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 5lyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLCNIPc SALLSSDITA SVNCAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.648 176.600 0.081 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 2 V N 5.433 125.366 119.914 0.032 0.000 2.318 2 V HA 0.383 4.503 4.120 -0.000 0.000 0.271 2 V C -0.011 176.141 176.094 0.097 0.000 1.030 2 V CA -0.520 61.861 62.300 0.135 0.000 0.844 2 V CB -0.084 31.804 31.823 0.109 0.000 1.015 2 V HN 0.554 nan 8.190 nan 0.000 0.460 3 F N 2.585 122.587 119.950 0.086 0.000 2.485 3 F HA 0.525 5.052 4.527 -0.000 0.000 0.327 3 F C 1.355 177.145 175.800 -0.016 0.000 1.203 3 F CA 0.773 58.772 58.000 -0.002 0.000 1.295 3 F CB 0.541 39.477 39.000 -0.107 0.000 1.191 3 F HN 0.527 nan 8.300 nan 0.000 0.588 4 G N 0.639 109.484 108.800 0.076 0.000 2.502 4 G HA2 0.301 4.261 3.960 -0.000 0.000 0.305 4 G HA3 0.301 4.261 3.960 -0.000 0.000 0.305 4 G C 0.609 175.353 174.900 -0.262 0.000 1.190 4 G CA -0.646 44.454 45.100 -0.000 0.000 0.933 4 G HN 0.705 nan 8.290 nan 0.000 0.503 5 R N -0.599 119.765 120.500 -0.226 0.000 2.073 5 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 5 R C 2.144 178.329 176.300 -0.191 0.000 1.134 5 R CA 2.063 57.957 56.100 -0.343 0.000 0.952 5 R CB -0.511 29.847 30.300 0.097 0.000 0.850 5 R HN 0.510 nan 8.270 nan 0.000 0.433 6 c N 0.711 119.276 118.600 -0.058 0.000 2.495 6 c HA 0.050 4.620 4.570 -0.000 0.000 0.275 6 c C 1.443 175.530 174.090 -0.005 0.000 1.392 6 c CA 0.297 56.617 56.329 -0.014 0.000 1.766 6 c CB -0.420 42.097 42.510 0.012 0.000 1.933 6 c HN 0.637 nan 8.230 nan 0.000 0.519 7 E N 0.358 120.561 120.200 0.005 0.000 2.451 7 E HA 0.207 4.557 4.350 -0.000 0.000 0.194 7 E C 0.929 177.683 176.600 0.256 0.000 1.027 7 E CA 0.072 56.523 56.400 0.086 0.000 0.914 7 E CB -0.319 29.411 29.700 0.050 0.000 1.054 7 E HN 0.438 nan 8.360 nan 0.000 0.461 8 L N -0.081 121.167 121.223 0.041 0.000 2.670 8 L HA 0.545 4.885 4.340 -0.000 0.000 0.177 8 L C 2.143 178.917 176.870 -0.160 0.000 1.181 8 L CA 1.385 56.120 54.840 -0.175 0.000 0.856 8 L CB -0.907 40.861 42.059 -0.486 0.000 1.205 8 L HN 0.042 nan 8.230 nan 0.000 0.506 9 A N 0.754 123.498 122.820 -0.127 0.000 1.923 9 A HA -0.373 3.947 4.320 -0.000 0.000 0.222 9 A C 2.434 180.000 177.584 -0.030 0.000 1.258 9 A CA 3.415 55.424 52.037 -0.047 0.000 0.670 9 A CB -1.674 17.330 19.000 0.007 0.000 0.834 9 A HN 0.751 nan 8.150 nan 0.000 0.470 10 A N -0.771 122.045 122.820 -0.006 0.000 1.873 10 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 10 A C 2.588 180.183 177.584 0.019 0.000 1.193 10 A CA 3.014 55.059 52.037 0.013 0.000 0.629 10 A CB -1.228 17.791 19.000 0.031 0.000 0.826 10 A HN 1.420 nan 8.150 nan 0.000 0.447 11 A N -1.073 121.774 122.820 0.045 0.000 1.898 11 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 11 A C 2.268 179.925 177.584 0.121 0.000 1.181 11 A CA 1.687 53.806 52.037 0.136 0.000 0.620 11 A CB -0.538 18.570 19.000 0.179 0.000 0.819 11 A HN 0.537 nan 8.150 nan 0.000 0.442 12 M N -0.692 118.878 119.600 -0.050 0.000 2.073 12 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 12 M C 2.324 178.577 176.300 -0.079 0.000 1.070 12 M CA 2.380 57.604 55.300 -0.127 0.000 1.103 12 M CB -0.381 32.115 32.600 -0.173 0.000 1.321 12 M HN 0.506 nan 8.290 nan 0.000 0.405 13 K N 0.929 121.302 120.400 -0.045 0.000 1.985 13 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 13 K C 1.917 178.482 176.600 -0.059 0.000 1.047 13 K CA 1.901 58.167 56.287 -0.035 0.000 0.932 13 K CB -0.146 32.348 32.500 -0.010 0.000 0.716 13 K HN 0.360 nan 8.250 nan 0.000 0.439 14 R N -0.903 119.541 120.500 -0.092 0.000 2.293 14 R HA -0.110 4.230 4.340 -0.000 0.000 0.219 14 R C 0.575 176.681 176.300 -0.324 0.000 1.091 14 R CA 1.680 57.662 56.100 -0.197 0.000 1.004 14 R CB -0.516 29.648 30.300 -0.227 0.000 0.865 14 R HN 0.391 nan 8.270 nan 0.000 0.469 15 H N -0.224 118.784 119.070 -0.103 0.000 2.488 15 H HA 0.279 4.835 4.556 -0.000 0.000 0.294 15 H C 0.745 175.965 175.328 -0.180 0.000 1.088 15 H CA 0.215 56.178 56.048 -0.141 0.000 1.086 15 H CB 1.062 30.722 29.762 -0.170 0.000 1.569 15 H HN 0.488 nan 8.280 nan 0.000 0.548 16 G N 0.857 109.621 108.800 -0.060 0.000 2.212 16 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 16 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 16 G C 1.046 175.889 174.900 -0.096 0.000 1.002 16 G CA 0.635 45.703 45.100 -0.054 0.000 0.729 16 G HN 0.502 nan 8.290 nan 0.000 0.517 17 L N -0.175 120.910 121.223 -0.229 0.000 2.395 17 L HA 0.098 4.438 4.340 -0.000 0.000 0.218 17 L C 1.321 178.083 176.870 -0.181 0.000 1.130 17 L CA 0.727 55.283 54.840 -0.473 0.000 0.826 17 L CB -0.044 41.513 42.059 -0.837 0.000 0.941 17 L HN 0.309 nan 8.230 nan 0.000 0.451 18 D N 1.396 121.794 120.400 -0.004 0.000 2.342 18 D HA -0.076 4.564 4.640 -0.000 0.000 0.260 18 D C 0.601 177.015 176.300 0.190 0.000 1.278 18 D CA 0.410 54.488 54.000 0.131 0.000 0.910 18 D CB -0.111 40.733 40.800 0.072 0.000 1.079 18 D HN 0.080 nan 8.370 nan 0.000 0.496 19 N N 3.246 122.121 118.700 0.291 0.000 2.756 19 N HA -0.288 4.452 4.740 -0.000 0.000 0.248 19 N C -1.202 174.464 175.510 0.260 0.000 1.062 19 N CA 0.113 53.317 53.050 0.257 0.000 0.696 19 N CB -1.145 37.417 38.487 0.124 0.000 0.946 19 N HN 0.527 nan 8.380 nan 0.000 0.548 20 Y N 1.647 122.146 120.300 0.331 0.000 2.402 20 Y HA 0.162 4.712 4.550 -0.000 0.000 0.333 20 Y C 1.244 177.361 175.900 0.362 0.000 1.076 20 Y CA 0.326 58.591 58.100 0.274 0.000 1.299 20 Y CB 0.505 39.067 38.460 0.169 0.000 1.197 20 Y HN 0.166 nan 8.280 nan 0.000 0.517 21 R N 3.816 124.146 120.500 -0.283 0.000 3.758 21 R HA -0.201 4.139 4.340 -0.000 0.000 0.299 21 R C 0.908 177.166 176.300 -0.071 0.000 1.182 21 R CA 0.939 56.965 56.100 -0.124 0.000 0.809 21 R CB -2.306 28.058 30.300 0.108 0.000 1.249 21 R HN 1.435 nan 8.270 nan 0.000 0.497 22 G N -1.229 107.520 108.800 -0.084 0.000 2.153 22 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.252 22 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.252 22 G C -0.322 174.435 174.900 -0.238 0.000 0.994 22 G CA 0.561 45.567 45.100 -0.156 0.000 0.698 22 G HN 0.395 nan 8.290 nan 0.000 0.521 23 Y N 1.809 122.152 120.300 0.071 0.000 2.342 23 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 23 Y C 1.152 177.142 175.900 0.151 0.000 0.965 23 Y CA -0.327 57.741 58.100 -0.054 0.000 1.159 23 Y CB 1.298 39.444 38.460 -0.523 0.000 1.157 23 Y HN 0.386 nan 8.280 nan 0.000 0.486 24 S N 2.350 118.181 115.700 0.218 0.000 2.589 24 S HA 0.085 4.555 4.470 -0.000 0.000 0.265 24 S C 1.265 176.058 174.600 0.322 0.000 1.342 24 S CA -0.613 57.730 58.200 0.238 0.000 1.005 24 S CB 0.667 63.961 63.200 0.157 0.000 0.909 24 S HN 0.836 nan 8.310 nan 0.000 0.555 25 L N 1.718 123.115 121.223 0.292 0.000 2.013 25 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 25 L C 2.891 179.903 176.870 0.237 0.000 1.073 25 L CA 1.841 56.847 54.840 0.277 0.000 0.753 25 L CB -1.414 40.743 42.059 0.164 0.000 0.890 25 L HN 1.063 nan 8.230 nan 0.000 0.432 26 G N -0.407 108.525 108.800 0.221 0.000 2.624 26 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.221 26 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.221 26 G C 1.249 176.273 174.900 0.206 0.000 1.169 26 G CA 1.688 46.948 45.100 0.267 0.000 0.771 26 G HN 0.471 nan 8.290 nan 0.000 0.598 27 N N -0.274 118.515 118.700 0.149 0.000 2.058 27 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 27 N C 1.990 177.419 175.510 -0.136 0.000 1.037 27 N CA 1.639 54.720 53.050 0.052 0.000 0.848 27 N CB -0.278 38.176 38.487 -0.056 0.000 1.021 27 N HN 0.640 nan 8.380 nan 0.000 0.422 28 W N 0.435 121.678 121.300 -0.095 0.000 2.363 28 W HA -0.077 4.583 4.660 -0.000 0.000 0.296 28 W C 2.050 178.430 176.519 -0.231 0.000 1.212 28 W CA 0.186 57.383 57.345 -0.247 0.000 1.260 28 W CB -0.474 28.859 29.460 -0.211 0.000 1.131 28 W HN -0.099 nan 8.180 nan 0.000 0.530 29 V N -0.325 119.619 119.914 0.051 0.000 2.323 29 V HA -0.331 3.789 4.120 -0.000 0.000 0.244 29 V C 2.187 178.099 176.094 -0.303 0.000 1.041 29 V CA 1.705 63.971 62.300 -0.057 0.000 1.025 29 V CB -1.401 30.440 31.823 0.030 0.000 0.656 29 V HN 0.446 nan 8.190 nan 0.000 0.451 30 c N 0.944 119.155 118.600 -0.648 0.000 2.413 30 c HA -0.156 4.414 4.570 -0.000 0.000 0.276 30 c C 3.108 176.862 174.090 -0.561 0.000 1.248 30 c CA 0.990 56.575 56.329 -1.240 0.000 1.742 30 c CB -1.283 40.626 42.510 -1.002 0.000 2.017 30 c HN 0.573 nan 8.230 nan 0.000 0.481 31 A N 0.614 123.310 122.820 -0.208 0.000 1.892 31 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 31 A C 2.528 180.010 177.584 -0.170 0.000 1.188 31 A CA 2.642 54.619 52.037 -0.101 0.000 0.631 31 A CB -1.305 17.529 19.000 -0.277 0.000 0.822 31 A HN 1.021 nan 8.150 nan 0.000 0.447 32 A N -0.613 122.100 122.820 -0.178 0.000 1.968 32 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 32 A C 1.991 179.468 177.584 -0.178 0.000 1.169 32 A CA 2.165 54.150 52.037 -0.087 0.000 0.638 32 A CB -0.356 18.648 19.000 0.007 0.000 0.812 32 A HN 0.472 nan 8.150 nan 0.000 0.446 33 K N 0.245 120.385 120.400 -0.433 0.000 1.977 33 K