 0.662 nan 8.190 nan 0.000 0.435 35 R N 1.801 122.523 120.500 0.370 0.000 2.663 35 R HA 0.840 5.180 4.340 -0.000 0.000 0.267 35 R C -2.201 174.002 176.300 -0.162 0.000 1.038 35 R CA -0.579 55.628 56.100 0.177 0.000 0.886 35 R CB 1.451 31.748 30.300 -0.004 0.000 1.249 35 R HN 1.239 nan 8.270 nan 0.000 0.463 36 F N 1.629 121.263 119.950 -0.526 0.000 2.573 36 F HA 0.550 5.077 4.527 -0.000 0.000 0.316 36 F C -1.701 173.956 175.800 -0.239 0.000 1.148 36 F CA -0.640 57.007 58.000 -0.589 0.000 0.940 36 F CB 2.327 40.707 39.000 -1.034 0.000 1.214 36 F HN 0.704 nan 8.300 nan 0.000 0.448 37 D N 3.175 123.154 120.400 -0.702 0.000 2.575 37 D HA 0.158 4.798 4.640 -0.000 0.000 0.250 37 D C 0.704 176.730 176.300 -0.457 0.000 1.279 37 D CA 0.187 53.967 54.000 -0.368 0.000 0.925 37 D CB 2.079 42.735 40.800 -0.240 0.000 1.261 37 D HN 0.584 nan 8.370 nan 0.000 0.567 38 S N 2.602 118.206 115.700 -0.160 0.000 2.402 38 S HA -0.219 4.251 4.470 -0.000 0.000 0.233 38 S C 1.072 175.614 174.600 -0.096 0.000 1.030 38 S CA 1.061 59.224 58.200 -0.061 0.000 1.003 38 S CB 0.036 63.338 63.200 0.170 0.000 0.813 38 S HN 0.365 nan 8.310 nan 0.000 0.477 39 D N 1.988 122.335 120.400 -0.088 0.000 2.349 39 D HA 0.463 5.103 4.640 -0.000 0.000 0.224 39 D C 0.761 176.996 176.300 -0.107 0.000 1.029 39 D CA 0.552 54.507 54.000 -0.075 0.000 0.879 39 D CB 0.078 40.847 40.800 -0.052 0.000 0.906 39 D HN 0.645 nan 8.370 nan 0.000 0.528 40 A N 0.127 122.845 122.820 -0.169 0.000 2.259 40 A HA 0.283 4.603 4.320 -0.000 0.000 0.278 40 A C 0.002 177.499 177.584 -0.144 0.000 1.107 40 A CA -0.492 51.442 52.037 -0.172 0.000 0.828 40 A CB 0.543 19.395 19.000 -0.247 0.000 1.111 40 A HN -0.072 nan 8.150 nan 0.000 0.498 41 D N 1.387 121.714 120.400 -0.122 0.000 2.313 41 D HA 0.273 4.913 4.640 -0.000 0.000 0.239 41 D C -0.339 175.899 176.300 -0.104 0.000 1.142 41 D CA 0.530 54.473 54.000 -0.094 0.000 0.847 41 D CB 0.708 41.464 40.800 -0.073 0.000 1.082 41 D HN 0.586 nan 8.370 nan 0.000 0.480 42 N N 2.305 120.951 118.700 -0.091 0.000 2.688 42 N HA -0.121 4.619 4.740 -0.000 0.000 0.261 42 N C -2.751 172.686 175.510 -0.122 0.000 1.116 42 N CA -0.220 52.783 53.050 -0.078 0.000 0.689 42 N CB -0.809 37.642 38.487 -0.060 0.000 0.882 42 N HN 0.189 nan 8.380 nan 0.000 0.554 43 P HA 0.117 nan 4.420 nan 0.000 0.263 43 P C -0.394 176.812 177.300 -0.158 0.000 1.175 43 P CA 0.699 63.575 63.100 -0.373 0.000 0.761 43 P CB 0.402 31.879 31.700 -0.372 0.000 0.794 44 R N 0.843 121.206 120.500 -0.229 0.000 3.112 44 R HA 0.340 4.680 4.340 -0.000 0.000 0.271 44 R C -1.524 174.894 176.300 0.196 0.000 1.008 44 R CA -0.880 55.331 56.100 0.185 0.000 0.903 44 R CB -0.127 30.235 30.300 0.103 0.000 1.267 44 R HN 0.063 nan 8.270 nan 0.000 0.514 45 F N 1.652 121.837 119.950 0.392 0.000 2.518 45 F HA 0.280 4.807 4.527 0.000 0.000 0.359 45 F C 0.399 176.287 175.800 0.147 0.000 1.118 45 F CA 0.929 59.133 58.000 0.341 0.000 1.287 45 F CB 0.946 40.163 39.000 0.362 0.000 1.132 45 F HN 0.485 nan 8.300 nan 0.000 0.587 46 E N 4.347 124.726 120.200 0.299 0.000 2.367 46 E HA 0.349 4.699 4.350 -0.000 0.000 0.273 46 E C -2.599 173.944 176.600 -0.096 0.000 0.903 46 E CA -2.149 54.139 56.400 -0.186 0.000 0.764 46 E CB 2.319 31.910 29.700 -0.181 0.000 1.252 46 E HN 0.220 nan 8.360 nan 0.000 0.446 47 P HA 0.223 nan 4.420 nan 0.000 0.277 47 P C -0.323 176.906 177.300 -0.117 0.000 1.240 47 P CA -0.379 62.693 63.100 -0.047 0.000 0.798 47 P CB 1.307 32.980 31.700 -0.046 0.000 0.979 48 R N 0.026 120.444 120.500 -0.136 0.000 2.517 48 R HA 0.374 4.714 4.340 -0.000 0.000 0.265 48 R C 0.548 176.753 176.300 -0.157 0.000 0.921 48 R CA -0.130 55.889 56.100 -0.135 0.000 1.054 48 R CB 0.296 30.519 30.300 -0.128 0.000 1.340 48 R HN 0.526 nan 8.270 nan 0.000 0.551 49 A N 1.632 124.290 122.820 -0.270 0.000 2.320 49 A HA 0.605 4.925 4.320 -0.000 0.000 0.334 49 A C -1.895 175.492 177.584 -0.328 0.000 1.147 49 A CA -1.391 50.410 52.037 -0.393 0.000 0.820 49 A CB 1.262 19.659 19.000 -1.006 0.000 1.218 49 A HN -0.177 nan 8.150 nan 0.000 0.482 50 P HA -0.121 nan 4.420 nan 0.000 0.215 50 P C 1.347 178.671 177.300 0.041 0.000 1.157 50 P CA 1.444 64.537 63.100 -0.012 0.000 0.863 50 P CB -0.103 31.649 31.700 0.087 0.000 0.787 51 W N -2.150 119.208 121.300 0.097 0.000 2.632 51 W HA 0.013 4.673 4.660 -0.000 0.000 0.248 51 W C 0.812 177.429 176.519 0.164 0.000 1.259 51 W CA 0.444 57.856 57.345 0.112 0.000 1.288 51 W CB -1.399 28.115 29.460 0.090 0.000 1.136 51 W HN -0.042 nan 8.180 nan 0.000 0.640 52 M N 1.292 120.795 119.600 -0.163 0.000 2.435 52 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 52 M C 1.699 178.183 176.300 0.307 0.000 1.104 52 M CA 0.919 56.232 55.300 0.022 0.000 1.140 52 M CB -0.984 31.559 32.600 -0.095 0.000 1.372 52 M HN 0.070 nan 8.290 nan 0.000 0.456 53 E N 0.138 120.457 120.200 0.199 0.000 2.463 53 E HA -0.175 4.175 4.350 -0.000 0.000 0.201 53 E C 1.090 177.842 176.600 0.253 0.000 1.045 53 E CA 0.428 56.957 56.400 0.214 0.000 0.872 53 E CB -0.096 29.650 29.700 0.077 0.000 0.797 53 E HN 0.599 nan 8.360 nan 0.000 0.538 54 Q N 0.509 120.461 119.800 0.253 0.000 2.431 54 Q HA 0.016 4.356 4.340 -0.000 0.000 0.210 54 Q C -0.143 175.992 176.000 0.226 0.000 0.958 54 Q CA 0.399 56.336 55.803 0.222 0.000 0.957 54 Q CB 0.338 29.211 28.738 0.225 0.000 1.007 54 Q HN 0.113 nan 8.270 nan 0.000 0.511 55 E N 0.266 120.649 120.200 0.305 0.000 2.191 55 E HA 0.319 4.669 4.350 -0.000 0.000 0.274 55 E C -0.034 176.797 176.600 0.385 0.000 0.948 55 E CA -0.407 56.136 56.400 0.238 0.000 0.802 55 E CB 1.668 31.330 29.700 -0.063 0.000 1.137 55 E HN 0.219 nan 8.360 nan 0.000 0.397 56 G N 2.587 111.547 108.800 0.265 0.000 2.664 56 G HA2 0.066 4.026 3.960 -0.000 0.000 0.242 56 G HA3 0.066 4.026 3.960 -0.000 0.000 0.242 56 G C -1.284 173.873 174.900 0.428 0.000 1.225 56 G CA -0.757 44.522 45.100 0.298 0.000 0.849 56 G HN 0.305 nan 8.290 nan 0.000 0.581 57 P HA -0.132 nan 4.420 nan 0.000 0.215 57 P C 1.059 178.544 177.300 0.308 0.000 1.153 57 P CA 1.433 64.769 63.100 0.394 0.000 0.853 57 P CB 0.259 32.099 31.700 0.233 0.000 0.788 58 E N -0.493 119.835 120.200 0.213 0.000 2.097 58 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 58 E C 2.195 178.857 176.600 0.103 0.000 1.000 58 E CA 1.170 57.657 56.400 0.146 0.000 0.804 58 E CB -1.572 28.209 29.700 0.135 0.000 0.740 58 E HN 0.360 nan 8.360 nan 0.000 0.454 59 Y N -0.183 120.095 120.300 -0.037 0.000 2.097 59 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 59 Y C 1.717 177.430 175.900 -0.312 0.000 1.152 59 Y CA 1.687 59.633 58.100 -0.257 0.000 1.136 59 Y CB -0.573 37.613 38.460 -0.456 0.000 0.975 59 Y HN 0.075 nan 8.280 nan 0.000 0.498 60 W N 0.667 121.971 121.300 0.007 0.000 2.358 60 W HA -0.140 4.520 4.660 -0.000 0.000 0.303 60 W C 2.501 178.984 176.519 -0.059 0.000 1.208 60 W CA 1.254 58.565 57.345 -0.057 0.000 1.274 60 W CB -0.674 28.845 29.460 0.099 0.000 1.138 60 W HN 0.171 nan 8.180 nan 0.000 0.515 61 E N 1.465 121.777 120.200 0.187 0.000 2.019 61 E HA -0.330 4.020 4.350 -0.000 0.000 0.208 61 E C 1.912 178.523 176.600 0.019 0.000 1.030 61 E CA 2.218 58.682 56.400 0.107 0.000 0.856 61 E CB -0.712 29.038 29.700 0.083 0.000 0.781 61 E HN 0.108 nan 8.360 nan 0.000 0.471 62 E N -0.101 120.068 120.200 -0.051 0.000 2.113 62 E HA -0.298 4.052 4.350 -0.000 0.000 0.210 62 E C 2.125 178.626 176.600 -0.166 0.000 1.040 62 E CA 2.279 58.613 56.400 -0.111 0.000 0.847 62 E CB -0.419 29.200 29.700 -0.136 0.000 0.755 62 E HN 0.340 nan 8.360 nan 0.000 0.459 63 Q N -0.396 119.227 119.800 -0.295 0.000 2.077 63 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 63 Q C 2.415 178.449 176.000 0.057 0.000 0.989 63 Q CA 2.177 57.812 55.803 -0.279 0.000 0.853 63 Q CB -1.011 27.387 28.738 -0.566 0.000 0.907 63 Q HN 0.397 nan 8.270 nan 0.000 0.418 64 T N 1.832 116.474 114.554 0.148 0.000 2.684 64 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 64 T C 1.854 176.551 174.700 -0.005 0.000 1.036 64 T CA 1.212 63.416 62.100 0.174 0.000 1.148 64 T CB -0.124 68.871 68.868 0.211 0.000 0.863 64 T HN 0.244 nan 8.240 nan 0.000 0.436 65 Q N 0.806 120.594 119.800 -0.021 0.000 2.112 65 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 65 Q C 2.525 178.449 176.000 -0.128 0.000 0.987 65 Q CA 1.507 57.272 55.803 -0.064 0.000 0.858 65 Q CB -0.280 28.427 28.738 -0.051 0.000 0.905 65 Q HN 0.540 nan 8.270 nan 0.000 0.420 66 R N -0.099 120.316 120.500 -0.142 0.000 2.066 66 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 66 R C 2.343 178.489 176.300 -0.256 