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 2xra_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSPSVGDRVT ITcQASQDIR NHLNWYQQKP GKAPKLLIYD DATA SEQUENCE ASNLATGVPS RFSGSGSGTD FTFTISSLQP EDLATYYcQH YDDLRITFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGGC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 I N 0.624 121.179 120.570 -0.025 0.000 2.566 2 I HA 0.171 4.337 4.170 -0.007 0.000 0.303 2 I C 0.425 176.494 176.117 -0.079 0.000 0.983 2 I CA -0.741 60.502 61.300 -0.095 0.000 1.235 2 I CB 1.548 39.397 38.000 -0.251 0.000 1.386 2 I HN 0.058 nan 8.210 nan 0.000 0.494 3 Q N 5.538 125.297 119.800 -0.069 0.000 2.274 3 Q HA 0.449 4.784 4.340 -0.007 0.000 0.256 3 Q C -0.921 175.055 176.000 -0.040 0.000 0.927 3 Q CA -0.386 55.397 55.803 -0.034 0.000 0.939 3 Q CB 1.814 30.544 28.738 -0.013 0.000 1.201 3 Q HN 0.376 nan 8.270 nan 0.000 0.426 4 M N 2.312 121.905 119.600 -0.013 0.000 2.227 4 M HA 0.333 4.809 4.480 -0.007 0.000 0.335 4 M C -0.231 176.094 176.300 0.042 0.000 1.053 4 M CA -0.561 54.741 55.300 0.003 0.000 0.973 4 M CB 1.422 34.019 32.600 -0.005 0.000 1.623 4 M HN 0.515 nan 8.290 nan 0.000 0.434 5 T N 0.479 115.069 114.554 0.059 0.000 2.809 5 T HA 0.594 4.939 4.350 -0.007 0.000 0.284 5 T C -0.543 174.223 174.700 0.110 0.000 0.992 5 T CA -0.808 61.339 62.100 0.078 0.000 0.957 5 T CB 2.032 70.940 68.868 0.066 0.000 0.942 5 T HN 0.666 nan 8.240 nan 0.000 0.439 6 Q N 2.050 121.925 119.800 0.125 0.000 2.230 6 Q HA 0.645 4.981 4.340 -0.007 0.000 0.253 6 Q C -1.022 175.067 176.000 0.149 0.000 0.919 6 Q CA -0.550 55.354 55.803 0.168 0.000 0.908 6 Q CB 1.123 29.971 28.738 0.184 0.000 1.245 6 Q HN 0.810 nan 8.270 nan 0.000 0.437 7 S N 4.287 120.086 115.700 0.166 0.000 2.547 7 S HA 0.588 5.054 4.470 -0.007 0.000 0.281 7 S C -2.581 172.092 174.600 0.123 0.000 1.118 7 S CA -0.988 57.287 58.200 0.125 0.000 0.947 7 S CB 1.919 65.181 63.200 0.103 0.000 1.053 7 S HN 0.587 nan 8.310 nan 0.000 0.482 8 P HA 0.460 nan 4.420 nan 0.000 0.306 8 P C 0.122 177.471 177.300 0.081 0.000 1.309 8 P CA -0.587 62.560 63.100 0.078 0.000 0.759 8 P CB 0.643 32.379 31.700 0.061 0.000 1.314 9 S N -1.500 114.241 115.700 0.069 0.000 2.446 9 S HA 0.074 4.539 4.470 -0.007 0.000 0.225 9 S C 0.910 175.546 174.600 0.061 0.000 1.016 9 S CA 0.473 58.711 58.200 0.064 0.000 0.943 9 S CB -0.383 62.851 63.200 0.058 0.000 0.786 9 S HN 0.717 nan 8.310 nan 0.000 0.508 10 S N -0.193 115.544 115.700 0.062 0.000 2.565 10 S HA 0.781 5.247 4.470 -0.007 0.000 0.269 10 S C -1.350 173.287 174.600 0.063 0.000 1.153 10 S CA -1.035 57.205 58.200 0.066 0.000 0.835 10 S CB 1.533 64.772 63.200 0.066 0.000 1.122 10 S HN 0.148 nan 8.310 nan 0.000 0.462 11 L N 0.527 121.791 121.223 0.068 0.000 2.465 11 L HA 0.645 4.981 4.340 -0.007 0.000 0.257 11 L C -0.684 176.228 176.870 0.070 0.000 0.988 11 L CA -0.688 54.187 54.840 0.058 0.000 0.827 11 L CB 2.806 44.890 42.059 0.043 0.000 1.397 11 L HN 0.834 nan 8.230 nan 0.000 0.410 12 S N 1.419 117.158 115.700 0.064 0.000 2.256 12 S HA 0.291 4.757 4.470 -0.007 0.000 0.210 12 S C -2.442 172.192 174.600 0.058 0.000 1.329 12 S CA -0.874 57.374 58.200 0.080 0.000 1.267 12 S CB 0.055 63.311 63.200 0.094 0.000 1.086 12 S HN 0.348 nan 8.310 nan 0.000 0.468 13 P HA 0.324 nan 4.420 nan 0.000 0.274 13 P C -0.388 176.915 177.300 0.005 0.000 1.246 13 P CA -0.237 62.870 63.100 0.013 0.000 0.795 13 P CB 0.739 32.436 31.700 -0.005 0.000 1.006 14 S N -0.307 115.386 115.700 -0.012 0.000 2.617 14 S HA 0.276 4.742 4.470 -0.007 0.000 0.283 14 S C -0.017 174.560 174.600 -0.038 0.000 1.189 14 S CA -0.803 57.381 58.200 -0.027 0.000 1.036 14 S CB 0.780 63.965 63.200 -0.025 0.000 1.014 14 S HN 0.244 nan 8.310 nan 0.000 0.522 15 V N 2.423 122.308 119.914 -0.048 0.000 2.584 15 V HA 0.297 4.413 4.120 -0.007 0.000 0.303 15 V C 1.490 177.556 176.094 -0.047 0.000 1.035 15 V CA 1.564 63.835 62.300 -0.048 0.000 1.172 15 V CB -0.450 31.342 31.823 -0.053 0.000 0.896 15 V HN 1.307 nan 8.190 nan 0.000 0.486 16 G N 3.609 112.377 108.800 -0.054 0.000 2.194 16 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.236 16 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.236 16 G C -0.103 174.758 174.900 -0.064 0.000 0.987 16 G CA -0.016 45.049 45.100 -0.058 0.000 0.635 16 G HN 0.661 nan 8.290 nan 0.000 0.520 17 D N 0.328 120.690 120.400 -0.062 0.000 2.304 17 D HA 0.452 5.088 4.640 -0.007 0.000 0.247 17 D C 0.884 177.129 176.300 -0.091 0.000 1.089 17 D CA -0.386 53.575 54.000 -0.065 0.000 0.910 17 D CB 0.922 41.693 40.800 -0.049 0.000 1.199 17 D HN 0.502 nan 8.370 nan 0.000 0.426 18 R N 1.203 121.645 120.500 -0.096 0.000 2.389 18 R HA 0.358 4.694 4.340 -0.007 0.000 0.295 18 R C -0.961 175.269 176.300 -0.116 0.000 1.075 18 R CA -0.413 55.612 56.100 -0.124 0.000 1.005 18 R CB 0.650 30.880 30.300 -0.116 0.000 0.987 18 R HN 0.223 nan 8.270 nan 0.000 0.452 19 V N 4.033 123.856 119.914 -0.153 0.000 2.588 19 V HA 0.577 4.693 4.120 -0.007 0.000 0.304 19 V C -0.926 175.063 176.094 -0.174 0.000 1.042 19 V CA -0.138 62.081 62.300 -0.134 0.000 0.877 19 V CB 2.091 33.841 31.823 -0.123 0.000 0.996 19 V HN 1.040 nan 8.190 nan 0.000 0.425 20 T N 5.253 119.735 114.554 -0.120 0.000 2.863 20 T HA 0.795 5.141 4.350 -0.007 0.000 0.285 20 T C -0.601 174.069 174.700 -0.049 0.000 1.009 20 T CA -0.609 61.418 62.100 -0.122 0.000 0.989 20 T CB 1.529 70.341 68.868 -0.095 0.000 1.004 20 T HN 0.669 nan 8.240 nan 0.000 0.455 21 I N 1.445 121.996 120.570 -0.032 0.000 2.785 21 I HA 0.568 4.733 4.170 -0.007 0.000 0.302 21 I C -0.281 175.914 176.117 0.130 0.000 1.069 21 I CA -0.975 60.362 61.300 0.061 0.000 1.045 21 I CB 2.800 40.857 38.000 0.095 0.000 1.236 21 I HN 0.681 nan 8.210 nan 0.000 0.429 22 T N 2.621 117.329 114.554 0.257 0.000 2.886 22 T HA 0.418 4.764 4.350 -0.007 0.000 0.292 22 T C -1.167 173.801 174.700 0.447 0.000 1.012 22 T CA -0.340 61.959 62.100 0.331 0.000 0.982 22 T CB 1.489 70.474 68.868 0.194 0.000 1.018 22 T HN 0.504 nan 8.240 nan 0.000 0.451 23 c N 2.617 121.530 118.600 0.521 0.000 2.408 23 c HA 0.624 5.190 4.570 -0.007 0.000 0.321 23 c C -0.125 174.158 174.090 0.323 0.000 1.245 23 c CA -0.644 55.890 56.329 0.342 0.000 1.523 23 c CB 1.399 44.000 42.510 0.151 0.000 2.178 23 c HN 0.868 nan 8.230 nan 0.000 0.488 24 Q N 1.805 121.730 119.800 0.208 0.000 2.312 24 Q HA 0.718 5.053 4.340 -0.007 0.000 0.263 24 Q C -0.746 175.330 176.000 0.126 0.000 0.995 24 Q CA -0.293 55.615 55.803 0.175 0.000 0.853 24 Q CB 1.871 30.672 28.738 0.105 0.000 1.300 24 Q HN 0.894 nan 8.270 nan 0.000 0.448 25 A N 1.620 124.521 122.820 0.136 0.000 2.312 25 A HA 0.370 4.686 4.320 -0.007 0.000 0.326 25 A C 0.861 178.448 177.584 0.006 0.000 1.172 25 A CA -0.107 51.953 52.037 0.038 0.000 0.821 25 A CB 1.012 20.037 19.000 0.041 0.000 1.166 25 A HN 0.964 nan 8.150 nan 0.000 0.493 26 S N 1.656 117.337 115.700 -0.032 0.000 2.368 26 S HA -0.081 4.385 4.470 -0.007 0.000 0.225 26 S C 0.698 175.279 174.600 -0.032 0.000 1.030 26 S CA 0.982 59.166 58.200 -0.027 0.000 0.999 26 S CB -0.259 62.922 63.200 -0.031 0.000 0.844 26 S HN 0.741 nan 8.310 nan 0.000 0.459 27 Q N 1.095 120.862 119.800 -0.055 0.000 2.359 27 Q HA 0.424 4.759 4.340 -0.007 0.000 0.275 27 Q C -1.373 174.600 176.000 -0.045 0.000 1.082 27 Q CA -0.818 54.956 55.803 -0.048 0.000 0.849 27 Q CB 0.828 29.533 28.738 -0.055 0.000 1.377 27 Q HN 0.322 nan 8.270 nan 0.000 0.452 28 D N 1.211 121.591 120.400 -0.033 0.000 2.487 28 D