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 3hta_1_D DATA FIRST_RESID 7 DATA SEQUENCE PERRQRIIDA AIRVVGQKGI AGLSHRTVAA EADVPLGSTT YHFATLDDLM DATA SEQUENCE VAALRQANEG FARVVAAHPA LSDPEADLSG ELARVLGEWL GGDRTGVELE DATA SEQUENCE YELYLAALRR PALRPVAAEW AEGVGALLAA RTDPTTARAL VAVLDGICLQ DATA SEQUENCE VLLTDTPYDE EYAREVLTRL IPVPATRD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.346 177.300 0.077 0.000 1.155 7 P CA 0.000 63.134 63.100 0.056 0.000 0.800 7 P CB 0.000 31.718 31.700 0.030 0.000 0.726 8 E N 0.524 120.748 120.200 0.041 0.000 3.586 8 E HA 0.197 4.547 4.350 0.000 0.000 0.175 8 E C 0.896 177.466 176.600 -0.049 0.000 0.980 8 E CA -0.220 56.195 56.400 0.024 0.000 1.391 8 E CB -0.399 29.316 29.700 0.026 0.000 1.101 8 E HN 0.432 nan 8.360 nan 0.000 0.440 9 R N 0.702 121.138 120.500 -0.107 0.000 2.249 9 R HA -0.049 4.291 4.340 0.000 0.000 0.230 9 R C 1.028 177.183 176.300 -0.243 0.000 1.121 9 R CA 0.443 56.451 56.100 -0.153 0.000 0.997 9 R CB -0.328 29.882 30.300 -0.149 0.000 0.867 9 R HN 0.053 nan 8.270 nan 0.000 0.465 10 R N 1.031 121.298 120.500 -0.389 0.000 2.606 10 R HA -0.092 4.248 4.340 0.000 0.000 0.276 10 R C -0.223 176.042 176.300 -0.057 0.000 1.416 10 R CA 0.558 56.478 56.100 -0.300 0.000 1.064 10 R CB 0.241 30.420 30.300 -0.202 0.000 1.117 10 R HN 0.434 nan 8.270 nan 0.000 0.543 11 Q N 1.814 121.614 119.800 0.001 0.000 7.557 11 Q HA -0.038 4.302 4.340 0.000 0.000 0.353 11 Q C 0.563 176.585 176.000 0.036 0.000 0.935 11 Q CA 0.282 56.108 55.803 0.039 0.000 0.561 11 Q CB -0.365 28.385 28.738 0.020 0.000 0.368 11 Q HN 0.486 nan 8.270 nan 0.000 0.859 12 R N 0.803 121.309 120.500 0.010 0.000 2.115 12 R HA 0.244 4.584 4.340 0.000 0.000 0.230 12 R C 1.937 178.259 176.300 0.037 0.000 1.111 12 R CA 1.795 57.905 56.100 0.015 0.000 0.976 12 R CB -0.414 29.886 30.300 -0.001 0.000 0.870 12 R HN 0.555 nan 8.270 nan 0.000 0.445 13 I N -0.546 120.060 120.570 0.060 0.000 2.584 13 I HA -0.113 4.057 4.170 0.000 0.000 0.255 13 I C 1.754 177.953 176.117 0.138 0.000 1.145 13 I CA 0.850 62.228 61.300 0.130 0.000 1.462 13 I CB -0.164 37.980 38.000 0.239 0.000 1.102 13 I HN 0.025 nan 8.210 nan 0.000 0.433 14 I N 0.970 121.631 120.570 0.152 0.000 2.315 14 I HA -0.239 3.931 4.170 0.000 0.000 0.248 14 I C 1.869 178.010 176.117 0.040 0.000 1.117 14 I CA 1.271 62.629 61.300 0.097 0.000 1.404 14 I CB -0.408 37.669 38.000 0.129 0.000 1.071 14 I HN 0.192 nan 8.210 nan 0.000 0.419 15 D N 1.205 121.631 120.400 0.044 0.000 2.183 15 D HA -0.077 4.563 4.640 0.000 0.000 0.203 15 D C 2.231 178.542 176.300 0.018 0.000 0.969 15 D CA 1.267 55.283 54.000 0.028 0.000 0.842 15 D CB -0.077 40.740 40.800 0.027 0.000 0.957 15 D HN 0.307 nan 8.370 nan 0.000 0.484 16 A N 0.795 123.628 122.820 0.023 0.000 2.015 16 A HA 0.070 4.390 4.320 0.000 0.000 0.219 16 A C 2.247 179.830 177.584 -0.001 0.000 1.163 16 A CA 1.660 53.706 52.037 0.015 0.000 0.646 16 A CB -0.391 18.625 19.000 0.027 0.000 0.806 16 A HN 0.218 nan 8.150 nan 0.000 0.448 17 A N -0.241 122.570 122.820 -0.015 0.000 1.897 17 A HA 0.023 4.343 4.320 0.000 0.000 0.215 17 A C 1.906 179.470 177.584 -0.033 0.000 1.181 17 A CA 1.466 53.474 52.037 -0.047 0.000 0.620 17 A CB -0.488 18.453 19.000 -0.098 0.000 0.821 17 A HN 0.371 nan 8.150 nan 0.000 0.443 18 I N 0.046 120.606 120.570 -0.017 0.000 2.361 18 I HA -0.199 3.971 4.170 0.000 0.000 0.251 18 I C 2.582 178.696 176.117 -0.005 0.000 1.133 18 I CA 1.185 62.481 61.300 -0.006 0.000 1.413 18 I CB -0.277 37.728 38.000 0.008 0.000 1.073 18 I HN 0.253 nan 8.210 nan 0.000 0.424 19 R N -0.605 119.892 120.500 -0.004 0.000 2.062 19 R HA -0.043 4.297 4.340 0.000 0.000 0.229 19 R C 2.297 178.592 176.300 -0.007 0.000 1.128 19 R CA 1.286 57.384 56.100 -0.003 0.000 0.960 19 R CB -0.707 29.593 30.300 0.001 0.000 0.855 19 R HN 0.195 nan 8.270 nan 0.000 0.432 20 V N 1.105 121.013 119.914 -0.011 0.000 2.255 20 V HA -0.247 3.874 4.120 0.000 0.000 0.247 20 V C 2.499 178.583 176.094 -0.016 0.000 1.051 20 V CA 1.814 64.106 62.300 -0.014 0.000 1.018 20 V CB -0.477 31.333 31.823 -0.021 0.000 0.641 20 V HN 0.103 nan 8.190 nan 0.000 0.445 21 V N 0.914 120.816 119.914 -0.021 0.000 2.255 21 V HA -0.219 3.901 4.120 0.000 0.000 0.247 21 V C 2.675 178.763 176.094 -0.010 0.000 1.051 21 V CA 2.372 64.661 62.300 -0.018 0.000 1.018 21 V CB -1.560 30.251 31.823 -0.019 0.000 0.641 21 V HN 0.621 nan 8.190 nan 0.000 0.445 22 G N -1.576 107.219 108.800 -0.008 0.000 2.422 22 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 22 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 22 G C 1.586 176.480 174.900 -0.010 0.000 1.146 22 G CA 