0.000 1.131 66 R CA 1.056 57.047 56.100 -0.182 0.000 0.955 66 R CB -0.395 29.797 30.300 -0.179 0.000 0.851 66 R HN 0.214 nan 8.270 nan 0.000 0.432 67 A N 1.623 124.252 122.820 -0.318 0.000 1.908 67 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 67 A C 1.866 178.913 177.584 -0.894 0.000 1.181 67 A CA 1.410 53.025 52.037 -0.703 0.000 0.627 67 A CB -0.249 17.963 19.000 -1.314 0.000 0.818 67 A HN 0.065 nan 8.150 nan 0.000 0.445 68 K N 0.165 120.227 120.400 -0.564 0.000 2.147 68 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 68 K C 2.285 178.716 176.600 -0.282 0.000 1.049 68 K CA 1.340 57.419 56.287 -0.347 0.000 0.936 68 K CB -0.496 31.921 32.500 -0.139 0.000 0.722 68 K HN 0.474 nan 8.250 nan 0.000 0.446 69 S N 1.520 117.072 115.700 -0.246 0.000 2.355 69 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 69 S C 1.323 175.850 174.600 -0.121 0.000 1.031 69 S CA 1.274 59.382 58.200 -0.154 0.000 0.993 69 S CB -0.145 62.968 63.200 -0.144 0.000 0.859 69 S HN 0.259 nan 8.310 nan 0.000 0.453 70 D N 0.889 121.163 120.400 -0.210 0.000 2.310 70 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 70 D C 1.825 178.067 176.300 -0.096 0.000 0.965 70 D CA 0.502 54.488 54.000 -0.023 0.000 0.879 70 D CB -0.164 40.677 40.800 0.068 0.000 0.921 70 D HN 0.516 nan 8.370 nan 0.000 0.510 71 E N -0.054 119.796 120.200 -0.583 0.000 2.107 71 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 71 E C 1.690 178.274 176.600 -0.026 0.000 0.982 71 E CA 0.693 56.794 56.400 -0.499 0.000 0.809 71 E CB 0.303 29.724 29.700 -0.467 0.000 0.756 71 E HN 0.071 nan 8.360 nan 0.000 0.459 72 Q N -0.442 119.349 119.800 -0.016 0.000 2.049 72 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 72 Q C 1.704 177.755 176.000 0.084 0.000 0.971 72 Q CA 1.126 56.947 55.803 0.030 0.000 0.833 72 Q CB -0.727 28.011 28.738 -0.000 0.000 0.896 72 Q HN 0.447 nan 8.270 nan 0.000 0.434 73 W N 0.439 121.699 121.300 -0.066 0.000 2.325 73 W HA -0.227 4.433 4.660 0.000 0.000 0.299 73 W C 1.567 177.988 176.519 -0.164 0.000 1.215 73 W CA 1.474 58.741 57.345 -0.129 0.000 1.244 73 W CB -0.288 29.072 29.460 -0.166 0.000 1.140 73 W HN 0.075 nan 8.180 nan 0.000 0.523 74 F N -0.206 119.897 119.950 0.256 0.000 2.335 74 F HA 0.028 4.555 4.527 -0.000 0.000 0.296 74 F C 2.494 178.303 175.800 0.014 0.000 1.091 74 F CA 1.479 59.577 58.000 0.163 0.000 1.399 74 F CB -0.738 38.516 39.000 0.422 0.000 1.067 74 F HN -0.313 nan 8.300 nan 0.000 0.520 75 R N -0.141 120.475 120.500 0.193 0.000 2.080 75 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 75 R C 2.129 178.418 176.300 -0.018 0.000 1.137 75 R CA 1.810 57.972 56.100 0.103 0.000 0.943 75 R CB -0.960 29.381 30.300 0.069 0.000 0.846 75 R HN 0.137 nan 8.270 nan 0.000 0.431 76 V N 0.330 120.165 119.914 -0.131 0.000 2.270 76 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 76 V C 2.204 178.089 176.094 -0.348 0.000 1.043 76 V CA 2.009 64.173 62.300 -0.227 0.000 1.014 76 V CB -0.468 31.191 31.823 -0.274 0.000 0.645 76 V HN 0.310 nan 8.190 nan 0.000 0.447 77 S N -0.056 115.276 115.700 -0.613 0.000 2.387 77 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 77 S C 1.899 176.288 174.600 -0.351 0.000 1.035 77 S CA 1.605 59.346 58.200 -0.766 0.000 1.014 77 S CB -0.430 61.868 63.200 -1.502 0.000 0.836 77 S HN 0.439 nan 8.310 nan 0.000 0.466 78 L N 0.652 121.821 121.223 -0.091 0.000 2.141 78 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 78 L C 2.694 179.610 176.870 0.077 0.000 1.094 78 L CA 1.072 56.038 54.840 0.210 0.000 0.763 78 L CB -0.233 42.026 42.059 0.333 0.000 0.908 78 L HN 0.233 nan 8.230 nan 0.000 0.437 79 R N -0.985 119.498 120.500 -0.029 0.000 2.119 79 R HA -0.104 4.236 4.340 -0.000 0.000 0.222 79 R C 2.088 178.303 176.300 -0.142 0.000 1.088 79 R CA 1.530 57.605 56.100 -0.042 0.000 0.984 79 R CB -0.062 30.209 30.300 -0.047 0.000 0.884 79 R HN 0.217 nan 8.270 nan 0.000 0.447 80 T N 0.710 115.100 114.554 -0.274 0.000 2.701 80 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 80 T C 1.807 176.065 174.700 -0.737 0.000 1.040 80 T CA 1.451 63.261 62.100 -0.484 0.000 1.147 80 T CB -0.274 68.239 68.868 -0.591 0.000 0.865 80 T HN 0.424 nan 8.240 nan 0.000 0.426 81 A N 1.147 123.584 122.820 -0.638 0.000 1.972 81 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 81 A C 2.257 179.647 177.584 -0.323 0.000 1.169 81 A CA 1.812 53.446 52.037 -0.672 0.000 0.635 81 A CB -0.741 17.729 19.000 -0.883 0.000 0.810 81 A HN 0.566 nan 8.150 nan 0.000 0.446 82 Q N -0.353 119.354 119.800 -0.154 0.000 2.096 82 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 82 Q C 2.277 178.295 176.000 0.030 0.000 0.982 82 Q CA 1.707 57.516 55.803 0.010 0.000 0.850 82 Q CB -0.103 28.682 28.738 0.077 0.000 0.901 82 Q HN 0.717 nan 8.270 nan 0.000 0.422 83 R N -0.802 119.688 120.500 -0.017 0.000 2.062 83 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 83 R C 2.240 178.603 176.300 0.105 0.000 1.128 83 R CA 1.187 57.316 56.100 0.047 0.000 0.960 83 R CB -0.470 29.859 30.300 0.048 0.000 0.855 83 R HN 0.318 nan 8.270 nan 0.000 0.432 84 Y N 0.086 120.265 120.300 -0.201 0.000 2.181 84 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 84 Y C 1.720 177.361 175.900 -0.431 0.000 1.179 84 Y CA 0.889 58.769 58.100 -0.366 0.000 1.179 84 Y CB -0.649 37.475 38.460 -0.560 0.000 0.973 84 Y HN 0.108 nan 8.280 nan 0.000 0.519 85 Y N -0.772 119.579 120.300 0.086 0.000 2.457 85 Y HA 0.140 4.690 4.550 -0.000 0.000 0.263 85 Y C 1.251 177.169 175.900 0.031 0.000 1.164 85 Y CA -0.167 57.958 58.100 0.041 0.000 1.274 85 Y CB -0.321 38.153 38.460 0.023 0.000 1.097 85 Y HN 0.140 nan 8.280 nan 0.000 0.523 86 N N 1.417 120.195 118.700 0.130 0.000 2.725 86 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 86 N C -0.673 174.900 175.510 0.105 0.000 1.103 86 N CA 0.526 53.632 53.050 0.093 0.000 0.707 86 N CB -0.747 37.783 38.487 0.071 0.000 1.043 86 N HN 0.527 nan 8.380 nan 0.000 0.553 87 Q N 0.015 119.888 119.800 0.122 0.000 2.312 87 Q HA 0.382 4.722 4.340 -0.000 0.000 0.236 87 Q C 0.338 176.413 176.000 0.124 0.000 0.965 87 Q CA -0.278 55.599 55.803 0.124 0.000 0.894 87 Q CB 0.820 29.620 28.738 0.104 0.000 1.225 87 Q HN 0.168 nan 8.270 nan 0.000 0.478 88 S N 0.462 116.242 115.700 0.133 0.000 2.624 88 S HA 0.075 4.545 4.470 -0.000 0.000 0.263 88 S C 0.646 175.321 174.600 0.126 0.000 1.287 88 S CA -0.518 57.746 58.200 0.107 0.000 0.990 88 S CB 0.594 63.844 63.200 0.084 0.000 0.950 88 S HN 0.449 nan 8.310 nan 0.000 0.561 89 K N 0.663 121.116 120.400 0.089 0.000 2.444 89 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 89 K C 1.393 178.035 176.600 0.069 0.000 1.024 89 K CA 0.298 56.636 56.287 0.085 0.000 1.077 89 K CB 0.030 32.566 32.500 0.060 0.000 0.833 89 K HN 0.709 nan 8.250 nan 0.000 0.517 90 G N 0.986 109.820 108.800 0.056 0.000 3.337 90 G HA2 0.107 4.067 3.960 -0.000 0.000 0.246 90 G HA3 0.107 4.067 3.960 -0.000 0.000 0.246 90 G C 0.266 175.168 174.900 0.004 0.000 1.131 90 G CA -0.260 44.857 45.100 0.028 0.000 0.773 90 G HN 0.205 nan 8.290 nan 0.000 0.544 91 G N -0.179 108.625 108.800 0.007 0.000 2.400 91 G HA2 0.444 4.404 3.960 -0.000 0.000 0.333 91 G HA3 0.444 4.404 3.960 -0.000 0.000 0.333 91 G C -0.471 174.269 174.900 -0.266 0.000 1.143 91 G CA -0.247 44.783 45.100 -0.118 0.000 0.914 91 G HN 0.195 nan 8.290 nan 0.000 0.480 92 S N 0.541 116.018 115.700 -0.370 0.000 2.525 92 S HA 0.532 5.002 4.470 -0.000 0.000 0.278 92 S C -0.546 173.686 174.600 -0.613 0.000 1.234 92 S CA -0.718 57.291 58.200 -0.318 0.000 1.058 92 S CB 0.358 63.460 63.200 -0.163 0.000 0.983 92 S HN 0.569 nan 8.310 nan 0.000 0.495 93 H N 2.059 121.133 119.070 0.007 0.000 2.768 93 H HA 0.404 4.960 4.556 -0.000 0.000 0.371 93 H C -0.591 174.705 175.328 -0.053 0.000 1.151 93 H CA -0.503 55.489 56.048 -0.093 0.000 1.165 93 H CB 1.861 31.591 29.762 -0.054 0.000 1.722 93 H HN 0.535 nan 8.280 nan 0.000 0.543 94 T N 2.851 117.358 114.554 -0.078 0.000 2.794 94 T HA 0.315 4.665 4.350 -0.000 0.000 0.280 94 T C -0.626 174.103 174.700 0.048 0.000 0.987 94 T CA -0.384 61.723 62.100 0.012 0.000 0.993 94 T CB 0.409 69.257 68.868 -0.032 0.000 0.939 94 T HN 0.192 nan 8.240 nan 0.000 0.449 95 F N 2.685 122.784 119.950 0.248 0.000 2.467 95 F HA 0.457 4.984 4.527 0.000 0.000 0.336 95 F C 0.172 176.212 175.800 0.400 0.000 1.123 95 F CA -0.868 57.397 58.000 0.443 0.000 0.964 95 F CB 1.740 41.142 39.000 0.670 0.000 1.136 95 F HN 0.458 nan 8.300 nan 0.000 0.447 96 Q N 4.080 124.285 119.800 0.675 0.000 2.306 96 Q HA 0.576 4.916 4.340 -0.000 0.000 