HA 0.043 4.679 4.640 -0.007 0.000 0.243 28 D C 0.356 176.633 176.300 -0.038 0.000 1.154 28 D CA 0.242 54.227 54.000 -0.025 0.000 0.876 28 D CB 0.214 40.996 40.800 -0.029 0.000 1.161 28 D HN 0.566 nan 8.370 nan 0.000 0.478 29 I N -0.334 120.231 120.570 -0.007 0.000 3.817 29 I HA 0.364 4.530 4.170 -0.007 0.000 0.325 29 I C 0.664 176.694 176.117 -0.145 0.000 1.550 29 I CA -0.893 60.372 61.300 -0.059 0.000 1.100 29 I CB 0.128 38.105 38.000 -0.037 0.000 1.216 29 I HN 0.193 nan 8.210 nan 0.000 0.481 30 R N 2.720 123.168 120.500 -0.087 0.000 3.531 30 R HA -0.320 4.016 4.340 -0.007 0.000 0.582 30 R C 0.878 177.209 176.300 0.052 0.000 0.241 30 R CA 2.245 58.296 56.100 -0.081 0.000 1.798 30 R CB -1.332 28.834 30.300 -0.222 0.000 0.875 30 R HN 0.775 nan 8.270 nan 0.000 0.617 31 N N 1.561 120.273 118.700 0.020 0.000 2.322 31 N HA -0.026 4.709 4.740 -0.007 0.000 0.216 31 N C -0.507 175.081 175.510 0.130 0.000 1.144 31 N CA 0.481 53.640 53.050 0.180 0.000 0.830 31 N CB -0.353 38.261 38.487 0.212 0.000 1.034 31 N HN 0.596 nan 8.380 nan 0.000 0.484 32 H N 0.372 119.284 119.070 -0.264 0.000 2.768 32 H HA 0.266 4.817 4.556 -0.008 0.000 0.219 32 H C -0.770 174.079 175.328 -0.799 0.000 1.898 32 H CA -0.552 54.970 56.048 -0.877 0.000 1.313 32 H CB 0.163 29.200 29.762 -1.208 0.000 1.701 32 H HN 0.078 nan 8.280 nan 0.000 0.534 33 L N 2.135 123.163 121.223 -0.326 0.000 2.410 33 L HA 0.304 4.639 4.340 -0.007 0.000 0.270 33 L C -0.954 175.837 176.870 -0.132 0.000 0.983 33 L CA -0.451 54.160 54.840 -0.382 0.000 0.822 33 L CB 1.899 43.442 42.059 -0.860 0.000 1.285 33 L HN 0.333 nan 8.230 nan 0.000 0.409 34 N N 3.015 121.628 118.700 -0.145 0.000 2.319 34 N HA 0.594 5.330 4.740 -0.007 0.000 0.305 34 N C -1.849 173.481 175.510 -0.300 0.000 1.103 34 N CA -0.554 52.429 53.050 -0.112 0.000 0.815 34 N CB 1.318 39.782 38.487 -0.037 0.000 1.288 34 N HN 0.382 nan 8.380 nan 0.000 0.493 35 W N 1.329 122.551 121.300 -0.130 0.000 2.573 35 W HA 0.474 5.132 4.660 -0.003 0.000 0.326 35 W C -0.814 175.516 176.519 -0.315 0.000 1.049 35 W CA -0.488 56.778 57.345 -0.131 0.000 1.220 35 W CB 0.737 30.078 29.460 -0.197 0.000 1.373 35 W HN 0.395 nan 8.180 nan 0.000 0.507 36 Y N 0.831 121.264 120.300 0.221 0.000 2.562 36 Y HA 0.410 4.959 4.550 -0.003 0.000 0.343 36 Y C -0.097 175.803 175.900 -0.001 0.000 1.025 36 Y CA -1.385 56.785 58.100 0.118 0.000 1.082 36 Y CB 2.142 40.693 38.460 0.151 0.000 1.264 36 Y HN 0.301 nan 8.280 nan 0.000 0.478 37 Q N 2.363 122.177 119.800 0.023 0.000 2.325 37 Q HA 0.329 4.665 4.340 -0.007 0.000 0.270 37 Q C -1.658 174.248 176.000 -0.157 0.000 1.020 37 Q CA -0.792 54.813 55.803 -0.330 0.000 0.785 37 Q CB 1.774 30.276 28.738 -0.392 0.000 1.259 37 Q HN 0.780 nan 8.270 nan 0.000 0.452 38 Q N 3.979 123.679 119.800 -0.167 0.000 2.381 38 Q HA 0.324 4.660 4.340 -0.007 0.000 0.263 38 Q C -1.259 174.697 176.000 -0.073 0.000 1.030 38 Q CA -0.440 55.337 55.803 -0.044 0.000 0.772 38 Q CB 1.264 30.060 28.738 0.097 0.000 1.232 38 Q HN 0.523 nan 8.270 nan 0.000 0.476 39 K N 3.733 124.098 120.400 -0.058 0.000 2.185 39 K HA 0.349 4.665 4.320 -0.007 0.000 0.271 39 K C -2.423 174.169 176.600 -0.014 0.000 1.013 39 K CA -1.700 54.567 56.287 -0.033 0.000 0.943 39 K CB 0.588 33.075 32.500 -0.022 0.000 0.998 39 K HN 0.373 nan 8.250 nan 0.000 0.468 40 P HA -0.008 nan 4.420 nan 0.000 0.268 40 P C 0.498 177.796 177.300 -0.002 0.000 1.204 40 P CA 0.537 63.640 63.100 0.005 0.000 0.768 40 P CB 0.704 32.413 31.700 0.015 0.000 0.842 41 G N 1.218 110.015 108.800 -0.006 0.000 2.212 41 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.266 41 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.266 41 G C 0.219 175.108 174.900 -0.019 0.000 0.978 41 G CA 0.421 45.514 45.100 -0.012 0.000 0.632 41 G HN 0.522 nan 8.290 nan 0.000 0.537 42 K N 0.452 120.840 120.400 -0.020 0.000 2.139 42 K HA 0.834 5.149 4.320 -0.007 0.000 0.243 42 K C 0.662 177.240 176.600 -0.037 0.000 0.983 42 K CA 0.211 56.483 56.287 -0.025 0.000 0.890 42 K CB 1.393 33.882 32.500 -0.019 0.000 1.090 42 K HN 0.606 nan 8.250 nan 0.000 0.445 43 A N 1.911 124.707 122.820 -0.040 0.000 2.332 43 A HA 0.448 4.763 4.320 -0.007 0.000 0.258 43 A C -2.178 175.378 177.584 -0.046 0.000 1.087 43 A CA -1.124 50.879 52.037 -0.058 0.000 0.802 43 A CB -0.505 18.464 19.000 -0.052 0.000 1.042 43 A HN 0.479 nan 8.150 nan 0.000 0.489 44 P HA 0.238 nan 4.420 nan 0.000 0.271 44 P C -0.692 176.654 177.300 0.077 0.000 1.233 44 P CA -0.065 63.029 63.100 -0.010 0.000 0.789 44 P CB 0.398 32.028 31.700 -0.116 0.000 0.951 45 K N 1.778 122.263 120.400 0.140 0.000 2.471 45 K HA 0.371 4.687 4.320 -0.007 0.000 0.252 45 K C -1.027 175.661 176.600 0.147 0.000 0.938 45 K CA -0.969 55.387 56.287 0.115 0.000 0.796 45 K CB 0.883 33.391 32.500 0.014 0.000 1.161 45 K HN 0.244 nan 8.250 nan 0.000 0.425 46 L N 5.693 126.977 121.223 0.101 0.000 2.513 46 L HA 0.071 4.407 4.340 -0.007 0.000 0.272 46 L C -0.038 176.769 176.870 -0.104 0.000 1.187 46 L CA 0.732 55.474 54.840 -0.163 0.000 0.895 46 L CB 0.341 42.328 42.059 -0.120 0.000 1.147 46 L HN 0.877 nan 8.230 nan 0.000 0.483 47 L N 5.031 126.179 121.223 -0.126 0.000 2.586 47 L HA 0.316 4.651 4.340 -0.007 0.000 0.204 47 L C -0.162 176.765 176.870 0.095 0.000 1.053 47 L CA -0.095 54.725 54.840 -0.034 0.000 0.856 47 L CB 0.272 42.289 42.059 -0.070 0.000 1.192 47 L HN 0.433 nan 8.230 nan 0.000 0.484 48 I N 0.181 120.831 120.570 0.133 0.000 2.498 48 I HA 0.282 4.448 4.170 -0.007 0.000 0.290 48 I C -0.987 175.230 176.117 0.166 0.000 1.032 48 I CA -0.641 60.778 61.300 0.198 0.000 1.073 48 I CB 1.556 39.800 38.000 0.405 0.000 1.251 48 I HN 0.022 nan 8.210 nan 0.000 0.426 49 Y N 1.958 122.303 120.300 0.074 0.000 2.524 49 Y HA 0.586 5.132 4.550 -0.006 0.000 0.344 49 Y C -0.168 175.802 175.900 0.117 0.000 1.012 49 Y CA -1.276 56.848 58.100 0.041 0.000 1.068 49 Y CB 0.970 39.412 38.460 -0.030 0.000 1.249 49 Y HN 0.579 nan 8.280 nan 0.000 0.468 50 D N 1.847 122.424 120.400 0.295 0.000 2.689 50 D HA -0.231 4.405 4.640 -0.007 0.000 0.237 50 D C 1.107 177.507 176.300 0.166 0.000 1.148 50 D CA 1.665 55.834 54.000 0.282 0.000 0.656 50 D CB -1.320 39.661 40.800 0.302 0.000 1.050 50 D HN 1.464 nan 8.370 nan 0.000 0.426 51 A N -1.242 121.680 122.820 0.170 0.000 2.079 51 A HA -0.356 3.960 4.320 -0.007 0.000 0.230 51 A C 1.625 179.365 177.584 0.260 0.000 0.537 51 A CA 2.726 54.910 52.037 0.245 0.000 1.134 51 A CB -1.756 17.428 19.000 0.307 0.000 1.423 51 A HN 1.428 nan 8.150 nan 0.000 0.706 52 S N -0.906 114.861 115.700 0.112 0.000 3.009 52 S HA 0.357 4.823 4.470 -0.007 0.000 0.254 52 S C -0.281 174.280 174.600 -0.065 0.000 1.004 52 S CA 0.167 58.404 58.200 0.061 0.000 1.119 52 S CB -0.131 63.112 63.200 0.072 0.000 1.075 52 S HN 0.648 nan 8.310 nan 0.000 0.618 53 N N 1.899 120.450 118.700 -0.249 0.000 2.408 53 N HA 0.359 5.095 4.740 -0.007 0.000 0.280 53 N C -1.074 174.233 175.510 -0.339 0.000 1.002 53 N CA -0.427 52.346 53.050 -0.462 0.000 0.907 53 N CB 1.805 39.620 38.487 -1.121 0.000 1.161 53 N HN 0.328 nan 8.380 nan 0.000 0.488 54 L N 2.021 123.184 121.223 -0.100 0.000 2.477 54 L HA 0.108 4.444 4.340 -0.007 0.000 0.272 54 L C 0.862 177.827 176.870 0.157 0.000 1.157 54 L CA -0.271 54.600 54.840 0.052 0.000 0.889 54 L CB 0.351 42.459 42.059 0.082 0.000 1.158 54 L HN 0.533 nan 8.230 nan 0.000 0.473 55 A N 3.240 126.194 122.820 0.222 0.000 2.462 55 A HA 0.301 4.616 4.320 -0.007 0.000 0.243 55 A C 