0.924 46.019 45.100 -0.008 0.000 0.769 22 G HN 0.462 nan 8.290 nan 0.000 0.547 23 Q N -0.303 119.491 119.800 -0.009 0.000 2.226 23 Q HA 0.105 4.445 4.340 0.000 0.000 0.199 23 Q C 1.877 177.872 176.000 -0.008 0.000 0.945 23 Q CA 0.950 56.748 55.803 -0.009 0.000 0.861 23 Q CB 0.117 28.850 28.738 -0.007 0.000 0.953 23 Q HN 0.337 nan 8.270 nan 0.000 0.490 24 K N -0.298 120.097 120.400 -0.009 0.000 2.358 24 K HA 0.246 4.566 4.320 0.000 0.000 0.200 24 K C -0.611 175.984 176.600 -0.009 0.000 1.030 24 K CA 0.603 56.885 56.287 -0.008 0.000 1.097 24 K CB 0.735 33.230 32.500 -0.008 0.000 0.862 24 K HN 0.345 nan 8.250 nan 0.000 0.534 25 G N 0.846 109.641 108.800 -0.009 0.000 2.722 25 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 25 G HA3 -0.240 3.720 3.960 0.000 0.000 0.686 25 G C 0.449 175.341 174.900 -0.013 0.000 1.282 25 G CA -0.219 44.876 45.100 -0.008 0.000 0.817 25 G HN 0.217 nan 8.290 nan 0.000 0.605 26 I N 1.333 121.895 120.570 -0.013 0.000 2.423 26 I HA -0.120 4.050 4.170 0.000 0.000 0.254 26 I C 2.671 178.772 176.117 -0.027 0.000 1.151 26 I CA 2.405 63.691 61.300 -0.023 0.000 1.421 26 I CB -0.147 37.840 38.000 -0.021 0.000 1.079 26 I HN 0.933 nan 8.210 nan 0.000 0.431 27 A N 0.134 122.943 122.820 -0.019 0.000 2.125 27 A HA -0.041 4.279 4.320 0.000 0.000 0.219 27 A C 1.955 179.528 177.584 -0.018 0.000 1.156 27 A CA 1.327 53.353 52.037 -0.018 0.000 0.671 27 A CB -0.930 18.063 19.000 -0.011 0.000 0.794 27 A HN 0.530 nan 8.150 nan 0.000 0.459 28 G N -0.902 107.886 108.800 -0.019 0.000 3.609 28 G HA2 0.446 4.406 3.960 0.000 0.000 0.280 28 G HA3 0.446 4.406 3.960 0.000 0.000 0.280 28 G C -0.006 174.878 174.900 -0.026 0.000 1.155 28 G CA -0.291 44.799 45.100 -0.017 0.000 0.876 28 G HN 0.349 nan 8.290 nan 0.000 0.535 29 L N 2.006 123.205 121.223 -0.040 0.000 2.309 29 L HA 0.682 5.022 4.340 0.000 0.000 0.282 29 L C -0.242 176.584 176.870 -0.073 0.000 1.036 29 L CA -0.404 54.397 54.840 -0.064 0.000 0.806 29 L CB 1.805 43.812 42.059 -0.086 0.000 1.220 29 L HN 0.261 nan 8.230 nan 0.000 0.429 30 S N 0.853 116.503 115.700 -0.083 0.000 2.580 30 S HA 0.237 4.707 4.470 0.000 0.000 0.281 30 S C 0.485 175.053 174.600 -0.053 0.000 1.129 30 S CA -0.921 57.235 58.200 -0.073 0.000 0.862 30 S CB 0.869 64.068 63.200 -0.001 0.000 1.090 30 S HN 0.675 nan 8.310 nan 0.000 0.451 31 H N 1.171 120.256 119.070 0.025 0.000 2.394 31 H HA -0.146 4.411 4.556 0.000 0.000 0.297 31 H C 2.166 177.525 175.328 0.053 0.000 1.113 31 H CA 2.491 58.572 56.048 0.055 0.000 1.277 31 H CB 0.012 29.815 29.762 0.070 0.000 1.370 31 H HN 0.665 nan 8.280 nan 0.000 0.506 32 R N 0.366 120.957 120.500 0.152 0.000 2.062 32 R HA -0.066 4.274 4.340 0.000 0.000 0.226 32 R C 2.550 178.888 176.300 0.062 0.000 1.125 32 R CA 1.824 57.982 56.100 0.096 0.000 0.966 32 R CB -0.915 29.428 30.300 0.072 0.000 0.861 32 R HN 0.099 nan 8.270 nan 0.000 0.433 33 T N -0.755 113.824 114.554 0.041 0.000 2.915 33 T HA 0.011 4.361 4.350 0.000 0.000 0.269 33 T C 1.452 176.164 174.700 0.019 0.000 1.071 33 T CA 1.247 63.360 62.100 0.021 0.000 1.132 33 T CB -0.081 68.790 68.868 0.005 0.000 0.878 33 T HN 0.081 nan 8.240 nan 0.000 0.479 34 V N 1.349 121.276 119.914 0.022 0.000 2.300 34 V HA 0.100 4.220 4.120 0.000 0.000 0.241 34 V C 2.978 179.104 176.094 0.054 0.000 1.034 34 V CA 1.334 63.648 62.300 0.024 0.000 1.021 34 V CB -1.371 30.459 31.823 0.012 0.000 0.662 34 V HN 0.529 nan 8.190 nan 0.000 0.458 35 A N 0.591 123.461 122.820 0.085 0.000 1.894 35 A HA -0.352 3.968 4.320 0.000 0.000 0.220 35 A C 2.408 180.028 177.584 0.060 0.000 1.237 35 A CA 3.244 55.335 52.037 0.090 0.000 0.660 35 A CB -1.196 17.866 19.000 0.103 0.000 0.835 35 A HN 0.650 nan 8.150 nan 0.000 0.461 36 A N -0.845 122.004 122.820 0.048 0.000 1.841 36 A HA -0.190 4.130 4.320 0.000 0.000 0.216 36 A C 1.969 179.570 177.584 0.028 0.000 1.199 36 A CA 2.377 54.435 52.037 0.034 0.000 0.621 36 A CB -0.751 18.267 19.000 0.029 0.000 0.835 36 A HN 0.584 nan 8.150 nan 0.000 0.445 37 E N 0.241 120.456 120.200 0.025 0.000 2.171 37 E HA -0.143 4.207 4.350 0.000 0.000 0.197 37 E C 1.688 178.302 176.600 0.022 0.000 0.997 37 E CA 1.691 58.103 56.400 0.019 0.000 0.810 37 E CB -0.408 29.300 29.700 0.013 0.000 0.738 37 E HN 0.506 nan 8.360 nan 0.000 0.467 38 A N -0.311 122.527 122.820 0.030 0.000 2.178 38 A HA 0.042 4.362 4.320 0.000 0.000 0.211 38 A C 0.559 178.159 177.584 0.027 0.000 1.157 38 A CA 0.753 52.808 52.037 0.031 0.000 0.780 38 A CB 0.089 19.115 19.000 0.044 0.000 0.828 38 A HN 0.289 nan 8.150 nan 0.000 0.476 39 D N -2.326 118.091 120.400 0.028 0.000 2.760 39 D HA -0.143 4.497 4.640 0.000 0.000 