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 1mhc_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFHT AVSRPGRGEP QYISVGYVDD VQFQRCDSIE EIPRMEPRAP DATA SEQUENCE WMEKERPEYW KELKLKVKNI AQSARANLRT LLRYYNQSEG GSHILQWMVS DATA SEQUENCE cEVGPDMRLL GAHYQAAYDG SDYITLNEDL SSWTAVDMVS QITKSRLESA DATA SEQUENCE GTAEYFRAYV EGEcLELLHR FLRNGKEILQ RADPPKAHVA HHPRPKGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQKD EEDLTQDMEL VETRPSGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcY VHHEGLTEPL ALKWRS 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 3.859 3.960 -0.168 0.000 0.244 1 G C 0.000 174.845 174.900 -0.091 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 S N 0.674 116.275 115.700 -0.163 0.000 2.372 2 S HA -0.078 4.291 4.470 -0.168 0.000 0.227 2 S C 1.006 175.196 174.600 -0.684 0.000 1.044 2 S CA 1.091 59.045 58.200 -0.410 0.000 1.050 2 S CB -0.137 62.798 63.200 -0.441 0.000 0.901 2 S HN 0.712 nan 8.310 nan 0.000 0.447 3 H N -0.427 118.680 119.070 0.062 0.000 2.865 3 H HA 0.662 5.115 4.556 -0.171 0.000 0.372 3 H C -0.587 174.794 175.328 0.090 0.000 1.173 3 H CA -0.733 55.362 56.048 0.079 0.000 1.147 3 H CB 1.919 31.726 29.762 0.073 0.000 1.805 3 H HN 0.296 nan 8.280 nan 0.000 0.553 4 S N 1.192 117.043 115.700 0.251 0.000 2.537 4 S HA 0.405 4.774 4.470 -0.168 0.000 0.270 4 S C -1.466 173.287 174.600 0.256 0.000 1.142 4 S CA -0.917 57.411 58.200 0.212 0.000 0.870 4 S CB 2.100 65.409 63.200 0.182 0.000 1.112 4 S HN 0.353 nan 8.310 nan 0.000 0.466 5 L N 2.284 123.659 121.223 0.254 0.000 2.305 5 L HA 0.694 4.934 4.340 -0.168 0.000 0.284 5 L C -0.620 176.458 176.870 0.346 0.000 1.013 5 L CA -0.266 54.768 54.840 0.323 0.000 0.819 5 L CB 0.831 43.057 42.059 0.278 0.000 1.227 5 L HN 0.848 nan 8.230 nan 0.000 0.417 6 R N 4.677 125.370 120.500 0.322 0.000 2.621 6 R HA 0.547 4.786 4.340 -0.168 0.000 0.292 6 R C -1.691 174.697 176.300 0.146 0.000 0.969 6 R CA -0.750 55.499 56.100 0.248 0.000 0.887 6 R CB 1.911 32.349 30.300 0.231 0.000 1.180 6 R HN 0.457 nan 8.270 nan 0.000 0.450 7 Y N 1.368 121.646 120.300 -0.036 0.000 2.409 7 Y HA 0.457 4.908 4.550 -0.164 0.000 0.343 7 Y C -0.585 175.023 175.900 -0.487 0.000 0.973 7 Y CA -0.915 57.107 58.100 -0.129 0.000 1.064 7 Y CB 1.588 39.987 38.460 -0.100 0.000 1.207 7 Y HN 0.405 nan 8.280 nan 0.000 0.452 8 F N 2.998 122.902 119.950 -0.077 0.000 2.403 8 F HA 0.415 4.935 4.527 -0.013 0.000 0.355 8 F C -0.015 175.592 175.800 -0.320 0.000 1.119 8 F CA -0.846 57.085 58.000 -0.116 0.000 1.007 8 F CB 0.797 39.773 39.000 -0.040 0.000 1.194 8 F HN 0.446 nan 8.300 nan 0.000 0.443 9 H N 1.666 120.486 119.070 -0.416 0.000 2.492 9 H HA 0.594 5.052 4.556 -0.164 0.000 0.345 9 H C -0.734 174.254 175.328 -0.566 0.000 1.136 9 H CA -0.831 54.791 56.048 -0.709 0.000 1.202 9 H CB 2.232 30.999 29.762 -1.658 0.000 1.524 9 H HN 0.384 nan 8.280 nan 0.000 0.506 10 T N 1.811 116.232 114.554 -0.221 0.000 2.937 10 T HA 0.501 4.750 4.350 -0.168 0.000 0.297 10 T C -0.446 174.333 174.700 0.132 0.000 0.991 10 T CA -0.696 61.394 62.100 -0.015 0.000 0.990 10 T CB 1.490 70.346 68.868 -0.019 0.000 0.991 10 T HN 0.738 nan 8.240 nan 0.000 0.440 11 A N 2.788 125.797 122.820 0.316 0.000 2.337 11 A HA 0.894 5.113 4.320 -0.168 0.000 0.329 11 A C -0.745 176.978 177.584 0.232 0.000 1.146 11 A CA -0.655 51.602 52.037 0.366 0.000 0.800 11 A CB 1.117 20.412 19.000 0.492 0.000 1.220 11 A HN 0.670 nan 8.150 nan 0.000 0.472 12 V N 2.028 122.050 119.914 0.180 0.000 2.638 12 V HA 0.551 4.571 4.120 -0.168 0.000 0.306 12 V C 0.222 176.388 176.094 0.121 0.000 1.052 12 V CA -0.372 62.002 62.300 0.124 0.000 0.885 12 V CB 2.084 33.953 31.823 0.077 0.000 0.999 12 V HN 1.124 nan 8.190 nan 0.000 0.424 13 S N 5.404 121.176 115.700 0.120 0.000 2.541 13 S HA 0.678 5.047 4.470 -0.168 0.000 0.283 13 S C 0.141 174.787 174.600 0.076 0.000 1.196 13 S CA -0.668 57.600 58.200 0.113 0.000 1.062 13 S CB 1.108 64.402 63.200 0.157 0.000 1.009 13 S HN 0.699 nan 8.310 nan 0.000 0.502 14 R N 0.533 121.071 120.500 0.063 0.000 3.152 14 R HA -0.089 4.150 4.340 -0.168 0.000 0.252 14 R C -2.301 174.016 176.300 0.027 0.000 0.930 14 R CA 0.574 56.699 56.100 0.041 0.000 0.642 14 R CB -3.003 27.318 30.300 0.034 0.000 1.205 14 R HN 0.670 nan 8.270 nan 0.000 0.452 15 P HA 0.017 nan 4.420 nan 0.000 0.212 15 P C 0.608 177.916 177.300 0.013 0.000 1.180 15 P CA 1.696 64.811 63.100 0.025 0.000 0.906 15 P CB 0.324 32.045 31.700 0.036 0.000 0.782 16 G N -1.958 106.851 108.800 0.015 0.000 2.345 16 G HA2 0.158 4.017 3.960 -0.168 0.000 0.310 16 G HA3 0.158 4.017 3.960 -0.168 0.000 0.310 16 G C -1.628 173.280 174.900 0.012 0.000 1.476 16 G CA -1.143 43.962 45.100 0.009 0.000 0.978 16 G HN 0.024 nan 8.290 nan 0.000 0.656 17 R N 0.027 120.533 120.500 0.010 0.000 2.442 17 R HA 0.503 4.742 4.340 -0.168 0.000 0.291 17 R C 1.540 177.845 176.300 0.009 0.000 1.069 17 R CA 1.566 57.673 56.100 0.011 0.000 1.022 17 R CB 0.931 31.236 30.300 0.009 0.000 0.976 17 R HN 2.235 nan 8.270 nan 0.000 0.443 18 G N 1.288 110.095 108.800 0.012 0.000 2.253 18 G HA2 -0.301 3.558 3.960 -0.168 0.000 0.251 18 G HA3 -0.301 3.558 3.960 -0.168 0.000 0.251 18 G C 0.009 174.915 174.900 0.010 0.000 0.998 18 G CA -0.001 45.105 45.100 0.010 0.000 0.621 18 G HN 0.565 nan 8.290 nan 0.000 0.524 19 E N 1.828 122.035 120.200 0.011 0.000 2.283 19 E HA 0.458 4.707 4.350 -0.168 0.000 0.267 19 E C -2.282 174.330 176.600 0.021 0.000 1.045 19 E CA -1.607 54.799 56.400 0.010 0.000 0.884 19 E CB 1.594 31.297 29.700 0.006 0.000 1.106 19 E HN 0.265 nan 8.360 nan 0.000 0.408 20 P HA 0.129 nan 4.420 nan 0.000 0.284 20 P C -0.488 176.849 177.300 0.062 0.000 1.258 20 P CA -0.198 62.926 63.100 0.040 0.000 0.824 20 P CB 1.280 32.994 31.700 0.025 0.000 1.038 21 Q N 0.263 120.124 119.800 0.102 0.000 2.187 21 Q HA -0.005 4.234 4.340 -0.168 0.000 0.199 21 Q C 0.049 176.177 176.000 0.213 0.000 0.957 21 Q CA 1.508 57.394 55.803 0.138 0.000 0.857 21 Q CB -0.263 28.560 28.738 0.142 0.000 0.929 21 Q HN 0.530 nan 8.270 nan 0.000 0.453 22 Y N -0.273 120.074 120.300 0.078 0.000 2.477 22 Y HA 0.599 5.053 4.550 -0.161 0.000 0.347 22 Y C -1.548 174.389 175.900 0.063 0.000 0.981 22 Y CA -1.924 56.232 58.100 0.094 0.000 1.033 22 Y CB 1.295 39.831 38.460 0.127 0.000 1.245 22 Y HN -0.050 nan 8.280 nan 0.000 0.455 23 I N 5.478 125.523 120.570 -0.875 0.000 2.710 23 I HA 0.577 4.647 4.170 -0.168 0.000 0.290 23 I C -1.854 173.799 176.117 -0.774 0.000 1.318 23 I CA -0.154 60.703 61.300 -0.739 0.000 1.045 23 I CB 1.625 39.450 38.000 -0.292 0.000 1.307 23 I HN 0.769 nan 8.210 nan 0.000 0.424 24 S N 6.641 121.962 115.700 -0.632 0.000 2.549 24 S HA 0.867 5.236 4.470 -0.168 0.000 0.280 24 S C -0.913 173.555 174.600 -0.221 0.000 1.109 24 S CA -0.598 57.356 58.200 -0.410 0.000 0.905 24 S CB 1.877 64.814 63.200 -0.438 0.000 1.081 24 S HN 0.909 nan 8.310 nan 0.000 0.477 25 V N -0.807 119.019 119.914 -0.147 0.000 2.735 25 V HA 1.004 5.024 4.120 -0.168 0.000 0.310 25 V C 0.219 176.200 176.094 -0.188 0.000 1.061 25 V CA -0.412 61.783 62.300 -0.175 0.000 0.913 25 V CB 1.179 32.905 31.823 -0.162 0.000 1.005 25 V HN 1.294 nan 8.190 nan 0.000 0.428 26 G N 2.074 110.502 108.800 -0.620 0.000 2.400 26 G HA2 0.716 4.576 3.960 -0.168 0.000 0.333 26 G HA3 0.716 4.576 3.960 -0.168 0.000 0.333 26 G C -1.877 172.412 174.900 -1.020 0.000 1.143 26 G CA -0.668 43.765 45.100 -1.112 0.000 0.914 26 G HN 0.722 nan 8.290 nan 0.000 0.480 27 Y N -0.377 119.757 120.300 -0.277 0.000 2.553 27 Y HA 0.510 4.983 4.550 -0.129 0.000 0.347 27 Y C -0.368 175.837 175.900 0.509 0.000 1.019 27 Y CA -0.745 57.470 58.100 0.191 0.000 1.032 27 Y CB 3.001 41.587 38.460 0.211 0.000 1.284 27 Y HN 0.393 nan 8.280 nan 0.000 0.466 28 V N 3.771 124.129 119.914 0.741 0.000 2.376 28 V HA 0.310 4.330 4.120 -0.168 0.000 0.287 28 V C -0.383 175.999 176.094 0.481 0.000 1.015 28 V CA -0.795 61.826 62.300 0.536 0.000 0.834 28 V CB 0.746 32.807 31.823 0.397 0.000 1.001 28 V HN 0.998 nan 8.190 nan 0.000 0.428 29 D N 3.301 123.939 120.400 0.397 0.000 3.845 29 D HA -0.226 4.313 4.640 -0.168 0.000 0.144 29 D C 0.536 177.039 176.300 0.339 0.000 0.889 29 D CA 1.822 56.022 54.000 0.333 0.000 1.096 29 D CB -0.346 40.684 40.800 0.384 0.000 0.515 29 D HN 0.674 nan 8.370 nan 0.000 0.525 30 D N 0.514 121.163 120.400 0.416 0.000 2.388 30 D HA 0.249 4.789 4.640 -0.168 0.000 0.221 30 D C -0.286 176.421 176.300 0.678 0.000 1.133 30 D CA 0.199 54.464 54.000 0.441 0.000 0.831 30 D CB 0.599 41.584 40.800 0.308 0.000 0.962 30 D HN -0.021 nan 8.370 nan 0.000 0.502 31 V N 1.342 121.661 119.914 0.675 0.000 2.384 31 V HA 0.184 4.204 4.120 -0.168 0.000 0.287 31 V C 0.235 176.570 176.094 0.402 0.000 1.020 31 V CA -0.929 61.688 62.300 0.528 0.000 0.850 31 V CB 2.332 34.466 31.823 0.517 0.000 0.987 31 V HN -0.050 nan 8.190 nan 0.000 0.436 32 Q N 2.906 122.699 119.800 -0.010 0.000 2.304 32 Q HA 0.274 4.513 4.340 -0.168 0.000 0.260 32 Q C 0.234 176.077 176.000 -0.262 0.000 0.965 32 Q CA -0.218 55.238 55.803 -0.578 0.000 0.898 32 Q CB 0.877 29.141 28.738 -0.791 0.000 1.196 32 Q HN 0.830 nan 8.270 nan 0.000 0.402 33 F N 1.523 121.279 119.950 -0.323 0.000 2.653 33 F HA 0.254 4.686 4.527 -0.158 0.000 0.288 33 F C 0.193 175.824 175.800 -0.282 0.000 1.121 33 F CA -0.402 57.362 58.000 -0.394 0.000 1.384 33 F CB 0.443 39.241 39.000 -0.338 0.000 1.115 33 F HN 0.542 nan 8.300 nan 0.000 0.599 34 Q N 0.717 120.307 119.800 -0.351 0.000 2.685 34 Q HA 0.457 4.696 4.340 -0.168 0.000 0.301 34 Q C -1.550 174.337 176.000 -0.189 0.000 0.924 34 Q CA -1.165 54.576 55.803 -0.102 0.000 0.755 34 Q CB 2.076 30.938 28.738 0.206 0.000 1.470 34 Q HN 0.305 