0.631 178.311 177.584 0.161 0.000 1.076 55 A CA -0.330 51.871 52.037 0.272 0.000 0.773 55 A CB 0.097 19.203 19.000 0.176 0.000 1.010 55 A HN 0.771 nan 8.150 nan 0.000 0.493 56 T N 0.167 114.800 114.554 0.132 0.000 2.934 56 T HA 0.413 4.759 4.350 -0.007 0.000 0.306 56 T C 1.340 176.081 174.700 0.070 0.000 1.042 56 T CA 0.413 62.566 62.100 0.089 0.000 1.145 56 T CB 0.657 69.562 68.868 0.061 0.000 0.982 56 T HN 2.402 nan 8.240 nan 0.000 0.544 57 G N 1.527 110.368 108.800 0.069 0.000 2.184 57 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.264 57 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.264 57 G C 0.133 175.081 174.900 0.081 0.000 0.975 57 G CA -0.033 45.105 45.100 0.064 0.000 0.642 57 G HN 1.055 nan 8.290 nan 0.000 0.536 58 V N 2.384 122.357 119.914 0.098 0.000 2.530 58 V HA 0.411 4.527 4.120 -0.007 0.000 0.282 58 V C -1.153 175.063 176.094 0.203 0.000 1.048 58 V CA -1.259 61.119 62.300 0.129 0.000 0.997 58 V CB 1.253 33.133 31.823 0.095 0.000 0.987 58 V HN 0.144 nan 8.190 nan 0.000 0.477 59 P HA 0.024 nan 4.420 nan 0.000 0.267 59 P C 0.888 178.322 177.300 0.223 0.000 1.200 59 P CA 0.202 63.450 63.100 0.247 0.000 0.772 59 P CB 0.531 32.396 31.700 0.274 0.000 0.855 60 S N 2.126 117.877 115.700 0.086 0.000 2.469 60 S HA -0.159 4.307 4.470 -0.007 0.000 0.238 60 S C 1.577 176.145 174.600 -0.053 0.000 0.998 60 S CA 0.968 59.186 58.200 0.030 0.000 0.957 60 S CB -0.496 62.706 63.200 0.003 0.000 0.764 60 S HN 0.458 nan 8.310 nan 0.000 0.514 61 R N -0.646 119.755 120.500 -0.164 0.000 2.237 61 R HA 0.038 4.374 4.340 -0.007 0.000 0.219 61 R C -0.305 175.714 176.300 -0.469 0.000 1.080 61 R CA 0.478 56.364 56.100 -0.357 0.000 0.995 61 R CB -0.536 29.472 30.300 -0.486 0.000 0.875 61 R HN 0.340 nan 8.270 nan 0.000 0.462 62 F N 2.079 121.976 119.950 -0.088 0.000 2.410 62 F HA 0.322 4.844 4.527 -0.008 0.000 0.348 62 F C 0.577 176.281 175.800 -0.160 0.000 1.106 62 F CA -0.301 57.612 58.000 -0.145 0.000 1.163 62 F CB 1.566 40.604 39.000 0.063 0.000 1.129 62 F HN 0.097 nan 8.300 nan 0.000 0.516 63 S N 1.093 116.706 115.700 -0.144 0.000 2.596 63 S HA 0.931 5.397 4.470 -0.007 0.000 0.270 63 S C -0.801 173.695 174.600 -0.173 0.000 1.155 63 S CA -0.730 57.405 58.200 -0.107 0.000 0.827 63 S CB 1.705 64.835 63.200 -0.117 0.000 1.130 63 S HN 0.980 nan 8.310 nan 0.000 0.467 64 G N -0.021 108.766 108.800 -0.021 0.000 2.619 64 G HA2 0.732 4.688 3.960 -0.007 0.000 0.296 64 G HA3 0.732 4.688 3.960 -0.007 0.000 0.296 64 G C -1.294 173.677 174.900 0.118 0.000 1.334 64 G CA -0.751 44.384 45.100 0.058 0.000 0.934 64 G HN 0.909 nan 8.290 nan 0.000 0.476 65 S N -1.769 114.054 115.700 0.205 0.000 2.607 65 S HA 0.969 5.435 4.470 -0.007 0.000 0.273 65 S C -0.080 174.705 174.600 0.307 0.000 1.148 65 S CA 0.144 58.457 58.200 0.189 0.000 0.833 65 S CB 2.016 65.263 63.200 0.078 0.000 1.130 65 S HN 2.263 nan 8.310 nan 0.000 0.470 66 G N 0.429 109.333 108.800 0.173 0.000 2.362 66 G HA2 0.299 4.254 3.960 -0.007 0.000 0.656 66 G HA3 0.299 4.254 3.960 -0.007 0.000 0.656 66 G C -0.205 174.647 174.900 -0.080 0.000 1.376 66 G CA 0.077 45.131 45.100 -0.077 0.000 0.971 66 G HN 0.644 nan 8.290 nan 0.000 0.636 67 S N -0.747 114.721 115.700 -0.386 0.000 3.526 67 S HA 0.413 4.878 4.470 -0.007 0.000 0.222 67 S C 2.054 176.563 174.600 -0.152 0.000 1.001 67 S CA 1.420 59.549 58.200 -0.118 0.000 0.831 67 S CB 0.045 63.208 63.200 -0.061 0.000 0.941 67 S HN 1.551 nan 8.310 nan 0.000 0.585 68 G N 1.480 110.118 108.800 -0.269 0.000 2.508 68 G HA2 0.072 4.028 3.960 -0.007 0.000 0.212 68 G HA3 0.072 4.028 3.960 -0.007 0.000 0.212 68 G C 1.302 176.166 174.900 -0.061 0.000 1.206 68 G CA 1.615 46.648 45.100 -0.111 0.000 0.822 68 G HN 0.590 nan 8.290 nan 0.000 0.550 69 T N -3.540 110.890 114.554 -0.206 0.000 2.993 69 T HA 0.246 4.591 4.350 -0.007 0.000 0.260 69 T C -0.121 174.508 174.700 -0.117 0.000 0.939 69 T CA -0.128 61.955 62.100 -0.028 0.000 0.886 69 T CB 0.790 69.645 68.868 -0.021 0.000 1.209 69 T HN 0.019 nan 8.240 nan 0.000 0.518 70 D N 1.035 121.157 120.400 -0.464 0.000 2.344 70 D HA 0.598 5.234 4.640 -0.007 0.000 0.239 70 D C -1.410 174.520 176.300 -0.618 0.000 1.064 70 D CA -0.187 53.622 54.000 -0.317 0.000 0.829 70 D CB 1.483 42.178 40.800 -0.175 0.000 1.129 70 D HN 0.240 nan 8.370 nan 0.000 0.506 71 F N 0.110 120.157 119.950 0.161 0.000 2.588 71 F HA 0.405 4.926 4.527 -0.010 0.000 0.310 71 F C 0.292 176.296 175.800 0.340 0.000 1.082 71 F CA -0.646 57.511 58.000 0.262 0.000 0.929 71 F CB 2.339 41.536 39.000 0.328 0.000 1.254 71 F HN -0.079 nan 8.300 nan 0.000 0.455 72 T N 1.887 116.724 114.554 0.472 0.000 2.886 72 T HA 0.474 4.820 4.350 -0.007 0.000 0.292 72 T C -1.683 173.027 174.700 0.017 0.000 1.012 72 T CA -0.533 61.699 62.100 0.219 0.000 0.982 72 T CB 1.615 70.528 68.868 0.074 0.000 1.018 72 T HN 0.406 nan 8.240 nan 0.000 0.451 73 F N 2.439 122.062 119.950 -0.546 0.000 2.458 73 F HA 0.677 5.203 4.527 -0.001 0.000 0.336 73 F C -0.560 174.963 175.800 -0.462 0.000 1.114 73 F CA -0.288 57.185 58.000 -0.879 0.000 0.987 73 F CB 1.598 39.471 39.000 -1.877 0.000 1.130 73 F HN 0.512 nan 8.300 nan 0.000 0.458 74 T N 7.353 121.208 114.554 -1.165 0.000 2.928 74 T HA 0.507 4.853 4.350 -0.007 0.000 0.296 74 T C -0.503 173.680 174.700 -0.862 0.000 1.000 74 T CA -0.453 61.172 62.100 -0.791 0.000 0.989 74 T CB 1.223 69.835 68.868 -0.426 0.000 1.005 74 T HN 0.436 nan 8.240 nan 0.000 0.442 75 I N 3.074 123.259 120.570 -0.641 0.000 2.307 75 I HA 0.184 4.350 4.170 -0.007 0.000 0.289 75 I C 1.771 177.661 176.117 -0.379 0.000 1.021 75 I CA -0.580 60.403 61.300 -0.530 0.000 1.224 75 I CB 1.447 39.207 38.000 -0.400 0.000 1.376 75 I HN 0.812 nan 8.210 nan 0.000 0.470 76 S N 4.091 119.578 115.700 -0.356 0.000 2.370 76 S HA -0.102 4.364 4.470 -0.007 0.000 0.226 76 S C 0.792 175.273 174.600 -0.198 0.000 1.033 76 S CA 0.910 58.964 58.200 -0.244 0.000 1.011 76 S CB -0.154 62.921 63.200 -0.208 0.000 0.852 76 S HN 0.729 nan 8.310 nan 0.000 0.457 77 S N 0.614 116.186 115.700 -0.213 0.000 2.689 77 S HA 0.582 5.048 4.470 -0.007 0.000 0.274 77 S C -1.009 173.492 174.600 -0.165 0.000 1.176 77 S CA -0.956 57.148 58.200 -0.159 0.000 1.014 77 S CB 1.058 64.186 63.200 -0.120 0.000 1.071 77 S HN 0.423 nan 8.310 nan 0.000 0.478 78 L N 3.141 124.284 121.223 -0.132 0.000 2.499 78 L HA 0.291 4.627 4.340 -0.007 0.000 0.273 78 L C 0.085 176.915 176.870 -0.066 0.000 1.195 78 L CA 1.120 55.902 54.840 -0.097 0.000 0.882 78 L CB 0.361 42.385 42.059 -0.059 0.000 1.133 78 L HN 0.810 nan 8.230 nan 0.000 0.483 79 Q N 5.763 125.539 119.800 -0.040 0.000 2.297 79 Q HA 0.352 4.687 4.340 -0.007 0.000 0.268 79 Q C -1.818 174.191 176.000 0.015 0.000 1.045 79 Q CA -1.746 54.048 55.803 -0.015 0.000 0.861 79 Q CB 1.446 30.178 28.738 -0.009 0.000 1.344 79 Q HN 0.448 nan 8.270 nan 0.000 0.452 80 P HA -0.229 nan 4.420 nan 0.000 0.218 80 P C 0.816 178.131 177.300 0.026 0.000 1.148 80 P CA 1.298 64.398 63.100 -0.001 0.000 0.822 80 P CB 0.213 31.901 31.700 -0.020 0.000 0.784 81 E N -0.575 119.653 120.200 0.046 0.000 2.418 81 E HA -0.144 4.202 4.350 -0.007 0.000 0.197 81 E C 0.534 177.207 176.600 0.122 0.000 1.026 81 E CA 0.909 57.349 56.400 0.067 0.000 0.862 81 E CB -0.911 28.830 29.700 0.067 0.000 0.799 81 E HN 0.230 nan 8.360 nan 0.000 0.518 82 D N 1.228 121.728 120.400 0.167 0.000 2.378 82 D HA 0.010 4.646 4.640 -0.007 0.000 0.227 82 D C 0.474 176.956 176.300 0.302 0.000 1.012 82 D CA 0.076 54.255 