HA -0.166 4.154 4.320 -0.000 0.000 0.218 33 K C 1.295 177.414 176.600 -0.801 0.000 1.051 33 K CA 2.236 57.849 56.287 -1.124 0.000 0.953 33 K CB -0.936 30.538 32.500 -1.709 0.000 0.727 33 K HN 0.339 nan 8.250 nan 0.000 0.445 34 F N 1.222 120.993 119.950 -0.299 0.000 2.325 34 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 34 F C 2.244 177.991 175.800 -0.088 0.000 1.090 34 F CA 0.876 58.778 58.000 -0.162 0.000 1.392 34 F CB -0.358 38.572 39.000 -0.118 0.000 1.053 34 F HN 0.158 nan 8.300 nan 0.000 0.521 35 E N -0.148 120.085 120.200 0.054 0.000 2.076 35 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 35 E C 2.004 178.624 176.600 0.033 0.000 0.979 35 E CA 1.580 58.027 56.400 0.077 0.000 0.807 35 E CB -0.307 29.455 29.700 0.103 0.000 0.761 35 E HN 0.423 nan 8.360 nan 0.000 0.454 36 S N -0.781 114.903 115.700 -0.026 0.000 2.728 36 S HA 0.090 4.560 4.470 -0.000 0.000 0.257 36 S C 0.510 175.065 174.600 -0.075 0.000 1.060 36 S CA 0.234 58.424 58.200 -0.017 0.000 1.126 36 S CB 0.231 63.448 63.200 0.029 0.000 1.099 36 S HN 0.120 nan 8.310 nan 0.000 0.617 37 N N 1.369 119.929 118.700 -0.232 0.000 2.754 37 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 37 N C -0.517 174.833 175.510 -0.268 0.000 1.093 37 N CA 0.770 53.599 53.050 -0.369 0.000 0.699 37 N CB -2.590 35.784 38.487 -0.188 0.000 1.016 37 N HN 0.502 nan 8.380 nan 0.000 0.552 38 F N -3.631 116.300 119.950 -0.032 0.000 3.100 38 F HA -0.287 4.240 4.527 0.000 0.000 0.283 38 F C 0.816 176.673 175.800 0.096 0.000 0.900 38 F CA 0.861 58.867 58.000 0.010 0.000 1.010 38 F CB -2.142 36.897 39.000 0.066 0.000 1.029 38 F HN 0.481 nan 8.300 nan 0.000 0.637 39 N N 0.661 119.477 118.700 0.192 0.000 2.419 39 N HA 0.285 5.025 4.740 -0.000 0.000 0.277 39 N C 1.161 176.762 175.510 0.151 0.000 1.006 39 N CA 0.367 53.520 53.050 0.171 0.000 0.923 39 N CB 1.366 39.913 38.487 0.099 0.000 1.140 39 N HN 0.173 nan 8.380 nan 0.000 0.488 40 T N 0.832 115.499 114.554 0.189 0.000 3.051 40 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 40 T C 0.743 175.509 174.700 0.110 0.000 1.127 40 T CA 1.230 63.420 62.100 0.150 0.000 1.107 40 T CB -0.105 68.880 68.868 0.195 0.000 0.898 40 T HN 0.635 nan 8.240 nan 0.000 0.517 41 Q N 0.714 120.570 119.800 0.093 0.000 2.220 41 Q HA 0.539 4.879 4.340 -0.000 0.000 0.205 41 Q C 0.485 176.512 176.000 0.044 0.000 0.865 41 Q CA -0.310 55.537 55.803 0.073 0.000 0.960 41 Q CB 0.559 29.334 28.738 0.061 0.000 1.097 41 Q HN 0.610 nan 8.270 nan 0.000 0.493 42 A N 1.785 124.629 122.820 0.041 0.000 2.438 42 A HA 0.333 4.653 4.320 -0.000 0.000 0.280 42 A C 0.343 177.906 177.584 -0.035 0.000 1.160 42 A CA -0.035 52.007 52.037 0.008 0.000 0.821 42 A CB -0.121 18.893 19.000 0.023 0.000 1.101 42 A HN 0.225 nan 8.150 nan 0.000 0.515 43 T N 0.691 115.183 114.554 -0.102 0.000 2.885 43 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 43 T C -0.691 173.898 174.700 -0.185 0.000 1.019 43 T CA -0.963 60.974 62.100 -0.272 0.000 1.010 43 T CB 1.478 70.112 68.868 -0.390 0.000 1.022 43 T HN 0.531 nan 8.240 nan 0.000 0.466 44 N N 1.040 119.619 118.700 -0.202 0.000 2.503 44 N HA 0.278 5.018 4.740 -0.000 0.000 0.287 44 N C -1.360 174.088 175.510 -0.103 0.000 1.096 44 N CA -0.666 52.319 53.050 -0.108 0.000 0.936 44 N CB 2.663 41.121 38.487 -0.049 0.000 1.570 44 N HN 0.537 nan 8.380 nan 0.000 0.504 45 R N 1.642 122.097 120.500 -0.074 0.000 2.438 45 R HA 0.255 4.595 4.340 -0.000 0.000 0.287 45 R C -0.335 175.950 176.300 -0.024 0.000 1.077 45 R CA 0.226 56.297 56.100 -0.048 0.000 1.034 45 R CB 0.083 30.360 30.300 -0.037 0.000 0.993 45 R HN 0.550 nan 8.270 nan 0.000 0.459 46 N N -0.553 118.139 118.700 -0.014 0.000 2.448 46 N HA 0.148 4.888 4.740 -0.000 0.000 0.274 46 N C 0.518 176.023 175.510 -0.008 0.000 1.239 46 N CA -0.013 53.035 53.050 -0.004 0.000 0.982 46 N CB 1.017 39.506 38.487 0.003 0.000 1.199 46 N HN 0.734 nan 8.380 nan 0.000 0.576 47 T N -3.377 111.174 114.554 -0.005 0.000 3.055 47 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 47 T C 1.178 175.870 174.700 -0.014 0.000 1.111 47 T CA 0.704 62.800 62.100 -0.007 0.000 1.118 47 T CB -0.093 68.772 68.868 -0.004 0.000 0.909 47 T HN 0.315 nan 8.240 nan 0.000 0.501 48 D N 2.254 122.645 120.400 -0.017 0.000 2.133 48 D HA -0.007 4.633 4.640 -0.000 0.000 0.195 48 D C 1.807 178.085 176.300 -0.036 0.000 0.997 48 D CA 1.968 55.950 54.000 -0.030 0.000 0.840 48 D CB -0.806 39.975 40.800 -0.032 0.000 0.947 48 D HN 0.708 nan 8.370 nan 0.000 0.452 49 G N -0.531 108.254 108.800 -0.025 0.000 2.131 49 