nan 8.270 nan 0.000 0.434 35 R N 0.713 121.187 120.500 -0.043 0.000 2.574 35 R HA 0.662 4.901 4.340 -0.168 0.000 0.288 35 R C -1.870 174.445 176.300 0.024 0.000 1.004 35 R CA -0.324 55.737 56.100 -0.065 0.000 0.895 35 R CB 2.007 32.257 30.300 -0.083 0.000 1.191 35 R HN 0.862 nan 8.270 nan 0.000 0.444 36 C N 2.594 121.894 119.300 0.000 0.000 2.507 36 C HA 0.644 5.003 4.460 -0.168 0.000 0.319 36 C C -0.572 174.395 174.990 -0.038 0.000 1.208 36 C CA -0.552 58.504 59.018 0.063 0.000 1.619 36 C CB 1.668 29.507 27.740 0.166 0.000 2.230 36 C HN 0.804 nan 8.230 nan 0.000 0.492 37 D N -0.146 120.280 120.400 0.043 0.000 2.732 37 D HA 0.716 5.256 4.640 -0.168 0.000 0.292 37 D C -1.116 175.285 176.300 0.169 0.000 1.135 37 D CA -0.090 53.930 54.000 0.034 0.000 1.071 37 D CB 2.083 42.899 40.800 0.028 0.000 1.457 37 D HN 0.517 nan 8.370 nan 0.000 0.547 38 S N 0.344 116.138 115.700 0.156 0.000 2.481 38 S HA 0.449 4.818 4.470 -0.168 0.000 0.262 38 S C -1.856 172.814 174.600 0.117 0.000 1.061 38 S CA -0.516 57.785 58.200 0.170 0.000 1.039 38 S CB -0.218 63.135 63.200 0.254 0.000 1.170 38 S HN 0.298 nan 8.310 nan 0.000 0.437 39 I N 3.883 124.501 120.570 0.080 0.000 2.354 39 I HA 0.405 4.475 4.170 -0.168 0.000 0.286 39 I C 0.294 176.443 176.117 0.053 0.000 1.007 39 I CA -0.194 61.142 61.300 0.059 0.000 1.167 39 I CB 1.355 39.379 38.000 0.040 0.000 1.320 39 I HN 0.803 nan 8.210 nan 0.000 0.458 40 E N 5.297 125.529 120.200 0.053 0.000 2.297 40 E HA -0.269 3.980 4.350 -0.168 0.000 0.228 40 E C 0.111 176.738 176.600 0.044 0.000 1.213 40 E CA 0.754 57.180 56.400 0.044 0.000 0.712 40 E CB -0.907 28.813 29.700 0.034 0.000 1.202 40 E HN 0.775 nan 8.360 nan 0.000 0.376 41 E N -2.736 117.497 120.200 0.055 0.000 3.927 41 E HA -0.250 3.999 4.350 -0.168 0.000 0.330 41 E C 0.258 176.892 176.600 0.056 0.000 0.751 41 E CA 1.130 57.562 56.400 0.054 0.000 1.254 41 E CB -1.374 28.350 29.700 0.040 0.000 1.643 41 E HN 0.671 nan 8.360 nan 0.000 0.430 42 I N -1.602 119.003 120.570 0.058 0.000 2.354 42 I HA 0.554 4.623 4.170 -0.168 0.000 0.292 42 I C -2.519 173.644 176.117 0.076 0.000 0.989 42 I CA -2.440 58.895 61.300 0.058 0.000 1.188 42 I CB 1.372 39.398 38.000 0.044 0.000 1.342 42 I HN -0.309 nan 8.210 nan 0.000 0.457 43 P HA 0.400 nan 4.420 nan 0.000 0.286 43 P C -1.329 176.030 177.300 0.098 0.000 1.261 43 P CA -0.511 62.659 63.100 0.116 0.000 0.821 43 P CB 1.215 32.991 31.700 0.128 0.000 1.013 44 R N 2.643 123.204 120.500 0.102 0.000 2.686 44 R HA 0.704 4.943 4.340 -0.168 0.000 0.283 44 R C -0.372 175.991 176.300 0.104 0.000 0.978 44 R CA -0.888 55.257 56.100 0.075 0.000 0.897 44 R CB 1.578 31.902 30.300 0.040 0.000 1.192 44 R HN 0.534 nan 8.270 nan 0.000 0.457 45 M N 1.352 121.016 119.600 0.107 0.000 2.393 45 M HA 0.449 4.828 4.480 -0.168 0.000 0.299 45 M C -0.709 175.629 176.300 0.062 0.000 1.103 45 M CA -0.359 55.052 55.300 0.184 0.000 0.910 45 M CB 3.111 35.938 32.600 0.378 0.000 1.659 45 M HN 0.383 nan 8.290 nan 0.000 0.445 46 E N 2.610 122.861 120.200 0.085 0.000 2.292 46 E HA 0.493 4.743 4.350 -0.168 0.000 0.272 46 E C -2.699 173.930 176.600 0.049 0.000 0.881 46 E CA -1.901 54.483 56.400 -0.027 0.000 0.754 46 E CB 2.972 32.643 29.700 -0.049 0.000 1.201 46 E HN 0.253 nan 8.360 nan 0.000 0.425 47 P HA 0.280 nan 4.420 nan 0.000 0.282 47 P C -0.134 177.117 177.300 -0.081 0.000 1.249 47 P CA -0.428 62.700 63.100 0.047 0.000 0.806 47 P CB 0.870 32.548 31.700 -0.036 0.000 0.984 48 R N 0.893 121.306 120.500 -0.145 0.000 2.538 48 R HA 0.525 4.764 4.340 -0.168 0.000 0.372 48 R C -0.308 175.811 176.300 -0.302 0.000 0.950 48 R CA -0.089 55.889 56.100 -0.203 0.000 1.168 48 R CB 1.062 31.239 30.300 -0.205 0.000 1.542 48 R HN 0.482 nan 8.270 nan 0.000 0.536 49 A N 0.889 123.435 122.820 -0.457 0.000 2.475 49 A HA 0.601 4.820 4.320 -0.168 0.000 0.301 49 A C -2.296 174.889 177.584 -0.665 0.000 1.059 49 A CA -1.255 50.339 52.037 -0.738 0.000 0.710 49 A CB 1.897 19.989 19.000 -1.514 0.000 1.288 49 A HN -0.199 nan 8.150 nan 0.000 0.408 50 P HA -0.167 nan 4.420 nan 0.000 0.214 50 P C 1.200 178.420 177.300 -0.134 0.000 1.163 50 P CA 2.091 65.072 63.100 -0.198 0.000 0.889 50 P CB -0.165 31.508 31.700 -0.046 0.000 0.790 51 W N -1.710 119.535 121.300 -0.093 0.000 2.560 51 W HA -0.056 4.498 4.660 -0.177 0.000 0.252 51 W C 1.138 177.580 176.519 -0.128 0.000 1.242 51 W CA 0.683 57.963 57.345 -0.109 0.000 1.242 51 W CB -1.640 27.734 29.460 -0.143 0.000 1.136 51 W HN -0.145 nan 8.180 nan 0.000 0.625 52 M N 1.159 120.577 119.600 -0.304 0.000 2.595 52 M HA 0.008 4.387 4.480 -0.168 0.000 0.248 52 M C 1.224 177.573 176.300 0.081 0.000 1.119 52 M CA 0.809 56.019 55.300 -0.150 0.000 1.079 52 M CB -1.058 31.449 32.600 -0.156 0.000 1.472 52 M HN 0.313 nan 8.290 nan 0.000 0.501 53 E N 0.373 120.599 120.200 0.042 0.000 2.435 53 E HA -0.050 4.199 4.350 -0.168 0.000 0.195 53 E C 0.963 177.622 176.600 0.099 0.000 1.029 53 E CA 0.418 56.862 56.400 0.073 0.000 0.865 53 E CB 0.146 29.861 29.700 0.025 0.000 0.833 53 E HN 0.478 nan 8.360 nan 0.000 0.510 54 K N 1.046 121.506 120.400 0.100 0.000 2.469 54 K HA 0.109 4.328 4.320 -0.168 0.000 0.201 54 K C -0.014 176.645 176.600 0.098 0.000 1.028 54 K CA 0.202 56.548 56.287 0.098 0.000 1.170 54 K CB 0.406 32.968 32.500 0.102 0.000 0.874 54 K HN -0.018 nan 8.250 nan 0.000 0.507 55 E N 1.638 121.908 120.200 0.118 0.000 2.204 55 E HA 0.181 4.430 4.350 -0.168 0.000 0.276 55 E C -0.278 176.436 176.600 0.190 0.000 0.974 55 E CA -0.722 55.728 56.400 0.084 0.000 0.815 55 E CB 1.278 30.916 29.700 -0.104 0.000 1.119 55 E HN 0.056 nan 8.360 nan 0.000 0.393 56 R N 2.434 123.033 120.500 0.165 0.000 2.679 56 R HA 0.141 4.380 4.340 -0.168 0.000 0.269 56 R C -1.478 175.003 176.300 0.301 0.000 1.076 56 R CA -1.180 55.034 56.100 0.191 0.000 1.160 56 R CB -0.631 29.755 30.300 0.144 0.000 1.054 56 R HN 0.264 nan 8.270 nan 0.000 0.507 57 P HA -0.211 nan 4.420 nan 0.000 0.222 57 P C 0.590 178.096 177.300 0.343 0.000 1.147 57 P CA 1.174 64.501 63.100 0.378 0.000 0.790 57 P CB 0.264 32.097 31.700 0.221 0.000 0.780 58 E N -0.626 119.712 120.200 0.230 0.000 2.110 58 E HA -0.221 4.028 4.350 -0.168 0.000 0.193 58 E C 2.026 178.709 176.600 0.139 0.000 0.988 58 E CA 0.822 57.319 56.400 0.163 0.000 0.804 58 E CB -0.479 29.294 29.700 0.121 0.000 0.745 58 E HN 0.203 nan 8.360 nan 0.000 0.458 59 Y N -0.291 120.008 120.300 -0.002 0.000 2.114 59 Y HA -0.265 4.183 4.550 -0.171 0.000 0.282 59 Y C 1.569 177.359 175.900 -0.184 0.000 1.165 59 Y CA 2.213 60.219 58.100 -0.155 0.000 1.148 59 Y CB -0.596 37.661 38.460 -0.338 0.000 0.972 59 Y HN 0.106 nan 8.280 nan 0.000 0.504 60 W N 0.605 122.031 121.300 0.210 0.000 2.595 60 W HA -0.059 4.498 4.660 -0.173 0.000 0.257 60 W C 2.097 178.642 176.519 0.043 0.000 1.267 60 W CA 0.413 57.831 57.345 0.121 0.000 1.300 60 W CB -0.035 29.534 29.460 0.183 0.000 1.120 60 W HN -0.126 nan 8.180 nan 0.000 0.618 61 K N 0.784 121.299 120.400 0.191 0.000 2.005 61 K HA -0.067 4.152 4.320 -0.168 0.000 0.206 61 K C 1.666 178.300 176.600 0.056 0.000 1.044 61 K CA 1.259 57.621 56.287 0.125 0.000 0.942 61 K CB -0.940 31.624 32.500 0.107 0.000 0.727 61 K HN 0.226 nan 8.250 nan 0.000 0.439 62 E N 0.872 121.073 120.200 0.002 0.000 2.130 62 E HA -0.202 4.047 4.350 -0.168 0.000 0.196 62 E C 1.958 178.526 176.600 -0.054 0.000 0.998 62 E CA 0.823 57.205 56.400 -0.030 0.000 0.806 62 E CB -0.143 29.526 29.700 -0.050 0.000 0.738 62 E HN 0.007 nan 8.360 nan 0.000 0.459 63 L N 1.544 122.691 121.223 -0.126 0.000 2.056 63 L HA -0.181 4.059 4.340 -0.168 0.000 0.207 63 L C 2.293 179.196 176.870 0.055 0.000 1.078 63 L CA 1.808 56.596 54.840 -0.087 0.000 0.749 63 L CB -0.279 41.664 42.059 -0.193 0.000 0.901 63 L HN -0.091 nan 8.230 nan 0.000 0.433 64 K N -0.693 119.765 120.400 0.097 0.000 2.063 64 K HA -0.198 4.021 4.320 -0.168 0.000 0.208 64 K C 2.086 178.736 176.600 0.082 0.000 1.048 64 K CA 1.764 58.121 56.287 0.117 0.000 0.928 64 K CB -0.243 32.331 32.500 0.124 0.000 0.713 64 K HN 0.382 nan 8.250 nan 0.000 0.442 65 L N 0.756 122.014 121.223 0.058 0.000 2.017 65 L HA -0.187 4.052 4.340 -0.168 0.000 0.208 65 L C 2.294 179.184 176.870 0.034 0.000 1.073 65 L CA 1.555 56.419 54.840 0.040 0.000 0.745 65 L CB -0.285 41.792 42.059 0.030 0.000 0.894 65 L HN 0.184 nan 8.230 nan 0.000 0.432 66 K N -0.710 119.713 120.400 0.038 0.000 2.288 66 K HA -0.073 4.147 4.320 -0.168 0.000 0.201 66 K C 1.925 178.556 176.600 0.051 0.000 1.048 66 K CA 0.734 57.044 56.287 0.038 0.000 0.956 66 K CB -0.023 32.507 32.500 0.050 0.000 0.746 66 K HN 0.141 nan 8.250 nan 0.000 0.461 67 V N 1.861 121.830 119.914 0.090 0.000 2.407 67 V HA -0.175 3.844 4.120 -0.168 0.000 0.245 67 V C 2.109 178.226 176.094 0.039 0.000 1.041 67 V CA 1.445 63.822 62.300 0.129 0.000 1.040 67 V CB -0.288 31.671 31.823 0.226 0.000 0.671 67 V HN 0.228 nan 8.190 nan 0.000 0.455 68 K N 0.602 121.029 120.400 0.044 0.000 2.057 68 K HA -0.184 4.035 4.320 -0.168 0.000 0.207 68 K C 1.884 178.470 176.600 -0.023 0.000 1.049 68 K CA 1.924 58.224 56.287 0.021 0.000 0.931 68 K CB -0.528 31.989 32.500 0.030 0.000 0.714 68 K HN 0.573 nan 8.250 nan 0.000 0.440 69 N N 0.660 119.342 118.700 -0.030 0.000 2.171 69 N HA -0.044 4.595 4.740 -0.168 0.000 0.184 69 N C 1.991 177.444 175.510 -0.096 0.000 1.021 69 N CA 0.725 53.743 53.050 -0.053 0.000 0.854 69 N CB -0.056 38.406 38.487 -0.041 0.000 0.994 69 N HN 0.080 nan 8.380 nan 0.000 0.426 70 I N 0.879 121.373 120.570 -0.126 0.000 2.394 70 I HA -0.170 3.899 4.170 -0.168 0.000 0.251 70 I C 2.371 178.298 176.117 -0.317 0.000 1.136 70 I CA 0.507 61.688 61.300 -0.197 0.000 1.425 70 I CB -0.304 37.582 