0.265 96 Q C -0.926 175.392 176.000 0.529 0.000 1.022 96 Q CA -1.083 54.997 55.803 0.461 0.000 0.853 96 Q CB 2.905 31.809 28.738 0.276 0.000 1.327 96 Q HN 0.590 nan 8.270 nan 0.000 0.449 97 R N 2.236 122.925 120.500 0.315 0.000 2.575 97 R HA 0.565 4.905 4.340 -0.000 0.000 0.293 97 R C -1.696 174.616 176.300 0.020 0.000 0.983 97 R CA -0.706 55.445 56.100 0.085 0.000 0.887 97 R CB 1.338 31.808 30.300 0.284 0.000 1.184 97 R HN 0.630 nan 8.270 nan 0.000 0.445 98 M N 5.538 125.071 119.600 -0.112 0.000 2.465 98 M HA 0.630 5.110 4.480 -0.000 0.000 0.316 98 M C -1.911 174.403 176.300 0.024 0.000 1.121 98 M CA -0.632 54.572 55.300 -0.160 0.000 0.934 98 M CB 1.557 34.062 32.600 -0.157 0.000 1.692 98 M HN 0.528 nan 8.290 nan 0.000 0.444 99 F N 1.193 121.045 119.950 -0.164 0.000 2.769 99 F HA 0.910 5.437 4.527 -0.000 0.000 0.313 99 F C -0.546 175.330 175.800 0.127 0.000 1.146 99 F CA -0.124 57.882 58.000 0.010 0.000 0.934 99 F CB 0.454 39.439 39.000 -0.025 0.000 1.283 99 F HN 1.087 nan 8.300 nan 0.000 0.443 100 G N -0.382 108.658 108.800 0.399 0.000 2.368 100 G HA2 0.556 4.516 3.960 -0.000 0.000 0.269 100 G HA3 0.556 4.516 3.960 -0.000 0.000 0.269 100 G C -1.636 173.494 174.900 0.384 0.000 1.291 100 G CA -0.141 45.164 45.100 0.341 0.000 0.903 100 G HN 2.489 nan 8.290 nan 0.000 0.483 101 c N -1.108 117.667 118.600 0.290 0.000 3.283 101 c HA 0.741 5.311 4.570 -0.000 0.000 0.359 101 c C -1.744 172.443 174.090 0.161 0.000 1.160 101 c CA -1.198 55.264 56.329 0.222 0.000 1.232 101 c CB 1.399 43.990 42.510 0.135 0.000 1.571 101 c HN 0.815 nan 8.230 nan 0.000 0.522 102 D N 1.622 122.100 120.400 0.131 0.000 2.168 102 D HA 0.641 5.281 4.640 -0.000 0.000 0.246 102 D C -0.070 176.225 176.300 -0.009 0.000 1.050 102 D CA 0.089 54.139 54.000 0.083 0.000 0.857 102 D CB 2.164 43.048 40.800 0.140 0.000 1.169 102 D HN 1.148 nan 8.370 nan 0.000 0.453 103 V N -0.867 119.010 119.914 -0.062 0.000 2.735 103 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 103 V C 0.493 176.523 176.094 -0.106 0.000 1.061 103 V CA -0.812 61.419 62.300 -0.115 0.000 0.913 103 V CB 1.536 33.210 31.823 -0.248 0.000 1.005 103 V HN 0.479 nan 8.190 nan 0.000 0.428 104 G N 1.726 110.507 108.800 -0.031 0.000 2.588 104 G HA2 0.398 4.358 3.960 -0.000 0.000 0.278 104 G HA3 0.398 4.358 3.960 -0.000 0.000 0.278 104 G C 0.673 175.674 174.900 0.170 0.000 1.307 104 G CA 0.081 45.204 45.100 0.039 0.000 1.016 104 G HN 0.985 nan 8.290 nan 0.000 0.503 105 S N -0.024 115.830 115.700 0.257 0.000 2.561 105 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 105 S C 1.686 176.574 174.600 0.480 0.000 0.977 105 S CA 1.001 59.497 58.200 0.494 0.000 0.926 105 S CB -0.065 63.274 63.200 0.232 0.000 0.769 105 S HN 0.767 nan 8.310 nan 0.000 0.533 106 D N -0.370 120.235 120.400 0.341 0.000 2.340 106 D HA -0.121 4.519 4.640 -0.000 0.000 0.220 106 D C 0.346 176.881 176.300 0.390 0.000 1.039 106 D CA -0.143 53.996 54.000 0.232 0.000 0.866 106 D CB -0.523 40.352 40.800 0.125 0.000 0.913 106 D HN 0.565 nan 8.370 nan 0.000 0.523 107 W N 0.811 122.114 121.300 0.005 0.000 4.141 107 W HA -0.261 4.400 4.660 0.000 0.000 0.336 107 W C 0.108 176.624 176.519 -0.004 0.000 1.258 107 W CA -0.163 57.186 57.345 0.007 0.000 0.747 107 W CB -1.381 28.077 29.460 -0.004 0.000 2.338 107 W HN 0.158 nan 8.180 nan 0.000 1.410 108 R N 0.853 121.438 120.500 0.141 0.000 2.778 108 R HA 0.519 4.859 4.340 -0.000 0.000 0.277 108 R C 0.048 176.349 176.300 0.003 0.000 0.977 108 R CA -1.011 55.124 56.100 0.057 0.000 0.950 108 R CB 1.124 31.458 30.300 0.056 0.000 1.165 108 R HN -0.015 nan 8.270 nan 0.000 0.474 109 L N 3.548 124.761 121.223 -0.017 0.000 2.559 109 L HA 0.009 4.349 4.340 -0.000 0.000 0.282 109 L C -0.050 176.801 176.870 -0.031 0.000 1.232 109 L CA 0.708 55.527 54.840 -0.035 0.000 0.885 109 L CB 0.732 42.769 42.059 -0.037 0.000 1.131 109 L HN 0.835 nan 8.230 nan 0.000 0.498 110 L N 3.477 124.676 121.223 -0.041 0.000 2.730 110 L HA 0.484 4.824 4.340 -0.000 0.000 0.236 110 L C 0.065 176.892 176.870 -0.071 0.000 1.061 110 L CA 0.217 55.034 54.840 -0.039 0.000 0.898 110 L CB 0.097 42.142 42.059 -0.023 0.000 1.270 110 L HN 0.811 nan 8.230 nan 0.000 0.500 111 R N -0.593 119.841 120.500 -0.110 0.000 2.536 111 R HA 0.600 4.939 4.340 -0.000 0.000 0.269 111 R C -1.020 175.055 176.300 -0.376 0.000 1.113 111 R CA 0.021 55.969 56.100 -0.252 0.000 0.948 111 R CB 1.395 31.555 30.300 -0.234 0.000 1.237 111 R HN 0.121 nan 8.270 nan 0.000 0.441 112 G N 2.508 111.033 108.800 -0.458 0.000 2.420 112 G HA2 0.596 4.556 3.960 -0.000 0.000 0.331 112 G HA3 0.596 4.556 3.960 -0.000 0.000 0.331 112 G C -1.702 172.907 174.900 -0.484 0.000 1.168 112 G CA -0.340 44.572 45.100 -0.314 0.000 0.936 112 G HN 0.373 nan 8.290 nan 0.000 0.479 113 Y N -0.136 120.234 120.300 0.117 0.000 2.373 113 Y HA 0.571 5.121 4.550 0.000 0.000 0.336 113 Y C -0.030 175.956 175.900 0.144 0.000 0.979 113 Y CA -0.948 57.214 58.100 0.103 0.000 1.080 113 Y CB 2.987 41.485 38.460 0.063 0.000 1.190 113 Y HN 0.507 nan 8.280 nan 0.000 0.446 114 Q N 3.094 123.060 119.800 0.277 0.000 2.526 114 Q HA 0.484 4.824 4.340 -0.000 0.000 0.238 114 Q C -1.894 174.274 176.000 0.280 0.000 0.866 114 Q CA -0.405 55.519 55.803 0.202 0.000 0.801 114 Q CB 1.214 30.017 28.738 0.109 0.000 1.380 114 Q HN 0.769 nan 8.270 nan 0.000 0.446 115 Q N 2.268 122.135 119.800 0.112 0.000 2.456 115 Q HA 0.734 5.074 4.340 -0.000 0.000 0.284 115 Q C -1.203 174.771 176.000 -0.042 0.000 1.061 115 Q CA -0.703 55.240 55.803 0.234 0.000 0.799 115 Q CB 2.166 31.047 28.738 0.239 0.000 1.445 115 Q HN 0.487 nan 8.270 nan 0.000 0.411 116 F N 0.118 120.344 119.950 0.460 0.000 2.603 116 F HA 0.882 5.409 4.527 -0.000 0.000 0.317 116 F C -0.488 175.614 175.800 0.504 0.000 1.066 116 F CA -0.858 57.477 58.000 0.558 0.000 0.941 116 F CB 2.185 41.642 39.000 0.761 0.000 1.291 116 F HN 0.583 nan 8.300 nan 0.000 0.472 117 A N 1.434 124.635 122.820 0.635 0.000 2.488 117 A HA 0.679 4.999 4.320 -0.000 0.000 0.298 117 A C -2.477 175.197 177.584 0.151 0.000 1.044 117 A CA -0.588 51.677 52.037 0.381 0.000 0.693 117 A CB 1.143 20.297 19.000 0.258 0.000 1.272 117 A HN 0.685 nan 8.150 nan 0.000 0.402 118 Y N 1.363 121.546 120.300 -0.195 0.000 2.364 118 Y HA 0.471 5.021 4.550 -0.000 0.000 0.340 118 Y C -0.049 175.698 175.900 -0.255 0.000 0.975 118 Y CA -0.465 57.318 58.100 -0.529 0.000 1.089 118 Y CB 1.319 39.289 38.460 -0.817 0.000 1.192 118 Y HN 0.906 nan 8.280 nan 0.000 0.454 119 D N 4.167 124.110 120.400 -0.761 0.000 2.751 119 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 119 D C 1.104 177.275 176.300 -0.216 0.000 1.149 119 D CA 2.038 55.736 54.000 -0.505 0.000 0.682 119 D CB -1.191 39.254 40.800 -0.592 0.000 1.068 119 D HN 1.219 nan 8.370 nan 0.000 0.429 120 G N -0.804 107.923 108.800 -0.121 0.000 2.159 120 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.256 120 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.256 120 G C 0.217 175.120 174.900 0.005 0.000 0.977 120 G CA 0.427 45.506 45.100 -0.035 0.000 0.652 120 G HN 0.565 nan 8.290 nan 0.000 0.531 121 R N 0.487 120.996 120.500 0.015 0.000 2.599 121 R HA 0.457 4.797 4.340 -0.000 0.000 0.295 121 R C -0.987 175.406 176.300 0.155 0.000 0.963 121 R CA -1.007 55.134 56.100 0.069 0.000 0.883 121 R CB 1.196 31.522 30.300 0.043 0.000 1.171 121 R HN 0.196 nan 8.270 nan 0.000 0.450 122 D N 1.558 122.058 120.400 0.167 0.000 2.648 122 D HA -0.167 4.473 4.640 -0.000 0.000 0.229 122 D C -0.024 176.459 176.300 0.306 0.000 1.119 122 D CA 1.023 55.160 54.000 0.229 0.000 0.850 122 D CB 0.355 41.261 40.800 0.177 0.000 1.169 122 D HN 0.486 nan 8.370 nan 0.000 0.489 123 Y N 2.600 123.036 120.300 0.227 0.000 2.740 123 Y HA 0.425 4.975 4.550 -0.000 0.000 0.257 123 Y C -0.100 175.916 175.900 0.194 0.000 1.064 123 Y CA -0.081 58.151 58.100 0.221 0.000 1.351 123 Y CB 0.585 39.211 38.460 0.276 0.000 1.439 123 Y HN 0.444 nan 8.280 nan 0.000 0.488 124 I N 0.827 121.544 120.570 0.244 0.000 2.752 124 I HA 0.680 4.849 4.170 -0.000 0.000 0.295 124 I C -1.864 174.535 176.117 0.470 0.000 1.219 124 I CA -0.824 60.548 61.300 0.121 0.000 1.030 124 I CB 2.050 39.903 38.000 -0.246 0.000 1.259 124 I HN 0.190 nan 8.210 nan 0.000 0.423 125 A N 6.477 129.592 122.820 0.492 0.000 2.459 125 A HA 0.645 4.965 4.320 -0.000 0.000 0.296 125 A C -1.536 176.373 177.584 0.541 0.000 1.039 125 A CA -0.523 51.847 52.037 0.555 0.000 0.698 125 A CB 1.428 20.641 19.000 0.354 0.000 1.261 125 A HN 0.722 nan 8.150 nan 0.000 0.405 126 L N 1.754 123.231 121.223 0.423 