54.000 0.299 0.000 0.905 82 D CB -0.249 40.734 40.800 0.306 0.000 0.895 82 D HN 0.184 nan 8.370 nan 0.000 0.532 83 L N 0.768 122.095 121.223 0.173 0.000 2.534 83 L HA 0.315 4.651 4.340 -0.007 0.000 0.271 83 L C -0.141 176.801 176.870 0.121 0.000 1.178 83 L CA 0.307 55.234 54.840 0.146 0.000 0.907 83 L CB 0.005 42.100 42.059 0.060 0.000 1.164 83 L HN 0.009 nan 8.230 nan 0.000 0.482 84 A N 2.821 125.731 122.820 0.151 0.000 2.522 84 A HA 0.590 4.906 4.320 -0.007 0.000 0.291 84 A C -0.612 176.964 177.584 -0.013 0.000 1.039 84 A CA -0.568 51.452 52.037 -0.029 0.000 0.643 84 A CB 0.610 19.436 19.000 -0.290 0.000 1.310 84 A HN 0.503 nan 8.150 nan 0.000 0.436 85 T N 1.153 115.630 114.554 -0.129 0.000 2.845 85 T HA 0.598 4.944 4.350 -0.007 0.000 0.288 85 T C -1.141 173.325 174.700 -0.389 0.000 0.980 85 T CA 0.472 62.477 62.100 -0.158 0.000 1.071 85 T CB 0.172 68.953 68.868 -0.144 0.000 0.941 85 T HN 0.351 nan 8.240 nan 0.000 0.487 86 Y N 1.555 121.685 120.300 -0.283 0.000 2.364 86 Y HA 0.535 5.080 4.550 -0.009 0.000 0.340 86 Y C -0.617 175.129 175.900 -0.257 0.000 0.975 86 Y CA -0.960 57.039 58.100 -0.169 0.000 1.089 86 Y CB 1.355 39.760 38.460 -0.092 0.000 1.192 86 Y HN 0.589 nan 8.280 nan 0.000 0.454 87 Y N 1.654 122.134 120.300 0.300 0.000 2.462 87 Y HA 0.530 5.075 4.550 -0.008 0.000 0.346 87 Y C -0.004 176.045 175.900 0.248 0.000 0.976 87 Y CA -1.463 56.802 58.100 0.275 0.000 1.044 87 Y CB 1.441 40.029 38.460 0.213 0.000 1.230 87 Y HN 0.747 nan 8.280 nan 0.000 0.455 88 c N 1.915 120.576 118.600 0.102 0.000 2.364 88 c HA 0.778 5.343 4.570 -0.007 0.000 0.356 88 c C -0.555 173.445 174.090 -0.150 0.000 1.201 88 c CA -0.546 55.479 56.329 -0.507 0.000 2.227 88 c CB 1.269 43.073 42.510 -1.178 0.000 2.387 88 c HN 0.904 nan 8.230 nan 0.000 0.546 89 Q N 1.678 121.315 119.800 -0.273 0.000 2.263 89 Q HA 0.285 4.621 4.340 -0.007 0.000 0.266 89 Q C -1.464 174.369 176.000 -0.277 0.000 1.002 89 Q CA -0.144 55.455 55.803 -0.340 0.000 0.790 89 Q CB 1.315 29.787 28.738 -0.443 0.000 1.272 89 Q HN 1.059 nan 8.270 nan 0.000 0.435 90 H N 3.870 122.738 119.070 -0.336 0.000 2.525 90 H HA 0.418 4.969 4.556 -0.008 0.000 0.339 90 H C -1.621 173.596 175.328 -0.184 0.000 1.109 90 H CA 0.083 55.954 56.048 -0.294 0.000 1.352 90 H CB 0.502 30.117 29.762 -0.246 0.000 1.461 90 H HN 0.527 nan 8.280 nan 0.000 0.533 91 Y N 1.370 121.117 120.300 -0.921 0.000 2.499 91 Y HA 0.555 5.100 4.550 -0.009 0.000 0.347 91 Y C -1.288 174.188 175.900 -0.706 0.000 0.987 91 Y CA -1.464 56.193 58.100 -0.738 0.000 1.044 91 Y CB 1.401 39.618 38.460 -0.404 0.000 1.245 91 Y HN 0.703 nan 8.280 nan 0.000 0.461 92 D N 0.706 120.955 120.400 -0.251 0.000 2.671 92 D HA 0.281 4.917 4.640 -0.007 0.000 0.232 92 D C -0.273 176.040 176.300 0.022 0.000 1.114 92 D CA -0.488 53.489 54.000 -0.038 0.000 0.858 92 D CB 1.720 42.553 40.800 0.055 0.000 1.544 92 D HN 0.673 nan 8.370 nan 0.000 0.471 93 D N 2.152 122.580 120.400 0.047 0.000 2.371 93 D HA -0.069 4.567 4.640 -0.007 0.000 0.221 93 D C 1.816 178.126 176.300 0.016 0.000 0.986 93 D CA 0.189 54.202 54.000 0.022 0.000 0.899 93 D CB 0.332 41.149 40.800 0.028 0.000 0.902 93 D HN 0.299 nan 8.370 nan 0.000 0.530 94 L N 0.496 121.735 121.223 0.026 0.000 1.955 94 L HA -0.101 4.235 4.340 -0.007 0.000 0.213 94 L C 0.335 177.211 176.870 0.009 0.000 1.072 94 L CA 1.736 56.589 54.840 0.022 0.000 0.755 94 L CB 0.228 42.306 42.059 0.031 0.000 0.888 94 L HN -0.147 nan 8.230 nan 0.000 0.432 95 R N -0.242 120.259 120.500 0.001 0.000 2.647 95 R HA 0.401 4.736 4.340 -0.007 0.000 0.260 95 R C -1.714 174.558 176.300 -0.048 0.000 1.154 95 R CA -0.532 55.576 56.100 0.013 0.000 1.029 95 R CB 1.393 31.741 30.300 0.080 0.000 1.262 95 R HN -0.018 nan 8.270 nan 0.000 0.437 96 I N 2.106 122.649 120.570 -0.044 0.000 2.498 96 I HA 0.461 4.627 4.170 -0.007 0.000 0.290 96 I C -0.147 175.918 176.117 -0.086 0.000 1.032 96 I CA -0.535 60.688 61.300 -0.129 0.000 1.073 96 I CB 2.136 40.051 38.000 -0.143 0.000 1.251 96 I HN 0.421 nan 8.210 nan 0.000 0.426 97 T N 6.032 120.501 114.554 -0.142 0.000 3.011 97 T HA 0.545 4.891 4.350 -0.007 0.000 0.303 97 T C -0.575 174.024 174.700 -0.169 0.000 0.997 97 T CA -0.360 61.713 62.100 -0.046 0.000 1.007 97 T CB 0.924 69.836 68.868 0.073 0.000 1.017 97 T HN 0.081 nan 8.240 nan 0.000 0.443 98 F N 1.635 121.577 119.950 -0.014 0.000 2.385 98 F HA 0.605 5.127 4.527 -0.008 0.000 0.336 98 F C 1.432 177.249 175.800 0.028 0.000 1.100 98 F CA -0.349 57.637 58.000 -0.024 0.000 1.116 98 F CB 0.955 39.891 39.000 -0.107 0.000 1.166 98 F HN 0.706 nan 8.300 nan 0.000 0.511 99 G N 1.243 110.191 108.800 0.246 0.000 2.667 99 G HA2 0.067 4.023 3.960 -0.007 0.000 0.250 99 G HA3 0.067 4.023 3.960 -0.007 0.000 0.250 99 G C 0.425 175.509 174.900 0.306 0.000 1.212 99 G CA -0.415 44.812 45.100 0.213 0.000 0.874 99 G HN 0.760 nan 8.290 nan 0.000 0.561 100 Q N -0.186 119.748 119.800 0.224 0.000 2.291 100 Q HA 0.156 4.492 4.340 -0.007 0.000 0.205 100 Q C 1.298 177.441 176.000 0.238 0.000 0.970 100 Q CA 0.905 56.839 55.803 0.218 0.000 0.876 100 Q CB -0.018 28.802 28.738 0.137 0.000 0.935 100 Q HN 1.032 nan 8.270 nan 0.000 0.455 101 G N 0.166 109.043 108.800 0.128 0.000 2.650 101 G HA2 -0.149 3.806 3.960 -0.007 0.000 0.686 101 G HA3 -0.149 3.806 3.960 -0.007 0.000 0.686 101 G C -0.730 174.118 174.900 -0.085 0.000 1.205 101 G CA -0.681 44.267 45.100 -0.254 0.000 0.781 101 G HN 0.013 nan 8.290 nan 0.000 0.648 102 T N 2.540 117.044 114.554 -0.082 0.000 2.815 102 T HA 0.567 4.913 4.350 -0.007 0.000 0.289 102 T C 0.620 175.352 174.700 0.053 0.000 1.000 102 T CA -0.629 61.494 62.100 0.039 0.000 0.958 102 T CB 0.893 69.827 68.868 0.110 0.000 0.944 102 T HN 0.662 nan 8.240 nan 0.000 0.442 103 R N 2.130 122.661 120.500 0.051 0.000 2.441 103 R HA 0.495 4.830 4.340 -0.007 0.000 0.284 103 R C -0.816 175.555 176.300 0.119 0.000 1.070 103 R CA -0.817 55.330 56.100 0.078 0.000 1.047 103 R CB 0.571 30.910 30.300 0.066 0.000 1.016 103 R HN 0.289 nan 8.270 nan 0.000 0.477 104 L N 2.243 123.556 121.223 0.150 0.000 2.307 104 L HA 0.282 4.617 4.340 -0.007 0.000 0.284 104 L C -0.294 176.657 176.870 0.136 0.000 1.023 104 L CA 0.120 55.049 54.840 0.147 0.000 0.810 104 L CB 1.697 43.872 42.059 0.193 0.000 1.231 104 L HN 0.557 nan 8.230 nan 0.000 0.423 105 E N 4.172 124.452 120.200 0.134 0.000 2.186 105 E HA 0.408 4.754 4.350 -0.007 0.000 0.255 105 E C -0.807 175.882 176.600 0.149 0.000 0.881 105 E CA -0.286 56.217 56.400 0.171 0.000 0.752 105 E CB 1.433 31.250 29.700 0.195 0.000 1.176 105 E HN 0.431 nan 8.360 nan 0.000 0.421 106 I N 3.254 123.892 120.570 0.113 0.000 2.533 106 I HA 0.039 4.205 4.170 -0.007 0.000 0.284 106 I C 0.515 176.633 176.117 0.002 0.000 1.109 106 I CA 0.126 61.446 61.300 0.034 0.000 1.412 106 I CB 0.386 38.370 38.000 -0.026 0.000 1.396 106 I HN 0.242 nan 8.210 nan 0.000 0.543 107 K N 7.361 127.750 120.400 -0.017 0.000 2.234 107 K HA 0.457 4.773 4.320 -0.007 0.000 0.282 107 K C -0.295 176.151 176.600 -0.257 0.000 1.039 107 K CA -0.456 55.793 56.287 -0.063 0.000 0.928 107 K CB 1.154 33.681 32.500 0.045 0.000 1.039 107 K HN 0.622 nan 8.250 nan 0.000 0.470 108 R N -0.161 120.004 120.500 -0.558 0.000 2.810 108 R HA 0.315 4.650 4.340 -0.007 0.000 0.266 108 R C -0.777 175.371 176.300 -0.253 0.000 1.061 108 R CA -0.929 54.918 56.100 -0.423 0.000 0.943 108 R CB 0.842 30.852 30.300 -0.483 0.000 1.237 108 R HN 0.339 nan 8.270 nan 0.000 0.459 109 T N 