38.000 -0.190 0.000 1.079 70 I HN 0.164 nan 8.210 nan 0.000 0.425 71 A N 0.258 122.867 122.820 -0.351 0.000 1.930 71 A HA -0.266 3.953 4.320 -0.168 0.000 0.217 71 A C 2.331 179.865 177.584 -0.083 0.000 1.175 71 A CA 1.728 53.623 52.037 -0.236 0.000 0.627 71 A CB -0.604 18.361 19.000 -0.058 0.000 0.815 71 A HN 0.507 nan 8.150 nan 0.000 0.443 72 Q N -0.080 119.674 119.800 -0.077 0.000 2.016 72 Q HA -0.139 4.101 4.340 -0.168 0.000 0.200 72 Q C 2.139 178.093 176.000 -0.077 0.000 0.978 72 Q CA 1.961 57.731 55.803 -0.055 0.000 0.833 72 Q CB -0.184 28.523 28.738 -0.051 0.000 0.895 72 Q HN 0.572 nan 8.270 nan 0.000 0.427 73 S N 0.621 116.254 115.700 -0.112 0.000 2.419 73 S HA -0.132 4.238 4.470 -0.168 0.000 0.235 73 S C 1.871 176.373 174.600 -0.164 0.000 1.019 73 S CA 0.905 59.016 58.200 -0.148 0.000 0.982 73 S CB -0.239 62.851 63.200 -0.184 0.000 0.789 73 S HN 0.548 nan 8.310 nan 0.000 0.490 74 A N 1.665 124.413 122.820 -0.120 0.000 1.930 74 A HA 0.025 4.244 4.320 -0.168 0.000 0.215 74 A C 2.106 179.685 177.584 -0.008 0.000 1.176 74 A CA 0.968 52.971 52.037 -0.056 0.000 0.632 74 A CB -0.404 18.675 19.000 0.132 0.000 0.819 74 A HN 0.384 nan 8.150 nan 0.000 0.445 75 R N -0.371 120.131 120.500 0.003 0.000 2.075 75 R HA -0.071 4.168 4.340 -0.168 0.000 0.232 75 R C 2.377 178.662 176.300 -0.025 0.000 1.126 75 R CA 1.284 57.394 56.100 0.017 0.000 0.963 75 R CB -0.376 29.937 30.300 0.022 0.000 0.858 75 R HN 0.444 nan 8.270 nan 0.000 0.435 76 A N 1.291 124.076 122.820 -0.058 0.000 1.865 76 A HA -0.234 3.986 4.320 -0.168 0.000 0.217 76 A C 1.814 179.323 177.584 -0.124 0.000 1.191 76 A CA 1.944 53.931 52.037 -0.085 0.000 0.623 76 A CB -0.977 17.963 19.000 -0.099 0.000 0.826 76 A HN 0.556 nan 8.150 nan 0.000 0.444 77 N N -0.538 118.065 118.700 -0.162 0.000 2.205 77 N HA -0.132 4.507 4.740 -0.168 0.000 0.186 77 N C 1.525 176.900 175.510 -0.224 0.000 1.015 77 N CA 0.901 53.813 53.050 -0.231 0.000 0.862 77 N CB -0.142 38.179 38.487 -0.277 0.000 0.986 77 N HN 0.252 nan 8.380 nan 0.000 0.429 78 L N 1.678 122.833 121.223 -0.114 0.000 2.027 78 L HA -0.082 4.157 4.340 -0.168 0.000 0.206 78 L C 2.305 179.131 176.870 -0.074 0.000 1.074 78 L CA 1.461 56.275 54.840 -0.042 0.000 0.745 78 L CB -0.997 41.106 42.059 0.073 0.000 0.898 78 L HN 0.165 nan 8.230 nan 0.000 0.433 79 R N -1.046 119.417 120.500 -0.061 0.000 2.081 79 R HA -0.113 4.126 4.340 -0.168 0.000 0.235 79 R C 2.039 178.282 176.300 -0.094 0.000 1.131 79 R CA 1.751 57.821 56.100 -0.050 0.000 0.960 79 R CB -1.034 29.247 30.300 -0.031 0.000 0.856 79 R HN 0.363 nan 8.270 nan 0.000 0.436 80 T N 2.269 116.723 114.554 -0.166 0.000 2.708 80 T HA -0.083 4.167 4.350 -0.168 0.000 0.266 80 T C 2.088 176.568 174.700 -0.368 0.000 1.037 80 T CA 0.969 62.917 62.100 -0.253 0.000 1.146 80 T CB -0.251 68.401 68.868 -0.359 0.000 0.865 80 T HN 0.112 nan 8.240 nan 0.000 0.435 81 L N 0.331 121.296 121.223 -0.431 0.000 2.042 81 L HA -0.115 4.124 4.340 -0.168 0.000 0.210 81 L C 2.429 179.168 176.870 -0.219 0.000 1.076 81 L CA 0.861 55.405 54.840 -0.493 0.000 0.749 81 L CB -0.449 41.115 42.059 -0.824 0.000 0.893 81 L HN 0.218 nan 8.230 nan 0.000 0.432 82 L N -0.396 120.740 121.223 -0.146 0.000 2.079 82 L HA -0.219 4.020 4.340 -0.168 0.000 0.210 82 L C 2.770 179.664 176.870 0.040 0.000 1.081 82 L CA 1.703 56.520 54.840 -0.039 0.000 0.752 82 L CB -0.548 41.486 42.059 -0.041 0.000 0.896 82 L HN 0.161 nan 8.230 nan 0.000 0.433 83 R N -1.449 119.085 120.500 0.058 0.000 2.062 83 R HA -0.123 4.116 4.340 -0.168 0.000 0.229 83 R C 2.207 178.607 176.300 0.166 0.000 1.128 83 R CA 1.414 57.585 56.100 0.118 0.000 0.960 83 R CB -1.273 29.121 30.300 0.157 0.000 0.855 83 R HN 0.364 nan 8.270 nan 0.000 0.432 84 Y N -0.176 120.038 120.300 -0.143 0.000 2.274 84 Y HA -0.148 4.302 4.550 -0.167 0.000 0.290 84 Y C 1.774 177.508 175.900 -0.276 0.000 1.145 84 Y CA 0.499 58.459 58.100 -0.234 0.000 1.203 84 Y CB -0.645 37.614 38.460 -0.336 0.000 0.984 84 Y HN 0.039 nan 8.280 nan 0.000 0.533 85 Y N 0.392 120.758 120.300 0.110 0.000 2.490 85 Y HA 0.070 4.520 4.550 -0.167 0.000 0.281 85 Y C 0.441 176.376 175.900 0.058 0.000 1.174 85 Y CA -0.402 57.747 58.100 0.082 0.000 1.295 85 Y CB -0.653 37.865 38.460 0.097 0.000 1.062 85 Y HN 0.140 nan 8.280 nan 0.000 0.522 86 N N 1.246 120.028 118.700 0.137 0.000 2.725 86 N HA -0.236 4.403 4.740 -0.168 0.000 0.251 86 N C -0.825 174.746 175.510 0.101 0.000 1.031 86 N CA 0.759 53.863 53.050 0.090 0.000 0.720 86 N CB -1.425 37.102 38.487 0.067 0.000 0.930 86 N HN 0.544 nan 8.380 nan 0.000 0.543 87 Q N 0.118 119.979 119.800 0.102 0.000 2.230 87 Q HA 0.415 4.654 4.340 -0.168 0.000 0.253 87 Q C 0.417 176.460 176.000 0.072 0.000 0.919 87 Q CA -0.649 55.204 55.803 0.082 0.000 0.908 87 Q CB 1.234 29.984 28.738 0.020 0.000 1.245 87 Q HN 0.370 nan 8.270 nan 0.000 0.437 88 S N 1.165 116.918 115.700 0.089 0.000 2.572 88 S HA 0.093 4.463 4.470 -0.168 0.000 0.279 88 S C 0.040 174.699 174.600 0.097 0.000 1.341 88 S CA -0.637 57.612 58.200 0.081 0.000 1.043 88 S CB 0.870 64.114 63.200 0.074 0.000 0.887 88 S HN 0.545 nan 8.310 nan 0.000 0.516 89 E N 0.558 120.803 120.200 0.075 0.000 2.391 89 E HA 0.468 4.717 4.350 -0.168 0.000 0.255 89 E C 1.366 178.015 176.600 0.082 0.000 1.187 89 E CA 0.846 57.293 56.400 0.078 0.000 0.941 89 E CB 0.055 29.787 29.700 0.054 0.000 1.010 89 E HN 1.062 nan 8.360 nan 0.000 0.458 90 G N 0.249 109.097 108.800 0.080 0.000 2.155 90 G HA2 -0.225 3.634 3.960 -0.168 0.000 0.257 90 G HA3 -0.225 3.634 3.960 -0.168 0.000 0.257 90 G C 0.342 175.282 174.900 0.068 0.000 0.983 90 G CA 0.114 45.253 45.100 0.065 0.000 0.676 90 G HN 0.714 nan 8.290 nan 0.000 0.528 91 G N -1.002 107.865 108.800 0.112 0.000 2.471 91 G HA2 0.645 4.504 3.960 -0.168 0.000 0.332 91 G HA3 0.645 4.504 3.960 -0.168 0.000 0.332 91 G C -0.223 174.695 174.900 0.029 0.000 1.176 91 G CA 0.548 45.692 45.100 0.072 0.000 0.949 91 G HN 0.961 nan 8.290 nan 0.000 0.488 92 S N -0.220 115.374 115.700 -0.176 0.000 2.457 92 S HA 0.550 4.919 4.470 -0.168 0.000 0.289 92 S C -0.701 173.552 174.600 -0.577 0.000 1.163 92 S CA -0.717 57.358 58.200 -0.208 0.000 1.078 92 S CB 0.104 63.225 63.200 -0.132 0.000 0.987 92 S HN 0.534 nan 8.310 nan 0.000 0.482 93 H N 3.162 122.233 119.070 0.001 0.000 2.768 93 H HA 0.505 4.960 4.556 -0.168 0.000 0.371 93 H C -1.106 174.220 175.328 -0.002 0.000 1.151 93 H CA -0.579 55.438 56.048 -0.051 0.000 1.165 93 H CB 1.575 31.354 29.762 0.029 0.000 1.722 93 H HN 0.436 nan 8.280 nan 0.000 0.543 94 I N 2.665 123.243 120.570 0.013 0.000 2.406 94 I HA 0.135 4.205 4.170 -0.168 0.000 0.290 94 I C -0.718 175.490 176.117 0.152 0.000 0.999 94 I CA -0.441 60.903 61.300 0.073 0.000 1.124 94 I CB 1.795 39.801 38.000 0.011 0.000 1.289 94 I HN 0.242 nan 8.210 nan 0.000 0.441 95 L N 6.957 128.338 121.223 0.262 0.000 2.341 95 L HA 0.652 4.891 4.340 -0.168 0.000 0.278 95 L C -0.959 176.151 176.870 0.400 0.000 1.005 95 L CA 0.141 55.181 54.840 0.333 0.000 0.818 95 L CB 1.394 43.631 42.059 0.297 0.000 1.259 95 L HN 0.636 nan 8.230 nan 0.000 0.418 96 Q N 4.088 124.120 119.800 0.387 0.000 2.423 96 Q HA 0.715 4.954 4.340 -0.168 0.000 0.278 96 Q C -1.923 174.378 176.000 0.501 0.000 1.097 96 Q CA -0.464 55.559 55.803 0.366 0.000 0.809 96 Q CB 2.538 31.391 28.738 0.193 0.000 1.391 96 Q HN 0.732 nan 8.270 nan 0.000 0.428 97 W N 0.610 121.949 121.300 0.064 0.000 3.296 97 W HA 0.729 5.298 4.660 -0.152 0.000 0.314 97 W C -1.886 174.616 176.519 -0.029 0.000 1.238 97 W CA -0.879 56.417 57.345 -0.081 0.000 1.193 97 W CB 1.038 30.349 29.460 -0.249 0.000 1.383 97 W HN 0.381 nan 8.180 nan 0.000 0.545 98 M N 3.421 122.976 119.600 -0.075 0.000 2.383 98 M HA 0.660 5.039 4.480 -0.168 0.000 0.325 98 M C -1.132 175.111 176.300 -0.096 0.000 1.092 98 M CA -1.194 53.986 55.300 -0.200 0.000 0.961 98 M CB 2.086 34.515 32.600 -0.285 0.000 1.672 98 M HN 0.287 nan 8.290 nan 0.000 0.438 99 V N 1.739 121.703 119.914 0.084 0.000 2.588 99 V HA 0.825 4.844 4.120 -0.168 0.000 0.304 99 V C -0.489 175.860 176.094 0.425 0.000 1.042 99 V CA -0.470 62.042 62.300 0.355 0.000 0.877 99 V CB 1.937 34.063 31.823 0.505 0.000 0.996 99 V HN 1.034 nan 8.190 nan 0.000 0.425 100 S N 2.902 118.911 115.700 0.515 0.000 2.588 100 S HA 0.826 5.195 4.470 -0.168 0.000 0.269 100 S C -0.858 173.993 174.600 0.419 0.000 1.157 100 S CA -0.550 57.914 58.200 0.439 0.000 0.824 100 S CB 1.824 65.201 63.200 0.294 0.000 1.126 100 S HN 1.772 nan 8.310 nan 0.000 0.464 101 c N -0.054 118.728 118.600 0.304 0.000 2.880 101 c HA 0.900 5.370 4.570 -0.168 0.000 0.320 101 c C -0.899 173.284 174.090 0.154 0.000 1.176 101 c CA -0.438 55.999 56.329 0.180 0.000 1.390 101 c CB 0.450 42.994 42.510 0.058 0.000 1.846 101 c HN 1.197 nan 8.230 nan 0.000 0.478 102 E N 1.611 121.883 120.200 0.120 0.000 2.238 102 E HA 0.750 4.999 4.350 -0.168 0.000 0.267 102 E C -0.770 175.866 176.600 0.060 0.000 0.887 102 E CA -0.666 55.798 56.400 0.107 0.000 0.769 102 E CB 2.209 31.985 29.700 0.127 0.000 1.187 102 E HN 1.189 nan 8.360 nan 0.000 0.416 103 V N 1.062 121.018 119.914 0.070 0.000 2.769 103 V HA 0.871 4.890 4.120 -0.168 0.000 0.312 103 V C 0.417 176.550 176.094 0.065 0.000 1.061 103 V CA -0.294 62.046 62.300 0.068 0.000 0.931 103 V CB 1.316 33.200 31.823 0.102 0.000 1.010 103 V HN 0.723 nan 8.190 nan 0.000 0.433 104 G N 2.376 111.206 108.800 0.050 0.000 2.553 104 G HA2 0.486 4.345 3.960 -0.168 0.000 0.278 104 G HA3 0.486 4.345 3.960 -0.168 0.000 0.278 104 G C -1.648 173.273 174.900 0.035 0.000 1.349 104 G CA -0.953 44.163 45.100 0.026 0.000 1.037 104 G HN 0.643 nan 8.290 nan 0.000 0.508 105 P HA -0.099 nan 4.420 nan 0.000 0.216 