0.000 2.483 126 L HA 0.276 4.616 4.340 -0.000 0.000 0.275 126 L C 0.273 177.123 176.870 -0.033 0.000 1.220 126 L CA 0.572 55.309 54.840 -0.173 0.000 0.833 126 L CB 0.193 42.031 42.059 -0.368 0.000 1.102 126 L HN 0.826 nan 8.230 nan 0.000 0.490 127 N N 0.994 119.620 118.700 -0.124 0.000 2.538 127 N HA 0.201 4.941 4.740 -0.000 0.000 0.292 127 N C 0.419 175.884 175.510 -0.075 0.000 1.262 127 N CA -0.469 52.553 53.050 -0.045 0.000 0.976 127 N CB 0.367 38.832 38.487 -0.037 0.000 1.161 127 N HN 0.663 nan 8.380 nan 0.000 0.598 128 E N 0.534 120.704 120.200 -0.051 0.000 2.110 128 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 128 E C 0.712 177.263 176.600 -0.081 0.000 0.988 128 E CA 1.382 57.738 56.400 -0.073 0.000 0.804 128 E CB -0.252 29.420 29.700 -0.045 0.000 0.745 128 E HN 0.665 nan 8.360 nan 0.000 0.458 129 D N 0.740 121.099 120.400 -0.070 0.000 2.309 129 D HA -0.215 4.425 4.640 -0.000 0.000 0.212 129 D C 1.016 177.265 176.300 -0.084 0.000 0.968 129 D CA 0.838 54.799 54.000 -0.066 0.000 0.882 129 D CB -0.336 40.432 40.800 -0.053 0.000 0.918 129 D HN 0.438 nan 8.370 nan 0.000 0.503 130 L N -1.621 119.529 121.223 -0.121 0.000 4.232 130 L HA -0.271 4.069 4.340 -0.000 0.000 0.415 130 L C 0.955 177.729 176.870 -0.160 0.000 1.168 130 L CA 0.930 55.684 54.840 -0.143 0.000 0.966 130 L CB -1.733 40.279 42.059 -0.078 0.000 2.052 130 L HN 0.163 nan 8.230 nan 0.000 0.887 131 K N -1.000 119.298 120.400 -0.170 0.000 2.481 131 K HA 0.186 4.506 4.320 -0.000 0.000 0.210 131 K C 0.755 177.257 176.600 -0.163 0.000 1.161 131 K CA 0.799 57.007 56.287 -0.132 0.000 1.023 131 K CB 1.248 33.711 32.500 -0.061 0.000 0.971 131 K HN 0.479 nan 8.250 nan 0.000 0.577 132 T N -2.036 112.378 114.554 -0.233 0.000 2.926 132 T HA 0.571 4.921 4.350 -0.000 0.000 0.289 132 T C -1.022 173.486 174.700 -0.319 0.000 1.054 132 T CA -0.807 61.199 62.100 -0.157 0.000 1.015 132 T CB 1.326 70.173 68.868 -0.035 0.000 1.167 132 T HN 0.086 nan 8.240 nan 0.000 0.526 133 W N -0.062 121.302 121.300 0.106 0.000 2.844 133 W HA 0.556 5.216 4.660 -0.000 0.000 0.340 133 W C -0.624 175.933 176.519 0.062 0.000 1.093 133 W CA -0.816 56.597 57.345 0.113 0.000 1.212 133 W CB 2.369 31.903 29.460 0.123 0.000 1.422 133 W HN 0.613 nan 8.180 nan 0.000 0.515 134 T N 2.614 117.375 114.554 0.345 0.000 2.893 134 T HA 0.569 4.919 4.350 -0.000 0.000 0.324 134 T C -0.146 174.638 174.700 0.139 0.000 1.082 134 T CA -0.475 61.740 62.100 0.191 0.000 0.983 134 T CB 0.523 69.486 68.868 0.158 0.000 1.005 134 T HN 0.481 nan 8.240 nan 0.000 0.475 135 A N 2.185 125.030 122.820 0.043 0.000 2.328 135 A HA 0.724 5.044 4.320 -0.000 0.000 0.284 135 A C 1.446 178.998 177.584 -0.053 0.000 1.160 135 A CA -0.502 51.481 52.037 -0.090 0.000 0.818 135 A CB 0.311 19.209 19.000 -0.170 0.000 1.087 135 A HN 0.933 nan 8.150 nan 0.000 0.504 136 A N 2.111 124.892 122.820 -0.065 0.000 2.066 136 A HA 0.297 4.617 4.320 -0.000 0.000 0.218 136 A C 0.644 178.238 177.584 0.018 0.000 1.157 136 A CA 1.686 53.733 52.037 0.017 0.000 0.670 136 A CB -0.421 18.630 19.000 0.085 0.000 0.804 136 A HN 0.983 nan 8.150 nan 0.000 0.453 137 D N -5.053 115.331 120.400 -0.027 0.000 2.768 137 D HA 0.228 4.868 4.640 -0.000 0.000 0.327 137 D C 0.701 176.964 176.300 -0.062 0.000 1.302 137 D CA 0.266 54.268 54.000 0.002 0.000 0.897 137 D CB -0.176 40.684 40.800 0.099 0.000 1.420 137 D HN -0.028 nan 8.370 nan 0.000 0.494 138 T N -2.936 111.586 114.554 -0.053 0.000 2.833 138 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 138 T C 1.869 176.458 174.700 -0.186 0.000 1.054 138 T CA 1.676 63.712 62.100 -0.107 0.000 1.135 138 T CB -0.723 68.090 68.868 -0.092 0.000 0.869 138 T HN 0.580 nan 8.240 nan 0.000 0.466 139 A N 1.746 124.451 122.820 -0.191 0.000 1.898 139 A HA 0.453 4.773 4.320 -0.000 0.000 0.216 139 A C 2.770 180.218 177.584 -0.225 0.000 1.181 139 A CA 1.560 53.416 52.037 -0.301 0.000 0.620 139 A CB -1.305 17.438 19.000 -0.429 0.000 0.819 139 A HN 0.798 nan 8.150 nan 0.000 0.442 140 A N -0.488 122.170 122.820 -0.270 0.000 2.119 140 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 140 A C 1.989 179.315 177.584 -0.430 0.000 1.153 140 A CA 0.963 52.633 52.037 -0.612 0.000 0.692 140 A CB -0.509 17.963 19.000 -0.881 0.000 0.799 140 A HN 0.478 nan 8.150 nan 0.000 0.458 141 L N -0.078 120.973 121.223 -0.287 0.000 2.156 141 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 141 L C 2.444 179.174 176.870 -0.233 0.000 1.095 141 L CA 1.371 56.078 54.840 -0.223 0.000 0.770 141 L CB -0.579 41.385 42.059 -0.158 0.000 0.914 141 L HN 0.652 nan 8.230 nan 0.000 0.439 142 I N -4.041 116.366 120.570 -0.272 0.000 2.928 142 I HA -0.095 4.075 4.170 -0.000 0.000 0.266 142 I C 2.011 177.992 176.117 -0.227 0.000 1.234 142 I CA 0.912 62.060 61.300 -0.252 0.000 1.483 142 I CB -0.604 37.177 38.000 -0.364 0.000 1.097 142 I HN 0.014 nan 8.210 nan 0.000 0.455 143 T N 1.036 115.408 114.554 -0.304 0.000 2.978 143 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 143 T C 1.958 176.215 174.700 -0.738 0.000 1.063 143 T CA 1.116 62.912 62.100 -0.507 0.000 1.140 143 T CB -0.175 68.320 68.868 -0.620 0.000 0.886 143 T HN 0.396 nan 8.240 nan 0.000 0.470 144 R N 0.859 121.042 120.500 -0.529 0.000 2.090 144 R HA 0.008 4.348 4.340 -0.000 0.000 0.228 144 R C 2.505 178.715 176.300 -0.150 0.000 1.110 144 R CA 1.058 56.928 56.100 -0.384 0.000 0.973 144 R CB -0.054 30.136 30.300 -0.184 0.000 0.869 144 R HN 0.032 nan 8.270 nan 0.000 0.440 145 R N 1.176 121.605 120.500 -0.118 0.000 2.083 145 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 145 R C 1.751 178.060 176.300 0.015 0.000 1.137 145 R CA 1.971 58.051 56.100 -0.033 0.000 0.951 145 R CB -0.158 30.110 30.300 -0.054 0.000 0.851 145 R HN 0.205 nan 8.270 nan 0.000 0.434 146 K N -1.072 119.325 120.400 -0.005 0.000 1.985 146 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 146 K C 1.928 178.683 176.600 0.258 0.000 1.047 146 K CA 1.653 58.006 56.287 0.110 0.000 0.932 146 K CB -0.353 32.225 32.500 0.131 0.000 0.716 146 K HN 0.217 nan 8.250 nan 0.000 0.439 147 W N 1.577 122.820 121.300 -0.095 0.000 2.421 147 W HA -0.116 4.544 4.660 0.000 0.000 0.270 147 W C 2.044 178.602 176.519 0.066 0.000 1.233 147 W CA 0.790 58.082 57.345 -0.088 0.000 1.226 147 W CB -0.619 28.602 29.460 -0.398 0.000 1.121 147 W HN 0.259 nan 8.180 nan 0.000 0.579 148 E N 0.120 120.493 120.200 0.290 0.000 2.190 148 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 148 E C 1.997 178.714 176.600 0.194 0.000 0.978 148 E CA 1.113 57.686 56.400 0.289 0.000 0.839 148 E CB -0.250 29.597 29.700 0.246 0.000 0.787 148 E HN 0.162 nan 8.360 nan 0.000 0.473 149 Q N -0.285 119.607 119.800 0.154 0.000 2.170 149 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 149 Q C 1.525 177.592 176.000 0.112 0.000 0.976 149 Q CA 1.712 57.580 55.803 0.109 0.000 0.858 149 Q CB -0.210 28.580 28.738 0.087 0.000 0.907 149 Q HN 0.291 nan 8.270 nan 0.000 0.433 150 A N -1.130 121.774 122.820 0.141 0.000 2.308 150 A HA 0.427 4.747 4.320 -0.000 0.000 0.217 150 A C 1.380 179.062 177.584 0.163 0.000 1.216 150 A CA 0.477 52.590 52.037 0.128 0.000 0.864 150 A CB -0.399 18.660 19.000 0.099 0.000 0.902 150 A HN 0.534 nan 8.150 nan 0.000 0.499 151 G N 0.391 109.298 108.800 0.178 0.000 2.249 151 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.273 151 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.273 151 G C 0.303 175.321 174.900 0.197 0.000 1.036 151 G CA 0.814 46.009 45.100 0.157 0.000 0.824 151 G HN 0.444 nan 8.290 nan 0.000 0.504 152 D N 0.330 120.896 120.400 0.276 0.000 2.123 152 D HA 0.050 4.690 4.640 -0.000 0.000 0.196 152 D C 2.706 179.188 176.300 0.304 0.000 0.992 152 D CA 1.985 56.108 54.000 0.204 0.000 0.833 152 D CB -0.365 40.528 40.800 0.155 0.000 0.954 152 D HN 0.735 nan 8.370 nan 0.000 0.455 153 A N 1.037 124.221 122.820 0.607 0.000 1.869 153 A HA -0.347 3.973 4.320 -0.000 0.000 0.218 153 A C 2.010 179.712 177.584 0.197 0.000 1.203 153 A CA 2.218 54.531 52.037 0.459 0.000 0.638 153 A CB -0.875 18.252 19.000 0.212 0.000 0.831 153 A HN 0.287 nan 8.150 nan 0.000 0.450 154 E N -1.364 118.867 120.200 0.051 0.000 2.068 154 E HA -0.299 4.051 4.350 -0.000 0.000 0.207 154 E C 1.924 178.463 176.600 -0.101 0.000 1.032 154 E CA 2.100 58.437 56.400 -0.104 0.000 0.839 154 E CB -0.521 29.003 29.700 -0.293 0.000 0.758 154 E HN 0.791 nan 8.360 nan 0.000 0.457 155 Y N -0.408 119.839 120.300 -0.088 0.000 2.114 155 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 155 Y C 2.346 178.205 175.900 -0.068 