0.244 39 D C -0.286 176.030 176.300 0.027 0.000 1.096 39 D CA 1.045 55.060 54.000 0.024 0.000 0.716 39 D CB -1.645 39.166 40.800 0.018 0.000 1.075 39 D HN 0.973 nan 8.370 nan 0.000 0.434 40 V N -0.391 119.546 119.914 0.038 0.000 3.160 40 V HA 0.831 4.951 4.120 0.000 0.000 0.310 40 V C -2.281 173.844 176.094 0.051 0.000 1.181 40 V CA -1.329 60.997 62.300 0.043 0.000 1.047 40 V CB 2.024 33.877 31.823 0.051 0.000 1.068 40 V HN -0.041 nan 8.190 nan 0.000 0.441 41 P HA 0.182 nan 4.420 nan 0.000 0.275 41 P C 0.491 177.834 177.300 0.071 0.000 1.228 41 P CA -0.013 63.117 63.100 0.049 0.000 0.786 41 P CB 1.630 33.351 31.700 0.035 0.000 0.927 42 L N 2.800 124.063 121.223 0.066 0.000 2.551 42 L HA -0.067 4.273 4.340 0.000 0.000 0.230 42 L C 2.023 178.943 176.870 0.084 0.000 1.163 42 L CA 2.146 57.036 54.840 0.082 0.000 0.826 42 L CB -1.256 40.841 42.059 0.062 0.000 0.943 42 L HN 0.585 nan 8.230 nan 0.000 0.452 43 G N -2.106 106.737 108.800 0.072 0.000 2.439 43 G HA2 -0.154 3.806 3.960 0.000 0.000 0.212 43 G HA3 -0.154 3.806 3.960 0.000 0.000 0.212 43 G C 1.497 176.480 174.900 0.138 0.000 1.199 43 G CA 0.552 45.695 45.100 0.072 0.000 0.807 43 G HN 0.408 nan 8.290 nan 0.000 0.537 44 S N 0.631 116.419 115.700 0.148 0.000 2.378 44 S HA -0.226 4.244 4.470 0.000 0.000 0.229 44 S C 2.520 177.338 174.600 0.363 0.000 1.052 44 S CA 2.086 60.443 58.200 0.262 0.000 1.084 44 S CB -0.737 62.571 63.200 0.180 0.000 0.950 44 S HN 0.488 nan 8.310 nan 0.000 0.440 45 T N 1.851 116.575 114.554 0.282 0.000 2.607 45 T HA -0.125 4.225 4.350 0.000 0.000 0.267 45 T C 1.982 176.910 174.700 0.380 0.000 1.049 45 T CA 1.902 64.232 62.100 0.384 0.000 1.162 45 T CB -0.951 68.164 68.868 0.411 0.000 0.863 45 T HN 0.490 nan 8.240 nan 0.000 0.424 46 T N 0.582 115.256 114.554 0.200 0.000 3.025 46 T HA -0.067 4.283 4.350 0.000 0.000 0.270 46 T C 1.437 176.191 174.700 0.091 0.000 1.126 46 T CA 0.803 62.907 62.100 0.006 0.000 1.105 46 T CB -0.322 68.486 68.868 -0.100 0.000 0.884 46 T HN 0.506 nan 8.240 nan 0.000 0.522 47 Y N 1.046 121.357 120.300 0.019 0.000 2.262 47 Y HA 0.093 4.644 4.550 0.000 0.000 0.295 47 Y C 2.027 177.814 175.900 -0.188 0.000 1.121 47 Y CA 0.873 58.925 58.100 -0.079 0.000 1.144 47 Y CB -0.212 38.192 38.460 -0.094 0.000 1.043 47 Y HN 0.249 nan 8.280 nan 0.000 0.528 48 H N -1.549 117.341 119.070 -0.300 0.000 2.551 48 H HA 0.142 4.698 4.556 0.000 0.000 0.266 48 H C 0.569 175.388 175.328 -0.849 0.000 0.977 48 H CA 1.604 57.256 56.048 -0.659 0.000 1.163 48 H CB 0.042 29.383 29.762 -0.703 0.000 1.381 48 H HN 0.406 nan 8.280 nan 0.000 0.581 49 F N -2.624 117.381 119.950 0.092 0.000 2.754 49 F HA 0.331 4.858 4.527 0.000 0.000 0.316 49 F C 1.810 177.665 175.800 0.092 0.000 0.959 49 F CA 0.311 58.377 58.000 0.110 0.000 1.148 49 F CB 0.540 39.656 39.000 0.193 0.000 0.951 49 F HN 0.053 nan 8.300 nan 0.000 0.625 50 A N 0.895 123.843 122.820 0.213 0.000 4.176 50 A HA -0.286 4.034 4.320 0.000 0.000 0.267 50 A C 0.720 178.374 177.584 0.117 0.000 0.896 50 A CA 1.990 54.076 52.037 0.081 0.000 1.058 50 A CB -2.423 16.600 19.000 0.038 0.000 1.051 50 A HN 0.666 nan 8.150 nan 0.000 0.794 51 T N -5.923 108.810 114.554 0.297 0.000 2.840 51 T HA 0.575 4.925 4.350 0.000 0.000 0.317 51 T C 0.351 175.272 174.700 0.368 0.000 1.401 51 T CA 0.025 62.311 62.100 0.309 0.000 1.028 51 T CB 0.799 69.755 68.868 0.148 0.000 1.317 51 T HN 1.266 nan 8.240 nan 0.000 0.495 52 L N 1.062 122.424 121.223 0.231 0.000 2.093 52 L HA 0.110 4.450 4.340 0.000 0.000 0.208 52 L C 1.956 178.764 176.870 -0.104 0.000 1.085 52 L CA 2.020 56.802 54.840 -0.098 0.000 0.755 52 L CB -0.932 41.082 42.059 -0.074 0.000 0.904 52 L HN 0.796 nan 8.230 nan 0.000 0.435 53 D N -0.101 120.285 120.400 -0.023 0.000 2.104 53 D HA -0.197 4.443 4.640 0.000 0.000 0.194 53 D C 1.719 177.992 176.300 -0.044 0.000 0.994 53 D CA 1.523 55.501 54.000 -0.036 0.000 0.830 53 D CB -0.241 40.557 40.800 -0.004 0.000 0.959 53 D HN 0.387 nan 8.370 nan 0.000 0.452 54 D N -0.022 120.389 120.400 0.018 0.000 2.221 54 D HA -0.124 4.517 4.640 0.000 0.000 0.204 54 D C 2.051 178.277 176.300 -0.122 0.000 0.982 54 D CA 0.242 54.287 54.000 0.075 0.000 0.857 54 D CB -0.185 40.766 40.800 0.251 0.000 0.934 54 D HN 0.164 nan 8.370 nan 0.000 0.475 55 L N -0.156 120.828 121.223 -0.399 0.000 2.044 55 L HA 0.017 4.357 4.340 0.000 0.000 0.205 55 L C 2.093 178.656 176.870 -0.511 0.000 1.075 55 L CA 1.451 55.734 54.840 -0.929 0.000 0.747 55 L CB -0.388 41.205 42.059 -0.777 0.000 0.903 55 L HN -0.051 nan 8.230 nan 0.000 0.435 56 M N -1.895 117.531 119.600 -0.290 0.000 2.254 56 M HA -0.147 4.333 4.480 0.000 0.000 