105 P C 1.132 178.461 177.300 0.049 0.000 1.150 105 P CA 1.606 64.721 63.100 0.025 0.000 0.843 105 P CB 0.111 31.816 31.700 0.008 0.000 0.787 106 D N -1.612 118.811 120.400 0.038 0.000 2.324 106 D HA -0.051 4.488 4.640 -0.168 0.000 0.235 106 D C 0.729 177.055 176.300 0.043 0.000 1.095 106 D CA 0.180 54.199 54.000 0.032 0.000 0.871 106 D CB -0.760 40.051 40.800 0.018 0.000 0.906 106 D HN 0.026 nan 8.370 nan 0.000 0.522 107 M N -1.259 118.392 119.600 0.085 0.000 2.907 107 M HA -0.248 4.131 4.480 -0.168 0.000 0.186 107 M C -0.150 176.270 176.300 0.200 0.000 0.631 107 M CA 0.779 56.166 55.300 0.144 0.000 0.700 107 M CB -2.021 30.589 32.600 0.017 0.000 2.523 107 M HN 0.269 nan 8.290 nan 0.000 0.323 108 R N 0.282 120.848 120.500 0.110 0.000 2.532 108 R HA 0.601 4.840 4.340 -0.168 0.000 0.272 108 R C 0.139 176.476 176.300 0.062 0.000 1.032 108 R CA -1.035 55.116 56.100 0.086 0.000 1.089 108 R CB 1.078 31.402 30.300 0.041 0.000 1.098 108 R HN 0.132 nan 8.270 nan 0.000 0.526 109 L N 2.402 123.642 121.223 0.027 0.000 2.499 109 L HA -0.023 4.216 4.340 -0.168 0.000 0.273 109 L C 0.464 177.334 176.870 0.000 0.000 1.195 109 L CA 0.632 55.468 54.840 -0.007 0.000 0.882 109 L CB 0.550 42.585 42.059 -0.040 0.000 1.133 109 L HN 0.616 nan 8.230 nan 0.000 0.483 110 L N 4.124 125.351 121.223 0.007 0.000 2.575 110 L HA 0.646 4.886 4.340 -0.168 0.000 0.228 110 L C 0.638 177.508 176.870 0.001 0.000 1.075 110 L CA 0.895 55.740 54.840 0.010 0.000 0.867 110 L CB 0.182 42.255 42.059 0.023 0.000 1.097 110 L HN 0.798 nan 8.230 nan 0.000 0.485 111 G N -1.414 107.384 108.800 -0.003 0.000 2.322 111 G HA2 0.595 4.455 3.960 -0.168 0.000 0.295 111 G HA3 0.595 4.455 3.960 -0.168 0.000 0.295 111 G C -2.042 172.839 174.900 -0.031 0.000 1.369 111 G CA -0.111 44.965 45.100 -0.039 0.000 0.821 111 G HN 0.352 nan 8.290 nan 0.000 0.536 112 A N -0.229 122.525 122.820 -0.111 0.000 2.612 112 A HA 0.907 5.126 4.320 -0.168 0.000 0.293 112 A C -1.389 176.129 177.584 -0.111 0.000 1.075 112 A CA -0.676 51.378 52.037 0.028 0.000 0.680 112 A CB 1.510 20.562 19.000 0.087 0.000 1.279 112 A HN 0.999 nan 8.150 nan 0.000 0.411 113 H N -0.501 118.784 119.070 0.358 0.000 2.768 113 H HA 0.591 5.051 4.556 -0.160 0.000 0.371 113 H C -2.075 173.437 175.328 0.307 0.000 1.151 113 H CA -0.174 56.039 56.048 0.275 0.000 1.165 113 H CB 2.246 32.100 29.762 0.153 0.000 1.722 113 H HN 0.711 nan 8.280 nan 0.000 0.543 114 Y N 1.361 121.731 120.300 0.117 0.000 2.401 114 Y HA 0.285 4.739 4.550 -0.160 0.000 0.330 114 Y C -1.275 174.674 175.900 0.081 0.000 1.071 114 Y CA -0.313 57.747 58.100 -0.066 0.000 1.049 114 Y CB 1.962 40.072 38.460 -0.583 0.000 1.239 114 Y HN 0.642 nan 8.280 nan 0.000 0.437 115 Q N 3.951 123.528 119.800 -0.371 0.000 2.391 115 Q HA 0.856 5.096 4.340 -0.168 0.000 0.279 115 Q C -1.976 174.001 176.000 -0.038 0.000 1.028 115 Q CA -0.893 54.895 55.803 -0.024 0.000 0.836 115 Q CB 2.403 31.171 28.738 0.050 0.000 1.414 115 Q HN 0.852 nan 8.270 nan 0.000 0.397 116 A N 1.034 123.954 122.820 0.166 0.000 2.469 116 A HA 1.013 5.232 4.320 -0.168 0.000 0.299 116 A C -1.677 176.083 177.584 0.292 0.000 1.098 116 A CA -0.024 52.158 52.037 0.242 0.000 0.737 116 A CB 1.962 21.113 19.000 0.251 0.000 1.312 116 A HN 0.707 nan 8.150 nan 0.000 0.414 117 A N 0.121 123.108 122.820 0.278 0.000 2.486 117 A HA 0.672 4.892 4.320 -0.168 0.000 0.300 117 A C -1.912 175.824 177.584 0.253 0.000 1.048 117 A CA -0.376 51.821 52.037 0.267 0.000 0.696 117 A CB 1.194 20.308 19.000 0.191 0.000 1.278 117 A HN 1.555 nan 8.150 nan 0.000 0.405 118 Y N 1.577 121.915 120.300 0.065 0.000 2.328 118 Y HA 0.462 4.911 4.550 -0.168 0.000 0.333 118 Y C -0.219 175.679 175.900 -0.004 0.000 0.958 118 Y CA -0.900 57.179 58.100 -0.035 0.000 1.167 118 Y CB 0.940 39.289 38.460 -0.185 0.000 1.151 118 Y HN 0.881 nan 8.280 nan 0.000 0.470 119 D N 4.514 124.699 120.400 -0.358 0.000 2.746 119 D HA -0.170 4.370 4.640 -0.168 0.000 0.236 119 D C 1.124 177.347 176.300 -0.129 0.000 1.129 119 D CA 1.875 55.684 54.000 -0.318 0.000 0.691 119 D CB -1.215 39.295 40.800 -0.483 0.000 1.077 119 D HN 1.245 nan 8.370 nan 0.000 0.432 120 G N -1.649 107.128 108.800 -0.039 0.000 2.159 120 G HA2 -0.273 3.587 3.960 -0.168 0.000 0.256 120 G HA3 -0.273 3.587 3.960 -0.168 0.000 0.256 120 G C 0.332 175.249 174.900 0.027 0.000 0.977 120 G CA 0.569 45.669 45.100 0.000 0.000 0.652 120 G HN 0.641 nan 8.290 nan 0.000 0.531 121 S N 0.043 115.773 115.700 0.051 0.000 2.566 121 S HA 0.566 4.935 4.470 -0.168 0.000 0.298 121 S C -0.555 174.134 174.600 0.150 0.000 1.083 121 S CA -0.777 57.472 58.200 0.082 0.000 0.978 121 S CB 1.757 64.997 63.200 0.067 0.000 1.073 121 S HN 0.252 nan 8.310 nan 0.000 0.491 122 D N 0.854 121.337 120.400 0.139 0.000 2.506 122 D HA 0.119 4.658 4.640 -0.168 0.000 0.234 122 D C -0.038 176.405 176.300 0.239 0.000 1.143 122 D CA 0.750 54.850 54.000 0.167 0.000 0.871 122 D CB 0.254 41.124 40.800 0.116 0.000 1.190 122 D HN 0.584 nan 8.370 nan 0.000 0.459 123 Y N 2.159 122.537 120.300 0.131 0.000 3.011 123 Y HA 0.421 4.869 4.550 -0.170 0.000 0.231 123 Y C -0.270 175.704 175.900 0.125 0.000 0.983 123 Y CA -0.121 58.062 58.100 0.140 0.000 1.429 123 Y CB 0.593 39.146 38.460 0.154 0.000 1.491 123 Y HN 0.406 nan 8.280 nan 0.000 0.444 124 I N 1.029 121.674 120.570 0.124 0.000 2.607 124 I HA 0.398 4.467 4.170 -0.168 0.000 0.290 124 I C -1.560 174.729 176.117 0.287 0.000 1.129 124 I CA -0.374 60.986 61.300 0.100 0.000 1.042 124 I CB 2.126 40.130 38.000 0.007 0.000 1.242 124 I HN 0.099 nan 8.210 nan 0.000 0.421 125 T N 7.315 122.049 114.554 0.301 0.000 2.841 125 T HA 0.442 4.691 4.350 -0.168 0.000 0.283 125 T C -0.784 174.078 174.700 0.271 0.000 1.000 125 T CA -0.399 61.869 62.100 0.280 0.000 0.977 125 T CB 1.636 70.604 68.868 0.167 0.000 0.979 125 T HN 0.372 nan 8.240 nan 0.000 0.446 126 L N 3.868 125.164 121.223 0.122 0.000 2.326 126 L HA 0.420 4.659 4.340 -0.168 0.000 0.278 126 L C 0.259 177.015 176.870 -0.191 0.000 1.092 126 L CA -0.137 54.481 54.840 -0.369 0.000 0.810 126 L CB 0.329 42.098 42.059 -0.483 0.000 1.153 126 L HN 0.546 nan 8.230 nan 0.000 0.439 127 N N 2.770 121.315 118.700 -0.259 0.000 2.445 127 N HA 0.030 4.669 4.740 -0.168 0.000 0.264 127 N C 0.479 175.915 175.510 -0.124 0.000 1.227 127 N CA -0.296 52.675 53.050 -0.131 0.000 0.963 127 N CB 0.985 39.407 38.487 -0.108 0.000 1.188 127 N HN 0.656 nan 8.380 nan 0.000 0.491 128 E N 0.608 120.760 120.200 -0.079 0.000 2.147 128 E HA -0.255 3.994 4.350 -0.168 0.000 0.199 128 E C 1.119 177.667 176.600 -0.087 0.000 1.005 128 E CA 1.547 57.895 56.400 -0.087 0.000 0.810 128 E CB -0.102 29.573 29.700 -0.042 0.000 0.736 128 E HN 0.618 nan 8.360 nan 0.000 0.460 129 D N 1.074 121.426 120.400 -0.081 0.000 2.312 129 D HA -0.166 4.373 4.640 -0.168 0.000 0.211 129 D C 0.766 177.013 176.300 -0.089 0.000 0.964 129 D CA 0.595 54.551 54.000 -0.074 0.000 0.877 129 D CB -0.044 40.719 40.800 -0.063 0.000 0.924 129 D HN 0.264 nan 8.370 nan 0.000 0.515 130 L N 0.236 121.384 121.223 -0.125 0.000 4.089 130 L HA -0.252 3.987 4.340 -0.168 0.000 0.408 130 L C 0.984 177.758 176.870 -0.161 0.000 1.184 130 L CA 0.567 55.330 54.840 -0.130 0.000 0.947 130 L CB -2.540 39.495 42.059 -0.040 0.000 2.066 130 L HN 0.318 nan 8.230 nan 0.000 0.851 131 S N -3.572 112.006 115.700 -0.202 0.000 2.648 131 S HA 0.220 4.589 4.470 -0.168 0.000 0.270 131 S C 0.461 174.945 174.600 -0.194 0.000 1.082 131 S CA 0.308 58.413 58.200 -0.158 0.000 1.116 131 S CB 0.864 64.020 63.200 -0.072 0.000 1.040 131 S HN 0.430 nan 8.310 nan 0.000 0.572 132 S N 0.295 115.843 115.700 -0.254 0.000 2.503 132 S HA 0.797 5.166 4.470 -0.168 0.000 0.301 132 S C -1.222 173.202 174.600 -0.294 0.000 1.087 132 S CA -0.816 57.285 58.200 -0.165 0.000 1.042 132 S CB 0.695 63.865 63.200 -0.049 0.000 1.043 132 S HN 0.465 nan 8.310 nan 0.000 0.489 133 W N 0.671 121.968 121.300 -0.005 0.000 2.578 133 W HA 0.664 5.222 4.660 -0.171 0.000 0.353 133 W C 0.350 176.862 176.519 -0.011 0.000 1.088 133 W CA -0.601 56.739 57.345 -0.007 0.000 1.235 133 W CB 1.707 31.151 29.460 -0.025 0.000 1.362 133 W HN 0.673 nan 8.180 nan 0.000 0.592 134 T N 1.055 115.752 114.554 0.239 0.000 2.840 134 T HA 0.744 4.993 4.350 -0.168 0.000 0.287 134 T C -0.619 174.138 174.700 0.094 0.000 0.991 134 T CA -0.417 61.758 62.100 0.125 0.000 0.964 134 T CB 0.312 69.231 68.868 0.084 0.000 0.954 134 T HN 0.573 nan 8.240 nan 0.000 0.438 135 A N 2.995 125.835 122.820 0.034 0.000 2.288 135 A HA 0.768 4.987 4.320 -0.168 0.000 0.328 135 A C 1.119 178.685 177.584 -0.032 0.000 1.123 135 A CA -0.268 51.739 52.037 -0.050 0.000 0.861 135 A CB 1.086 20.034 19.000 -0.087 0.000 1.272 135 A HN 1.386 nan 8.150 nan 0.000 0.490 136 V N -2.611 117.269 119.914 -0.057 0.000 3.604 136 V HA 0.345 4.365 4.120 -0.168 0.000 0.277 136 V C -0.129 175.977 176.094 0.021 0.000 1.399 136 V CA 0.823 63.123 62.300 -0.000 0.000 1.034 136 V CB -0.613 31.227 31.823 0.028 0.000 0.824 136 V HN 0.916 nan 8.190 nan 0.000 0.439 137 D N -2.300 118.104 120.400 0.006 0.000 2.768 137 D HA 0.278 4.817 4.640 -0.168 0.000 0.327 137 D C 0.733 177.036 176.300 0.006 0.000 1.302 137 D CA -0.699 53.325 54.000 0.041 0.000 0.897 137 D CB 0.700 41.574 40.800 0.123 0.000 1.420 137 D HN -0.207 nan 8.370 nan 0.000 0.494 138 M N 0.142 119.751 119.600 0.015 0.000 2.296 138 M HA -0.006 4.373 4.480 -0.168 0.000 0.265 138 M C 1.809 178.088 176.300 -0.035 0.000 1.064 138 M CA 0.733 56.024 55.300 -0.014 0.000 1.109 138 M CB -0.476 32.115 32.600 -0.014 0.000 1.396 138 M HN 0.407 nan 8.290 nan 0.000 0.430 139 V N 0.196 120.083 119.914 -0.044 0.000 2.323 139 V HA -0.199 3.820 