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 49 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 49 G C 0.304 175.194 174.900 -0.018 0.000 0.990 49 G CA 0.751 45.838 45.100 -0.021 0.000 0.671 49 G HN 0.663 nan 8.290 nan 0.000 0.521 50 S N -0.797 114.893 115.700 -0.018 0.000 2.730 50 S HA 0.897 5.367 4.470 -0.000 0.000 0.284 50 S C -0.122 174.493 174.600 0.025 0.000 1.153 50 S CA 0.370 58.570 58.200 -0.000 0.000 0.995 50 S CB 2.512 65.697 63.200 -0.024 0.000 1.058 50 S HN 0.857 nan 8.310 nan 0.000 0.552 51 T N 1.316 115.915 114.554 0.076 0.000 2.993 51 T HA 0.462 4.812 4.350 -0.000 0.000 0.312 51 T C -1.979 172.755 174.700 0.057 0.000 1.115 51 T CA -0.791 61.305 62.100 -0.007 0.000 1.027 51 T CB 1.505 70.321 68.868 -0.086 0.000 1.116 51 T HN 0.629 nan 8.240 nan 0.000 0.464 52 D N 1.550 121.892 120.400 -0.097 0.000 2.168 52 D HA 0.463 5.103 4.640 -0.000 0.000 0.246 52 D C -0.871 175.326 176.300 -0.172 0.000 1.050 52 D CA -0.128 53.895 54.000 0.039 0.000 0.857 52 D CB 1.231 42.075 40.800 0.073 0.000 1.169 52 D HN 0.402 nan 8.370 nan 0.000 0.453 53 Y N 0.259 120.609 120.300 0.083 0.000 2.429 53 Y HA 0.494 5.044 4.550 -0.000 0.000 0.342 53 Y C 1.306 177.251 175.900 0.075 0.000 1.004 53 Y CA -0.384 57.759 58.100 0.071 0.000 1.075 53 Y CB 1.878 40.376 38.460 0.063 0.000 1.214 53 Y HN 0.640 nan 8.280 nan 0.000 0.455 54 G N 1.945 110.863 108.800 0.197 0.000 2.575 54 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 54 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 54 G C 0.802 175.762 174.900 0.099 0.000 1.264 54 G CA 0.380 45.561 45.100 0.135 0.000 0.935 54 G HN 0.714 nan 8.290 nan 0.000 0.568 55 I N 0.107 120.717 120.570 0.068 0.000 2.113 55 I HA -0.101 4.069 4.170 -0.000 0.000 0.242 55 I C 2.260 178.387 176.117 0.018 0.000 1.064 55 I CA 2.338 63.649 61.300 0.018 0.000 1.320 55 I CB -0.237 37.724 38.000 -0.065 0.000 1.028 55 I HN 0.411 nan 8.210 nan 0.000 0.406 56 L N -0.101 121.160 121.223 0.063 0.000 2.857 56 L HA 0.238 4.578 4.340 -0.000 0.000 0.249 56 L C 0.081 177.172 176.870 0.368 0.000 1.172 56 L CA -0.139 54.773 54.840 0.120 0.000 0.980 56 L CB -0.045 42.073 42.059 0.099 0.000 1.299 56 L HN 0.155 nan 8.230 nan 0.000 0.535 57 Q N 1.789 121.736 119.800 0.246 0.000 2.447 57 Q HA -0.191 4.149 4.340 -0.000 0.000 0.348 57 Q C -0.188 175.970 176.000 0.264 0.000 1.421 57 Q CA 0.710 56.654 55.803 0.234 0.000 0.978 57 Q CB -1.005 27.854 28.738 0.201 0.000 1.191 57 Q HN 0.319 nan 8.270 nan 0.000 0.371 58 I N 1.250 121.981 120.570 0.268 0.000 2.587 58 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 58 I C 1.451 177.757 176.117 0.315 0.000 1.134 58 I CA 0.332 61.772 61.300 0.234 0.000 1.410 58 I CB -0.151 37.969 38.000 0.201 0.000 1.392 58 I HN 0.299 nan 8.210 nan 0.000 0.545 59 N N 3.629 122.513 118.700 0.307 0.000 2.454 59 N HA -0.044 4.696 4.740 -0.000 0.000 0.254 59 N C 1.087 176.778 175.510 0.302 0.000 1.228 59 N CA 0.022 53.252 53.050 0.300 0.000 0.900 59 N CB 0.868 39.518 38.487 0.272 0.000 1.089 59 N HN 0.679 nan 8.380 nan 0.000 0.449 60 S N 2.467 118.304 115.700 0.228 0.000 2.593 60 S HA -0.024 4.446 4.470 -0.000 0.000 0.217 60 S C 1.662 176.245 174.600 -0.028 0.000 0.966 60 S CA -0.118 58.159 58.200 0.128 0.000 0.914 60 S CB 0.130 63.444 63.200 0.190 0.000 0.776 60 S HN 0.680 nan 8.310 nan 0.000 0.523 61 R N 0.574 121.001 120.500 -0.122 0.000 2.096 61 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 61 R C 0.787 176.692 176.300 -0.658 0.000 1.127 61 R CA 2.000 57.826 56.100 -0.456 0.000 0.968 61 R CB -0.323 29.614 30.300 -0.604 0.000 0.861 61 R HN 0.667 nan 8.270 nan 0.000 0.440 62 W N -4.212 116.897 121.300 -0.319 0.000 2.804 62 W HA 0.303 4.963 4.660 -0.000 0.000 0.205 62 W C 1.321 177.484 176.519 -0.592 0.000 0.994 62 W CA -0.870 56.135 57.345 -0.567 0.000 1.269 62 W CB -0.503 28.382 29.460 -0.959 0.000 0.761 62 W HN -0.070 nan 8.180 nan 0.000 0.745 63 W N 1.455 122.880 121.300 0.207 0.000 2.453 63 W HA 0.158 4.818 4.660 0.000 0.000 0.289 63 W C 1.106 177.641 176.519 0.026 0.000 1.215 63 W CA 1.103 58.501 57.345 0.088 0.000 1.297 63 W CB -0.216 29.281 29.460 0.061 0.000 1.113 63 W HN -0.208 nan 8.180 nan 0.000 0.551 64 c N -1.159 117.548 118.600 0.177 0.000 3.171 64 c HA 0.626 5.196 4.570 -0.000 0.000 0.308 64 c C -0.744 173.316 174.090 -0.050 0.000 1.334 64 c CA -1.448 54.902 56.329 0.036 0.000 1.473 64 c CB 0.957 43.449 42.510 -0.030 0.000 1.866 64 c HN 0.187 nan 8.230 nan 0.000 0.465 65 N N 0.876 119.527 118.700 -0.081 0.000 2.424 65 N HA 0.514 5.254 4.740 -0.000 0.000 0.271 65 N C 0.003 175.437 