0.660 115.155 114.554 -0.097 0.000 2.930 109 T HA 0.201 4.547 4.350 -0.007 0.000 0.306 109 T C 0.256 175.043 174.700 0.146 0.000 1.045 109 T CA -0.451 61.670 62.100 0.035 0.000 1.134 109 T CB 0.437 69.321 68.868 0.027 0.000 0.961 109 T HN 0.355 nan 8.240 nan 0.000 0.545 110 V N 4.056 124.097 119.914 0.213 0.000 2.720 110 V HA 0.406 4.522 4.120 -0.007 0.000 0.307 110 V C 0.752 176.989 176.094 0.238 0.000 1.071 110 V CA 0.315 62.783 62.300 0.280 0.000 1.199 110 V CB -0.008 31.925 31.823 0.182 0.000 0.900 110 V HN 1.086 nan 8.190 nan 0.000 0.494 111 A N 4.282 127.294 122.820 0.320 0.000 2.408 111 A HA 0.821 5.137 4.320 -0.007 0.000 0.295 111 A C -0.107 177.653 177.584 0.294 0.000 1.040 111 A CA -0.185 52.002 52.037 0.250 0.000 0.707 111 A CB 1.372 20.497 19.000 0.207 0.000 1.235 111 A HN 1.435 nan 8.150 nan 0.000 0.418 112 A N 4.000 126.946 122.820 0.210 0.000 2.440 112 A HA 0.664 4.980 4.320 -0.007 0.000 0.251 112 A C -2.184 175.454 177.584 0.089 0.000 1.089 112 A CA -1.078 51.065 52.037 0.177 0.000 0.779 112 A CB -0.438 18.625 19.000 0.106 0.000 1.022 112 A HN 0.586 nan 8.150 nan 0.000 0.492 113 P HA 0.190 nan 4.420 nan 0.000 0.275 113 P C -0.434 176.819 177.300 -0.079 0.000 1.228 113 P CA -0.181 62.907 63.100 -0.021 0.000 0.786 113 P CB 0.797 32.358 31.700 -0.232 0.000 0.927 114 S N 0.754 116.406 115.700 -0.081 0.000 2.523 114 S HA 0.296 4.762 4.470 -0.007 0.000 0.275 114 S C 0.154 174.429 174.600 -0.543 0.000 1.281 114 S CA -0.517 57.496 58.200 -0.311 0.000 1.050 114 S CB 0.286 63.352 63.200 -0.223 0.000 0.937 114 S HN 0.191 nan 8.310 nan 0.000 0.492 115 V N 4.772 124.281 119.914 -0.675 0.000 2.417 115 V HA 0.597 4.712 4.120 -0.007 0.000 0.291 115 V C -0.823 174.840 176.094 -0.719 0.000 1.024 115 V CA -0.580 61.400 62.300 -0.533 0.000 0.861 115 V CB 0.586 32.233 31.823 -0.293 0.000 0.985 115 V HN 0.724 nan 8.190 nan 0.000 0.436 116 F N 4.139 124.074 119.950 -0.025 0.000 2.593 116 F HA 0.745 5.268 4.527 -0.008 0.000 0.320 116 F C -0.220 175.491 175.800 -0.149 0.000 1.060 116 F CA -0.947 56.981 58.000 -0.120 0.000 0.940 116 F CB 1.997 40.939 39.000 -0.098 0.000 1.268 116 F HN 0.317 nan 8.300 nan 0.000 0.475 117 I N 1.191 121.672 120.570 -0.149 0.000 2.686 117 I HA 0.575 4.740 4.170 -0.007 0.000 0.295 117 I C -1.900 173.958 176.117 -0.432 0.000 1.114 117 I CA -0.677 60.578 61.300 -0.075 0.000 1.038 117 I CB 1.896 39.978 38.000 0.138 0.000 1.238 117 I HN 0.449 nan 8.210 nan 0.000 0.420 118 F N 7.514 127.527 119.950 0.106 0.000 2.539 118 F HA 0.496 5.019 4.527 -0.007 0.000 0.328 118 F C -2.222 173.467 175.800 -0.186 0.000 1.148 118 F CA -1.961 56.009 58.000 -0.050 0.000 0.940 118 F CB 1.461 40.456 39.000 -0.007 0.000 1.194 118 F HN 0.194 nan 8.300 nan 0.000 0.438 119 P HA 0.194 nan 4.420 nan 0.000 0.272 119 P C -2.625 174.559 177.300 -0.193 0.000 1.230 119 P CA -1.362 61.380 63.100 -0.596 0.000 0.788 119 P CB 0.219 31.357 31.700 -0.937 0.000 0.949 120 P HA -0.017 nan 4.420 nan 0.000 0.267 120 P C 0.175 177.394 177.300 -0.134 0.000 1.201 120 P CA 0.406 63.385 63.100 -0.202 0.000 0.775 120 P CB 0.041 31.497 31.700 -0.406 0.000 0.854 121 S N 0.526 116.162 115.700 -0.108 0.000 2.584 121 S HA 0.158 4.623 4.470 -0.007 0.000 0.273 121 S C 0.814 175.374 174.600 -0.066 0.000 1.311 121 S CA -0.550 57.607 58.200 -0.072 0.000 1.034 121 S CB 0.684 63.846 63.200 -0.063 0.000 0.939 121 S HN 0.345 nan 8.310 nan 0.000 0.513 122 D N 1.870 122.247 120.400 -0.038 0.000 2.149 122 D HA -0.131 4.504 4.640 -0.007 0.000 0.198 122 D C 1.634 177.917 176.300 -0.029 0.000 0.990 122 D CA 1.677 55.664 54.000 -0.023 0.000 0.839 122 D CB -0.185 40.611 40.800 -0.006 0.000 0.948 122 D HN 0.774 nan 8.370 nan 0.000 0.460 123 E N 0.677 120.857 120.200 -0.033 0.000 2.077 123 E HA -0.183 4.162 4.350 -0.007 0.000 0.193 123 E C 2.039 178.613 176.600 -0.043 0.000 0.989 123 E CA 0.818 57.198 56.400 -0.033 0.000 0.800 123 E CB -0.210 29.470 29.700 -0.034 0.000 0.746 123 E HN 0.335 nan 8.360 nan 0.000 0.452 124 Q N 0.063 119.827 119.800 -0.059 0.000 2.119 124 Q HA -0.146 4.190 4.340 -0.007 0.000 0.201 124 Q C 1.883 177.838 176.000 -0.076 0.000 0.972 124 Q CA 0.768 56.528 55.803 -0.072 0.000 0.847 124 Q CB 0.057 28.739 28.738 -0.094 0.000 0.903 124 Q HN 0.221 nan 8.270 nan 0.000 0.433 125 L N 1.266 122.439 121.223 -0.082 0.000 2.079 125 L HA -0.185 4.151 4.340 -0.007 0.000 0.210 125 L C 2.143 178.992 176.870 -0.035 0.000 1.081 125 L CA 1.766 56.563 54.840 -0.071 0.000 0.752 125 L CB -0.904 41.119 42.059 -0.059 0.000 0.896 125 L HN 0.236 nan 8.230 nan 0.000 0.433 126 K N -0.339 120.046 120.400 -0.026 0.000 2.160 126 K HA -0.174 4.141 4.320 -0.007 0.000 0.206 126 K C 1.932 178.522 176.600 -0.017 0.000 1.047 126 K CA 1.717 57.995 56.287 -0.015 0.000 0.930 126 K CB -0.104 32.388 32.500 -0.014 0.000 0.720 126 K HN 0.435 nan 8.250 nan 0.000 0.450 127 S N -0.948 114.737 115.700 -0.025 0.000 2.603 127 S HA 0.088 4.554 4.470 -0.007 0.000 0.220 127 S C 1.184 175.770 174.600 -0.023 0.000 0.967 127 S CA 0.459 58.645 58.200 -0.024 0.000 0.920 127 S CB 0.416 63.599 63.200 -0.028 0.000 0.773 127 S HN 0.435 nan 8.310 nan 0.000 0.529 128 G N 0.659 109.445 108.800 -0.024 0.000 2.131 128 G HA2 -0.162 3.793 3.960 -0.007 0.000 0.223 128 G HA3 -0.162 3.793 3.960 -0.007 0.000 0.223 128 G C 0.062 174.947 174.900 -0.026 0.000 0.990 128 G CA 0.082 45.172 45.100 -0.017 0.000 0.671 128 G HN 1.351 nan 8.290 nan 0.000 0.521 129 T N -2.615 111.908 114.554 -0.051 0.000 2.909 129 T HA 0.869 5.215 4.350 -0.007 0.000 0.299 129 T C -0.432 174.189 174.700 -0.132 0.000 1.073 129 T CA 0.143 62.201 62.100 -0.071 0.000 0.999 129 T CB 2.371 71.203 68.868 -0.061 0.000 1.098 129 T HN 1.783 nan 8.240 nan 0.000 0.477 130 A N 1.683 124.398 122.820 -0.176 0.000 2.304 130 A HA 0.752 5.068 4.320 -0.007 0.000 0.314 130 A C -0.138 177.288 177.584 -0.264 0.000 1.187 130 A CA -0.792 51.048 52.037 -0.327 0.000 0.810 130 A CB 1.067 19.695 19.000 -0.620 0.000 1.183 130 A HN 0.780 nan 8.150 nan 0.000 0.487 131 S N 1.312 116.869 115.700 -0.239 0.000 2.530 131 S HA 0.541 5.007 4.470 -0.007 0.000 0.322 131 S C -0.346 174.169 174.600 -0.141 0.000 1.085 131 S CA -0.469 57.627 58.200 -0.172 0.000 1.096 131 S CB 1.243 64.373 63.200 -0.116 0.000 0.988 131 S HN 0.602 nan 8.310 nan 0.000 0.466 132 V N 3.751 123.588 119.914 -0.128 0.000 2.435 132 V HA 0.562 4.677 4.120 -0.007 0.000 0.290 132 V C -0.262 175.925 176.094 0.155 0.000 1.030 132 V CA -0.723 61.598 62.300 0.035 0.000 0.881 132 V CB 1.553 33.426 31.823 0.084 0.000 0.983 132 V HN 0.620 nan 8.190 nan 0.000 0.445 133 V N 3.600 123.727 119.914 0.354 0.000 2.448 133 V HA 0.377 4.493 4.120 -0.007 0.000 0.295 133 V C -0.227 176.228 176.094 0.602 0.000 1.025 133 V CA -0.481 62.085 62.300 0.443 0.000 0.859 133 V CB 1.790 33.781 31.823 0.280 0.000 0.988 133 V HN 1.043 nan 8.190 nan 0.000 0.431 134 c N 7.186 126.141 118.600 0.591 0.000 2.281 134 c HA 0.762 5.327 4.570 -0.007 0.000 0.325 134 c C -0.436 173.824 174.090 0.283 0.000 1.282 134 c CA -0.578 55.943 56.329 0.320 0.000 1.640 134 c CB 0.078 42.559 42.510 -0.048 0.000 2.288 134 c HN 0.825 nan 8.230 nan 0.000 0.507 135 L N 7.123 128.535 121.223 0.316 0.000 2.287 135 L HA 0.720 5.056 4.340 -0.007 0.000 0.287 135 L C -1.071 175.942 176.870 0.238 0.000 1.022 135 L CA -0.070 54.980 54.840 0.350 0.000 0.814 135 L CB 1.209 43.609 42.059 0.569 0.000 1.217 135 L HN 0.597 nan 8.230 nan 0.000 0.420 136 L N 5.498 