4.120 -0.168 0.000 0.244 139 V C 2.445 178.519 176.094 -0.033 0.000 1.041 139 V CA 1.971 64.229 62.300 -0.069 0.000 1.025 139 V CB -0.933 30.688 31.823 -0.336 0.000 0.656 139 V HN 0.556 nan 8.190 nan 0.000 0.451 140 S N 0.010 115.633 115.700 -0.128 0.000 2.428 140 S HA -0.250 4.119 4.470 -0.168 0.000 0.230 140 S C 1.893 176.364 174.600 -0.214 0.000 1.014 140 S CA 1.401 59.374 58.200 -0.377 0.000 0.957 140 S CB -0.385 62.347 63.200 -0.781 0.000 0.784 140 S HN 0.536 nan 8.310 nan 0.000 0.499 141 Q N 1.564 121.292 119.800 -0.119 0.000 2.167 141 Q HA 0.100 4.340 4.340 -0.168 0.000 0.202 141 Q C 1.758 177.716 176.000 -0.071 0.000 0.970 141 Q CA 1.478 57.234 55.803 -0.078 0.000 0.855 141 Q CB -0.690 28.022 28.738 -0.045 0.000 0.911 141 Q HN 0.714 nan 8.270 nan 0.000 0.438 142 I N -0.421 120.117 120.570 -0.054 0.000 2.202 142 I HA -0.263 3.806 4.170 -0.168 0.000 0.242 142 I C 2.037 178.115 176.117 -0.065 0.000 1.091 142 I CA 1.516 62.797 61.300 -0.032 0.000 1.368 142 I CB -0.501 37.518 38.000 0.032 0.000 1.058 142 I HN 0.192 nan 8.210 nan 0.000 0.410 143 T N 0.677 115.176 114.554 -0.093 0.000 2.652 143 T HA -0.280 3.969 4.350 -0.168 0.000 0.267 143 T C 1.933 176.475 174.700 -0.263 0.000 1.039 143 T CA 1.754 63.754 62.100 -0.168 0.000 1.153 143 T CB -0.282 68.498 68.868 -0.146 0.000 0.863 143 T HN 0.302 nan 8.240 nan 0.000 0.428 144 K N 0.804 121.054 120.400 -0.250 0.000 2.059 144 K HA -0.166 4.053 4.320 -0.168 0.000 0.212 144 K C 2.504 178.995 176.600 -0.181 0.000 1.050 144 K CA 1.842 57.975 56.287 -0.256 0.000 0.927 144 K CB -0.298 32.144 32.500 -0.096 0.000 0.714 144 K HN 0.181 nan 8.250 nan 0.000 0.447 145 S N 0.310 115.945 115.700 -0.108 0.000 2.382 145 S HA -0.092 4.277 4.470 -0.168 0.000 0.228 145 S C 1.864 176.417 174.600 -0.078 0.000 1.027 145 S CA 1.253 59.414 58.200 -0.065 0.000 0.991 145 S CB -0.185 62.988 63.200 -0.044 0.000 0.823 145 S HN 0.300 nan 8.310 nan 0.000 0.469 146 R N 1.104 121.534 120.500 -0.116 0.000 2.073 146 R HA 0.181 4.421 4.340 -0.168 0.000 0.229 146 R C 2.070 178.291 176.300 -0.132 0.000 1.120 146 R CA 0.879 56.913 56.100 -0.111 0.000 0.967 146 R CB -0.551 29.674 30.300 -0.124 0.000 0.862 146 R HN 0.365 nan 8.270 nan 0.000 0.436 147 L N 0.196 121.279 121.223 -0.232 0.000 2.156 147 L HA -0.091 4.148 4.340 -0.168 0.000 0.208 147 L C 1.933 178.778 176.870 -0.042 0.000 1.095 147 L CA 1.198 55.889 54.840 -0.250 0.000 0.770 147 L CB -0.391 41.251 42.059 -0.695 0.000 0.914 147 L HN 0.259 nan 8.230 nan 0.000 0.439 148 E N 0.211 120.400 120.200 -0.019 0.000 2.072 148 E HA -0.171 4.078 4.350 -0.168 0.000 0.191 148 E C 2.362 179.000 176.600 0.063 0.000 0.985 148 E CA 1.656 58.111 56.400 0.093 0.000 0.801 148 E CB -0.018 29.735 29.700 0.089 0.000 0.750 148 E HN 0.544 nan 8.360 nan 0.000 0.452 149 S N 0.912 116.625 115.700 0.022 0.000 2.395 149 S HA 0.053 4.422 4.470 -0.168 0.000 0.225 149 S C 2.216 176.834 174.600 0.030 0.000 1.027 149 S CA 0.609 58.822 58.200 0.021 0.000 0.965 149 S CB 0.012 63.213 63.200 0.003 0.000 0.812 149 S HN 0.229 nan 8.310 nan 0.000 0.482 150 A N 1.293 124.125 122.820 0.021 0.000 2.216 150 A HA 0.441 4.660 4.320 -0.168 0.000 0.214 150 A C 1.880 179.530 177.584 0.111 0.000 1.160 150 A CA 0.821 52.881 52.037 0.038 0.000 0.725 150 A CB -1.517 17.478 19.000 -0.009 0.000 0.784 150 A HN 1.584 nan 8.150 nan 0.000 0.472 151 G N -1.632 107.238 108.800 0.115 0.000 2.198 151 G HA2 -0.310 3.549 3.960 -0.168 0.000 0.260 151 G HA3 -0.310 3.549 3.960 -0.168 0.000 0.260 151 G C 0.798 175.843 174.900 0.240 0.000 1.025 151 G CA 0.974 46.163 45.100 0.149 0.000 0.769 151 G HN 0.485 nan 8.290 nan 0.000 0.507 152 T N 0.276 114.978 114.554 0.246 0.000 2.778 152 T HA -0.012 4.237 4.350 -0.168 0.000 0.269 152 T C 2.787 177.709 174.700 0.369 0.000 1.050 152 T CA 2.222 64.502 62.100 0.299 0.000 1.137 152 T CB -0.277 68.650 68.868 0.099 0.000 0.860 152 T HN 1.258 nan 8.240 nan 0.000 0.468 153 A N 1.418 124.459 122.820 0.369 0.000 1.908 153 A HA -0.152 4.067 4.320 -0.168 0.000 0.218 153 A C 2.244 179.930 177.584 0.170 0.000 1.181 153 A CA 1.789 53.967 52.037 0.235 0.000 0.627 153 A CB -0.564 18.483 19.000 0.079 0.000 0.818 153 A HN 0.379 nan 8.150 nan 0.000 0.445 154 E N -1.051 119.206 120.200 0.096 0.000 2.153 154 E HA -0.149 4.101 4.350 -0.168 0.000 0.194 154 E C 1.513 178.085 176.600 -0.047 0.000 0.988 154 E CA 1.202 57.585 56.400 -0.028 0.000 0.811 154 E CB -0.421 29.198 29.700 -0.136 0.000 0.746 154 E HN 0.760 nan 8.360 nan 0.000 0.466 155 Y N -1.521 118.843 120.300 0.107 0.000 2.314 155 Y HA -0.062 4.386 4.550 -0.169 0.000 0.293 155 Y C 1.872 177.884 175.900 0.186 0.000 1.129 155 Y CA 0.962 59.128 58.100 0.111 0.000 1.201 155 Y CB -0.239 38.270 38.460 0.081 0.000 0.999 155 Y HN 0.116 nan 8.280 nan 0.000 0.541 156 F N 0.780 120.842 119.950 0.186 0.000 2.128 156 F HA -0.080 4.345 4.527 -0.171 0.000 0.295 156 F C 2.539 178.446 175.800 0.179 0.000 1.100 156 F CA 1.269 59.365 58.000 0.161 0.000 1.260 156 F CB -0.418 38.626 39.000 0.072 0.000 1.009 156 F HN -0.164 nan 8.300 nan 0.000 0.476 157 R N 0.545 121.124 120.500 0.131 0.000 2.117 157 R HA -0.180 4.059 4.340 -0.168 0.000 0.243 157 R C 2.283 178.546 176.300 -0.062 0.000 1.143 157 R CA 1.626 57.710 56.100 -0.026 0.000 0.968 157 R CB -0.738 29.558 30.300 -0.007 0.000 0.863 157 R HN 0.342 nan 8.270 nan 0.000 0.444 158 A N -0.516 122.303 122.820 -0.001 0.000 1.930 158 A HA -0.195 4.024 4.320 -0.168 0.000 0.217 158 A C 2.029 179.615 177.584 0.004 0.000 1.175 158 A CA 1.378 53.412 52.037 -0.005 0.000 0.627 158 A CB -0.822 18.192 19.000 0.023 0.000 0.815 158 A HN 0.657 nan 8.150 nan 0.000 0.443 159 Y N 0.366 120.618 120.300 -0.081 0.000 2.163 159 Y HA -0.129 4.318 4.550 -0.171 0.000 0.288 159 Y C 2.191 177.978 175.900 -0.189 0.000 1.136 159 Y CA 1.834 59.875 58.100 -0.099 0.000 1.147 159 Y CB -0.431 37.995 38.460 -0.055 0.000 0.987 159 Y HN 0.032 nan 8.280 nan 0.000 0.509 160 V N 1.209 120.852 119.914 -0.452 0.000 2.287 160 V HA -0.307 3.712 4.120 -0.168 0.000 0.248 160 V C 2.027 177.899 176.094 -0.370 0.000 1.053 160 V CA 2.500 64.496 62.300 -0.507 0.000 1.027 160 V CB -0.559 31.010 31.823 -0.424 0.000 0.646 160 V HN 0.487 nan 8.190 nan 0.000 0.447 161 E N -0.487 119.561 120.200 -0.254 0.000 2.435 161 E HA 0.051 4.300 4.350 -0.168 0.000 0.195 161 E C 1.784 178.279 176.600 -0.174 0.000 1.029 161 E CA 0.651 56.943 56.400 -0.180 0.000 0.865 161 E CB 0.059 29.689 29.700 -0.118 0.000 0.833 161 E HN 0.671 nan 8.360 nan 0.000 0.510 162 G N 1.327 110.000 108.800 -0.212 0.000 2.756 162 G HA2 -0.142 3.718 3.960 -0.168 0.000 0.203 162 G HA3 -0.142 3.718 3.960 -0.168 0.000 0.203 162 G C 1.124 175.880 174.900 -0.239 0.000 2.015 162 G CA 0.059 45.057 45.100 -0.170 0.000 0.835 162 G HN 0.131 nan 8.290 nan 0.000 0.648 163 E N -0.745 119.280 120.200 -0.291 0.000 2.118 163 E HA -0.183 4.066 4.350 -0.168 0.000 0.195 163 E C 2.405 178.774 176.600 -0.384 0.000 0.992 163 E CA 1.426 57.651 56.400 -0.291 0.000 0.804 163 E CB -0.303 29.290 29.700 -0.178 0.000 0.741 163 E HN 0.318 nan 8.360 nan 0.000 0.458 164 c N 0.084 118.291 118.600 -0.655 0.000 2.462 164 c HA -0.063 4.406 4.570 -0.168 0.000 0.278 164 c C 2.572 176.475 174.090 -0.312 0.000 1.253 164 c CA 0.602 56.676 56.329 -0.425 0.000 1.713 164 c CB -1.074 41.148 42.510 -0.481 0.000 2.049 164 c HN 0.499 nan 8.230 nan 0.000 0.477 165 L N 0.506 121.518 121.223 -0.351 0.000 2.017 165 L HA -0.165 4.074 4.340 -0.168 0.000 0.208 165 L C 2.738 179.350 176.870 -0.429 0.000 1.073 165 L CA 2.184 56.758 54.840 -0.444 0.000 0.745 165 L CB -1.018 40.830 42.059 -0.352 0.000 0.894 165 L HN 0.531 nan 8.230 nan 0.000 0.432 166 E N 0.693 120.739 120.200 -0.257 0.000 2.070 166 E HA -0.256 3.993 4.350 -0.168 0.000 0.197 166 E C 2.304 178.747 176.600 -0.262 0.000 1.004 166 E CA 1.453 57.751 56.400 -0.170 0.000 0.805 166 E CB -0.058 29.564 29.700 -0.130 0.000 0.744 166 E HN 0.484 nan 8.360 nan 0.000 0.451 167 L N 0.610 121.608 121.223 -0.375 0.000 2.109 167 L HA -0.121 4.118 4.340 -0.168 0.000 0.207 167 L C 2.759 179.113 176.870 -0.860 0.000 1.086 167 L CA 0.451 54.841 54.840 -0.749 0.000 0.760 167 L CB -0.368 41.304 42.059 -0.644 0.000 0.910 167 L HN 0.285 nan 8.230 nan 0.000 0.437 168 L N -0.503 120.451 121.223 -0.448 0.000 1.994 168 L HA -0.293 3.946 4.340 -0.168 0.000 0.208 168 L C 2.636 179.394 176.870 -0.186 0.000 1.071 168 L CA 1.687 56.370 54.840 -0.260 0.000 0.745 168 L CB -0.403 41.536 42.059 -0.200 0.000 0.892 168 L HN 0.343 nan 8.230 nan 0.000 0.431 169 H N -1.214 117.732 119.070 -0.206 0.000 2.289 169 H HA -0.273 4.183 4.556 -0.167 0.000 0.296 169 H C 2.435 177.650 175.328 -0.188 0.000 1.091 169 H CA 1.749 57.697 56.048 -0.166 0.000 1.274 169 H CB 0.038 29.721 29.762 -0.132 0.000 1.364 169 H HN 0.241 nan 8.280 nan 0.000 0.490 170 R N 0.726 121.163 120.500 -0.105 0.000 2.081 170 R HA -0.122 4.117 4.340 -0.168 0.000 0.235 170 R C 2.040 178.302 176.300 -0.063 0.000 1.131 170 R CA 1.487 57.522 56.100 -0.108 0.000 0.960 170 R CB -0.313 29.903 30.300 -0.140 0.000 0.856 170 R HN 0.309 nan 8.270 nan 0.000 0.436 171 F N 0.492 120.264 119.950 -0.296 0.000 2.171 171 F HA -0.208 4.218 4.527 -0.170 0.000 0.300 171 F C 2.184 177.547 175.800 -0.730 0.000 1.090 171 F CA 0.388 58.019 58.000 -0.614 0.000 1.293 171 F CB -0.077 38.558 39.000 -0.609 0.000 1.013 171 F HN 0.076 nan 8.300 nan 0.000 0.486 172 L N -0.193 120.869 121.223 -0.269 0.000 2.093 172 L HA -0.199 4.040 4.340 -0.168 0.000 0.208 172 L C 2.651 179.368 176.870 -0.255 0.000 1.085 172 L CA 1.123 55.773 54.840 -0.316 0.000 0.755 172 L CB -0.484 41.433 42.059 -0.237 0.000 0.904 172 