0.265 56 M C 2.082 178.311 176.300 -0.118 0.000 1.066 56 M CA 1.054 56.246 55.300 -0.180 0.000 1.123 56 M CB -0.220 32.302 32.600 -0.130 0.000 1.388 56 M HN 0.137 nan 8.290 nan 0.000 0.425 57 V N 0.520 120.377 119.914 -0.094 0.000 2.332 57 V HA -0.284 3.836 4.120 0.000 0.000 0.248 57 V C 2.583 178.667 176.094 -0.017 0.000 1.055 57 V CA 2.177 64.456 62.300 -0.035 0.000 1.038 57 V CB -1.036 30.786 31.823 -0.002 0.000 0.651 57 V HN 0.529 nan 8.190 nan 0.000 0.450 58 A N -0.479 122.319 122.820 -0.037 0.000 1.968 58 A HA 0.043 4.363 4.320 0.000 0.000 0.217 58 A C 2.355 179.934 177.584 -0.009 0.000 1.169 58 A CA 1.646 53.693 52.037 0.016 0.000 0.638 58 A CB -0.571 18.487 19.000 0.098 0.000 0.812 58 A HN 0.555 nan 8.150 nan 0.000 0.446 59 A N -0.595 122.181 122.820 -0.073 0.000 1.968 59 A HA 0.074 4.394 4.320 0.000 0.000 0.217 59 A C 2.057 179.637 177.584 -0.008 0.000 1.169 59 A CA 1.572 53.580 52.037 -0.048 0.000 0.638 59 A CB -0.424 18.522 19.000 -0.090 0.000 0.812 59 A HN 0.647 nan 8.150 nan 0.000 0.446 60 L N -0.538 120.681 121.223 -0.007 0.000 2.131 60 L HA 0.103 4.444 4.340 0.000 0.000 0.206 60 L C 2.263 179.162 176.870 0.048 0.000 1.087 60 L CA 2.019 56.872 54.840 0.022 0.000 0.767 60 L CB -0.627 41.441 42.059 0.014 0.000 0.917 60 L HN 0.358 nan 8.230 nan 0.000 0.441 61 R N -0.641 119.887 120.500 0.046 0.000 2.096 61 R HA -0.205 4.135 4.340 0.000 0.000 0.235 61 R C 2.415 178.758 176.300 0.071 0.000 1.127 61 R CA 1.922 58.060 56.100 0.064 0.000 0.968 61 R CB -0.287 30.049 30.300 0.060 0.000 0.861 61 R HN 0.651 nan 8.270 nan 0.000 0.440 62 Q N -0.841 118.996 119.800 0.063 0.000 2.096 62 Q HA -0.051 4.289 4.340 0.000 0.000 0.197 62 Q C 1.908 177.956 176.000 0.080 0.000 0.964 62 Q CA 1.352 57.195 55.803 0.068 0.000 0.838 62 Q CB -0.131 28.641 28.738 0.057 0.000 0.906 62 Q HN 0.420 nan 8.270 nan 0.000 0.444 63 A N 1.239 124.104 122.820 0.076 0.000 1.908 63 A HA -0.221 4.099 4.320 0.000 0.000 0.218 63 A C 1.768 179.432 177.584 0.135 0.000 1.181 63 A CA 1.659 53.755 52.037 0.098 0.000 0.627 63 A CB -0.807 18.243 19.000 0.082 0.000 0.818 63 A HN 0.460 nan 8.150 nan 0.000 0.445 64 N N 0.217 118.987 118.700 0.116 0.000 2.417 64 N HA -0.154 4.587 4.740 0.000 0.000 0.187 64 N C 1.357 176.979 175.510 0.187 0.000 1.027 64 N CA 1.279 54.413 53.050 0.140 0.000 0.891 64 N CB -0.380 38.192 38.487 0.142 0.000 0.956 64 N HN 0.692 nan 8.380 nan 0.000 0.442 65 E N -0.427 119.867 120.200 0.157 0.000 2.268 65 E HA -0.058 4.292 4.350 0.000 0.000 0.195 65 E C 1.905 178.617 176.600 0.186 0.000 0.995 65 E CA 0.674 57.164 56.400 0.149 0.000 0.836 65 E CB -0.105 29.661 29.700 0.111 0.000 0.763 65 E HN 0.388 nan 8.360 nan 0.000 0.491 66 G N 1.118 110.065 108.800 0.245 0.000 2.524 66 G HA2 -0.300 3.660 3.960 0.000 0.000 0.215 66 G HA3 -0.300 3.660 3.960 0.000 0.000 0.215 66 G C 1.300 176.454 174.900 0.423 0.000 1.239 66 G CA 0.538 45.842 45.100 0.340 0.000 0.798 66 G HN 0.277 nan 8.290 nan 0.000 0.557 67 F N 2.430 122.534 119.950 0.256 0.000 2.126 67 F HA -0.035 4.492 4.527 0.000 0.000 0.299 67 F C 2.873 178.678 175.800 0.009 0.000 1.096 67 F CA 1.604 59.499 58.000 -0.174 0.000 1.255 67 F CB -0.157 38.489 39.000 -0.590 0.000 0.997 67 F HN 0.228 nan 8.300 nan 0.000 0.479 68 A N 0.175 123.157 122.820 0.271 0.000 1.940 68 A HA -0.240 4.080 4.320 0.000 0.000 0.219 68 A C 2.260 179.889 177.584 0.075 0.000 1.176 68 A CA 1.797 53.936 52.037 0.171 0.000 0.631 68 A CB -0.842 18.260 19.000 0.170 0.000 0.814 68 A HN 0.482 nan 8.150 nan 0.000 0.446 69 R N -0.527 120.027 120.500 0.091 0.000 2.092 69 R HA -0.071 4.269 4.340 0.000 0.000 0.231 69 R C 1.770 178.098 176.300 0.046 0.000 1.119 69 R CA 1.609 57.751 56.100 0.070 0.000 0.970 69 R CB -0.339 30.015 30.300 0.090 0.000 0.864 69 R HN 0.294 nan 8.270 nan 0.000 0.440 70 V N -0.103 119.821 119.914 0.017 0.000 2.515 70 V HA -0.160 3.960 4.120 0.000 0.000 0.250 70 V C 2.087 178.189 176.094 0.013 0.000 1.058 70 V CA 1.316 63.620 62.300 0.008 0.000 1.064 70 V CB 0.095 31.863 31.823 -0.091 0.000 0.675 70 V HN 0.191 nan 8.190 nan 0.000 0.461 71 V N 0.270 120.122 119.914 -0.103 0.000 2.719 71 V HA -0.080 4.040 4.120 0.000 0.000 0.252 71 V C 2.554 178.670 176.094 0.037 0.000 1.065 71 V CA 1.509 63.776 62.300 -0.055 0.000 1.086 71 V CB -0.705 31.079 31.823 -0.065 0.000 0.700 71 V HN 0.537 nan 8.190 nan 0.000 0.467 72 A N -0.028 122.811 122.820 0.033 0.000 2.066 72 A HA 0.203 4.523 4.320 0.000 0.000 0.218 72 A C 2.038 179.634 177.584 0.021 0.000 1.157 72 A CA 1.283 53.337 52.037 0.029 0.000 0.670 72 A CB -0.280 18.736 19.000 0.026 0.000 0.804 72 A HN 0.543 nan 8.150 nan 