126.843 121.223 0.203 0.000 2.280 136 L HA 0.528 4.864 4.340 -0.007 0.000 0.287 136 L C -0.362 176.710 176.870 0.337 0.000 1.023 136 L CA -0.089 54.840 54.840 0.147 0.000 0.819 136 L CB 1.125 43.178 42.059 -0.011 0.000 1.212 136 L HN 0.554 nan 8.230 nan 0.000 0.420 137 N N 2.171 121.048 118.700 0.295 0.000 2.399 137 N HA 0.374 5.109 4.740 -0.007 0.000 0.295 137 N C -0.683 174.997 175.510 0.283 0.000 1.048 137 N CA -0.667 52.569 53.050 0.311 0.000 0.886 137 N CB 0.925 39.629 38.487 0.362 0.000 1.185 137 N HN 0.430 nan 8.380 nan 0.000 0.487 138 N N 0.496 119.301 118.700 0.175 0.000 2.614 138 N HA -0.219 4.516 4.740 -0.007 0.000 0.276 138 N C -1.502 174.108 175.510 0.167 0.000 1.119 138 N CA 0.771 53.878 53.050 0.094 0.000 0.742 138 N CB -1.440 37.106 38.487 0.097 0.000 0.900 138 N HN 0.468 nan 8.380 nan 0.000 0.549 139 F N -1.425 118.572 119.950 0.078 0.000 2.588 139 F HA 0.830 5.353 4.527 -0.006 0.000 0.314 139 F C -0.696 175.244 175.800 0.234 0.000 1.069 139 F CA -1.451 56.573 58.000 0.039 0.000 0.931 139 F CB 1.539 40.385 39.000 -0.257 0.000 1.260 139 F HN 0.063 nan 8.300 nan 0.000 0.465 140 Y N 2.842 123.351 120.300 0.350 0.000 2.479 140 Y HA 0.580 5.127 4.550 -0.006 0.000 0.338 140 Y C -2.866 173.306 175.900 0.453 0.000 1.055 140 Y CA -2.228 56.092 58.100 0.367 0.000 1.023 140 Y CB 2.672 41.269 38.460 0.229 0.000 1.287 140 Y HN 0.533 nan 8.280 nan 0.000 0.447 141 P HA 0.155 nan 4.420 nan 0.000 0.277 141 P C -0.088 177.119 177.300 -0.156 0.000 1.276 141 P CA -0.053 62.547 63.100 -0.832 0.000 0.788 141 P CB 0.793 32.148 31.700 -0.575 0.000 1.114 142 R N -0.674 119.569 120.500 -0.428 0.000 2.148 142 R HA -0.015 4.321 4.340 -0.007 0.000 0.223 142 R C 0.092 176.417 176.300 0.040 0.000 1.088 142 R CA 0.828 56.671 56.100 -0.429 0.000 0.985 142 R CB -0.766 28.912 30.300 -1.036 0.000 0.880 142 R HN 0.282 nan 8.270 nan 0.000 0.451 143 E N 1.120 121.317 120.200 -0.005 0.000 2.415 143 E HA 0.336 4.682 4.350 -0.007 0.000 0.263 143 E C -0.795 175.872 176.600 0.111 0.000 0.995 143 E CA 0.852 57.269 56.400 0.028 0.000 0.915 143 E CB 1.307 30.993 29.700 -0.023 0.000 0.951 143 E HN 0.492 nan 8.360 nan 0.000 0.449 144 A N 3.278 126.114 122.820 0.027 0.000 2.594 144 A HA 0.577 4.893 4.320 -0.007 0.000 0.296 144 A C -1.284 176.264 177.584 -0.060 0.000 1.056 144 A CA -0.857 51.149 52.037 -0.051 0.000 0.693 144 A CB 1.416 20.226 19.000 -0.318 0.000 1.278 144 A HN 0.419 nan 8.150 nan 0.000 0.408 145 K N 1.255 121.609 120.400 -0.076 0.000 2.345 145 K HA 0.688 5.004 4.320 -0.007 0.000 0.255 145 K C -1.669 174.873 176.600 -0.098 0.000 0.934 145 K CA -0.480 55.770 56.287 -0.062 0.000 0.801 145 K CB 2.000 34.473 32.500 -0.045 0.000 1.137 145 K HN 0.504 nan 8.250 nan 0.000 0.424 146 V N 3.855 123.720 119.914 -0.083 0.000 2.384 146 V HA 0.255 4.371 4.120 -0.007 0.000 0.287 146 V C -0.690 175.322 176.094 -0.136 0.000 1.020 146 V CA -0.671 61.537 62.300 -0.153 0.000 0.850 146 V CB 1.457 33.196 31.823 -0.141 0.000 0.987 146 V HN 0.724 nan 8.190 nan 0.000 0.436 147 Q N 3.809 123.482 119.800 -0.212 0.000 2.348 147 Q HA 0.410 4.745 4.340 -0.007 0.000 0.265 147 Q C -1.546 174.338 176.000 -0.192 0.000 0.998 147 Q CA -0.210 55.521 55.803 -0.119 0.000 0.831 147 Q CB 1.202 29.891 28.738 -0.080 0.000 1.251 147 Q HN 0.667 nan 8.270 nan 0.000 0.456 148 W N 4.771 126.082 121.300 0.019 0.000 2.342 148 W HA 0.397 5.052 4.660 -0.007 0.000 0.310 148 W C -0.041 176.482 176.519 0.006 0.000 1.128 148 W CA -0.622 56.744 57.345 0.035 0.000 1.322 148 W CB 0.932 30.428 29.460 0.061 0.000 1.251 148 W HN 0.140 nan 8.180 nan 0.000 0.439 149 K N 3.139 123.646 120.400 0.178 0.000 2.206 149 K HA 0.496 4.812 4.320 -0.007 0.000 0.264 149 K C -0.929 175.695 176.600 0.041 0.000 0.967 149 K CA -1.003 55.325 56.287 0.067 0.000 0.844 149 K CB 2.400 34.894 32.500 -0.009 0.000 1.099 149 K HN 0.290 nan 8.250 nan 0.000 0.441 150 V N 3.866 123.743 119.914 -0.061 0.000 2.378 150 V HA 0.173 4.289 4.120 -0.007 0.000 0.288 150 V C -0.742 175.181 176.094 -0.286 0.000 1.016 150 V CA -0.242 61.909 62.300 -0.247 0.000 0.840 150 V CB 0.749 32.398 31.823 -0.289 0.000 0.994 150 V HN 0.848 nan 8.190 nan 0.000 0.431 151 D N 5.193 125.407 120.400 -0.311 0.000 2.772 151 D HA -0.218 4.417 4.640 -0.007 0.000 0.233 151 D C 1.014 177.234 176.300 -0.133 0.000 1.143 151 D CA 1.298 55.176 54.000 -0.203 0.000 0.700 151 D CB -0.981 39.729 40.800 -0.149 0.000 1.076 151 D HN 1.141 nan 8.370 nan 0.000 0.430 152 N N -2.683 115.944 118.700 -0.121 0.000 2.639 152 N HA -0.336 4.400 4.740 -0.007 0.000 0.247 152 N C 0.750 176.222 175.510 -0.065 0.000 1.113 152 N CA 1.178 54.180 53.050 -0.081 0.000 0.740 152 N CB -0.970 37.474 38.487 -0.071 0.000 1.032 152 N HN 0.538 nan 8.380 nan 0.000 0.547 153 A N -0.436 122.341 122.820 -0.071 0.000 2.026 153 A HA 0.490 4.805 4.320 -0.007 0.000 0.198 153 A C 0.662 178.218 177.584 -0.047 0.000 1.390 153 A CA 0.175 52.179 52.037 -0.055 0.000 0.915 153 A CB 0.790 19.757 19.000 -0.055 0.000 0.974 153 A HN 0.187 nan 8.150 nan 0.000 0.477 154 L N 1.252 122.440 121.223 -0.058 0.000 2.436 154 L HA 0.308 4.644 4.340 -0.007 0.000 0.268 154 L C -0.841 176.016 176.870 -0.022 0.000 0.974 154 L CA -0.874 53.942 54.840 -0.040 0.000 0.826 154 L CB 2.297 44.328 42.059 -0.047 0.000 1.291 154 L HN 0.507 nan 8.230 nan 0.000 0.406 155 Q N 1.849 121.651 119.800 0.003 0.000 2.297 155 Q HA 0.399 4.735 4.340 -0.007 0.000 0.267 155 Q C -0.548 175.478 176.000 0.044 0.000 1.006 155 Q CA -0.379 55.446 55.803 0.038 0.000 0.896 155 Q CB 1.347 30.107 28.738 0.036 0.000 1.186 155 Q HN 0.493 nan 8.270 nan 0.000 0.392 156 S N 1.283 117.030 115.700 0.079 0.000 2.671 156 S HA 0.685 5.150 4.470 -0.007 0.000 0.272 156 S C 0.392 175.029 174.600 0.063 0.000 1.174 156 S CA -0.276 57.958 58.200 0.056 0.000 1.004 156 S CB 1.162 64.392 63.200 0.050 0.000 1.077 156 S HN 0.834 nan 8.310 nan 0.000 0.553 157 G N 1.611 110.434 108.800 0.038 0.000 4.632 157 G HA2 0.305 4.261 3.960 -0.007 0.000 0.244 157 G HA3 0.305 4.261 3.960 -0.007 0.000 0.244 157 G C -0.458 174.451 174.900 0.016 0.000 1.070 157 G CA -0.631 44.490 45.100 0.036 0.000 0.791 157 G HN 0.642 nan 8.290 nan 0.000 0.544 158 N N -0.439 118.258 118.700 -0.005 0.000 2.639 158 N HA 0.158 4.893 4.740 -0.007 0.000 0.265 158 N C -0.477 174.984 175.510 -0.081 0.000 1.689 158 N CA -0.155 52.877 53.050 -0.032 0.000 0.813 158 N CB 0.550 39.018 38.487 -0.030 0.000 1.353 158 N HN 0.281 nan 8.380 nan 0.000 0.510 159 S N -0.391 115.275 115.700 -0.058 0.000 2.697 159 S HA 0.665 5.130 4.470 -0.007 0.000 0.289 159 S C -0.962 173.640 174.600 0.003 0.000 1.149 159 S CA -0.562 57.586 58.200 -0.088 0.000 0.850 159 S CB 2.746 65.851 63.200 -0.158 0.000 1.151 159 S HN 0.234 nan 8.310 nan 0.000 0.491 160 Q N 0.083 119.900 119.800 0.028 0.000 2.379 160 Q HA 0.525 4.861 4.340 -0.007 0.000 0.278 160 Q C -1.576 174.488 176.000 0.106 0.000 1.068 160 Q CA -0.645 55.193 55.803 0.059 0.000 0.816 160 Q CB 2.632 31.388 28.738 0.031 0.000 1.387 160 Q HN 0.860 nan 8.270 nan 0.000 0.413 161 E N -0.115 120.150 120.200 0.108 0.000 2.393 161 E HA 0.758 5.104 4.350 -0.007 0.000 0.273 161 E C -1.330 175.328 176.600 0.097 0.000 0.918 161 E CA -0.891 55.584 56.400 0.124 0.000 0.773 161 E CB 2.113 31.902 29.700 0.148 0.000 1.275 161 E HN 0.486 nan 8.360 nan 0.000 0.451 162 S N 0.382 116.145 115.700 0.105 0.000 2.549 162 S HA 0.565 5.031 4.470 -0.007 0.000 0.280 162 S C -0.699 173.969 174.600 