L HN 0.087 nan 8.230 nan 0.000 0.435 173 R N 0.519 120.916 120.500 -0.172 0.000 2.057 173 R HA -0.119 4.120 4.340 -0.168 0.000 0.229 173 R C 1.776 178.009 176.300 -0.112 0.000 1.136 173 R CA 1.706 57.733 56.100 -0.122 0.000 0.952 173 R CB -0.156 30.092 30.300 -0.086 0.000 0.848 173 R HN 0.461 nan 8.270 nan 0.000 0.430 174 N N -1.233 117.404 118.700 -0.106 0.000 2.550 174 N HA -0.043 4.597 4.740 -0.168 0.000 0.186 174 N C 0.622 176.095 175.510 -0.062 0.000 1.110 174 N CA 0.532 53.557 53.050 -0.042 0.000 0.912 174 N CB 0.388 38.903 38.487 0.046 0.000 0.968 174 N HN 0.261 nan 8.380 nan 0.000 0.448 175 G N 0.455 109.090 108.800 -0.275 0.000 4.238 175 G HA2 0.027 3.886 3.960 -0.168 0.000 0.292 175 G HA3 0.027 3.886 3.960 -0.168 0.000 0.292 175 G C 0.817 175.564 174.900 -0.255 0.000 1.036 175 G CA -0.378 44.555 45.100 -0.279 0.000 0.812 175 G HN 0.036 nan 8.290 nan 0.000 0.489 176 K N 1.027 121.323 120.400 -0.174 0.000 2.044 176 K HA -0.200 4.020 4.320 -0.168 0.000 0.210 176 K C 2.110 178.667 176.600 -0.072 0.000 1.049 176 K CA 2.128 58.337 56.287 -0.130 0.000 0.927 176 K CB 0.072 32.519 32.500 -0.088 0.000 0.713 176 K HN 0.374 nan 8.250 nan 0.000 0.443 177 E N 0.416 120.595 120.200 -0.034 0.000 2.160 177 E HA -0.176 4.073 4.350 -0.168 0.000 0.195 177 E C 1.928 178.521 176.600 -0.012 0.000 0.991 177 E CA 1.577 57.973 56.400 -0.007 0.000 0.810 177 E CB -0.159 29.547 29.700 0.010 0.000 0.742 177 E HN 0.430 nan 8.360 nan 0.000 0.466 178 I N -0.007 120.553 120.570 -0.016 0.000 2.429 178 I HA -0.095 3.975 4.170 -0.168 0.000 0.247 178 I C 1.952 178.008 176.117 -0.100 0.000 1.099 178 I CA 0.632 61.909 61.300 -0.038 0.000 1.422 178 I CB 0.034 38.094 38.000 0.099 0.000 1.112 178 I HN 0.037 nan 8.210 nan 0.000 0.430 179 L N -0.152 121.010 121.223 -0.101 0.000 2.307 179 L HA 0.021 4.260 4.340 -0.168 0.000 0.211 179 L C 1.200 178.097 176.870 0.045 0.000 1.099 179 L CA 0.577 55.389 54.840 -0.046 0.000 0.816 179 L CB -0.230 41.706 42.059 -0.205 0.000 0.952 179 L HN 0.213 nan 8.230 nan 0.000 0.455 180 Q N 1.669 121.465 119.800 -0.006 0.000 2.399 180 Q HA 0.169 4.408 4.340 -0.168 0.000 0.307 180 Q C -0.127 175.942 176.000 0.115 0.000 0.933 180 Q CA -0.161 55.682 55.803 0.066 0.000 0.995 180 Q CB 0.299 29.033 28.738 -0.007 0.000 1.191 180 Q HN 0.451 nan 8.270 nan 0.000 0.426 181 R N -1.315 119.285 120.500 0.165 0.000 2.912 181 R HA 0.841 5.080 4.340 -0.168 0.000 0.262 181 R C -1.441 175.038 176.300 0.298 0.000 1.057 181 R CA -0.848 55.358 56.100 0.177 0.000 0.981 181 R CB 1.411 31.779 30.300 0.113 0.000 1.201 181 R HN -0.025 nan 8.270 nan 0.000 0.484 182 A N 1.996 124.981 122.820 0.274 0.000 2.611 182 A HA 0.312 4.531 4.320 -0.168 0.000 0.282 182 A C -1.763 176.009 177.584 0.313 0.000 1.114 182 A CA -0.874 51.368 52.037 0.342 0.000 0.800 182 A CB 1.184 20.334 19.000 0.250 0.000 1.325 182 A HN 0.722 nan 8.150 nan 0.000 0.411 183 D N 5.005 125.630 120.400 0.374 0.000 2.325 183 D HA 0.380 4.919 4.640 -0.168 0.000 0.251 183 D C -2.017 174.426 176.300 0.239 0.000 1.196 183 D CA -0.935 53.227 54.000 0.271 0.000 0.866 183 D CB 1.505 42.468 40.800 0.271 0.000 1.101 183 D HN 0.340 nan 8.370 nan 0.000 0.476 184 P HA 0.197 nan 4.420 nan 0.000 0.273 184 P C -2.698 174.594 177.300 -0.013 0.000 1.250 184 P CA -1.372 61.766 63.100 0.063 0.000 0.793 184 P CB 0.178 31.930 31.700 0.086 0.000 1.011 185 P HA 0.278 nan 4.420 nan 0.000 0.284 185 P C -0.776 176.566 177.300 0.070 0.000 1.253 185 P CA -0.414 62.686 63.100 -0.001 0.000 0.800 185 P CB 0.544 32.117 31.700 -0.211 0.000 0.961 186 K N 2.050 122.537 120.400 0.144 0.000 2.250 186 K HA 0.560 4.779 4.320 -0.168 0.000 0.280 186 K C 0.173 176.885 176.600 0.187 0.000 1.098 186 K CA -0.133 56.234 56.287 0.134 0.000 0.916 186 K CB 0.154 32.731 32.500 0.128 0.000 1.209 186 K HN 0.460 nan 8.250 nan 0.000 0.461 187 A N 2.974 125.885 122.820 0.152 0.000 2.299 187 A HA 0.812 5.032 4.320 -0.168 0.000 0.332 187 A C -0.778 176.960 177.584 0.257 0.000 1.131 187 A CA -0.483 51.657 52.037 0.172 0.000 0.844 187 A CB 0.690 19.727 19.000 0.063 0.000 1.251 187 A HN 0.889 nan 8.150 nan 0.000 0.486 188 H N -2.015 117.138 119.070 0.138 0.000 2.984 188 H HA 0.437 4.892 4.556 -0.168 0.000 0.298 188 H C -2.431 173.039 175.328 0.237 0.000 1.378 188 H CA -0.641 55.489 56.048 0.137 0.000 1.241 188 H CB 0.325 30.145 29.762 0.097 0.000 1.894 188 H HN 0.507 nan 8.280 nan 0.000 0.511 189 V N 1.574 121.710 119.914 0.370 0.000 2.398 189 V HA 0.642 4.661 4.120 -0.168 0.000 0.286 189 V C 0.679 177.101 176.094 0.547 0.000 1.026 189 V CA -0.095 62.453 62.300 0.413 0.000 0.868 189 V CB 0.724 32.828 31.823 0.468 0.000 0.982 189 V HN 0.959 nan 8.190 nan 0.000 0.443 190 A N 3.700 126.779 122.820 0.430 0.000 2.269 190 A HA 0.711 4.930 4.320 -0.168 0.000 0.319 190 A C -0.494 177.059 177.584 -0.052 0.000 1.110 190 A CA -0.472 51.732 52.037 0.278 0.000 0.847 190 A CB 0.861 20.044 19.000 0.305 0.000 1.161 190 A HN 0.922 nan 8.150 nan 0.000 0.497 191 H N 1.484 120.242 119.070 -0.521 0.000 2.727 191 H HA 0.359 4.814 4.556 -0.168 0.000 0.330 191 H C -1.466 173.392 175.328 -0.783 0.000 0.986 191 H CA -0.364 55.197 56.048 -0.811 0.000 1.251 191 H CB 0.592 29.483 29.762 -1.451 0.000 1.493 191 H HN 0.753 nan 8.280 nan 0.000 0.515 192 H N 6.218 124.987 119.070 -0.502 0.000 2.800 192 H HA 0.217 4.672 4.556 -0.168 0.000 0.322 192 H C -2.605 172.475 175.328 -0.413 0.000 0.979 192 H CA -1.728 54.119 56.048 -0.336 0.000 1.277 192 H CB 2.171 31.800 29.762 -0.222 0.000 1.484 192 H HN 0.502 nan 8.280 nan 0.000 0.512 193 P HA 0.177 nan 4.420 nan 0.000 0.276 193 P C -0.110 177.120 177.300 -0.117 0.000 1.230 193 P CA -0.370 62.612 63.100 -0.197 0.000 0.776 193 P CB 1.553 33.194 31.700 -0.099 0.000 0.888 194 R N 3.832 124.259 120.500 -0.122 0.000 2.428 194 R HA 0.299 4.538 4.340 -0.168 0.000 0.294 194 R C -1.398 174.864 176.300 -0.064 0.000 1.000 194 R CA -1.695 54.350 56.100 -0.091 0.000 0.960 194 R CB 0.271 30.510 30.300 -0.101 0.000 1.076 194 R HN 0.313 nan 8.270 nan 0.000 0.475 195 P HA -0.225 nan 4.420 nan 0.000 0.218 195 P C 0.723 178.003 177.300 -0.033 0.000 1.146 195 P CA 1.256 64.335 63.100 -0.035 0.000 0.813 195 P CB 0.264 31.945 31.700 -0.031 0.000 0.778 196 K N -1.531 118.845 120.400 -0.041 0.000 2.057 196 K HA -0.068 4.152 4.320 -0.168 0.000 0.207 196 K C 1.502 178.081 176.600 -0.035 0.000 1.049 196 K CA 1.918 58.183 56.287 -0.037 0.000 0.931 196 K CB -0.331 32.143 32.500 -0.044 0.000 0.714 196 K HN 0.241 nan 8.250 nan 0.000 0.440 197 G N 0.307 109.081 108.800 -0.044 0.000 3.675 197 G HA2 -0.186 3.674 3.960 -0.168 0.000 0.206 197 G HA3 -0.186 3.674 3.960 -0.168 0.000 0.206 197 G C -0.487 174.381 174.900 -0.054 0.000 1.086 197 G CA 0.103 45.180 45.100 -0.038 0.000 0.894 197 G HN 0.512 nan 8.290 nan 0.000 0.412 198 D N 0.836 121.193 120.400 -0.072 0.000 2.425 198 D HA 0.574 5.113 4.640 -0.168 0.000 0.274 198 D C 0.594 176.796 176.300 -0.163 0.000 1.242 198 D CA 0.134 54.073 54.000 -0.103 0.000 1.060 198 D CB 0.731 41.469 40.800 -0.103 0.000 1.112 198 D HN 1.208 nan 8.370 nan 0.000 0.561 199 V N -5.301 114.474 119.914 -0.232 0.000 2.925 199 V HA 0.669 4.688 4.120 -0.168 0.000 0.311 199 V C -0.451 175.415 176.094 -0.381 0.000 1.104 199 V CA -0.847 61.237 62.300 -0.360 0.000 0.954 199 V CB 1.544 33.022 31.823 -0.575 0.000 1.022 199 V HN 0.598 nan 8.190 nan 0.000 0.427 200 T N 5.250 119.587 114.554 -0.363 0.000 2.799 200 T HA 0.666 4.915 4.350 -0.168 0.000 0.286 200 T C -0.312 174.175 174.700 -0.355 0.000 0.973 200 T CA -0.184 61.727 62.100 -0.316 0.000 1.035 200 T CB 0.784 69.529 68.868 -0.204 0.000 0.932 200 T HN 0.629 nan 8.240 nan 0.000 0.469 201 L N 3.700 124.691 121.223 -0.386 0.000 2.319 201 L HA 0.548 4.787 4.340 -0.168 0.000 0.281 201 L C 0.342 177.173 176.870 -0.066 0.000 1.005 201 L CA -0.689 53.987 54.840 -0.273 0.000 0.828 201 L CB 1.495 43.293 42.059 -0.436 0.000 1.227 201 L HN 0.384 nan 8.230 nan 0.000 0.415 202 R N 2.638 123.210 120.500 0.120 0.000 2.288 202 R HA 0.344 4.583 4.340 -0.168 0.000 0.326 202 R C -0.941 175.534 176.300 0.291 0.000 0.959 202 R CA -0.422 55.747 56.100 0.115 0.000 0.834 202 R CB 1.397 31.578 30.300 -0.199 0.000 1.157 202 R HN 0.680 nan 8.270 nan 0.000 0.470 203 c N 6.796 125.646 118.600 0.416 0.000 2.349 203 c HA 0.414 4.883 4.570 -0.168 0.000 0.348 203 c C -0.531 173.610 174.090 0.086 0.000 1.223 203 c CA -0.704 55.723 56.329 0.164 0.000 1.746 203 c CB -0.869 41.514 42.510 -0.213 0.000 2.360 203 c HN 0.833 nan 8.230 nan 0.000 0.533 204 W N 4.071 125.307 121.300 -0.107 0.000 2.448 204 W HA 0.614 5.171 4.660 -0.171 0.000 0.339 204 W C 0.020 176.532 176.519 -0.011 0.000 1.124 204 W CA -0.359 56.950 57.345 -0.061 0.000 1.262 204 W CB 1.385 30.631 29.460 -0.356 0.000 1.251 204 W HN 0.873 nan 8.180 nan 0.000 0.597 205 A N 3.436 126.508 122.820 0.420 0.000 2.414 205 A HA 0.802 5.021 4.320 -0.168 0.000 0.286 205 A C -1.588 176.321 177.584 0.541 0.000 1.073 205 A CA -0.530 51.699 52.037 0.320 0.000 0.727 205 A CB 0.495 19.556 19.000 0.101 0.000 1.215 205 A HN 0.631 nan 8.150 nan 0.000 0.430 206 L N 1.011 122.512 121.223 0.462 0.000 2.309 206 L HA 0.792 5.031 4.340 -0.168 0.000 0.261 206 L C 1.284 178.339 176.870 0.309 0.000 1.021 206 L CA -0.109 54.967 54.840 0.393 0.000 0.823 206 L CB 1.950 44.172 42.059 0.271 0.000 1.366 206 L HN 1.353 nan 8.230 nan 0.000 0.423 207 G N 1.036 109.913 108.800 0.128 0.000 2.225 207 G HA2 -0.299 3.560 3.960 -0.168 0.000 0.267 207 G HA3 -0.299 3.560 3.960 -0.168 0.000 0.267 207 G C -0.223 174.741 174.900 0.105 0.000 1.024 207 G CA 0.758 45.895 45.100 0.060 0.000 0.784 207 G HN 0.506 nan 