175.510 -0.125 0.000 0.985 65 N CA -0.067 52.931 53.050 -0.087 0.000 0.921 65 N CB 1.024 39.480 38.487 -0.051 0.000 1.149 65 N HN 0.856 nan 8.380 nan 0.000 0.492 66 D N 2.240 122.577 120.400 -0.106 0.000 2.520 66 D HA 0.219 4.859 4.640 -0.000 0.000 0.223 66 D C 1.073 177.364 176.300 -0.015 0.000 1.186 66 D CA 0.271 54.228 54.000 -0.072 0.000 0.821 66 D CB -0.129 40.646 40.800 -0.041 0.000 1.072 66 D HN 0.701 nan 8.370 nan 0.000 0.518 67 G N 2.082 110.869 108.800 -0.021 0.000 2.258 67 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.233 67 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.233 67 G C 0.979 175.876 174.900 -0.005 0.000 1.006 67 G CA 0.197 45.291 45.100 -0.010 0.000 0.620 67 G HN 0.599 nan 8.290 nan 0.000 0.511 68 R N -0.413 120.088 120.500 0.002 0.000 2.569 68 R HA 0.465 4.805 4.340 -0.000 0.000 0.422 68 R C 0.374 176.666 176.300 -0.012 0.000 0.980 68 R CA 0.555 56.655 56.100 -0.001 0.000 1.164 68 R CB 0.033 30.342 30.300 0.015 0.000 1.520 68 R HN 0.363 nan 8.270 nan 0.000 0.567 69 T N 1.544 116.081 114.554 -0.028 0.000 3.355 69 T HA 0.296 4.646 4.350 -0.000 0.000 0.376 69 T C -1.592 173.058 174.700 -0.083 0.000 1.683 69 T CA -2.198 59.868 62.100 -0.056 0.000 1.269 69 T CB 0.748 69.579 68.868 -0.061 0.000 1.158 69 T HN -0.055 nan 8.240 nan 0.000 0.703 70 P HA -0.233 nan 4.420 nan 0.000 0.227 70 P C 1.592 178.836 177.300 -0.094 0.000 1.141 70 P CA 2.051 65.109 63.100 -0.070 0.000 0.964 70 P CB -0.238 31.426 31.700 -0.059 0.000 0.784 71 G N -0.888 107.832 108.800 -0.133 0.000 2.394 71 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 71 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 71 G C 0.509 175.283 174.900 -0.211 0.000 1.165 71 G CA 0.836 45.833 45.100 -0.173 0.000 0.784 71 G HN 0.589 nan 8.290 nan 0.000 0.535 72 S N 0.304 115.854 115.700 -0.250 0.000 2.536 72 S HA 0.090 4.560 4.470 -0.000 0.000 0.290 72 S C 0.383 174.889 174.600 -0.158 0.000 1.302 72 S CA 0.099 58.138 58.200 -0.267 0.000 1.037 72 S CB 0.701 63.780 63.200 -0.202 0.000 0.804 72 S HN 0.317 nan 8.310 nan 0.000 0.506 73 R N 1.389 121.809 120.500 -0.133 0.000 2.758 73 R HA 0.404 4.744 4.340 -0.000 0.000 0.265 73 R C -0.438 175.837 176.300 -0.042 0.000 1.016 73 R CA -0.752 55.324 56.100 -0.040 0.000 1.040 73 R CB 0.817 31.144 30.300 0.045 0.000 1.152 73 R HN 0.834 nan 8.270 nan 0.000 0.503 74 N N 1.973 120.662 118.700 -0.018 0.000 2.757 74 N HA 0.140 4.880 4.740 -0.000 0.000 0.296 74 N C 0.413 175.946 175.510 0.039 0.000 1.874 74 N CA -0.051 53.005 53.050 0.011 0.000 0.885 74 N CB 0.120 38.607 38.487 -0.001 0.000 1.242 74 N HN 0.544 nan 8.380 nan 0.000 0.488 75 L N -0.710 120.537 121.223 0.040 0.000 2.456 75 L HA -0.034 4.305 4.340 -0.000 0.000 0.224 75 L C 0.815 177.812 176.870 0.211 0.000 1.148 75 L CA 0.688 55.571 54.840 0.072 0.000 0.825 75 L CB -0.089 41.895 42.059 -0.126 0.000 0.937 75 L HN 0.479 nan 8.230 nan 0.000 0.450 76 C N -0.531 118.905 119.300 0.226 0.000 3.183 76 C HA 0.200 4.660 4.460 -0.000 0.000 0.285 76 C C 1.073 176.115 174.990 0.087 0.000 1.313 76 C CA -0.684 58.444 59.018 0.182 0.000 1.711 76 C CB -0.972 26.886 27.740 0.197 0.000 2.135 76 C HN 0.575 nan 8.230 nan 0.000 0.651 77 N N 1.073 119.813 118.700 0.068 0.000 2.735 77 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 77 N C -0.524 174.997 175.510 0.017 0.000 1.083 77 N CA 1.023 54.092 53.050 0.033 0.000 0.703 77 N CB -0.862 37.643 38.487 0.030 0.000 1.005 77 N HN 0.613 nan 8.380 nan 0.000 0.550 78 I N -0.191 120.386 120.570 0.012 0.000 2.827 78 I HA 0.321 4.491 4.170 -0.000 0.000 0.298 78 I C -2.432 173.659 176.117 -0.042 0.000 1.235 78 I CA -1.967 59.326 61.300 -0.012 0.000 1.021 78 I CB 2.765 40.761 38.000 -0.007 0.000 1.259 78 I HN -0.275 nan 8.210 nan 0.000 0.427 79 P HA 0.090 nan 4.420 nan 0.000 0.267 79 P C 0.574 177.784 177.300 -0.150 0.000 1.205 79 P CA -0.012 63.036 63.100 -0.087 0.000 0.765 79 P CB 0.577 32.243 31.700 -0.057 0.000 0.828 80 c N 2.127 120.559 118.600 -0.279 0.000 2.403 80 c HA -0.145 4.425 4.570 -0.000 0.000 0.279 80 c C 2.744 176.557 174.090 -0.462 0.000 1.269 80 c CA 2.176 58.141 56.329 -0.607 0.000 1.774 80 c CB -1.660 40.189 42.510 -1.102 0.000 1.993 80 c HN 0.711 nan 8.230 nan 0.000 0.496 81 S N 0.349 115.924 115.700 -0.209 0.000 2.522 81 S HA 0.126 4.596 4.470 -0.000 0.000 0.227 81 S C 1.569 176.169 174.600 0.001 0.000 0.986 81 S CA 0.978 59.170 58.200 -0.013 0.000 0.929 81 S CB -0.261 62.953 63.200 0.023 0.000 0.769 81 S HN 0.595 nan 8.310 nan 0.000 0.529 82 A N 1.058 123.856 122.820 -0.037 0.000 2.238 