0.000 1.165 155 Y CA 1.566 59.572 58.100 -0.156 0.000 1.148 155 Y CB -0.820 37.430 38.460 -0.351 0.000 0.972 155 Y HN 0.164 nan 8.280 nan 0.000 0.504 156 Y N -0.523 119.933 120.300 0.260 0.000 2.145 156 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 156 Y C 2.658 178.683 175.900 0.208 0.000 1.145 156 Y CA 1.394 59.628 58.100 0.223 0.000 1.148 156 Y CB -0.948 37.639 38.460 0.211 0.000 0.981 156 Y HN 0.002 nan 8.280 nan 0.000 0.507 157 R N 0.429 121.090 120.500 0.269 0.000 2.139 157 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 157 R C 2.165 178.534 176.300 0.114 0.000 1.145 157 R CA 1.263 57.444 56.100 0.134 0.000 0.976 157 R CB -0.337 29.992 30.300 0.048 0.000 0.866 157 R HN 0.350 nan 8.270 nan 0.000 0.449 158 A N -0.232 122.666 122.820 0.130 0.000 1.898 158 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 158 A C 1.905 179.576 177.584 0.144 0.000 1.183 158 A CA 0.936 53.036 52.037 0.105 0.000 0.622 158 A CB -0.739 18.317 19.000 0.095 0.000 0.824 158 A HN 0.583 nan 8.150 nan 0.000 0.444 159 Y N 1.053 121.432 120.300 0.132 0.000 2.097 159 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 159 Y C 1.904 177.902 175.900 0.163 0.000 1.152 159 Y CA 2.034 60.227 58.100 0.155 0.000 1.136 159 Y CB -0.456 38.116 38.460 0.186 0.000 0.975 159 Y HN 0.210 nan 8.280 nan 0.000 0.498 160 L N 0.110 121.349 121.223 0.026 0.000 2.012 160 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 160 L C 2.415 179.223 176.870 -0.103 0.000 1.073 160 L CA 1.994 56.796 54.840 -0.064 0.000 0.748 160 L CB -0.748 41.379 42.059 0.115 0.000 0.891 160 L HN 0.275 nan 8.230 nan 0.000 0.431 161 E N -0.064 120.113 120.200 -0.039 0.000 2.077 161 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 161 E C 1.975 178.542 176.600 -0.054 0.000 0.989 161 E CA 1.125 57.503 56.400 -0.035 0.000 0.800 161 E CB -0.148 29.546 29.700 -0.009 0.000 0.746 161 E HN 0.594 nan 8.360 nan 0.000 0.452 162 G N 0.383 109.142 108.800 -0.068 0.000 2.651 162 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.226 162 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.226 162 G C 1.048 175.896 174.900 -0.087 0.000 1.542 162 G CA -0.008 45.058 45.100 -0.056 0.000 0.868 162 G HN 0.049 nan 8.290 nan 0.000 0.588 163 E N -0.132 120.021 120.200 -0.078 0.000 2.041 163 E HA -0.337 4.013 4.350 -0.000 0.000 0.227 163 E C 2.702 179.321 176.600 0.032 0.000 1.039 163 E CA 2.245 58.670 56.400 0.042 0.000 0.904 163 E CB -0.633 29.153 29.700 0.143 0.000 0.808 163 E HN 0.525 nan 8.360 nan 0.000 0.510 164 c N 0.671 119.044 118.600 -0.378 0.000 2.369 164 c HA -0.203 4.367 4.570 -0.000 0.000 0.273 164 c C 2.646 176.788 174.090 0.087 0.000 1.172 164 c CA 1.235 57.565 56.329 0.001 0.000 1.791 164 c CB -1.293 41.175 42.510 -0.069 0.000 2.086 164 c HN 0.272 nan 8.230 nan 0.000 0.459 165 V N 3.096 122.986 119.914 -0.041 0.000 2.244 165 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 165 V C 2.934 178.986 176.094 -0.069 0.000 1.042 165 V CA 2.576 64.840 62.300 -0.059 0.000 1.006 165 V CB -1.157 30.621 31.823 -0.076 0.000 0.641 165 V HN 0.824 nan 8.190 nan 0.000 0.446 166 E N -0.511 119.636 120.200 -0.088 0.000 2.070 166 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 166 E C 2.027 178.441 176.600 -0.309 0.000 1.004 166 E CA 2.254 58.539 56.400 -0.192 0.000 0.805 166 E CB -0.680 28.871 29.700 -0.247 0.000 0.744 166 E HN 0.687 nan 8.360 nan 0.000 0.451 167 W N 0.601 121.797 121.300 -0.173 0.000 2.402 167 W HA -0.018 4.642 4.660 0.000 0.000 0.286 167 W C 2.281 178.480 176.519 -0.533 0.000 1.221 167 W CA 0.341 57.442 57.345 -0.407 0.000 1.257 167 W CB -0.260 29.043 29.460 -0.261 0.000 1.120 167 W HN 0.166 nan 8.180 nan 0.000 0.551 168 L N 1.155 122.390 121.223 0.021 0.000 1.994 168 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 168 L C 2.586 179.409 176.870 -0.079 0.000 1.071 168 L CA 1.989 56.857 54.840 0.047 0.000 0.745 168 L CB -1.155 40.895 42.059 -0.016 0.000 0.892 168 L HN -0.116 nan 8.230 nan 0.000 0.431 169 R N -0.024 120.410 120.500 -0.110 0.000 2.103 169 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 169 R C 2.495 178.774 176.300 -0.035 0.000 1.142 169 R CA 2.169 58.274 56.100 0.008 0.000 0.960 169 R CB -0.544 29.823 30.300 0.110 0.000 0.858 169 R HN 0.514 nan 8.270 nan 0.000 0.439 170 R N -1.224 119.174 120.500 -0.169 0.000 2.062 170 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 170 R C 1.961 178.229 176.300 -0.053 0.000 1.136 170 R CA 1.776 57.766 56.100 -0.184 0.000 0.948 170 R CB -0.649 29.428 30.300 -0.372 0.000 0.845 170 R HN 0.260 nan 8.270 nan 0.000 0.430 171 Y N 1.117 121.463 120.300 0.077 0.000 2.193 171 Y HA -0.219 4.331 4.550 0.000 0.000 0.285 171 Y C 2.127 177.857 175.900 -0.283 0.000 1.166 171 Y CA 1.200 59.341 58.100 0.069 0.000 1.181 171 Y CB -0.672 37.829 38.460 0.068 0.000 0.976 171 Y HN 0.087 nan 8.280 nan 0.000 0.520 172 L N -0.279 120.879 121.223 -0.108 0.000 2.083 172 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 172 L C 2.252 178.992 176.870 -0.215 0.000 1.083 172 L CA 1.511 56.203 54.840 -0.247 0.000 0.752 172 L CB -0.463 41.492 42.059 -0.174 0.000 0.899 172 L HN 0.303 nan 8.230 nan 0.000 0.433 173 E N 0.141 120.276 120.200 -0.109 0.000 2.028 173 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 173 E C 2.338 178.873 176.600 -0.107 0.000 0.984 173 E CA 0.946 57.296 56.400 -0.082 0.000 0.800 173 E CB -0.225 29.451 29.700 -0.039 0.000 0.758 173 E HN 0.415 nan 8.360 nan 0.000 0.448 174 L N 0.469 121.659 121.223 -0.055 0.000 2.043 174 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 174 L C 1.963 178.747 176.870 -0.143 0.000 1.075 174 L CA 1.259 56.124 54.840 0.043 0.000 0.752 174 L CB -0.438 41.806 42.059 0.308 0.000 0.891 174 L HN 0.173 nan 8.230 nan 0.000 0.432 175 G N -0.634 107.734 108.800 -0.719 0.000 4.294 175 G HA2 0.083 4.043 3.960 -0.000 0.000 0.301 175 G HA3 0.083 4.043 3.960 -0.000 0.000 0.301 175 G C 0.668 175.127 174.900 -0.735 0.000 1.321 175 G CA -0.013 44.278 45.100 -1.348 0.000 1.190 175 G HN 0.440 nan 8.290 nan 0.000 0.600 176 N N 0.229 118.709 118.700 -0.367 0.000 2.216 176 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 176 N C 1.600 177.031 175.510 -0.131 0.000 1.017 176 N CA 1.235 54.163 53.050 -0.205 0.000 0.861 176 N CB -0.131 38.288 38.487 -0.113 0.000 0.986 176 N HN 0.230 nan 8.380 nan 0.000 0.428 177 E N -0.189 119.945 120.200 -0.110 0.000 2.409 177 E HA -0.059 4.291 4.350 -0.000 0.000 0.198 177 E C 1.018 177.588 176.600 -0.050 0.000 1.024 177 E CA 1.365 57.735 56.400 -0.050 0.000 0.861 177 E CB -0.294 29.394 29.700 -0.019 0.000 0.788 177 E HN 0.693 nan 8.360 nan 0.000 0.521 178 T N -3.844 110.646 114.554 -0.107 0.000 2.958 178 T HA 0.213 4.563 4.350 -0.000 0.000 0.256 178 T C 1.619 176.256 174.700 -0.105 0.000 0.983 178 T CA -0.214 61.831 62.100 -0.091 0.000 0.924 178 T CB -0.182 68.672 68.868 -0.023 0.000 1.136 178 T HN 0.088 nan 8.240 nan 0.000 0.506 179 L N 0.354 121.496 121.223 -0.136 0.000 2.298 179 L HA 0.403 4.743 4.340 -0.000 0.000 0.209 179 L C 2.176 179.122 176.870 0.125 0.000 1.084 179 L CA 0.550 55.373 54.840 -0.029 0.000 0.816 179 L CB -0.180 41.730 42.059 -0.248 0.000 0.967 179 L HN 0.196 nan 8.230 nan 0.000 0.460 180 L N -0.153 121.109 121.223 0.065 0.000 2.375 180 L HA 0.039 4.379 4.340 -0.000 0.000 0.215 180 L C 1.501 178.474 176.870 0.171 0.000 1.108 180 L CA -0.058 54.868 54.840 0.143 0.000 0.830 180 L CB -0.492 41.615 42.059 0.080 0.000 0.959 180 L HN 0.300 nan 8.230 nan 0.000 0.457 181 R N 0.791 121.376 120.500 0.142 0.000 2.905 181 R HA 0.157 4.497 4.340 -0.000 0.000 0.273 181 R C -0.815 175.654 176.300 0.282 0.000 1.033 181 R CA 0.300 56.494 56.100 0.156 0.000 1.182 181 R CB 0.018 30.369 30.300 0.085 0.000 1.097 181 R HN -0.156 nan 8.270 nan 0.000 0.504 182 T N 1.225 115.935 114.554 0.260 0.000 3.335 182 T HA 0.159 4.509 4.350 -0.000 0.000 0.321 182 T C -1.780 173.099 174.700 0.298 0.000 0.960 182 T CA -0.819 61.477 62.100 0.328 0.000 1.034 182 T CB 1.254 70.254 68.868 0.221 0.000 1.040 182 T HN 0.526 nan 8.240 nan 0.000 0.454 183 D N 2.292 122.916 120.400 0.373 0.000 2.274 183 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 183 D C 0.196 176.681 176.300 0.308 0.000 1.104 183 D CA -0.177 53.994 54.000 0.285 0.000 0.840 183 D CB 1.414 42.363 40.800 0.248 0.000 1.100 183 D HN 0.298 nan 8.370 nan 0.000 0.477 184 S N 3.062 118.900 115.700 0.230 0.000 2.585 184 S HA 0.295 4.765 4.470 -0.000 0.000 0.273 184 S C -2.131 172.547 174.600 0.129 0.000 1.339 184 S CA -0.888 57.426 