0.115 0.000 1.109 162 S CA -0.806 57.450 58.200 0.092 0.000 0.905 162 S CB 1.517 64.761 63.200 0.074 0.000 1.081 162 S HN 0.400 nan 8.310 nan 0.000 0.477 163 V N 2.059 122.037 119.914 0.108 0.000 2.481 163 V HA 0.518 4.634 4.120 -0.007 0.000 0.286 163 V C 1.087 177.255 176.094 0.123 0.000 1.042 163 V CA -0.613 61.765 62.300 0.130 0.000 0.928 163 V CB 1.418 33.300 31.823 0.098 0.000 0.986 163 V HN 1.042 nan 8.190 nan 0.000 0.462 164 T N 3.197 117.830 114.554 0.132 0.000 2.802 164 T HA 0.136 4.482 4.350 -0.007 0.000 0.305 164 T C 0.298 175.083 174.700 0.142 0.000 1.053 164 T CA -0.493 61.669 62.100 0.103 0.000 1.058 164 T CB 0.390 69.296 68.868 0.064 0.000 0.988 164 T HN 0.967 nan 8.240 nan 0.000 0.539 165 E N 2.977 123.225 120.200 0.081 0.000 2.392 165 E HA 0.079 4.424 4.350 -0.007 0.000 0.259 165 E C -0.037 176.532 176.600 -0.053 0.000 1.108 165 E CA -0.513 55.930 56.400 0.072 0.000 0.916 165 E CB 0.395 30.118 29.700 0.038 0.000 0.989 165 E HN 0.674 nan 8.360 nan 0.000 0.432 166 Q N 0.978 120.680 119.800 -0.162 0.000 2.315 166 Q HA -0.045 4.291 4.340 -0.007 0.000 0.289 166 Q C -0.732 175.103 176.000 -0.275 0.000 1.044 166 Q CA 0.157 55.644 55.803 -0.526 0.000 0.920 166 Q CB 0.501 28.950 28.738 -0.483 0.000 1.214 166 Q HN 0.501 nan 8.270 nan 0.000 0.392 167 D N 0.908 121.132 120.400 -0.292 0.000 2.382 167 D HA 0.041 4.677 4.640 -0.007 0.000 0.245 167 D C 0.307 176.543 176.300 -0.106 0.000 1.120 167 D CA 0.210 54.117 54.000 -0.155 0.000 0.890 167 D CB 1.010 41.728 40.800 -0.137 0.000 1.201 167 D HN 0.485 nan 8.370 nan 0.000 0.433 168 S N 1.814 117.478 115.700 -0.059 0.000 2.406 168 S HA -0.062 4.404 4.470 -0.007 0.000 0.228 168 S C 1.496 176.081 174.600 -0.025 0.000 1.020 168 S CA 0.745 58.928 58.200 -0.029 0.000 0.965 168 S CB 0.066 63.261 63.200 -0.008 0.000 0.798 168 S HN 0.432 nan 8.310 nan 0.000 0.488 169 K N 0.700 121.082 120.400 -0.031 0.000 2.141 169 K HA -0.002 4.314 4.320 -0.007 0.000 0.202 169 K C 1.015 177.594 176.600 -0.034 0.000 1.045 169 K CA 1.401 57.674 56.287 -0.023 0.000 0.971 169 K CB 0.069 32.560 32.500 -0.014 0.000 0.795 169 K HN 0.337 nan 8.250 nan 0.000 0.459 170 D N -1.618 118.752 120.400 -0.049 0.000 2.500 170 D HA 0.072 4.708 4.640 -0.007 0.000 0.217 170 D C -0.222 176.023 176.300 -0.092 0.000 1.159 170 D CA -0.076 53.891 54.000 -0.055 0.000 0.828 170 D CB 0.649 41.430 40.800 -0.031 0.000 1.039 170 D HN -0.114 nan 8.370 nan 0.000 0.512 171 S N -0.727 114.899 115.700 -0.124 0.000 3.476 171 S HA -0.175 4.291 4.470 -0.007 0.000 0.309 171 S C 0.532 174.992 174.600 -0.232 0.000 1.222 171 S CA 1.075 59.163 58.200 -0.188 0.000 0.922 171 S CB -2.645 60.437 63.200 -0.197 0.000 1.023 171 S HN 0.829 nan 8.310 nan 0.000 0.591 172 T N -1.047 113.384 114.554 -0.204 0.000 2.927 172 T HA 0.736 5.081 4.350 -0.007 0.000 0.281 172 T C -0.187 174.263 174.700 -0.416 0.000 0.998 172 T CA -0.605 61.384 62.100 -0.184 0.000 1.019 172 T CB 0.967 69.793 68.868 -0.071 0.000 1.061 172 T HN 0.179 nan 8.240 nan 0.000 0.518 173 Y N -0.507 119.559 120.300 -0.390 0.000 2.567 173 Y HA 0.642 5.188 4.550 -0.006 0.000 0.333 173 Y C 0.560 176.008 175.900 -0.755 0.000 1.106 173 Y CA -0.848 56.903 58.100 -0.581 0.000 1.157 173 Y CB 2.340 40.344 38.460 -0.760 0.000 1.277 173 Y HN 0.737 nan 8.280 nan 0.000 0.490 174 S N 1.607 117.187 115.700 -0.199 0.000 2.541 174 S HA 0.616 5.081 4.470 -0.007 0.000 0.280 174 S C -1.657 173.094 174.600 0.252 0.000 1.112 174 S CA -0.718 57.529 58.200 0.078 0.000 0.925 174 S CB 1.749 65.019 63.200 0.116 0.000 1.067 174 S HN 0.556 nan 8.310 nan 0.000 0.479 175 L N 1.880 123.377 121.223 0.456 0.000 2.354 175 L HA 0.861 5.196 4.340 -0.007 0.000 0.269 175 L C -0.667 176.346 176.870 0.240 0.000 1.005 175 L CA -0.143 54.890 54.840 0.321 0.000 0.819 175 L CB 2.048 44.303 42.059 0.328 0.000 1.311 175 L HN 0.662 nan 8.230 nan 0.000 0.423 176 S N 2.262 118.079 115.700 0.195 0.000 2.733 176 S HA 0.548 5.013 4.470 -0.007 0.000 0.294 176 S C -1.143 173.578 174.600 0.202 0.000 1.149 176 S CA -0.409 57.907 58.200 0.194 0.000 1.034 176 S CB 1.425 64.718 63.200 0.154 0.000 1.015 176 S HN 0.670 nan 8.310 nan 0.000 0.486 177 S N 2.962 118.824 115.700 0.270 0.000 2.501 177 S HA 0.785 5.251 4.470 -0.007 0.000 0.301 177 S C -0.845 173.995 174.600 0.401 0.000 1.096 177 S CA -0.322 58.089 58.200 0.352 0.000 1.063 177 S CB 1.194 64.690 63.200 0.493 0.000 1.042 177 S HN 0.762 nan 8.310 nan 0.000 0.494 178 T N 4.424 119.110 114.554 0.221 0.000 2.840 178 T HA 0.406 4.751 4.350 -0.007 0.000 0.287 178 T C -0.964 173.607 174.700 -0.215 0.000 0.991 178 T CA -0.428 61.700 62.100 0.046 0.000 0.964 178 T CB 1.062 69.942 68.868 0.020 0.000 0.954 178 T HN 0.472 nan 8.240 nan 0.000 0.438 179 L N 4.584 125.467 121.223 -0.567 0.000 2.276 179 L HA 0.671 5.007 4.340 -0.007 0.000 0.286 179 L C 0.026 176.671 176.870 -0.376 0.000 1.061 179 L CA 0.182 54.576 54.840 -0.745 0.000 0.807 179 L CB 0.818 42.034 42.059 -1.405 0.000 1.177 179 L HN 0.813 nan 8.230 nan 0.000 0.429 180 T N 2.969 117.374 114.554 -0.247 0.000 2.879 180 T HA 0.522 4.867 4.350 -0.007 0.000 0.290 180 T C 0.400 175.043 174.700 -0.096 0.000 0.993 180 T CA -0.614 61.395 62.100 -0.152 0.000 0.975 180 T CB 1.260 70.061 68.868 -0.110 0.000 0.981 180 T HN 0.599 nan 8.240 nan 0.000 0.439 181 L N 1.828 123.015 121.223 -0.061 0.000 2.713 181 L HA 0.417 4.753 4.340 -0.007 0.000 0.223 181 L C 0.439 177.323 176.870 0.023 0.000 1.040 181 L CA 0.307 55.153 54.840 0.009 0.000 0.894 181 L CB 0.448 42.562 42.059 0.090 0.000 1.361 181 L HN 1.155 nan 8.230 nan 0.000 0.490 182 S N -1.019 114.683 115.700 0.003 0.000 3.540 182 S HA -0.160 4.306 4.470 -0.007 0.000 0.712 182 S C 0.065 174.696 174.600 0.052 0.000 0.823 182 S CA 0.198 58.406 58.200 0.014 0.000 1.177 182 S CB -0.431 62.787 63.200 0.030 0.000 0.798 182 S HN 0.234 nan 8.310 nan 0.000 0.328 183 K N 0.959 121.383 120.400 0.040 0.000 2.103 183 K HA 0.125 4.441 4.320 -0.007 0.000 0.204 183 K C 2.336 179.013 176.600 0.127 0.000 1.052 183 K CA 1.478 57.816 56.287 0.086 0.000 0.945 183 K CB -0.832 31.697 32.500 0.048 0.000 0.722 183 K HN 0.891 nan 8.250 nan 0.000 0.443 184 A N 1.531 124.402 122.820 0.084 0.000 1.883 184 A HA -0.193 4.122 4.320 -0.007 0.000 0.217 184 A C 1.453 179.086 177.584 0.082 0.000 1.186 184 A CA 2.183 54.261 52.037 0.068 0.000 0.624 184 A CB -0.561 18.466 19.000 0.045 0.000 0.822 184 A HN 0.442 nan 8.150 nan 0.000 0.444 185 D N -2.728 117.745 120.400 0.122 0.000 2.289 185 D HA 0.015 4.650 4.640 -0.007 0.000 0.207 185 D C 1.506 177.965 176.300 0.265 0.000 0.966 185 D CA 0.679 54.775 54.000 0.159 0.000 0.868 185 D CB -0.215 40.693 40.800 0.180 0.000 0.943 185 D HN 0.597 nan 8.370 nan 0.000 0.514 186 Y N 1.447 121.833 120.300 0.145 0.000 2.314 186 Y HA -0.005 4.540 4.550 -0.007 0.000 0.293 186 Y C 1.437 177.475 175.900 0.230 0.000 1.129 186 Y CA 1.269 59.497 58.100 0.213 0.000 1.201 186 Y CB 0.249 38.749 38.460 0.067 0.000 0.999 186 Y HN -0.088 nan 8.280 nan 0.000 0.541 187 E N -0.517 119.760 120.200 0.128 0.000 2.479 187 E HA -0.034 4.312 4.350 -0.007 0.000 0.193 187 E C 1.715 178.276 176.600 -0.065 0.000 1.049 187 E CA 0.022 56.431 56.400 0.015 0.000 0.870 187 E CB 0.199 29.949 29.700 0.083 0.000 0.944 187 E HN 0.443 nan 8.360 nan 0.000 0.492 188 K N -0.084 120.235 120.400 -0.135 0.000 2.116 188 K HA -0.001 4.315 4.320 -0.007 0.000 0.203 188 K C 0.359 176.691 176.600 -0.447 0.000 1.052 188 K CA 