8.290 nan 0.000 0.507 208 F N -1.812 118.205 119.950 0.111 0.000 2.408 208 F HA 0.857 5.283 4.527 -0.168 0.000 0.325 208 F C -0.136 175.880 175.800 0.361 0.000 1.082 208 F CA -2.498 55.547 58.000 0.076 0.000 1.032 208 F CB 1.219 40.040 39.000 -0.299 0.000 1.259 208 F HN 0.161 nan 8.300 nan 0.000 0.503 209 Y N 1.678 122.263 120.300 0.475 0.000 2.390 209 Y HA 0.484 4.929 4.550 -0.174 0.000 0.324 209 Y C -3.054 173.159 175.900 0.521 0.000 1.151 209 Y CA -2.446 55.944 58.100 0.484 0.000 1.053 209 Y CB 2.150 40.797 38.460 0.311 0.000 1.277 209 Y HN 0.429 nan 8.280 nan 0.000 0.432 210 P HA 0.220 nan 4.420 nan 0.000 0.274 210 P C -0.125 177.141 177.300 -0.056 0.000 1.260 210 P CA 0.594 63.288 63.100 -0.677 0.000 0.793 210 P CB 0.825 32.244 31.700 -0.467 0.000 1.048 211 A N -0.410 122.175 122.820 -0.391 0.000 2.014 211 A HA -0.080 4.140 4.320 -0.168 0.000 0.218 211 A C 0.889 178.472 177.584 -0.002 0.000 1.163 211 A CA 1.031 52.796 52.037 -0.452 0.000 0.652 211 A CB -1.233 16.955 19.000 -1.353 0.000 0.808 211 A HN 0.559 nan 8.150 nan 0.000 0.449 212 D N -0.150 120.186 120.400 -0.107 0.000 2.382 212 D HA 0.404 4.943 4.640 -0.168 0.000 0.259 212 D C -0.446 175.811 176.300 -0.071 0.000 1.224 212 D CA 0.534 54.475 54.000 -0.097 0.000 0.894 212 D CB 0.114 40.826 40.800 -0.147 0.000 1.127 212 D HN 0.309 nan 8.370 nan 0.000 0.487 213 I N 1.876 122.417 120.570 -0.049 0.000 3.093 213 I HA 0.364 4.433 4.170 -0.168 0.000 0.308 213 I C -1.225 174.860 176.117 -0.052 0.000 1.303 213 I CA -0.537 60.720 61.300 -0.073 0.000 0.975 213 I CB 2.393 40.216 38.000 -0.295 0.000 1.286 213 I HN 0.200 nan 8.210 nan 0.000 0.459 214 T N 5.339 119.889 114.554 -0.007 0.000 2.906 214 T HA 0.519 4.768 4.350 -0.168 0.000 0.302 214 T C -0.997 173.748 174.700 0.075 0.000 1.002 214 T CA -0.299 61.818 62.100 0.029 0.000 0.988 214 T CB 1.037 69.919 68.868 0.023 0.000 0.972 214 T HN 0.147 nan 8.240 nan 0.000 0.447 215 L N 3.259 124.501 121.223 0.031 0.000 2.322 215 L HA 0.765 5.004 4.340 -0.168 0.000 0.279 215 L C 0.281 177.187 176.870 0.060 0.000 1.036 215 L CA 0.012 54.860 54.840 0.013 0.000 0.807 215 L CB 1.796 43.846 42.059 -0.014 0.000 1.226 215 L HN 0.651 nan 8.230 nan 0.000 0.433 216 T N 0.941 115.531 114.554 0.061 0.000 3.105 216 T HA 0.354 4.604 4.350 -0.168 0.000 0.321 216 T C -1.298 173.512 174.700 0.183 0.000 1.135 216 T CA -0.568 61.627 62.100 0.159 0.000 1.053 216 T CB 0.764 69.751 68.868 0.199 0.000 1.133 216 T HN 0.325 nan 8.240 nan 0.000 0.463 217 W N 1.802 123.217 121.300 0.192 0.000 2.512 217 W HA 0.647 5.205 4.660 -0.170 0.000 0.335 217 W C 0.164 176.827 176.519 0.239 0.000 1.088 217 W CA -0.494 56.980 57.345 0.214 0.000 1.236 217 W CB 1.337 30.903 29.460 0.177 0.000 1.307 217 W HN 0.434 nan 8.180 nan 0.000 0.567 218 Q N 2.277 122.443 119.800 0.610 0.000 2.309 218 Q HA 0.221 4.460 4.340 -0.168 0.000 0.273 218 Q C -1.141 175.028 176.000 0.282 0.000 1.040 218 Q CA -1.176 54.862 55.803 0.393 0.000 0.834 218 Q CB 2.887 31.852 28.738 0.378 0.000 1.345 218 Q HN 0.289 nan 8.270 nan 0.000 0.414 219 K N 3.136 123.571 120.400 0.057 0.000 2.334 219 K HA 0.160 4.379 4.320 -0.168 0.000 0.265 219 K C -0.728 175.807 176.600 -0.110 0.000 1.039 219 K CA 0.055 56.165 56.287 -0.294 0.000 0.920 219 K CB 0.421 32.592 32.500 -0.548 0.000 1.160 219 K HN 0.633 nan 8.250 nan 0.000 0.451 220 D N 2.567 122.937 120.400 -0.050 0.000 4.100 220 D HA -0.258 4.281 4.640 -0.168 0.000 0.138 220 D C -0.299 176.034 176.300 0.055 0.000 0.819 220 D CA 1.287 55.290 54.000 0.005 0.000 1.117 220 D CB -0.195 40.589 40.800 -0.027 0.000 0.537 220 D HN 0.754 nan 8.370 nan 0.000 0.539 221 E N 2.060 122.281 120.200 0.034 0.000 3.269 221 E HA 0.250 4.499 4.350 -0.168 0.000 0.221 221 E C -0.706 175.914 176.600 0.033 0.000 1.113 221 E CA 0.068 56.492 56.400 0.041 0.000 1.385 221 E CB 0.357 30.072 29.700 0.026 0.000 1.345 221 E HN 0.229 nan 8.360 nan 0.000 0.435 222 E N 1.149 121.377 120.200 0.046 0.000 2.216 222 E HA 0.162 4.411 4.350 -0.168 0.000 0.260 222 E C -1.079 175.569 176.600 0.080 0.000 0.880 222 E CA -0.603 55.825 56.400 0.046 0.000 0.765 222 E CB 1.803 31.521 29.700 0.030 0.000 1.174 222 E HN 0.031 nan 8.360 nan 0.000 0.417 223 D N 3.584 124.024 120.400 0.068 0.000 2.339 223 D HA 0.090 4.630 4.640 -0.168 0.000 0.256 223 D C 0.179 176.541 176.300 0.102 0.000 1.214 223 D CA 0.029 54.081 54.000 0.088 0.000 0.877 223 D CB 0.888 41.718 40.800 0.049 0.000 1.111 223 D HN 0.490 nan 8.370 nan 0.000 0.478 224 L N 3.269 124.583 121.223 0.152 0.000 2.791 224 L HA 0.059 4.298 4.340 -0.168 0.000 0.239 224 L C 2.067 179.016 176.870 0.133 0.000 1.203 224 L CA -0.204 54.723 54.840 0.146 0.000 1.002 224 L CB 0.003 42.176 42.059 0.190 0.000 1.295 224 L HN 0.298 nan 8.230 nan 0.000 0.504 225 T N -0.222 114.402 114.554 0.116 0.000 2.721 225 T HA -0.322 3.927 4.350 -0.168 0.000 0.268 225 T C 1.815 176.555 174.700 0.066 0.000 1.038 225 T CA 1.958 64.115 62.100 0.094 0.000 1.145 225 T CB -0.066 68.839 68.868 0.061 0.000 0.858 225 T HN 0.487 nan 8.240 nan 0.000 0.459 226 Q N 0.361 120.193 119.800 0.052 0.000 2.230 226 Q HA -0.117 4.122 4.340 -0.168 0.000 0.202 226 Q C 0.799 176.819 176.000 0.033 0.000 0.963 226 Q CA 1.141 56.965 55.803 0.035 0.000 0.866 226 Q CB 0.129 28.883 28.738 0.028 0.000 0.931 226 Q HN 0.463 nan 8.270 nan 0.000 0.452 227 D N 0.660 121.086 120.400 0.043 0.000 2.369 227 D HA 0.111 4.650 4.640 -0.168 0.000 0.211 227 D C 0.565 176.877 176.300 0.020 0.000 1.077 227 D CA 0.096 54.113 54.000 0.028 0.000 0.842 227 D CB 0.191 41.009 40.800 0.030 0.000 0.947 227 D HN 0.443 nan 8.370 nan 0.000 0.509 228 M N -0.621 119.008 119.600 0.048 0.000 2.528 228 M HA 0.428 4.807 4.480 -0.168 0.000 0.318 228 M C -0.099 176.236 176.300 0.059 0.000 1.195 228 M CA -0.673 54.659 55.300 0.053 0.000 1.000 228 M CB 2.210 34.895 32.600 0.143 0.000 1.615 228 M HN -0.354 nan 8.290 nan 0.000 0.469 229 E N 2.012 122.258 120.200 0.077 0.000 2.200 229 E HA 0.496 4.745 4.350 -0.168 0.000 0.283 229 E C -2.091 174.562 176.600 0.089 0.000 1.015 229 E CA -0.680 55.772 56.400 0.087 0.000 0.819 229 E CB 1.399 31.185 29.700 0.143 0.000 1.081 229 E HN 0.678 nan 8.360 nan 0.000 0.397 230 L N 5.274 126.462 121.223 -0.059 0.000 2.431 230 L HA 0.381 4.621 4.340 -0.168 0.000 0.266 230 L C -1.103 175.537 176.870 -0.382 0.000 0.978 230 L CA -0.909 53.819 54.840 -0.187 0.000 0.822 230 L CB 1.952 43.964 42.059 -0.078 0.000 1.310 230 L HN 0.386 nan 8.230 nan 0.000 0.409 231 V N 0.985 120.511 119.914 -0.647 0.000 2.716 231 V HA 0.679 4.698 4.120 -0.168 0.000 0.304 231 V C -0.087 175.806 176.094 -0.335 0.000 1.053 231 V CA -0.690 61.250 62.300 -0.600 0.000 0.984 231 V CB 1.374 32.636 31.823 -0.934 0.000 1.021 231 V HN 0.912 nan 8.190 nan 0.000 0.467 232 E N 1.686 121.755 120.200 -0.217 0.000 2.373 232 E HA 0.266 4.515 4.350 -0.168 0.000 0.263 232 E C -0.266 176.281 176.600 -0.088 0.000 1.073 232 E CA -0.529 55.795 56.400 -0.126 0.000 0.894 232 E CB 0.590 30.235 29.700 -0.091 0.000 1.008 232 E HN 0.715 nan 8.360 nan 0.000 0.420 233 T N 3.198 117.736 114.554 -0.027 0.000 2.905 233 T HA 0.029 4.278 4.350 -0.168 0.000 0.299 233 T C 0.144 174.902 174.700 0.096 0.000 1.024 233 T CA 0.078 62.220 62.100 0.069 0.000 1.151 233 T CB -0.053 68.864 68.868 0.082 0.000 0.987 233 T HN 0.509 nan 8.240 nan 0.000 0.535 234 R N 3.044 123.643 120.500 0.166 0.000 2.750 234 R HA 0.573 4.812 4.340 -0.168 0.000 0.281 234 R C -3.237 173.198 176.300 0.224 0.000 0.972 234 R CA -2.533 53.668 56.100 0.168 0.000 0.912 234 R CB 1.388 31.735 30.300 0.078 0.000 1.187 234 R HN 0.287 nan 8.270 nan 0.000 0.464 235 P HA 0.113 nan 4.420 nan 0.000 0.280 235 P C -0.240 176.969 177.300 -0.152 0.000 1.244 235 P CA -0.305 62.697 63.100 -0.163 0.000 0.784 235 P CB 1.609 33.242 31.700 -0.112 0.000 0.913 236 S N 1.746 117.292 115.700 -0.257 0.000 2.496 236 S HA 0.173 4.543 4.470 -0.168 0.000 0.224 236 S C 1.615 176.140 174.600 -0.124 0.000 0.996 236 S CA 0.817 58.936 58.200 -0.134 0.000 0.927 236 S CB -0.478 62.644 63.200 -0.130 0.000 0.774 236 S HN 0.850 nan 8.310 nan 0.000 0.524 237 G N 2.211 110.905 108.800 -0.177 0.000 2.213 237 G HA2 -0.226 3.634 3.960 -0.168 0.000 0.226 237 G HA3 -0.226 3.634 3.960 -0.168 0.000 0.226 237 G C 0.268 175.096 174.900 -0.121 0.000 0.992 237 G CA 0.347 45.372 45.100 -0.125 0.000 0.632 237 G HN 0.632 nan 8.290 nan 0.000 0.511 238 D N -0.371 119.945 120.400 -0.139 0.000 2.462 238 D HA 0.461 5.000 4.640 -0.168 0.000 0.221 238 D C 1.613 177.841 176.300 -0.121 0.000 1.173 238 D CA 0.443 54.378 54.000 -0.109 0.000 0.831 238 D CB -0.199 40.552 40.800 -0.082 0.000 1.001 238 D HN 1.569 nan 8.370 nan 0.000 0.499 239 G N -0.043 108.653 108.800 -0.174 0.000 2.176 239 G HA2 -0.226 3.633 3.960 -0.168 0.000 0.232 239 G HA3 -0.226 3.633 3.960 -0.168 0.000 0.232 239 G C 0.439 175.248 174.900 -0.153 0.000 0.986 239 G CA 0.313 45.331 45.100 -0.137 0.000 0.643 239 G HN 0.815 nan 8.290 nan 0.000 0.522 240 T N -1.546 112.830 114.554 -0.296 0.000 2.927 240 T HA 0.843 5.092 4.350 -0.168 0.000 0.286 240 T C -0.342 173.909 174.700 -0.749 0.000 1.040 240 T CA -0.899 61.026 62.100 -0.290 0.000 1.010 240 T CB 2.433 71.226 68.868 -0.125 0.000 1.177 240 T HN 0.439 nan 8.240 nan 0.000 0.546 241 F N 0.095 119.733 119.950 -0.521 0.000 2.631 241 F HA 0.676 5.074 4.527 -0.215 0.000 0.328 241 F C 0.067 175.368 175.800 -0.831 0.000 1.067 241 F CA -0.946 56.661 58.000 -0.654 0.000 0.969 241 F CB 2.205 40.796 39.000 -0.681 0.000 1.332 241 F HN 0.816 nan 8.300 nan 0.000 0.490 242 Q N 0.553 120.318 119.800 -0.058 0.000 2.456 242 Q HA 0.751 4.990 4.340 -0.168 0.000 0.284 242 Q C -1.710 174.538 176.000 0.413 0.000 1.061 242 Q CA -1.317 54.676 55.803 0.318 0.000 0.799 242 Q CB 3.670 32.614 28.738 0.344 0.000 1.445 242 Q HN 0.599 nan 8.270 nan 0.000 0.411 243 K N 0.847 121.511 120.400 0.440 0.000 2.610 243 K HA 0.456 4.675 4.320 -0.168 0.000 0.278 243 K C -2.021 174.657 176.600 0.130 0.000 0.964 243 K CA -0.583 55.807 56.287 0.172 0.000 0.859 243 K CB 1.922 34.542 32.500 0.200 0.000 1.434 243 K HN 0.857 nan 8.250 nan 0.000 0.410 244 W N 0.856 122.038 121.300 -0.197 0.000 3.107 244 W HA 0.812 5.379 4.660 -0.155 0.000 0.331 244 W C -1.925 174.481 176.519 -0.187 0.000 1.204 244 W CA -1.091 56.036 57.345 -0.364 0.000 1.184 244 W CB 1.463 30.314 29.460 -1.016 0.000 1.421 244 W HN 0.681 nan 8.180 nan 0.000 0.544 245 A N 1.617 124.692 122.820 0.426 0.000 2.381 245 A HA 0.846 5.065 4.320 -0.168 0.000 0.299 245 A C -1.294 176.667 177.584 0.629 0.000 1.049 245 A CA -0.527 51.790 52.037 0.468 0.000 0.715 245 A CB 1.228 20.443 19.000 0.359 0.000 1.222 245 A HN 1.222 nan 8.150 nan 0.000 0.428 246 A N 1.505 124.588 122.820 0.438 0.000 2.374 246 A HA 0.868 5.087 4.320 -0.168 0.000 0.317 246 A C -0.286 177.201 177.584 -0.161 0.000 1.094 246 A CA -0.256 51.845 52.037 0.106 0.000 0.765 246 A CB 1.346 20.339 19.000 -0.011 0.000 1.268 246 A HN 2.129 nan 8.150 nan 0.000 0.438 247 V N -0.669 118.932 119.914 -0.521 0.000 2.962 247 V HA 0.844 4.863 4.120 -0.168 0.000 0.313 247 V C -0.539 175.252 176.094 -0.505 0.000 1.099 247 V CA -0.883 61.092 62.300 -0.541 0.000 0.971 247 V CB 1.433 32.761 31.823 -0.825 0.000 1.028 247 V HN 0.690 nan 8.190 nan 0.000 0.430 248 V N 3.316 123.004 119.914 -0.377 0.000 2.398 248 V HA 0.728 4.748 4.120 -0.168 0.000 0.286 248 V C 0.206 176.071 176.094 -0.382 0.000 1.026 248 V CA -0.171 61.930 62.300 -0.331 0.000 0.868 248 V CB 1.173 32.873 31.823 -0.206 0.000 0.982 248 V HN 1.149 nan 8.190 nan 0.000 0.443 249 V N 3.608 123.264 119.914 -0.431 0.000 3.001 249 V HA 0.796 4.815 4.120 -0.168 0.000 0.314 249 V C -2.912 173.066 176.094 -0.193 0.000 1.099 249 V CA -2.892 59.162 62.300 -0.411 0.000 0.989 249 V CB 2.454 33.819 31.823 -0.764 0.000 1.040 249 V HN 0.663 nan 8.190 nan 0.000 0.434 250 P HA 0.217 nan 4.420 nan 0.000 0.276 250 P C -0.291 177.006 177.300 -0.005 0.000 1.230 250 P CA 0.272 63.363 63.100 -0.016 0.000 0.776 250 P CB 0.821 32.547 31.700 0.042 0.000 0.888 251 S N 2.920 118.612 115.700 -0.014 0.000 2.515 251 S HA 0.345 4.714 4.470 -0.168 0.000 0.285 251 S C 1.431 176.062 174.600 0.053 0.000 1.265 251 S CA 1.183 59.392 58.200 0.015 0.000 1.079 251 S CB -1.289 61.915 63.200 0.007 0.000 0.877 251 S HN 0.833 nan 8.310 nan 0.000 0.493 252 G N 4.518 113.372 108.800 0.090 0.000 2.349 252 G HA2 -0.195 3.664 3.960 -0.168 0.000 0.213 252 G HA3 -0.195 3.664 3.960 -0.168 0.000 0.213 252 G C 0.472 175.445 174.900 0.121 0.000 1.044 252 G CA 0.202 45.361 45.100 0.099 0.000 0.633 252 G HN 0.661 nan 8.290 nan 0.000 0.506 253 E N 1.016 121.295 120.200 0.130 0.000 2.463 253 E HA 0.231 4.481 4.350 -0.168 0.000 0.191 253 E C 1.668 178.438 176.600 0.284 0.000 1.083 253 E CA 0.290 56.797 56.400 0.178 0.000 0.872 253 E CB 0.063 29.876 29.700 0.189 0.000 0.966 253 E HN 0.679 nan 8.360 nan 0.000 0.491 254 E N 0.752 121.106 120.200 0.256 0.000 2.118 254 E HA -0.195 4.054 4.350 -0.168 0.000 0.195 254 E C 1.601 178.431 176.600 0.383 0.000 0.992 254 E CA 0.853 57.448 56.400 0.324 0.000 0.804 254 E CB 0.092 29.990 29.700 0.330 0.000 0.741 254 E HN 0.114 nan 8.360 nan 0.000 0.458 255 Q N 0.087 120.053 119.800 0.276 0.000 2.515 255 Q HA -0.011 4.228 4.340 -0.168 0.000 0.212 255 Q C 1.400 177.498 176.000 0.164 0.000 0.970 255 Q CA 0.695 56.625 55.803 0.212 0.000 0.941 255 Q CB 0.113 28.935 28.738 0.139 0.000 0.998 255 Q HN 0.332 nan 8.270 nan 0.000 0.518 256 R N -1.080 119.507 120.500 0.145 0.000 2.210 256 R HA 0.059 4.298 4.340 -0.168 0.000 0.203 256 R C -0.001 176.257 176.300 -0.070 0.000 1.010 256 R CA 0.128 56.219 56.100 -0.015 0.000 1.008 256 R CB 0.296 30.513 30.300 -0.138 0.000 0.923 256 R HN 0.143 nan 8.270 nan 0.000 0.469 257 Y N 0.939 121.344 120.300 0.175 0.000 2.316 257 Y HA 0.183 4.632 4.550 -0.168 0.000 0.331 257 Y C 0.324 176.452 175.900 0.381 0.000 1.083 257 Y CA -0.001 58.265 58.100 0.278 0.000 1.206 257 Y CB 1.513 40.095 38.460 0.204 0.000 1.195 257 Y HN -0.203 nan 8.280 nan 0.000 0.497 258 T N 2.780 117.616 114.554 0.470 0.000 2.861 258 T HA 0.313 4.562 4.350 -0.168 0.000 0.287 258 T C -1.111 173.518 174.700 -0.119 0.000 1.003 258 T CA -0.644 61.524 62.100 0.113 0.000 0.977 258 T CB 1.143 69.951 68.868 -0.101 0.000 0.996 258 T HN 0.744 nan 8.240 nan 0.000 0.448 259 c N 4.330 122.558 118.600 -0.620 0.000 2.319 259 c HA 0.741 5.210 4.570 -0.168 0.000 0.335 259 c C -1.140 172.550 174.090 -0.667 0.000 1.274 259 c CA -0.657 55.121 56.329 -0.919 0.000 1.806 259 c CB -1.073 40.642 42.510 -1.325 0.000 2.329 259 c HN 0.874 nan 8.230 nan 0.000 0.524 260 Y N 3.774 123.915 120.300 -0.264 0.000 2.377 260 Y HA 0.613 5.061 4.550 -0.170 0.000 0.339 260 Y C 0.126 175.903 175.900 -0.205 0.000 1.011 260 Y CA -0.617 57.365 58.100 -0.197 0.000 1.093 260 Y CB 1.745 40.155 38.460 -0.083 0.000 1.201 260 Y HN 0.422 nan 8.280 nan 0.000 0.455 261 V N 3.526 123.362 119.914 -0.130 0.000 2.407 261 V HA 0.320 4.339 4.120 -0.168 0.000 0.291 261 V C -1.060 174.911 176.094 -0.205 0.000 1.018 261 V CA -0.985 61.243 62.300 -0.121 0.000 0.842 261 V CB 1.021 32.771 31.823 -0.122 0.000 0.996 261 V HN 0.726 nan 8.190 nan 0.000 0.426 262 H N 3.757 122.824 119.070 -0.005 0.000 2.476 262 H HA 0.694 5.149 4.556 -0.169 0.000 0.328 262 H C -0.400 174.941 175.328 0.021 0.000 1.073 262 H CA -0.202 55.850 56.048 0.006 0.000 1.229 262 H CB 1.002 30.753 29.762 -0.017 0.000 1.432 262 H HN 0.717 nan 8.280 nan 0.000 0.477 263 H N 1.795 120.872 119.070 0.011 0.000 3.046 263 H HA 0.054 4.507 4.556 -0.173 0.000 0.363 263 H C 0.199 175.536 175.328 0.014 0.000 1.203 263 H CA -0.514 55.516 56.048 -0.029 0.000 1.169 263 H CB 1.779 31.488 29.762 -0.088 0.000 1.851 263 H HN 0.945 nan 8.280 nan 0.000 0.546 264 E N 1.460 121.505 120.200 -0.257 0.000 2.478 264 E HA 0.011 4.260 4.350 -0.168 0.000 0.198 264 E C 1.137 177.788 176.600 0.086 0.000 1.046 264 E CA 0.787 57.140 56.400 -0.077 0.000 0.870 264 E CB 0.127 29.744 29.700 -0.139 0.000 0.818 264 E HN 0.615 nan 8.360 nan 0.000 0.527 265 G N 1.024 110.006 108.800 0.303 0.000 2.880 265 G HA2 0.126 3.985 3.960 -0.168 0.000 0.209 265 G HA3 0.126 3.985 3.960 -0.168 0.000 0.209 265 G C 0.454 175.467 174.900 0.188 0.000 1.157 265 G CA -0.289 44.988 45.100 0.294 0.000 0.779 265 G HN 0.081 nan 8.290 nan 0.000 0.539 266 L N 0.582 121.906 121.223 0.168 0.000 2.282 266 L HA 0.285 4.524 4.340 -0.168 0.000 0.288 266 L C 1.615 178.526 176.870 0.068 0.000 1.033 266 L CA -0.556 54.342 54.840 0.096 0.000 0.807 266 L CB 1.851 43.952 42.059 0.071 0.000 1.209 266 L HN -0.055 nan 8.230 nan 0.000 0.423 267 T N 1.409 115.995 114.554 0.053 0.000 2.833 267 T HA -0.096 4.153 4.350 -0.168 0.000 0.269 267 T C 0.360 175.081 174.700 0.035 0.000 1.054 267 T CA 1.281 63.406 62.100 0.042 0.000 1.135 267 T CB -0.057 68.832 68.868 0.036 0.000 0.869 267 T HN 0.724 nan 8.240 nan 0.000 0.466 268 E N 0.805 121.022 120.200 0.028 0.000 2.335 268 E HA 0.365 4.615 4.350 -0.168 0.000 0.280 268 E C -3.243 173.352 176.600 -0.007 0.000 0.918 268 E CA -2.362 54.050 56.400 0.019 0.000 0.765 268 E CB 1.443 31.155 29.700 0.019 0.000 1.218 268 E HN -0.037 nan 8.360 nan 0.000 0.425 269 P HA 0.002 nan 4.420 nan 0.000 0.265 269 P C 0.033 177.281 177.300 -0.087 0.000 1.187 269 P CA 0.044 63.049 63.100 -0.159 0.000 0.766 269 P CB 0.810 32.280 31.700 -0.382 0.000 0.820 270 L N 1.305 122.462 121.223 -0.111 0.000 2.475 270 L HA 0.490 4.729 4.340 -0.168 0.000 0.253 270 L C 0.704 177.490 176.870 -0.139 0.000 1.198 270 L CA -0.418 54.364 54.840 -0.096 0.000 0.814 270 L CB 0.327 42.327 42.059 -0.099 0.000 1.134 270 L HN 0.477 nan 8.230 nan 0.000 0.478 271 A N 2.312 125.015 122.820 -0.195 0.000 2.550 271 A HA 0.621 4.840 4.320 -0.168 0.000 0.282 271 A C -1.546 175.880 177.584 -0.263 0.000 1.071 271 A CA -0.439 51.366 52.037 -0.386 0.000 0.838 271 A CB 0.684 19.494 19.000 -0.317 0.000 1.361 271 A HN 0.301 nan 8.150 nan 0.000 0.408 272 L N 1.474 122.523 121.223 -0.289 0.000 2.346 272 L HA 0.701 4.940 4.340 -0.168 0.000 0.274 272 L C 0.318 177.125 176.870 -0.106 0.000 1.007 272 L CA -0.251 54.498 54.840 -0.151 0.000 0.818 272 L CB 1.601 43.597 42.059 -0.104 0.000 1.284 272 L HN 0.730 nan 8.230 nan 0.000 0.424 273 K N 0.224 120.640 120.400 0.026 0.000 2.378 273 K HA 0.425 4.644 4.320 -0.168 0.000 0.244 273 K C -1.579 175.171 176.600 0.249 0.000 1.039 273 K CA -0.808 55.582 56.287 0.172 0.000 0.863 273 K CB 2.130 34.708 32.500 0.130 0.000 1.326 273 K HN 0.511 nan 8.250 nan 0.000 0.460 274 W N 3.107 124.514 121.300 0.177 0.000 2.315 274 W HA 0.248 4.807 4.660 -0.169 0.000 0.316 274 W C -0.569 175.989 176.519 0.064 0.000 1.211 274 W CA -0.111 57.318 57.345 0.141 0.000 1.201 274 W CB 0.565 30.132 29.460 0.178 0.000 1.184 274 W HN 0.500 nan 8.180 nan 0.000 0.544 275 R N 4.776 124.733 120.500 -0.905 0.000 2.561 275 R HA 0.752 4.992 4.340 -0.168 0.000 0.266 275 R C -1.473 174.243 176.300 -0.973 0.000 1.091 275 R CA -0.894 54.648 56.100 -0.930 0.000 0.927 275 R CB 1.684 31.744 30.300 -0.401 0.000 1.240 275 R HN 0.481 nan 8.270 nan 0.000 0.449 276 S N 0.000 115.126 115.700 -0.957 0.000 2.498 276 S HA 0.000 4.369 4.470 -0.168 0.000 0.327 276 S CA 0.000 57.864 58.200 -0.560 0.000 1.107 276 S CB 0.000 62.947 63.200 -0.421 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517