58.200 0.191 0.000 1.028 184 S CB 0.674 63.966 63.200 0.154 0.000 0.906 184 S HN 0.393 nan 8.310 nan 0.000 0.528 185 P HA 0.372 nan 4.420 nan 0.000 0.284 185 P C -1.308 176.061 177.300 0.115 0.000 1.253 185 P CA -0.743 62.421 63.100 0.106 0.000 0.800 185 P CB 0.637 32.278 31.700 -0.098 0.000 0.961 186 K N 1.798 122.297 120.400 0.164 0.000 2.292 186 K HA 0.622 4.942 4.320 -0.000 0.000 0.270 186 K C -0.137 176.575 176.600 0.187 0.000 1.062 186 K CA -0.378 55.999 56.287 0.150 0.000 0.916 186 K CB 0.749 33.335 32.500 0.142 0.000 1.166 186 K HN 0.464 nan 8.250 nan 0.000 0.458 187 A N 3.499 126.409 122.820 0.149 0.000 2.325 187 A HA 0.780 5.100 4.320 -0.000 0.000 0.333 187 A C -0.842 176.863 177.584 0.202 0.000 1.155 187 A CA -0.529 51.589 52.037 0.135 0.000 0.814 187 A CB 0.610 19.638 19.000 0.046 0.000 1.206 187 A HN 0.892 nan 8.150 nan 0.000 0.482 188 H N -1.309 117.857 119.070 0.160 0.000 3.014 188 H HA 0.594 5.150 4.556 -0.000 0.000 0.337 188 H C -2.215 173.291 175.328 0.296 0.000 1.320 188 H CA -0.873 55.272 56.048 0.162 0.000 1.128 188 H CB 0.845 30.657 29.762 0.082 0.000 1.862 188 H HN 0.434 nan 8.280 nan 0.000 0.536 189 V N 2.292 122.447 119.914 0.402 0.000 2.378 189 V HA 0.279 4.399 4.120 -0.000 0.000 0.288 189 V C 0.501 176.887 176.094 0.487 0.000 1.016 189 V CA -0.514 62.054 62.300 0.447 0.000 0.840 189 V CB 1.081 33.195 31.823 0.485 0.000 0.994 189 V HN 0.930 nan 8.190 nan 0.000 0.431 190 T N 1.858 116.686 114.554 0.455 0.000 2.889 190 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 190 T C -0.728 173.914 174.700 -0.097 0.000 0.995 190 T CA -0.428 61.817 62.100 0.240 0.000 1.092 190 T CB 1.065 70.139 68.868 0.344 0.000 0.954 190 T HN 0.464 nan 8.240 nan 0.000 0.506 191 Y N 2.544 122.564 120.300 -0.467 0.000 2.335 191 Y HA 0.336 4.886 4.550 0.000 0.000 0.339 191 Y C -0.088 175.382 175.900 -0.716 0.000 0.987 191 Y CA -0.724 56.958 58.100 -0.696 0.000 1.140 191 Y CB 0.663 38.585 38.460 -0.896 0.000 1.173 191 Y HN 0.729 nan 8.280 nan 0.000 0.486 192 H N 6.928 125.675 119.070 -0.539 0.000 2.953 192 H HA 0.242 4.798 4.556 0.000 0.000 0.290 192 H C -2.629 172.437 175.328 -0.437 0.000 1.113 192 H CA -2.168 53.676 56.048 -0.339 0.000 1.454 192 H CB 1.195 30.815 29.762 -0.238 0.000 1.525 192 H HN 0.532 nan 8.280 nan 0.000 0.505 193 P HA 0.002 nan 4.420 nan 0.000 0.256 193 P C 1.008 178.227 177.300 -0.136 0.000 1.189 193 P CA 0.415 63.398 63.100 -0.196 0.000 0.808 193 P CB 0.802 32.480 31.700 -0.037 0.000 0.793 194 R N 2.863 123.259 120.500 -0.173 0.000 2.060 194 R HA 0.016 4.356 4.340 -0.000 0.000 0.206 194 R C 1.342 177.591 176.300 -0.085 0.000 1.226 194 R CA 1.375 57.399 56.100 -0.126 0.000 1.002 194 R CB -0.319 29.892 30.300 -0.149 0.000 0.791 194 R HN 0.544 nan 8.270 nan 0.000 0.489 195 S N -0.799 114.853 115.700 -0.081 0.000 2.397 195 S HA 0.086 4.556 4.470 -0.000 0.000 0.261 195 S C 1.038 175.614 174.600 -0.040 0.000 1.151 195 S CA -0.590 57.579 58.200 -0.052 0.000 1.022 195 S CB 0.425 63.596 63.200 -0.048 0.000 1.187 195 S HN 0.435 nan 8.310 nan 0.000 0.473 196 Q N -0.009 119.775 119.800 -0.026 0.000 2.392 196 Q HA 0.175 4.515 4.340 -0.000 0.000 0.203 196 Q C 1.391 177.385 176.000 -0.010 0.000 0.917 196 Q CA 0.583 56.379 55.803 -0.012 0.000 0.939 196 Q CB 0.451 29.186 28.738 -0.005 0.000 1.063 196 Q HN 0.672 nan 8.270 nan 0.000 0.516 197 V N -4.436 115.465 119.914 -0.023 0.000 3.480 197 V HA 0.202 4.322 4.120 -0.000 0.000 0.263 197 V C 0.240 176.309 176.094 -0.042 0.000 1.442 197 V CA -0.215 62.074 62.300 -0.018 0.000 1.053 197 V CB 0.549 32.365 31.823 -0.013 0.000 0.846 197 V HN -0.068 nan 8.190 nan 0.000 0.440 198 D N 1.627 121.983 120.400 -0.074 0.000 2.440 198 D HA 0.715 5.355 4.640 -0.000 0.000 0.258 198 D C -0.568 175.615 176.300 -0.196 0.000 1.092 198 D CA 0.143 54.067 54.000 -0.127 0.000 1.016 198 D CB 2.676 43.398 40.800 -0.129 0.000 1.141 198 D HN 0.461 nan 8.370 nan 0.000 0.552 199 V N -2.932 116.802 119.914 -0.300 0.000 2.924 199 V HA 0.443 4.563 4.120 -0.000 0.000 0.300 199 V C -0.752 175.055 176.094 -0.477 0.000 1.227 199 V CA -0.760 61.246 62.300 -0.490 0.000 0.954 199 V CB 1.526 32.841 31.823 -0.847 0.000 1.055 199 V HN 0.447 nan 8.190 nan 0.000 0.429 200 T N 6.241 120.545 114.554 -0.417 0.000 2.738 200 T HA 0.644 4.994 4.350 -0.000 0.000 0.298 200 T C -0.145 174.370 174.700 -0.309 0.000 0.962 200 T CA -0.073 61.835 62.100 -0.320 0.000 0.972 200 T CB 0.386 69.129 68.868 -0.208 0.000 0.928 200 T HN 0.619 nan 8.240 nan 0.000 0.474 201 L N 3.738 124.733 121.223 -0.379 0.000 2.325 201 L HA 0.641 4.981 4.340 -0.000 0.000 0.279 201 L C 0.576 177.455 176.870 0.015 0.000 1.054 201 L CA -0.739 53.959 54.840 -0.236 0.000 0.804 201 L CB 1.157 42.984 42.059 -0.388 0.000 1.200 201 L HN 0.364 nan 8.230 nan 0.000 0.436 202 R N 2.523 123.175 120.500 0.254 0.000 2.510 202 R HA 0.451 4.791 4.340 -0.000 0.000 0.294 202 R C -1.336 175.143 176.300 0.298 0.000 1.056 202 R CA -0.551 55.697 56.100 0.247 0.000 0.918 202 R CB 1.540 31.747 30.300 -0.154 0.000 1.187 202 R HN 0.888 nan 8.270 nan 0.000 0.437 203 c N 2.690 121.448 118.600 0.264 0.000 2.329 203 c HA 0.759 5.329 4.570 -0.000 0.000 0.329 203 c C -0.525 173.601 174.090 0.062 0.000 1.275 203 c CA -1.136 55.264 56.329 0.119 0.000 1.726 203 c CB -0.523 41.880 42.510 -0.178 0.000 2.291 203 c HN 0.726 nan 8.230 nan 0.000 0.514 204 W N 1.945 123.153 121.300 -0.153 0.000 2.509 204 W HA 0.655 5.315 4.660 0.000 0.000 0.351 204 W C 0.065 176.569 176.519 -0.024 0.000 1.107 204 W CA -0.841 56.476 57.345 -0.046 0.000 1.264 204 W CB 1.254 30.613 29.460 -0.167 0.000 1.312 204 W HN 1.013 nan 8.180 nan 0.000 0.608 205 A N 2.837 125.878 122.820 0.369 0.000 2.340 205 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 205 A C -1.370 176.531 177.584 0.529 0.000 1.195 205 A CA -0.562 51.669 52.037 0.324 0.000 0.769 205 A CB 0.250 19.337 19.000 0.145 0.000 1.163 205 A HN 0.671 nan 8.150 nan 0.000 0.472 206 L N 1.239 122.705 121.223 0.406 0.000 2.323 206 L HA 0.727 5.067 4.340 -0.000 0.000 0.265 206 L C 1.327 178.339 176.870 0.236 0.000 1.012 206 L CA -0.245 54.775 54.840 0.301 0.000 0.820 206 L CB 1.959 44.154 42.059 0.227 0.000 1.334 206 L HN 1.156 nan 8.230 nan 0.000 0.427 207 G N 1.382 110.233 108.800 0.086 0.000 2.187 207 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 207 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 207 G C -0.072 174.905 174.900 0.128 0.000 1.000 207 G CA 0.810 45.947 45.100 0.063 0.000 0.718 207 G HN 0.548 nan 8.290 nan 0.000 0.519 208 F N -1.511 118.510 119.950 0.118 0.000 2.368 208 F HA 0.842 5.369 4.527 -0.000 0.000 0.315 208 F C -0.071 175.949 175.800 0.367 0.000 1.145 208 F CA -2.282 55.762 58.000 0.074 0.000 1.095 208 F CB 0.883 39.688 39.000 -0.325 0.000 1.286 208 F HN 0.246 nan 8.300 nan 0.000 0.530 209 Y N 0.704 121.340 120.300 0.560 0.000 2.393 209 Y HA 0.377 4.927 4.550 -0.000 0.000 0.320 209 Y C -3.038 173.185 175.900 0.538 0.000 1.241 209 Y CA -2.353 56.061 58.100 0.523 0.000 1.122 209 Y CB 1.562 40.234 38.460 0.354 0.000 1.322 209 Y HN 0.453 nan 8.280 nan 0.000 0.441 210 P HA 0.156 nan 4.420 nan 0.000 0.271 210 P C -0.009 177.256 177.300 -0.059 0.000 1.238 210 P CA 1.105 63.874 63.100 -0.552 0.000 0.794 210 P CB 0.730 32.181 31.700 -0.414 0.000 0.959 211 A N 0.145 122.725 122.820 -0.400 0.000 1.972 211 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 211 A C 1.072 178.569 177.584 -0.144 0.000 1.169 211 A CA 1.240 52.850 52.037 -0.712 0.000 0.635 211 A CB -1.134 17.151 19.000 -1.190 0.000 0.810 211 A HN 0.539 nan 8.150 nan 0.000 0.446 212 D N -0.284 120.035 120.400 -0.135 0.000 2.493 212 D HA 0.349 4.989 4.640 -0.000 0.000 0.240 212 D C -0.425 175.855 176.300 -0.033 0.000 1.142 212 D CA 0.658 54.600 54.000 -0.096 0.000 0.872 212 D CB 0.346 41.068 40.800 -0.131 0.000 1.173 212 D HN 0.343 nan 8.370 nan 0.000 0.467 213 I N 0.978 121.499 120.570 -0.083 0.000 2.897 213 I HA 0.212 4.382 4.170 -0.000 0.000 0.299 213 I C -1.451 174.604 176.117 -0.103 0.000 1.527 213 I CA -0.380 60.847 61.300 -0.122 0.000 0.979 213 I CB 2.128 39.799 38.000 -0.549 0.000 1.360 213 I HN 0.211 nan 8.210 nan 0.000 0.495 214 T N 6.126 120.644 114.554 -0.061 0.000 2.840 214 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 214 T C -0.853 173.805 174.700 -0.070 0.000 0.991 214 T CA -0.388 61.712 62.100 -0.000 0.000 0.964 214 T CB 1.190 70.161 68.868 0.173 0.000 0.954 214 T HN 0.308 nan 8.240 nan 0.000 0.438 215 L N 2.732 123.903 121.223 -0.087 0.000 2.356 215 L HA 0.765 5.105 