0.000 0.453 73 A N -1.394 121.441 122.820 0.026 0.000 2.415 73 A HA 0.271 4.591 4.320 0.000 0.000 0.248 73 A C 0.422 177.885 177.584 -0.203 0.000 1.299 73 A CA -0.178 51.823 52.037 -0.060 0.000 0.899 73 A CB -0.288 18.672 19.000 -0.067 0.000 0.997 73 A HN 0.501 nan 8.150 nan 0.000 0.506 74 H N -0.543 118.511 119.070 -0.026 0.000 2.439 74 H HA 0.164 4.720 4.556 0.000 0.000 0.230 74 H C -2.148 173.169 175.328 -0.017 0.000 1.420 74 H CA -1.173 54.862 56.048 -0.022 0.000 1.305 74 H CB 0.722 30.464 29.762 -0.033 0.000 1.667 74 H HN 0.231 nan 8.280 nan 0.000 0.515 75 P HA -0.146 nan 4.420 nan 0.000 0.218 75 P C 1.624 178.943 177.300 0.032 0.000 1.146 75 P CA 1.197 64.311 63.100 0.023 0.000 0.813 75 P CB 0.282 31.981 31.700 -0.002 0.000 0.778 76 A N -0.984 121.863 122.820 0.045 0.000 2.194 76 A HA -0.177 4.143 4.320 0.000 0.000 0.220 76 A C 1.929 179.540 177.584 0.044 0.000 1.162 76 A CA 1.097 53.161 52.037 0.046 0.000 0.674 76 A CB -1.442 17.596 19.000 0.064 0.000 0.789 76 A HN 0.117 nan 8.150 nan 0.000 0.470 77 L N -0.746 120.508 121.223 0.052 0.000 2.275 77 L HA 0.038 4.378 4.340 0.000 0.000 0.215 77 L C 1.376 178.255 176.870 0.015 0.000 1.119 77 L CA 1.673 56.532 54.840 0.030 0.000 0.790 77 L CB -0.310 41.767 42.059 0.029 0.000 0.919 77 L HN 0.242 nan 8.230 nan 0.000 0.443 78 S N -1.073 114.636 115.700 0.015 0.000 2.526 78 S HA 0.178 4.648 4.470 0.000 0.000 0.245 78 S C -0.270 174.334 174.600 0.006 0.000 1.103 78 S CA -0.445 57.758 58.200 0.006 0.000 1.095 78 S CB -0.024 63.178 63.200 0.004 0.000 0.826 78 S HN 0.231 nan 8.310 nan 0.000 0.468 79 D N 2.171 122.576 120.400 0.009 0.000 2.440 79 D HA 0.278 4.918 4.640 0.000 0.000 0.252 79 D C -1.872 174.432 176.300 0.006 0.000 1.180 79 D CA -2.116 51.889 54.000 0.008 0.000 0.894 79 D CB 1.819 42.625 40.800 0.011 0.000 1.111 79 D HN -0.023 nan 8.370 nan 0.000 0.544 80 P HA -0.142 nan 4.420 nan 0.000 0.224 80 P C 0.618 177.920 177.300 0.004 0.000 1.142 80 P CA 0.828 63.929 63.100 0.002 0.000 0.778 80 P CB 0.670 32.370 31.700 0.000 0.000 0.764 81 E N -0.370 119.833 120.200 0.005 0.000 2.276 81 E HA 0.132 4.482 4.350 0.000 0.000 0.193 81 E C 1.250 177.855 176.600 0.009 0.000 0.983 81 E CA 0.089 56.492 56.400 0.006 0.000 0.861 81 E CB -0.304 29.399 29.700 0.005 0.000 0.817 81 E HN 0.193 nan 8.360 nan 0.000 0.485 82 A N 1.882 124.709 122.820 0.011 0.000 2.386 82 A HA 0.063 4.383 4.320 0.000 0.000 0.248 82 A C -0.093 177.500 177.584 0.015 0.000 1.082 82 A CA -0.284 51.763 52.037 0.016 0.000 0.789 82 A CB 0.173 19.187 19.000 0.023 0.000 1.025 82 A HN -0.065 nan 8.150 nan 0.000 0.490 83 D N 1.441 121.851 120.400 0.017 0.000 2.352 83 D HA 0.198 4.838 4.640 0.000 0.000 0.245 83 D C 0.946 177.254 176.300 0.014 0.000 1.224 83 D CA -0.401 53.607 54.000 0.014 0.000 0.879 83 D CB 0.383 41.192 40.800 0.014 0.000 1.057 83 D HN 0.329 nan 8.370 nan 0.000 0.491 84 L N 3.639 124.867 121.223 0.009 0.000 2.021 84 L HA -0.225 4.115 4.340 0.000 0.000 0.215 84 L C 1.986 178.860 176.870 0.006 0.000 1.074 84 L CA 1.881 56.725 54.840 0.006 0.000 0.760 84 L CB -0.767 41.292 42.059 0.000 0.000 0.889 84 L HN 0.430 nan 8.230 nan 0.000 0.433 85 S N -0.358 115.345 115.700 0.005 0.000 2.356 85 S HA -0.113 4.357 4.470 0.000 0.000 0.223 85 S C 1.926 176.535 174.600 0.015 0.000 1.032 85 S CA 1.077 59.281 58.200 0.006 0.000 1.005 85 S CB -1.175 62.024 63.200 -0.002 0.000 0.867 85 S HN 0.702 nan 8.310 nan 0.000 0.449 86 G N 1.301 110.111 108.800 0.017 0.000 2.459 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 86 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 86 G C 1.348 176.268 174.900 0.033 0.000 1.183 86 G CA 1.336 46.452 45.100 0.027 0.000 0.776 86 G HN 0.484 nan 8.290 nan 0.000 0.552 87 E N -0.196 120.021 120.200 0.028 0.000 2.077 87 E HA -0.059 4.291 4.350 0.000 0.000 0.193 87 E C 2.413 178.990 176.600 -0.038 0.000 0.989 87 E CA 0.414 56.827 56.400 0.022 0.000 0.800 87 E CB -0.421 29.303 29.700 0.039 0.000 0.746 87 E HN 0.220 nan 8.360 nan 0.000 0.452 88 L N 0.208 121.421 121.223 -0.017 0.000 2.079 88 L HA -0.059 4.281 4.340 0.000 0.000 0.210 88 L C 2.130 179.011 176.870 0.018 0.000 1.081 88 L CA 1.987 56.817 54.840 -0.016 0.000 0.752 88 L CB -1.152 40.915 42.059 0.014 0.000 0.896 88 L HN 0.234 nan 8.230 nan 0.000 0.433 89 A N -1.408 121.449 122.820 0.061 0.000 2.119 89 A HA -0.117 4.203 4.320 0.000 0.000 0.217 89 A C 2.385 180.077 177.584 0.179 0.000 1.153 89 A CA 0.829 52.964 52.037 0.164 0.000 0.692 89 A CB -0.328 18.753 19.000 0.135 0.000 0.799 89 A HN 0.382 nan 8.150 nan 0.000 0.458 90 R N -0.868 119.662 120.500 0.050 0.000 2.066 90 R HA -0.002 