82 A HA 0.461 4.781 4.320 -0.000 0.000 0.208 82 A C 1.793 179.375 177.584 -0.004 0.000 1.177 82 A CA 0.125 52.154 52.037 -0.014 0.000 0.804 82 A CB -0.527 18.458 19.000 -0.026 0.000 0.823 82 A HN 0.586 nan 8.150 nan 0.000 0.482 83 L N -1.157 120.072 121.223 0.010 0.000 2.567 83 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 83 L C 1.516 178.436 176.870 0.084 0.000 1.119 83 L CA 0.259 55.125 54.840 0.044 0.000 0.871 83 L CB -0.102 41.993 42.059 0.060 0.000 1.036 83 L HN 0.357 nan 8.230 nan 0.000 0.459 84 L N -1.411 119.868 121.223 0.094 0.000 2.585 84 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 84 L C 1.520 178.440 176.870 0.082 0.000 1.113 84 L CA -0.122 54.783 54.840 0.108 0.000 0.876 84 L CB 0.268 42.406 42.059 0.132 0.000 1.072 84 L HN 0.108 nan 8.230 nan 0.000 0.468 85 S N -0.521 115.215 115.700 0.061 0.000 2.592 85 S HA -0.038 4.432 4.470 -0.000 0.000 0.256 85 S C 1.517 176.167 174.600 0.083 0.000 1.369 85 S CA 0.080 58.313 58.200 0.054 0.000 0.984 85 S CB 1.058 64.276 63.200 0.029 0.000 0.919 85 S HN 0.197 nan 8.310 nan 0.000 0.576 86 S N 0.560 116.308 115.700 0.079 0.000 2.425 86 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 86 S C 0.412 175.116 174.600 0.175 0.000 1.024 86 S CA 0.240 58.507 58.200 0.113 0.000 0.951 86 S CB -0.157 63.068 63.200 0.042 0.000 0.796 86 S HN 0.779 nan 8.310 nan 0.000 0.498 87 D N 1.825 122.281 120.400 0.095 0.000 2.280 87 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 87 D C 1.010 177.283 176.300 -0.044 0.000 1.129 87 D CA -0.405 53.633 54.000 0.064 0.000 0.848 87 D CB 0.766 41.595 40.800 0.049 0.000 1.107 87 D HN 0.284 nan 8.370 nan 0.000 0.471 88 I N 0.981 121.445 120.570 -0.177 0.000 3.646 88 I HA -0.047 4.123 4.170 -0.000 0.000 0.301 88 I C 1.080 176.930 176.117 -0.446 0.000 1.276 88 I CA -0.119 60.989 61.300 -0.320 0.000 1.254 88 I CB -0.462 37.287 38.000 -0.418 0.000 1.020 88 I HN 0.104 nan 8.210 nan 0.000 0.473 89 T N 2.088 116.359 114.554 -0.471 0.000 2.624 89 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 89 T C 2.215 176.796 174.700 -0.199 0.000 1.041 89 T CA 2.137 64.033 62.100 -0.339 0.000 1.159 89 T CB -0.386 68.413 68.868 -0.116 0.000 0.863 89 T HN 0.638 nan 8.240 nan 0.000 0.434 90 A N 2.137 124.876 122.820 -0.134 0.000 1.841 90 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 90 A C 2.676 180.197 177.584 -0.106 0.000 1.199 90 A CA 2.814 54.797 52.037 -0.091 0.000 0.621 90 A CB -1.286 17.682 19.000 -0.053 0.000 0.835 90 A HN 0.644 nan 8.150 nan 0.000 0.445 91 S N -0.595 115.039 115.700 -0.110 0.000 2.400 91 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 91 S C 1.771 176.272 174.600 -0.165 0.000 1.025 91 S CA 1.570 59.713 58.200 -0.095 0.000 0.993 91 S CB -0.916 62.241 63.200 -0.072 0.000 0.808 91 S HN 0.254 nan 8.310 nan 0.000 0.478 92 V N 3.077 122.836 119.914 -0.258 0.000 2.270 92 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 92 V C 2.472 178.370 176.094 -0.327 0.000 1.043 92 V CA 2.284 64.368 62.300 -0.360 0.000 1.014 92 V CB -1.206 30.381 31.823 -0.394 0.000 0.645 92 V HN 0.594 nan 8.190 nan 0.000 0.447 93 N N -1.125 117.433 118.700 -0.237 0.000 2.223 93 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 93 N C 1.869 177.283 175.510 -0.161 0.000 1.016 93 N CA 1.419 54.356 53.050 -0.189 0.000 0.863 93 N CB -0.265 38.155 38.487 -0.112 0.000 0.983 93 N HN 0.471 nan 8.380 nan 0.000 0.429 94 C N 0.836 120.055 119.300 -0.135 0.000 2.473 94 C HA 0.008 4.468 4.460 -0.000 0.000 0.279 94 C C 2.938 177.805 174.990 -0.205 0.000 1.250 94 C CA 0.990 59.936 59.018 -0.121 0.000 1.713 94 C CB -1.183 26.518 27.740 -0.066 0.000 2.066 94 C HN 0.515 nan 8.230 nan 0.000 0.474 95 A N 0.500 123.233 122.820 -0.145 0.000 1.929 95 A HA -0.332 3.988 4.320 -0.000 0.000 0.221 95 A C 2.142 179.676 177.584 -0.083 0.000 1.211 95 A CA 2.474 54.505 52.037 -0.010 0.000 0.657 95 A CB -0.792 18.113 19.000 -0.159 0.000 0.827 95 A HN 0.781 nan 8.150 nan 0.000 0.462 96 K N -0.986 119.227 120.400 -0.312 0.000 2.044 96 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 96 K C 2.203 178.762 176.600 -0.067 0.000 1.049 96 K CA 1.862 57.917 56.287 -0.388 0.000 0.927 96 K CB -0.207 31.945 32.500 -0.581 0.000 0.713 96 K HN 0.289 nan 8.250 nan 0.000 0.443 97 K N 1.064 121.398 120.400 -0.110 0.000 2.032 97 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 97 K C 1.922 178.410 176.600 -0.187 0.000 1.048 97 K CA 1.273 57.522 56.287 -0.064 0.000 0.927 97 K CB -0.293 32.189 32.500 -0.029 0.000 0.712 97 K HN 0.119 nan 8.250 nan 0.000 0.441 98 