4.340 -0.000 0.000 0.277 215 L C -0.037 176.767 176.870 -0.111 0.000 0.996 215 L CA -0.452 54.299 54.840 -0.149 0.000 0.822 215 L CB 2.154 44.124 42.059 -0.148 0.000 1.256 215 L HN 0.643 nan 8.230 nan 0.000 0.413 216 T N 1.510 115.962 114.554 -0.170 0.000 2.843 216 T HA 0.563 4.913 4.350 -0.000 0.000 0.302 216 T C -2.013 172.571 174.700 -0.194 0.000 1.232 216 T CA -0.310 61.749 62.100 -0.067 0.000 1.009 216 T CB 1.207 70.126 68.868 0.084 0.000 1.254 216 T HN 0.451 nan 8.240 nan 0.000 0.504 217 W N 1.503 122.816 121.300 0.022 0.000 2.761 217 W HA 0.699 5.359 4.660 0.000 0.000 0.340 217 W C -0.218 176.346 176.519 0.075 0.000 1.072 217 W CA -0.551 56.805 57.345 0.018 0.000 1.215 217 W CB 1.952 31.444 29.460 0.053 0.000 1.420 217 W HN 0.522 nan 8.180 nan 0.000 0.519 218 Q N 2.494 122.544 119.800 0.416 0.000 2.377 218 Q HA 0.478 4.818 4.340 -0.000 0.000 0.279 218 Q C -1.808 174.329 176.000 0.228 0.000 1.049 218 Q CA -1.368 54.612 55.803 0.295 0.000 0.825 218 Q CB 3.082 32.011 28.738 0.318 0.000 1.401 218 Q HN 0.344 nan 8.270 nan 0.000 0.404 219 L N 3.261 124.534 121.223 0.084 0.000 2.345 219 L HA 0.418 4.758 4.340 -0.000 0.000 0.274 219 L C -0.968 175.865 176.870 -0.063 0.000 0.999 219 L CA -0.022 54.738 54.840 -0.133 0.000 0.849 219 L CB 0.687 42.577 42.059 -0.283 0.000 1.220 219 L HN 0.614 nan 8.230 nan 0.000 0.422 220 N N 4.529 123.208 118.700 -0.035 0.000 2.667 220 N HA -0.230 4.510 4.740 -0.000 0.000 0.263 220 N C 1.065 176.589 175.510 0.024 0.000 1.038 220 N CA 1.173 54.221 53.050 -0.003 0.000 0.749 220 N CB -1.100 37.367 38.487 -0.034 0.000 0.892 220 N HN 1.235 nan 8.380 nan 0.000 0.546 221 G N -0.762 108.076 108.800 0.062 0.000 2.347 221 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.247 221 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.247 221 G C -0.050 174.892 174.900 0.069 0.000 1.037 221 G CA 0.576 45.714 45.100 0.063 0.000 0.622 221 G HN 0.504 nan 8.290 nan 0.000 0.521 222 E N 1.838 122.072 120.200 0.057 0.000 2.417 222 E HA 0.246 4.596 4.350 -0.000 0.000 0.261 222 E C -0.430 176.231 176.600 0.101 0.000 1.000 222 E CA 0.021 56.457 56.400 0.059 0.000 0.919 222 E CB 0.957 30.676 29.700 0.032 0.000 0.955 222 E HN 0.375 nan 8.360 nan 0.000 0.455 223 D N 3.497 123.955 120.400 0.097 0.000 2.280 223 D HA 0.116 4.756 4.640 -0.000 0.000 0.243 223 D C 0.177 176.546 176.300 0.115 0.000 1.129 223 D CA -0.331 53.742 54.000 0.122 0.000 0.848 223 D CB 0.550 41.409 40.800 0.099 0.000 1.107 223 D HN 0.311 nan 8.370 nan 0.000 0.471 224 L N 3.057 124.372 121.223 0.154 0.000 2.872 224 L HA 0.123 4.463 4.340 -0.000 0.000 0.245 224 L C 1.741 178.687 176.870 0.127 0.000 1.211 224 L CA -0.150 54.771 54.840 0.134 0.000 1.013 224 L CB -0.111 42.044 42.059 0.161 0.000 1.326 224 L HN 0.412 nan 8.230 nan 0.000 0.525 225 T N -3.649 110.976 114.554 0.119 0.000 3.440 225 T HA -0.142 4.208 4.350 -0.000 0.000 0.260 225 T C 1.284 176.017 174.700 0.056 0.000 1.188 225 T CA 0.817 62.974 62.100 0.094 0.000 1.020 225 T CB 0.012 68.925 68.868 0.075 0.000 0.963 225 T HN 0.251 nan 8.240 nan 0.000 0.556 226 Q N 0.155 119.985 119.800 0.051 0.000 2.288 226 Q HA 0.169 4.509 4.340 -0.000 0.000 0.256 226 Q C 0.855 176.868 176.000 0.022 0.000 0.835 226 Q CA 0.381 56.201 55.803 0.028 0.000 0.958 226 Q CB 0.641 29.394 28.738 0.025 0.000 1.125 226 Q HN 0.436 nan 8.270 nan 0.000 0.513 227 D N -0.315 120.104 120.400 0.032 0.000 2.402 227 D HA 0.166 4.806 4.640 -0.000 0.000 0.216 227 D C -0.060 176.245 176.300 0.009 0.000 1.128 227 D CA 0.096 54.105 54.000 0.015 0.000 0.833 227 D CB 0.435 41.245 40.800 0.017 0.000 0.971 227 D HN 0.309 nan 8.370 nan 0.000 0.503 228 M N 0.520 120.143 119.600 0.039 0.000 2.291 228 M HA 0.152 4.632 4.480 -0.000 0.000 0.324 228 M C 0.255 176.572 176.300 0.028 0.000 1.148 228 M CA -0.389 54.949 55.300 0.064 0.000 1.104 228 M CB 1.450 34.141 32.600 0.151 0.000 1.483 228 M HN -0.338 nan 8.290 nan 0.000 0.467 229 E N 2.811 123.042 120.200 0.051 0.000 2.070 229 E HA 0.402 4.752 4.350 -0.000 0.000 0.261 229 E C -2.039 174.501 176.600 -0.099 0.000 0.926 229 E CA -0.432 55.980 56.400 0.020 0.000 0.760 229 E CB 0.454 30.241 29.700 0.146 0.000 1.133 229 E HN 0.424 nan 8.360 nan 0.000 0.420 230 L N 6.218 127.316 121.223 -0.208 0.000 2.325 230 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 230 L C -0.594 175.995 176.870 -0.469 0.000 1.004 230 L CA -1.025 53.612 54.840 -0.338 0.000 0.823 230 L CB 1.417 43.378 42.059 -0.164 0.000 1.236 230 L HN 0.413 nan 8.230 nan 0.000 0.415 231 V N 1.644 121.103 119.914 -0.759 0.000 3.336 231 V HA 0.479 4.599 4.120 -0.000 0.000 0.304 231 V C 0.148 176.047 176.094 -0.324 0.000 1.073 231 V CA -0.702 61.240 62.300 -0.596 0.000 1.074 231 V CB 1.064 32.407 31.823 -0.800 0.000 1.161 231 V HN 0.926 nan 8.190 nan 0.000 0.460 232 E N 0.850 120.925 120.200 -0.209 0.000 2.194 232 E HA 0.249 4.599 4.350 -0.000 0.000 0.284 232 E C -0.191 176.372 176.600 -0.063 0.000 1.035 232 E CA -0.491 55.840 56.400 -0.115 0.000 0.836 232 E CB 0.777 30.427 29.700 -0.082 0.000 1.070 232 E HN 0.898 nan 8.360 nan 0.000 0.401 233 T N 5.077 119.620 114.554 -0.018 0.000 2.872 233 T HA -0.108 4.242 4.350 -0.000 0.000 0.292 233 T C 0.173 174.958 174.700 0.142 0.000 1.036 233 T CA 0.688 62.844 62.100 0.093 0.000 1.136 233 T CB -0.023 68.904 68.868 0.100 0.000 1.052 233 T HN 0.499 nan 8.240 nan 0.000 0.512 234 R N 3.238 123.873 120.500 0.225 0.000 2.744 234 R HA 0.587 4.927 4.340 -0.000 0.000 0.279 234 R C -3.292 173.160 176.300 0.253 0.000 0.977 234 R CA -2.498 53.734 56.100 0.220 0.000 0.906 234 R CB 1.692 32.063 30.300 0.119 0.000 1.197 234 R HN 0.275 nan 8.270 nan 0.000 0.463 235 P HA 0.121 nan 4.420 nan 0.000 0.285 235 P C -0.169 177.004 177.300 -0.212 0.000 1.259 235 P CA -0.250 62.648 63.100 -0.337 0.000 0.794 235 P CB 1.807 33.325 31.700 -0.304 0.000 0.940 236 A N 2.965 125.618 122.820 -0.279 0.000 2.123 236 A HA 0.343 4.663 4.320 -0.000 0.000 0.214 236 A C 1.650 179.160 177.584 -0.123 0.000 1.152 236 A CA 1.286 53.238 52.037 -0.142 0.000 0.728 236 A CB -1.066 17.858 19.000 -0.126 0.000 0.814 236 A HN 0.680 nan 8.150 nan 0.000 0.464 237 G N 0.252 108.950 108.800 -0.171 0.000 2.259 237 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 237 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 237 G C 0.438 175.276 174.900 -0.104 0.000 1.001 237 G CA 0.716 45.748 45.100 -0.114 0.000 0.627 237 G HN 0.760 nan 8.290 nan 0.000 0.501 238 D N 0.235 120.566 120.400 -0.116 0.000 2.342 238 D HA 0.450 5.090 4.640 -0.000 0.000 0.221 238 D C 1.700 177.936 176.300 -0.107 0.000 1.101 238 D CA 0.627 54.575 54.000 -0.087 0.000 0.837 238 D CB -0.193 40.568 40.800 -0.065 0.000 0.938 238 D HN 1.655 nan 8.370 nan 0.000 0.508 239 G N -0.345 108.357 108.800 -0.165 0.000 2.179 239 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 239 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 239 G C 0.434 175.222 174.900 -0.187 0.000 0.990 239 G CA 0.301 45.302 45.100 -0.165 0.000 0.646 239 G HN 0.780 nan 8.290 nan 0.000 0.517 240 T N -1.767 112.632 114.554 -0.258 0.000 2.883 240 T HA 0.860 5.210 4.350 -0.000 0.000 0.284 240 T C -0.358 174.023 174.700 -0.531 0.000 1.041 240 T CA -0.938 61.074 62.100 -0.147 0.000 1.007 240 T CB 2.397 71.237 68.868 -0.046 0.000 1.220 240 T HN 0.449 nan 8.240 nan 0.000 0.552 241 F N -0.286 119.352 119.950 -0.520 0.000 2.654 241 F HA 0.685 5.212 4.527 -0.000 0.000 0.334 241 F C 0.282 175.517 175.800 -0.942 0.000 1.078 241 F CA -0.989 56.581 58.000 -0.716 0.000 0.986 241 F CB 2.043 40.596 39.000 -0.745 0.000 1.362 241 F HN 0.628 nan 8.300 nan 0.000 0.498 242 Q N 0.351 120.052 119.800 -0.165 0.000 2.587 242 Q HA 0.736 5.076 4.340 -0.000 0.000 0.293 242 Q C -1.513 174.729 176.000 0.403 0.000 1.083 242 Q CA -1.377 54.533 55.803 0.179 0.000 0.792 242 Q CB 3.789 32.673 28.738 0.245 0.000 1.484 242 Q HN 0.542 nan 8.270 nan 0.000 0.446 243 K N 0.485 121.155 120.400 0.451 0.000 2.818 243 K HA 0.337 4.657 4.320 -0.000 0.000 0.287 243 K C -2.153 174.587 176.600 0.233 0.000 1.061 243 K CA -0.559 55.872 56.287 0.240 0.000 0.858 243 K CB 1.572 34.201 32.500 0.215 0.000 1.456 243 K HN 0.791 nan 8.250 nan 0.000 0.364 244 W N 0.644 121.894 121.300 -0.083 0.000 3.137 244 W HA 0.803 5.463 4.660 -0.000 0.000 0.324 244 W C -2.015 174.392 176.519 -0.186 0.000 1.253 244 W CA -0.911 56.281 57.345 -0.256 0.000 1.183 244 W CB 1.179 30.202 29.460 -0.727 0.000 1.424 244 W HN 0.717 nan 8.180 nan 0.000 0.566 245 A N 1.187 124.167 122.820 0.268 0.000 2.414 245 A HA 0.942 