4.338 4.340 0.000 0.000 0.224 90 R C 1.988 178.214 176.300 -0.124 0.000 1.122 90 R CA 1.203 57.317 56.100 0.023 0.000 0.974 90 R CB -0.526 29.796 30.300 0.036 0.000 0.871 90 R HN 0.348 nan 8.270 nan 0.000 0.435 91 V N 2.064 121.773 119.914 -0.343 0.000 2.324 91 V HA -0.259 3.862 4.120 0.000 0.000 0.250 91 V C 2.385 178.366 176.094 -0.187 0.000 1.060 91 V CA 1.719 63.758 62.300 -0.434 0.000 1.042 91 V CB -0.441 31.117 31.823 -0.442 0.000 0.650 91 V HN 0.299 nan 8.190 nan 0.000 0.450 92 L N 0.026 121.202 121.223 -0.079 0.000 2.056 92 L HA -0.073 4.267 4.340 0.000 0.000 0.207 92 L C 2.634 179.344 176.870 -0.267 0.000 1.078 92 L CA 1.740 56.537 54.840 -0.072 0.000 0.749 92 L CB -1.150 40.850 42.059 -0.097 0.000 0.901 92 L HN 0.487 nan 8.230 nan 0.000 0.433 93 G N -0.695 107.977 108.800 -0.212 0.000 2.408 93 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 93 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 93 G C 1.467 176.360 174.900 -0.012 0.000 1.150 93 G CA 0.614 45.658 45.100 -0.092 0.000 0.776 93 G HN 0.387 nan 8.290 nan 0.000 0.542 94 E N -0.763 119.453 120.200 0.026 0.000 2.028 94 E HA -0.145 4.205 4.350 0.000 0.000 0.191 94 E C 2.069 178.694 176.600 0.041 0.000 0.988 94 E CA 0.802 57.233 56.400 0.052 0.000 0.799 94 E CB -0.278 29.485 29.700 0.105 0.000 0.755 94 E HN 0.495 nan 8.360 nan 0.000 0.447 95 W N 1.460 122.680 121.300 -0.134 0.000 2.317 95 W HA -0.221 4.439 4.660 0.000 0.000 0.318 95 W C 1.945 178.414 176.519 -0.082 0.000 1.227 95 W CA 1.808 59.087 57.345 -0.109 0.000 1.269 95 W CB -0.549 28.836 29.460 -0.124 0.000 1.155 95 W HN 0.088 nan 8.180 nan 0.000 0.484 96 L N 0.110 121.283 121.223 -0.084 0.000 2.131 96 L HA -0.085 4.255 4.340 0.000 0.000 0.210 96 L C 2.485 179.212 176.870 -0.237 0.000 1.092 96 L CA 1.330 56.007 54.840 -0.271 0.000 0.759 96 L CB -1.403 40.526 42.059 -0.217 0.000 0.903 96 L HN 0.228 nan 8.230 nan 0.000 0.435 97 G N -0.477 108.239 108.800 -0.140 0.000 2.848 97 G HA2 0.111 4.072 3.960 0.000 0.000 0.208 97 G HA3 0.111 4.072 3.960 0.000 0.000 0.208 97 G C 0.803 175.636 174.900 -0.111 0.000 1.152 97 G CA 0.377 45.425 45.100 -0.087 0.000 0.789 97 G HN 0.409 nan 8.290 nan 0.000 0.531 98 G N -0.201 108.488 108.800 -0.184 0.000 2.535 98 G HA2 0.346 4.306 3.960 0.000 0.000 0.282 98 G HA3 0.346 4.306 3.960 0.000 0.000 0.282 98 G C -0.621 174.175 174.900 -0.174 0.000 1.350 98 G CA -0.410 44.590 45.100 -0.168 0.000 1.039 98 G HN 0.161 nan 8.290 nan 0.000 0.509 99 D N -1.223 119.093 120.400 -0.140 0.000 2.570 99 D HA -0.027 4.613 4.640 0.000 0.000 0.243 99 D C 1.622 177.825 176.300 -0.162 0.000 1.171 99 D CA 0.130 54.059 54.000 -0.119 0.000 0.879 99 D CB 0.713 41.461 40.800 -0.087 0.000 1.143 99 D HN 0.390 nan 8.370 nan 0.000 0.511 100 R N 2.285 122.700 120.500 -0.141 0.000 2.081 100 R HA -0.134 4.206 4.340 0.000 0.000 0.235 100 R C 1.777 177.997 176.300 -0.134 0.000 1.131 100 R CA 1.919 57.925 56.100 -0.157 0.000 0.960 100 R CB -0.376 29.854 30.300 -0.116 0.000 0.856 100 R HN 0.519 nan 8.270 nan 0.000 0.436 101 T N -0.704 113.795 114.554 -0.092 0.000 2.803 101 T HA -0.086 4.264 4.350 0.000 0.000 0.269 101 T C 1.593 176.253 174.700 -0.066 0.000 1.052 101 T CA 1.388 63.449 62.100 -0.066 0.000 1.136 101 T CB -0.456 68.385 68.868 -0.045 0.000 0.864 101 T HN 0.616 nan 8.240 nan 0.000 0.467 102 G N 0.618 109.366 108.800 -0.087 0.000 2.403 102 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 102 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 102 G C 1.673 176.510 174.900 -0.105 0.000 1.154 102 G CA 0.589 45.646 45.100 -0.073 0.000 0.784 102 G HN 0.435 nan 8.290 nan 0.000 0.538 103 V N 0.678 120.449 119.914 -0.238 0.000 2.307 103 V HA -0.150 3.970 4.120 0.000 0.000 0.245 103 V C 2.639 178.645 176.094 -0.147 0.000 1.045 103 V CA 2.121 64.177 62.300 -0.407 0.000 1.024 103 V CB -0.499 30.924 31.823 -0.668 0.000 0.651 103 V HN 0.428 nan 8.190 nan 0.000 0.449 104 E N 0.343 120.481 120.200 -0.104 0.000 2.051 104 E HA -0.241 4.109 4.350 0.000 0.000 0.192 104 E C 2.165 178.801 176.600 0.061 0.000 0.991 104 E CA 1.709 58.102 56.400 -0.012 0.000 0.799 104 E CB -0.275 29.405 29.700 -0.033 0.000 0.748 104 E HN 0.646 nan 8.360 nan 0.000 0.449 105 L N 0.174 121.416 121.223 0.032 0.000 2.141 105 L HA -0.068 4.272 4.340 0.000 0.000 0.209 105 L C 2.151 179.070 176.870 0.082 0.000 1.094 105 L CA 1.854 56.721 54.840 0.045 0.000 0.763 105 L CB -0.509 41.561 42.059 0.019 0.000 0.908 105 L HN 0.003 nan 8.230 nan 0.000 0.437 106 E N -1.070 119.200 120.200 0.117 0.000 2.072 106 E HA -0.285 4.065 4.350 0.000 0.000 0.191 106 E C 2.116 178.823 176.600 0.179 