I N -0.589 119.627 120.570 -0.590 0.000 2.142 98 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 98 I C 2.130 178.086 176.117 -0.269 0.000 1.078 98 I CA 1.019 61.828 61.300 -0.818 0.000 1.343 98 I CB -0.370 36.865 38.000 -1.275 0.000 1.046 98 I HN -0.060 nan 8.210 nan 0.000 0.405 99 V N 0.050 119.964 119.914 0.001 0.000 2.594 99 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 99 V C 2.423 178.628 176.094 0.186 0.000 1.069 99 V CA 2.154 64.576 62.300 0.204 0.000 1.082 99 V CB -0.121 32.026 31.823 0.539 0.000 0.680 99 V HN 0.390 nan 8.190 nan 0.000 0.469 100 S N -1.117 114.690 115.700 0.178 0.000 2.436 100 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 100 S C 0.923 175.582 174.600 0.098 0.000 1.014 100 S CA 0.420 58.716 58.200 0.160 0.000 0.950 100 S CB -0.271 63.039 63.200 0.184 0.000 0.784 100 S HN 0.690 nan 8.310 nan 0.000 0.504 101 D N 1.134 121.584 120.400 0.083 0.000 2.482 101 D HA 0.341 4.981 4.640 -0.000 0.000 0.244 101 D C 1.366 177.693 176.300 0.045 0.000 1.242 101 D CA 0.622 54.671 54.000 0.082 0.000 1.097 101 D CB -0.490 40.413 40.800 0.172 0.000 1.109 101 D HN 0.228 nan 8.370 nan 0.000 0.510 102 G N 3.993 112.817 108.800 0.039 0.000 3.545 102 G HA2 -0.517 3.443 3.960 -0.000 0.000 0.372 102 G HA3 -0.517 3.443 3.960 -0.000 0.000 0.372 102 G C 1.373 176.298 174.900 0.040 0.000 2.079 102 G CA 0.647 45.766 45.100 0.032 0.000 2.328 102 G HN 0.569 nan 8.290 nan 0.000 0.909 103 N N 3.573 122.292 118.700 0.031 0.000 2.680 103 N HA 0.168 4.908 4.740 -0.000 0.000 0.197 103 N C 1.686 177.222 175.510 0.044 0.000 1.288 103 N CA 1.644 54.718 53.050 0.040 0.000 0.924 103 N CB -0.628 37.876 38.487 0.027 0.000 1.025 103 N HN 1.342 nan 8.380 nan 0.000 0.447 104 G N 1.478 110.311 108.800 0.055 0.000 2.591 104 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.278 104 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.278 104 G C 0.901 175.683 174.900 -0.198 0.000 1.293 104 G CA 0.242 45.372 45.100 0.050 0.000 0.930 104 G HN 0.284 nan 8.290 nan 0.000 0.562 105 M N 0.708 119.871 119.600 -0.728 0.000 2.706 105 M HA -0.059 4.421 4.480 -0.000 0.000 0.251 105 M C 2.178 178.227 176.300 -0.417 0.000 1.070 105 M CA 1.488 56.109 55.300 -1.133 0.000 1.073 105 M CB -0.633 30.157 32.600 -3.015 0.000 1.449 105 M HN 0.559 nan 8.290 nan 0.000 0.531 106 N N 1.011 119.652 118.700 -0.097 0.000 2.309 106 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 106 N C 1.769 177.359 175.510 0.133 0.000 1.018 106 N CA 1.210 54.395 53.050 0.225 0.000 0.876 106 N CB -0.182 38.438 38.487 0.221 0.000 0.972 106 N HN 0.348 nan 8.380 nan 0.000 0.434 107 A N 0.351 123.161 122.820 -0.017 0.000 2.032 107 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 107 A C 0.178 177.653 177.584 -0.181 0.000 1.165 107 A CA 0.846 52.782 52.037 -0.169 0.000 0.645 107 A CB -0.315 18.455 19.000 -0.384 0.000 0.807 107 A HN 0.359 nan 8.150 nan 0.000 0.453 108 W N 0.253 121.556 121.300 0.005 0.000 2.311 108 W HA 0.385 5.045 4.660 0.000 0.000 0.317 108 W C 0.655 177.271 176.519 0.163 0.000 1.065 108 W CA -0.853 56.533 57.345 0.069 0.000 1.364 108 W CB 0.948 30.427 29.460 0.032 0.000 1.233 108 W HN 0.002 nan 8.180 nan 0.000 0.409 109 V N 3.822 123.907 119.914 0.285 0.000 2.255 109 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 109 V C 2.359 178.568 176.094 0.193 0.000 1.051 109 V CA 2.728 65.154 62.300 0.210 0.000 1.018 109 V CB -1.148 30.753 31.823 0.130 0.000 0.641 109 V HN 0.685 nan 8.190 nan 0.000 0.445 110 A N -1.034 121.904 122.820 0.197 0.000 1.978 110 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 110 A C 1.936 179.588 177.584 0.114 0.000 1.170 110 A CA 1.995 54.099 52.037 0.111 0.000 0.636 110 A CB -0.935 18.144 19.000 0.132 0.000 0.810 110 A HN 0.780 nan 8.150 nan 0.000 0.448 111 W N 0.759 122.102 121.300 0.073 0.000 2.355 111 W HA -0.227 4.433 4.660 -0.000 0.000 0.309 111 W C 2.404 178.924 176.519 0.002 0.000 1.206 111 W CA 2.215 59.565 57.345 0.009 0.000 1.284 111 W CB -0.240 29.186 29.460 -0.057 0.000 1.145 111 W HN 0.338 nan 8.180 nan 0.000 0.502 112 R N 0.581 121.214 120.500 0.222 0.000 2.103 112 R HA -0.265 4.075 4.340 -0.000 0.000 0.234 112 R C 2.058 178.179 176.300 -0.298 0.000 1.132 112 R CA 2.320 58.362 56.100 -0.096 0.000 0.925 112 R CB -1.067 29.340 30.300 0.177 0.000 0.842 112 R HN 0.148 nan 8.270 nan 0.000 0.430 113 N N 0.263 118.875 118.700 -0.146 0.000 2.021 113 N HA -0.198 4.542 4.740 -0.000 0.000 0.198 113 N C 1.762 177.128 175.510 -0.239 0.000 1.041 113 N CA 2.064 55.024 53.050 -0.150 0.000 0.862 113 N CB -0.220 38.221 38.487 -0.078 0.000 1.048 113 N HN 0.384 nan 8.380 nan 0.000 0.427 114 R N -1.467 118.847 120.500 -0.310 0.000 2.282 114 R HA 0.277 4.617 4.340 -0.000 0.000 0.195 114 R C 1.120 177.192 176.300 -0.380 0.000 0.909 114 R CA 0.285 56.112 56.100 -0.455 0.000 1.039 114 R CB 0.459 30.272 30.300 -0.813 0.000 1.015 114 R HN 0.289 nan 8.270 nan 0.000 0.513 115 c N -0.075 118.289 118.600 -0.393 0.000 3.449 115 c HA 0.197 4.767 4.570 -0.000 0.000 0.404 115 c C 0.850 174.635 174.090 -0.508 0.000 1.383 115 c CA -0.775 55.377 56.329 -0.295 0.000 1.936 115 c CB 0.117 42.496 42.510 -0.218 0.000 2.738 115 c HN 0.229 nan 8.230 nan 0.000 0.663 116 K N 1.727 121.548 120.400 -0.964 0.000 2.412 116 K HA 0.367 4.687 4.320 -0.000 0.000 0.284 116 K C 1.163 177.540 176.600 -0.372 0.000 1.046 116 K CA 1.178 56.890 56.287 -0.958 0.000 0.999 116 K CB -0.099 31.567 32.500 -1.390 0.000 0.941 116 K HN 0.569 nan 8.250 nan 0.000 0.474 117 G N 2.636 111.342 108.800 -0.157 0.000 2.162 117 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 117 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 117 G C 0.143 175.021 174.900 -0.036 0.000 0.976 117 G CA 0.707 45.771 45.100 -0.061 0.000 0.655 117 G HN 0.840 nan 8.290 nan 0.000 0.533 118 T N -2.181 112.356 114.554 -0.027 0.000 2.944 118 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 118 T C 0.034 174.777 174.700 0.072 0.000 1.010 118 T CA 0.200 62.313 62.100 0.022 0.000 1.025 118 T CB 1.967 70.857 68.868 0.038 0.000 1.079 118 T HN 0.158 nan 8.240 nan 0.000 0.516 119 D N 1.680 122.117 120.400 0.062 0.000 2.429 119 D HA 0.035 4.675 4.640 -0.000 0.000 0.253 119 D C 1.557 177.930 176.300 0.122 0.000 1.294 119 D CA -0.291 53.746 54.000 0.062 0.000 1.063 119 D CB -0.231 40.576 40.800 0.013 0.000 1.096 119 D HN 0.513 nan 8.370 nan 0.000 0.516 120 V N 1.510 121.550 119.914 0.210 0.000 2.719 120 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 120 V C 1.932 178.228 176.094 0.337 0.000 1.065 120 V CA 0.836 63.373 62.300 0.396 0.000 1.086 120 V CB -0.579 31.454 31.823 0.351 0.000 0.700 120 V HN 0.226 nan 8.190 nan 0.000 0.467 121 Q N 1.396 121.308 119.800 0.187 0.000 2.226 121 Q HA 0.054 4.394 4.340 -0.000 0.000 0.204 121 Q C 2.389 178.444 176.000 0.092 0.000 0.975 121 Q CA 1.982 57.870 55.803 0.141 0.000 0.866 121 Q CB -1.119 27.675 28.738 0.094 0.000 0.915 121 Q HN 0.763 nan 8.270 nan 0.000 0.440 122 A N -0.630 122.186 122.820 -0.006 0.000 1.997 122 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 122 A C 1.726 179.189 177.584 -0.202 0.000 1.172 122 A CA 1.509 53.447 52.037 -0.164 0.000 0.645 122 A CB -1.131 17.700 19.000 -0.282 0.000 0.813 122 A HN 0.581 nan 8.150 nan 0.000 0.454 123 W N 0.048 121.389 121.300 0.068 0.000 2.374 123 W HA -0.017 4.643 4.660 -0.000 0.000 0.288 123 W C 1.592 178.141 176.519 0.050 0.000 1.218 123 W CA 0.950 58.339 57.345 0.073 0.000 1.245 123 W CB -0.246 29.269 29.460 0.092 0.000 1.126 123 W HN 0.506 nan 8.180 nan 0.000 0.545 124 I N -1.382 119.330 120.570 0.237 0.000 3.856 124 I HA 0.319 4.489 4.170 -0.000 0.000 0.333 124 I C 0.657 176.823 176.117 0.081 0.000 1.525 124 I CA -0.475 60.911 61.300 0.143 0.000 1.173 124 I CB -0.367 37.713 38.000 0.134 0.000 1.175 124 I HN -0.248 nan 8.210 nan 0.000 0.424 125 R N 1.580 122.113 120.500 0.055 0.000 2.298 125 R HA 0.502 4.842 4.340 -0.000 0.000 0.310 125 R C 1.191 177.502 176.300 0.018 0.000 1.068 125 R CA 0.891 57.002 56.100 0.019 0.000 0.957 125 R CB 0.581 30.872 30.300 -0.015 0.000 1.003 125 R HN 0.553 nan 8.270 nan 0.000 0.454 126 G N 2.910 111.720 108.800 0.017 0.000 2.268 126 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.240 126 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.240 126 G C 0.174 175.085 174.900 0.019 0.000 1.010 126 G CA 0.028 45.136 45.100 0.014 0.000 0.618 126 G HN 0.725 nan 8.290 nan 0.000 0.516 127 c N 2.027 120.642 118.600 0.026 0.000 2.523 127 c HA 0.294 4.864 4.570 -0.000 0.000 0.406 127 c C 1.578 175.682 174.090 0.022 0.000 1.449 127 c CA -0.062 56.284 56.329 0.027 0.000 1.588 127 c CB -0.433 42.099 42.510 0.037 0.000 2.514 127 c HN 0.536 nan 8.230 nan 0.000 0.606 128 R N 3.088 123.599 120.500 0.017 0.000 2.540 128 R HA 0.249 4.589 4.340 -0.000 0.000 0.317 128 R C -0.170 176.139 176.300 0.015 0.000 1.233 128 R CA 0.043 56.151 56.100 0.014 0.000 1.003 128 R CB -0.255 30.051 30.300 0.010 0.000 1.034 128 R HN 0.716 nan 8.270 nan 0.000 0.483 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.074 42.059 0.025 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502