5.261 4.320 -0.000 0.000 0.306 245 A C -1.397 176.566 177.584 0.632 0.000 1.054 245 A CA -0.439 51.778 52.037 0.301 0.000 0.724 245 A CB 1.499 20.599 19.000 0.166 0.000 1.267 245 A HN 1.458 nan 8.150 nan 0.000 0.418 246 A N 0.596 123.735 122.820 0.531 0.000 2.475 246 A HA 0.830 5.150 4.320 -0.000 0.000 0.301 246 A C -1.232 176.324 177.584 -0.047 0.000 1.059 246 A CA -0.595 51.624 52.037 0.303 0.000 0.710 246 A CB 1.658 20.796 19.000 0.230 0.000 1.288 246 A HN 2.053 nan 8.150 nan 0.000 0.408 247 V N 1.909 121.553 119.914 -0.450 0.000 2.876 247 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 247 V C -1.065 174.708 176.094 -0.536 0.000 1.085 247 V CA -0.486 61.446 62.300 -0.613 0.000 0.945 247 V CB 2.232 33.364 31.823 -1.152 0.000 1.017 247 V HN 0.849 nan 8.190 nan 0.000 0.428 248 V N 6.313 125.989 119.914 -0.396 0.000 2.427 248 V HA 0.728 4.848 4.120 -0.000 0.000 0.286 248 V C -0.130 175.728 176.094 -0.395 0.000 1.034 248 V CA -0.025 62.070 62.300 -0.342 0.000 0.893 248 V CB 1.468 33.167 31.823 -0.208 0.000 0.982 248 V HN 0.961 nan 8.190 nan 0.000 0.452 249 V N 3.290 122.949 119.914 -0.425 0.000 3.114 249 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 249 V C -3.011 172.972 176.094 -0.186 0.000 1.168 249 V CA -2.713 59.352 62.300 -0.391 0.000 1.015 249 V CB 2.340 33.629 31.823 -0.890 0.000 1.050 249 V HN 0.638 nan 8.190 nan 0.000 0.433 250 P HA 0.398 nan 4.420 nan 0.000 0.274 250 P C -0.369 176.947 177.300 0.028 0.000 1.237 250 P CA -0.397 62.706 63.100 0.006 0.000 0.793 250 P CB 0.471 32.205 31.700 0.057 0.000 0.977 251 L N 1.251 122.495 121.223 0.034 0.000 2.456 251 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 251 L C 1.601 178.533 176.870 0.102 0.000 1.189 251 L CA 0.676 55.563 54.840 0.077 0.000 0.846 251 L CB -0.622 41.477 42.059 0.068 0.000 1.111 251 L HN 0.790 nan 8.230 nan 0.000 0.475 252 G N 2.244 111.128 108.800 0.139 0.000 2.179 252 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 252 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 252 G C 0.625 175.607 174.900 0.136 0.000 1.010 252 G CA 0.693 45.872 45.100 0.130 0.000 0.736 252 G HN 0.755 nan 8.290 nan 0.000 0.513 253 K N -1.313 119.191 120.400 0.173 0.000 2.585 253 K HA 0.182 4.502 4.320 -0.000 0.000 0.210 253 K C 1.509 178.302 176.600 0.323 0.000 1.294 253 K CA 0.287 56.696 56.287 0.204 0.000 1.025 253 K CB 0.521 33.136 32.500 0.191 0.000 1.076 253 K HN 0.210 nan 8.250 nan 0.000 0.613 254 E N 1.217 121.593 120.200 0.295 0.000 2.118 254 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 254 E C 1.363 178.215 176.600 0.420 0.000 0.992 254 E CA 1.434 58.028 56.400 0.324 0.000 0.804 254 E CB 0.020 29.950 29.700 0.383 0.000 0.741 254 E HN 0.191 nan 8.360 nan 0.000 0.458 255 Q N 0.292 120.299 119.800 0.345 0.000 2.364 255 Q HA -0.009 4.331 4.340 -0.000 0.000 0.207 255 Q C 0.943 177.089 176.000 0.244 0.000 0.970 255 Q CA 0.742 56.713 55.803 0.280 0.000 0.888 255 Q CB 0.014 28.864 28.738 0.186 0.000 0.951 255 Q HN 0.242 nan 8.270 nan 0.000 0.469 256 N N -0.451 118.387 118.700 0.230 0.000 2.521 256 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 256 N C -0.799 174.687 175.510 -0.040 0.000 1.146 256 N CA 0.472 53.553 53.050 0.052 0.000 0.893 256 N CB 0.292 38.721 38.487 -0.096 0.000 0.975 256 N HN 0.271 nan 8.380 nan 0.000 0.451 257 Y N -0.156 120.237 120.300 0.156 0.000 2.446 257 Y HA 0.352 4.902 4.550 -0.000 0.000 0.345 257 Y C 0.652 176.751 175.900 0.332 0.000 0.984 257 Y CA -1.131 57.097 58.100 0.213 0.000 1.058 257 Y CB 1.650 40.168 38.460 0.097 0.000 1.220 257 Y HN -0.197 nan 8.280 nan 0.000 0.455 258 T N -1.431 113.393 114.554 0.450 0.000 2.908 258 T HA 0.554 4.904 4.350 -0.000 0.000 0.290 258 T C -1.039 173.529 174.700 -0.220 0.000 1.034 258 T CA -0.885 61.298 62.100 0.138 0.000 1.010 258 T CB 1.492 70.376 68.868 0.027 0.000 1.068 258 T HN 0.817 nan 8.240 nan 0.000 0.481 259 c N 3.642 121.847 118.600 -0.658 0.000 2.319 259 c HA 0.655 5.225 4.570 -0.000 0.000 0.323 259 c C -0.892 172.714 174.090 -0.806 0.000 1.277 259 c CA -0.480 55.217 56.329 -1.054 0.000 1.517 259 c CB -0.819 40.953 42.510 -1.230 0.000 2.206 259 c HN 0.997 nan 8.230 nan 0.000 0.486 260 H N 4.795 123.660 119.070 -0.340 0.000 2.587 260 H HA 0.461 5.017 4.556 -0.000 0.000 0.325 260 H C -0.517 174.502 175.328 -0.514 0.000 1.012 260 H CA -0.306 55.530 56.048 -0.352 0.000 1.213 260 H CB 1.598 31.210 29.762 -0.250 0.000 1.431 260 H HN 0.553 nan 8.280 nan 0.000 0.492 261 V N 5.344 125.032 119.914 -0.376 0.000 2.394 261 V HA 0.175 4.295 4.120 -0.000 0.000 0.282 261 V C 0.086 175.929 176.094 -0.418 0.000 1.031 261 V CA -0.618 61.470 62.300 -0.354 0.000 0.881 261 V CB 0.994 32.698 31.823 -0.198 0.000 0.982 261 V HN 0.710 nan 8.190 nan 0.000 0.451 262 H N 3.953 123.003 119.070 -0.034 0.000 2.547 262 H HA 0.684 5.240 4.556 -0.000 0.000 0.342 262 H C -0.777 174.558 175.328 0.011 0.000 1.048 262 H CA -0.400 55.640 56.048 -0.014 0.000 1.204 262 H CB 2.033 31.777 29.762 -0.031 0.000 1.493 262 H HN 0.851 nan 8.280 nan 0.000 0.511 263 H N 0.395 119.473 119.070 0.014 0.000 2.966 263 H HA 0.168 4.724 4.556 -0.000 0.000 0.330 263 H C 0.841 176.164 175.328 -0.008 0.000 1.292 263 H CA -0.640 55.380 56.048 -0.047 0.000 1.127 263 H CB 1.939 31.648 29.762 -0.089 0.000 1.863 263 H HN 0.491 nan 8.280 nan 0.000 0.543 264 K N 0.306 120.316 120.400 -0.651 0.000 2.155 264 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 264 K C 1.444 177.998 176.600 -0.076 0.000 1.052 264 K CA 1.357 57.450 56.287 -0.324 0.000 0.948 264 K CB -0.336 31.934 32.500 -0.384 0.000 0.728 264 K HN 0.656 nan 8.250 nan 0.000 0.448 265 G N 0.873 109.735 108.800 0.103 0.000 2.712 265 G HA2 0.057 4.017 3.960 -0.000 0.000 0.212 265 G HA3 0.057 4.017 3.960 -0.000 0.000 0.212 265 G C 0.367 175.361 174.900 0.156 0.000 1.142 265 G CA -0.080 45.141 45.100 0.202 0.000 0.789 265 G HN 0.117 nan 8.290 nan 0.000 0.535 266 L N 1.845 123.158 121.223 0.150 0.000 2.257 266 L HA 0.268 4.608 4.340 -0.000 0.000 0.290 266 L C -0.945 175.968 176.870 0.072 0.000 1.044 266 L CA -1.723 53.180 54.840 0.106 0.000 0.810 266 L CB 1.955 44.078 42.059 0.107 0.000 1.193 266 L HN -0.038 nan 8.230 nan 0.000 0.425 267 P HA -0.118 nan 4.420 nan 0.000 0.228 267 P C -0.407 176.916 177.300 0.038 0.000 1.151 267 P CA 0.848 63.972 63.100 0.040 0.000 0.770 267 P CB 0.235 31.956 31.700 0.036 0.000 0.786 268 E N -0.271 119.959 120.200 0.050 0.000 2.415 268 E HA 0.316 4.666 4.350 -0.000 0.000 0.302 268 E C -2.970 173.670 176.600 0.067 0.000 0.907 268 E CA -2.237 54.194 56.400 0.052 0.000 0.798 268 E CB 0.599 30.322 29.700 0.037 0.000 1.315 268 E HN -0.129 nan 8.360 nan 0.000 0.396 269 P HA -0.135 nan 4.420 nan 0.000 0.265 269 P C -0.223 177.090 177.300 0.022 0.000 1.167 269 P CA 0.363 63.519 63.100 0.094 0.000 0.760 269 P CB 0.879 32.732 31.700 0.255 0.000 0.783 270 L N 2.071 123.279 121.223 -0.025 0.000 2.454 270 L HA 0.490 4.830 4.340 -0.000 0.000 0.256 270 L C 0.994 177.882 176.870 0.031 0.000 1.136 270 L CA -0.217 54.623 54.840 -0.000 0.000 0.804 270 L CB 0.726 42.777 42.059 -0.013 0.000 1.181 270 L HN 0.413 nan 8.230 nan 0.000 0.469 271 T N 1.448 116.037 114.554 0.058 0.000 2.923 271 T HA 0.704 5.054 4.350 -0.000 0.000 0.311 271 T C -1.093 173.625 174.700 0.031 0.000 1.183 271 T CA -0.522 61.641 62.100 0.106 0.000 1.020 271 T CB 2.125 71.120 68.868 0.211 0.000 1.165 271 T HN 0.150 nan 8.240 nan 0.000 0.482 272 L N 1.865 123.072 121.223 -0.026 0.000 2.445 272 L HA 0.699 5.039 4.340 -0.000 0.000 0.262 272 L C -0.266 176.668 176.870 0.107 0.000 0.974 272 L CA -0.708 54.151 54.840 0.031 0.000 0.822 272 L CB 2.256 44.322 42.059 0.012 0.000 1.339 272 L HN 0.428 nan 8.230 nan 0.000 0.409 273 R N 0.279 120.882 120.500 0.172 0.000 2.725 273 R HA 0.424 4.764 4.340 -0.000 0.000 0.277 273 R C -1.596 174.877 176.300 0.288 0.000 0.987 273 R CA -0.754 55.498 56.100 0.254 0.000 0.901 273 R CB 2.457 32.869 30.300 0.186 0.000 1.207 273 R HN 0.590 nan 8.270 nan 0.000 0.463 274 W N 2.911 124.322 121.300 0.185 0.000 2.213 274 W HA 0.300 4.960 4.660 0.000 0.000 0.356 274 W C -0.064 176.503 176.519 0.080 0.000 1.273 274 W CA 0.731 58.164 57.345 0.146 0.000 1.391 274 W CB 0.609 30.186 29.460 0.195 0.000 1.187 274 W HN 0.519 nan 8.180 nan 0.000 0.649 275 K N 0.000 119.738 120.400 -1.103 0.000 2.780 275 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 275 K CA 0.000 55.716 56.287 -0.952 0.000 0.838 275 K CB 0.000 32.262 32.500 -0.396 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543