0.000 0.985 106 E CA 1.295 57.795 56.400 0.167 0.000 0.801 106 E CB -0.419 29.453 29.700 0.286 0.000 0.750 106 E HN 0.657 nan 8.360 nan 0.000 0.452 107 Y N 0.921 121.286 120.300 0.109 0.000 2.439 107 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 107 Y C 2.157 178.123 175.900 0.109 0.000 1.130 107 Y CA 1.572 59.733 58.100 0.101 0.000 1.254 107 Y CB 0.267 38.797 38.460 0.117 0.000 1.000 107 Y HN 0.147 nan 8.280 nan 0.000 0.554 108 E N -0.158 120.147 120.200 0.174 0.000 2.107 108 E HA -0.162 4.188 4.350 0.000 0.000 0.191 108 E C 1.942 178.560 176.600 0.030 0.000 0.982 108 E CA 0.985 57.440 56.400 0.093 0.000 0.809 108 E CB -0.135 29.604 29.700 0.066 0.000 0.756 108 E HN 0.488 nan 8.360 nan 0.000 0.459 109 L N 0.077 121.317 121.223 0.029 0.000 2.072 109 L HA -0.146 4.194 4.340 0.000 0.000 0.205 109 L C 2.457 179.315 176.870 -0.020 0.000 1.079 109 L CA 1.061 55.900 54.840 -0.003 0.000 0.752 109 L CB -0.568 41.495 42.059 0.006 0.000 0.906 109 L HN 0.264 nan 8.230 nan 0.000 0.436 110 Y N 1.101 121.296 120.300 -0.174 0.000 2.053 110 Y HA -0.291 4.259 4.550 0.000 0.000 0.277 110 Y C 2.280 178.032 175.900 -0.247 0.000 1.159 110 Y CA 1.715 59.651 58.100 -0.273 0.000 1.125 110 Y CB -0.411 37.737 38.460 -0.520 0.000 0.969 110 Y HN -0.011 nan 8.280 nan 0.000 0.492 111 L N 0.015 121.081 121.223 -0.261 0.000 2.362 111 L HA -0.145 4.195 4.340 0.000 0.000 0.219 111 L C 2.615 179.371 176.870 -0.190 0.000 1.134 111 L CA 0.754 55.430 54.840 -0.273 0.000 0.807 111 L CB -0.878 41.131 42.059 -0.084 0.000 0.927 111 L HN 0.382 nan 8.230 nan 0.000 0.447 112 A N 0.320 123.057 122.820 -0.138 0.000 2.125 112 A HA -0.108 4.212 4.320 0.000 0.000 0.219 112 A C 2.453 179.964 177.584 -0.122 0.000 1.156 112 A CA 1.375 53.352 52.037 -0.101 0.000 0.671 112 A CB -0.437 18.519 19.000 -0.074 0.000 0.794 112 A HN 0.394 nan 8.150 nan 0.000 0.459 113 A N -0.669 122.041 122.820 -0.182 0.000 2.216 113 A HA 0.096 4.416 4.320 0.000 0.000 0.214 113 A C 1.886 179.381 177.584 -0.149 0.000 1.160 113 A CA 1.285 53.218 52.037 -0.174 0.000 0.725 113 A CB -0.480 18.374 19.000 -0.243 0.000 0.784 113 A HN 0.550 nan 8.150 nan 0.000 0.472 114 L N -0.115 121.021 121.223 -0.145 0.000 1.971 114 L HA -0.106 4.234 4.340 0.000 0.000 0.215 114 L C 1.323 178.148 176.870 -0.076 0.000 1.072 114 L CA 1.744 56.520 54.840 -0.108 0.000 0.758 114 L CB -0.394 41.611 42.059 -0.090 0.000 0.889 114 L HN 0.428 nan 8.230 nan 0.000 0.433 115 R N -1.060 119.400 120.500 -0.066 0.000 2.797 115 R HA 0.484 4.824 4.340 0.000 0.000 0.251 115 R C -0.339 175.930 176.300 -0.052 0.000 1.107 115 R CA -0.808 55.263 56.100 -0.048 0.000 1.084 115 R CB 0.620 30.898 30.300 -0.038 0.000 1.205 115 R HN 0.121 nan 8.270 nan 0.000 0.515 116 R N 0.290 120.766 120.500 -0.040 0.000 2.650 116 R HA -0.088 4.252 4.340 0.000 0.000 0.315 116 R C -2.206 174.068 176.300 -0.044 0.000 0.986 116 R CA -0.373 55.704 56.100 -0.039 0.000 0.744 116 R CB -0.730 29.543 30.300 -0.045 0.000 2.072 116 R HN 0.459 nan 8.270 nan 0.000 0.477 117 P HA -0.159 nan 4.420 nan 0.000 0.219 117 P C 1.057 178.340 177.300 -0.029 0.000 1.146 117 P CA 1.868 64.949 63.100 -0.032 0.000 0.808 117 P CB 0.170 31.857 31.700 -0.023 0.000 0.779 118 A N -1.137 121.668 122.820 -0.024 0.000 2.015 118 A HA -0.110 4.210 4.320 0.000 0.000 0.219 118 A C 1.795 179.365 177.584 -0.023 0.000 1.163 118 A CA 1.231 53.258 52.037 -0.018 0.000 0.646 118 A CB -1.311 17.683 19.000 -0.010 0.000 0.806 118 A HN 0.108 nan 8.150 nan 0.000 0.448 119 L N -0.567 120.632 121.223 -0.039 0.000 2.554 119 L HA 0.086 4.427 4.340 0.000 0.000 0.226 119 L C 2.319 179.158 176.870 -0.052 0.000 1.137 119 L CA 0.864 55.677 54.840 -0.046 0.000 0.863 119 L CB -0.515 41.504 42.059 -0.067 0.000 0.985 119 L HN 0.307 nan 8.230 nan 0.000 0.451 120 R N 0.062 120.530 120.500 -0.054 0.000 2.073 120 R HA -0.147 4.193 4.340 0.000 0.000 0.234 120 R C -0.323 175.962 176.300 -0.024 0.000 1.134 120 R CA 1.470 57.536 56.100 -0.056 0.000 0.952 120 R CB -1.596 28.673 30.300 -0.052 0.000 0.850 120 R HN 0.295 nan 8.270 nan 0.000 0.433 121 P HA -0.113 nan 4.420 nan 0.000 0.219 121 P C 1.056 178.369 177.300 0.022 0.000 1.146 121 P CA 1.084 64.187 63.100 0.005 0.000 0.808 121 P CB 0.142 31.845 31.700 0.005 0.000 0.779 122 V N -0.466 119.462 119.914 0.023 0.000 2.535 122 V HA -0.076 4.044 4.120 0.000 0.000 0.246 122 V C 2.385 178.536 176.094 0.095 0.000 1.045 122 V CA 1.763 64.094 62.300 0.051 0.000 1.058 122 V CB -1.645 30.201 31.823 0.038 0.000 0.689 122 V HN 0.070 nan 8.190 nan 0.000 0.461 123 A N 0.351 123.207 122.820 0.060 0.000 1.969 123 A HA -0.012 4.308 4.320 0.000 