0.792 56.879 56.287 -0.333 0.000 0.952 188 K CB 0.124 32.317 32.500 -0.512 0.000 0.729 188 K HN 0.206 nan 8.250 nan 0.000 0.446 189 H N -0.818 118.209 119.070 -0.073 0.000 2.615 189 H HA 0.206 4.758 4.556 -0.007 0.000 0.346 189 H C 0.578 175.749 175.328 -0.261 0.000 1.200 189 H CA -0.676 55.263 56.048 -0.182 0.000 1.264 189 H CB 1.679 31.290 29.762 -0.251 0.000 1.699 189 H HN -0.159 nan 8.280 nan 0.000 0.567 190 K N 0.207 120.484 120.400 -0.205 0.000 2.309 190 K HA 0.230 4.545 4.320 -0.007 0.000 0.210 190 K C -0.328 176.075 176.600 -0.327 0.000 1.114 190 K CA 0.165 56.331 56.287 -0.202 0.000 0.912 190 K CB 0.637 33.061 32.500 -0.126 0.000 1.198 190 K HN 0.107 nan 8.250 nan 0.000 0.471 191 V N 2.479 122.137 119.914 -0.426 0.000 2.439 191 V HA 0.247 4.362 4.120 -0.007 0.000 0.282 191 V C -1.193 174.495 176.094 -0.678 0.000 1.039 191 V CA -0.628 61.422 62.300 -0.417 0.000 0.913 191 V CB 0.546 32.222 31.823 -0.246 0.000 0.983 191 V HN 0.130 nan 8.190 nan 0.000 0.460 192 Y N 2.740 122.784 120.300 -0.426 0.000 2.338 192 Y HA 0.722 5.267 4.550 -0.007 0.000 0.328 192 Y C 0.311 176.121 175.900 -0.151 0.000 0.965 192 Y CA -0.429 57.495 58.100 -0.292 0.000 1.208 192 Y CB 1.891 40.099 38.460 -0.421 0.000 1.132 192 Y HN 0.742 nan 8.280 nan 0.000 0.469 193 A N 2.014 124.905 122.820 0.119 0.000 2.365 193 A HA 0.668 4.983 4.320 -0.007 0.000 0.318 193 A C -1.253 176.296 177.584 -0.057 0.000 1.091 193 A CA -0.708 51.345 52.037 0.027 0.000 0.763 193 A CB 1.003 19.979 19.000 -0.041 0.000 1.248 193 A HN 0.837 nan 8.150 nan 0.000 0.442 194 c N 2.355 120.811 118.600 -0.239 0.000 2.271 194 c HA 0.625 5.191 4.570 -0.007 0.000 0.323 194 c C -0.111 173.776 174.090 -0.340 0.000 1.245 194 c CA -0.388 55.603 56.329 -0.564 0.000 1.548 194 c CB -0.469 41.611 42.510 -0.716 0.000 2.214 194 c HN 0.886 nan 8.230 nan 0.000 0.477 195 E N 4.701 124.716 120.200 -0.309 0.000 2.081 195 E HA 0.473 4.819 4.350 -0.007 0.000 0.276 195 E C -1.109 175.368 176.600 -0.205 0.000 0.950 195 E CA -0.258 56.021 56.400 -0.202 0.000 0.776 195 E CB 1.266 30.884 29.700 -0.138 0.000 1.094 195 E HN 0.644 nan 8.360 nan 0.000 0.402 196 V N 4.378 124.181 119.914 -0.184 0.000 2.383 196 V HA 0.215 4.331 4.120 -0.007 0.000 0.275 196 V C -0.005 176.014 176.094 -0.125 0.000 1.036 196 V CA -0.376 61.818 62.300 -0.178 0.000 0.889 196 V CB 1.669 33.368 31.823 -0.207 0.000 0.985 196 V HN 0.694 nan 8.190 nan 0.000 0.459 197 T N 4.475 118.965 114.554 -0.107 0.000 3.254 197 T HA 0.316 4.662 4.350 -0.007 0.000 0.385 197 T C -0.389 174.285 174.700 -0.043 0.000 1.528 197 T CA -0.265 61.792 62.100 -0.071 0.000 1.212 197 T CB -0.271 68.557 68.868 -0.067 0.000 1.145 197 T HN 0.743 nan 8.240 nan 0.000 0.631 198 H N 1.079 120.057 119.070 -0.152 0.000 2.544 198 H HA 0.357 4.909 4.556 -0.007 0.000 0.342 198 H C 1.249 176.525 175.328 -0.087 0.000 1.185 198 H CA -0.670 55.286 56.048 -0.152 0.000 1.264 198 H CB 1.367 31.002 29.762 -0.212 0.000 1.607 198 H HN 0.320 nan 8.280 nan 0.000 0.550 199 Q N 1.554 120.819 119.800 -0.891 0.000 2.230 199 Q HA -0.017 4.318 4.340 -0.007 0.000 0.202 199 Q C 1.190 176.974 176.000 -0.361 0.000 0.963 199 Q CA 1.178 56.656 55.803 -0.542 0.000 0.866 199 Q CB -0.130 28.320 28.738 -0.480 0.000 0.931 199 Q HN 0.925 nan 8.270 nan 0.000 0.452 200 G N 0.291 108.875 108.800 -0.360 0.000 3.026 200 G HA2 0.178 4.134 3.960 -0.007 0.000 0.208 200 G HA3 0.178 4.134 3.960 -0.007 0.000 0.208 200 G C 0.073 175.002 174.900 0.049 0.000 1.169 200 G CA -0.178 44.934 45.100 0.020 0.000 0.788 200 G HN 0.128 nan 8.290 nan 0.000 0.533 201 L N 0.485 121.708 121.223 -0.000 0.000 2.333 201 L HA 0.307 4.643 4.340 -0.007 0.000 0.280 201 L C 1.234 178.086 176.870 -0.031 0.000 1.004 201 L CA -0.727 54.110 54.840 -0.005 0.000 0.820 201 L CB 1.998 44.054 42.059 -0.005 0.000 1.247 201 L HN -0.013 nan 8.230 nan 0.000 0.416 202 S N 1.121 116.807 115.700 -0.024 0.000 2.378 202 S HA -0.116 4.350 4.470 -0.007 0.000 0.221 202 S C 0.774 175.355 174.600 -0.032 0.000 1.037 202 S CA 1.514 59.698 58.200 -0.027 0.000 1.069 202 S CB -0.099 63.089 63.200 -0.019 0.000 1.006 202 S HN 0.806 nan 8.310 nan 0.000 0.423 203 S N 1.527 117.208 115.700 -0.032 0.000 2.537 203 S HA 0.609 5.074 4.470 -0.007 0.000 0.301 203 S C -3.156 171.418 174.600 -0.043 0.000 1.092 203 S CA -1.874 56.304 58.200 -0.036 0.000 1.048 203 S CB 0.984 64.165 63.200 -0.032 0.000 1.053 203 S HN -0.040 nan 8.310 nan 0.000 0.501 204 P HA 0.124 nan 4.420 nan 0.000 0.263 204 P C -0.808 176.452 177.300 -0.066 0.000 1.175 204 P CA -0.114 62.950 63.100 -0.061 0.000 0.761 204 P CB 0.264 31.926 31.700 -0.063 0.000 0.794 205 V N 4.033 123.900 119.914 -0.080 0.000 2.644 205 V HA 0.356 4.472 4.120 -0.007 0.000 0.295 205 V C 0.485 176.516 176.094 -0.105 0.000 1.053 205 V CA 0.133 62.381 62.300 -0.087 0.000 0.987 205 V CB 1.660 33.425 31.823 -0.096 0.000 1.006 205 V HN 0.539 nan 8.190 nan 0.000 0.472 206 T N 4.338 118.836 114.554 -0.093 0.000 2.861 206 T HA 0.580 4.926 4.350 -0.007 0.000 0.287 206 T C -0.721 173.929 174.700 -0.083 0.000 1.003 206 T CA -0.729 61.312 62.100 -0.098 0.000 0.977 206 T CB 1.659 70.480 68.868 -0.079 0.000 0.996 206 T HN 0.547 nan 8.240 nan 0.000 0.448 207 K N 1.932 122.280 120.400 -0.087 0.000 2.443 207 K HA 0.747 5.063 4.320 -0.007 0.000 0.252 207 K C -0.935 175.674 176.600 0.014 0.000 0.933 207 K CA -0.445 55.816 56.287 -0.043 0.000 0.792 207 K CB 1.358 33.819 32.500 -0.065 0.000 1.185 207 K HN 0.788 nan 8.250 nan 0.000 0.425 208 S N 1.940 117.684 115.700 0.072 0.000 2.615 208 S HA 0.826 5.292 4.470 -0.007 0.000 0.269 208 S C -1.148 173.590 174.600 0.230 0.000 1.161 208 S CA -0.935 57.338 58.200 0.121 0.000 0.817 208 S CB 0.771 63.970 63.200 -0.001 0.000 1.131 208 S HN 0.527 nan 8.310 nan 0.000 0.467 209 F N -0.643 119.377 119.950 0.117 0.000 2.726 209 F HA 0.853 5.375 4.527 -0.007 0.000 0.324 209 F C -1.395 174.485 175.800 0.134 0.000 1.140 209 F CA -1.167 56.901 58.000 0.113 0.000 0.964 209 F CB 0.902 39.977 39.000 0.126 0.000 1.399 209 F HN 0.679 nan 8.300 nan 0.000 0.491 210 N N 0.430 119.280 118.700 0.251 0.000 2.249 210 N HA 0.839 5.575 4.740 -0.007 0.000 0.296 210 N C -1.539 174.144 175.510 0.288 0.000 1.051 210 N CA -0.890 52.237 53.050 0.129 0.000 0.815 210 N CB 2.400 40.924 38.487 0.062 0.000 1.487 210 N HN 0.694 nan 8.380 nan 0.000 0.475 211 R N -0.078 120.564 120.500 0.236 0.000 3.625 211 R HA 0.402 4.738 4.340 -0.007 0.000 0.272 211 R C -1.191 175.203 176.300 0.156 0.000 0.944 211 R CA -0.673 55.563 56.100 0.226 0.000 0.834 211 R CB 0.095 30.570 30.300 0.292 0.000 1.370 211 R HN 0.642 nan 8.270 nan 0.000 0.536 212 G N -0.529 108.352 108.800 0.136 0.000 3.243 212 G HA2 0.694 4.650 3.960 -0.007 0.000 0.248 212 G HA3 0.694 4.650 3.960 -0.007 0.000 0.248 212 G C -0.470 174.489 174.900 0.098 0.000 1.267 212 G CA -0.049 45.143 45.100 0.153 0.000 0.906 212 G HN 0.634 nan 8.290 nan 0.000 0.592 213 G N -2.104 106.752 108.800 0.094 0.000 3.019 213 G HA2 0.529 4.484 3.960 -0.007 0.000 0.152 213 G HA3 0.529 4.484 3.960 -0.007 0.000 0.152 213 G C -0.398 174.542 174.900 0.066 0.000 1.320 213 G CA 0.080 45.219 45.100 0.065 0.000 1.013 213 G HN 1.657 nan 8.290 nan 0.000 0.593 214 C N 0.000 119.330 119.300 0.049 0.000 2.653 214 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 214 C CA 0.000 59.044 59.018 0.044 0.000 1.963 214 C CB 0.000 27.774 27.740 0.056 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568