0.000 0.218 123 A C 2.368 180.079 177.584 0.213 0.000 1.169 123 A CA 1.808 53.910 52.037 0.109 0.000 0.635 123 A CB -0.563 18.333 19.000 -0.173 0.000 0.810 123 A HN 0.537 nan 8.150 nan 0.000 0.445 124 A N -0.375 122.507 122.820 0.104 0.000 1.968 124 A HA -0.101 4.219 4.320 0.000 0.000 0.217 124 A C 1.877 179.509 177.584 0.081 0.000 1.169 124 A CA 1.501 53.590 52.037 0.086 0.000 0.638 124 A CB -0.427 18.592 19.000 0.031 0.000 0.812 124 A HN 0.606 nan 8.150 nan 0.000 0.446 125 E N -1.313 118.940 120.200 0.088 0.000 2.049 125 E HA -0.274 4.076 4.350 0.000 0.000 0.198 125 E C 1.695 178.325 176.600 0.050 0.000 1.007 125 E CA 1.625 58.061 56.400 0.060 0.000 0.809 125 E CB -0.282 29.463 29.700 0.075 0.000 0.749 125 E HN 0.850 nan 8.360 nan 0.000 0.450 126 W N 1.228 122.511 121.300 -0.028 0.000 2.335 126 W HA -0.265 4.396 4.660 0.000 0.000 0.311 126 W C 2.257 178.703 176.519 -0.121 0.000 1.213 126 W CA 2.361 59.644 57.345 -0.104 0.000 1.274 126 W CB -0.576 28.767 29.460 -0.196 0.000 1.148 126 W HN 0.063 nan 8.180 nan 0.000 0.498 127 A N 1.047 123.731 122.820 -0.227 0.000 1.883 127 A HA -0.289 4.031 4.320 0.000 0.000 0.217 127 A C 1.892 179.226 177.584 -0.416 0.000 1.186 127 A CA 2.292 54.035 52.037 -0.490 0.000 0.624 127 A CB -1.258 17.728 19.000 -0.024 0.000 0.822 127 A HN 0.642 nan 8.150 nan 0.000 0.444 128 E N -0.664 119.405 120.200 -0.219 0.000 2.347 128 E HA 0.046 4.396 4.350 0.000 0.000 0.196 128 E C 1.817 178.306 176.600 -0.185 0.000 1.008 128 E CA 0.657 56.958 56.400 -0.166 0.000 0.852 128 E CB -0.472 29.176 29.700 -0.087 0.000 0.783 128 E HN 0.457 nan 8.360 nan 0.000 0.505 129 G N 1.731 110.392 108.800 -0.232 0.000 2.404 129 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 129 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 129 G C 1.724 176.487 174.900 -0.229 0.000 1.174 129 G CA 0.819 45.805 45.100 -0.189 0.000 0.780 129 G HN 0.184 nan 8.290 nan 0.000 0.537 130 V N 1.599 121.273 119.914 -0.399 0.000 2.307 130 V HA -0.027 4.093 4.120 0.000 0.000 0.245 130 V C 3.173 179.118 176.094 -0.248 0.000 1.045 130 V CA 1.938 64.028 62.300 -0.349 0.000 1.024 130 V CB -1.106 30.359 31.823 -0.597 0.000 0.651 130 V HN 0.424 nan 8.190 nan 0.000 0.449 131 G N -0.143 108.492 108.800 -0.275 0.000 2.469 131 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 131 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 131 G C 1.712 176.540 174.900 -0.119 0.000 1.150 131 G CA 1.134 46.128 45.100 -0.176 0.000 0.763 131 G HN 0.624 nan 8.290 nan 0.000 0.561 132 A N -0.058 122.694 122.820 -0.114 0.000 2.015 132 A HA 0.186 4.506 4.320 0.000 0.000 0.219 132 A C 2.301 179.846 177.584 -0.065 0.000 1.163 132 A CA 1.471 53.461 52.037 -0.077 0.000 0.646 132 A CB -0.257 18.702 19.000 -0.068 0.000 0.806 132 A HN 0.414 nan 8.150 nan 0.000 0.448 133 L N -0.937 120.240 121.223 -0.077 0.000 2.072 133 L HA -0.009 4.332 4.340 0.000 0.000 0.205 133 L C 1.914 178.755 176.870 -0.047 0.000 1.079 133 L CA 1.486 56.293 54.840 -0.055 0.000 0.752 133 L CB -0.386 41.639 42.059 -0.056 0.000 0.906 133 L HN 0.245 nan 8.230 nan 0.000 0.436 134 L N -0.080 121.107 121.223 -0.059 0.000 2.291 134 L HA 0.016 4.356 4.340 0.000 0.000 0.214 134 L C 2.596 179.443 176.870 -0.038 0.000 1.120 134 L CA 1.470 56.282 54.840 -0.046 0.000 0.799 134 L CB -1.594 40.432 42.059 -0.055 0.000 0.925 134 L HN 0.310 nan 8.230 nan 0.000 0.446 135 A N -0.418 122.376 122.820 -0.043 0.000 2.019 135 A HA -0.052 4.268 4.320 0.000 0.000 0.219 135 A C 2.405 179.974 177.584 -0.026 0.000 1.164 135 A CA 1.393 53.409 52.037 -0.034 0.000 0.644 135 A CB -0.582 18.395 19.000 -0.037 0.000 0.805 135 A HN 0.343 nan 8.150 nan 0.000 0.449 136 A N -1.427 121.378 122.820 -0.024 0.000 2.167 136 A HA 0.065 4.385 4.320 0.000 0.000 0.214 136 A C 2.118 179.694 177.584 -0.014 0.000 1.151 136 A CA 0.741 52.768 52.037 -0.018 0.000 0.735 136 A CB -0.141 18.850 19.000 -0.016 0.000 0.802 136 A HN 0.341 nan 8.150 nan 0.000 0.467 137 R N -1.573 118.917 120.500 -0.016 0.000 2.225 137 R HA 0.171 4.511 4.340 0.000 0.000 0.194 137 R C 0.477 176.770 176.300 -0.012 0.000 0.949 137 R CA 1.090 57.182 56.100 -0.012 0.000 1.088 137 R CB -0.278 30.015 30.300 -0.011 0.000 1.106 137 R HN 0.407 nan 8.270 nan 0.000 0.566 138 T N 0.366 114.910 114.554 -0.016 0.000 2.778 138 T HA 0.235 4.585 4.350 0.000 0.000 0.293 138 T C -1.635 173.054 174.700 -0.017 0.000 1.144 138 T CA -0.793 61.298 62.100 -0.015 0.000 1.010 138 T CB 1.547 70.406 68.868 -0.015 0.000 1.325 138 T HN 0.192 nan 8.240 nan 0.000 0.515 139 D N 1.323 121.713 120.400 -0.015 0.000 2.368 139 D HA 0.272 4.912 4.640 0.000 0.000 0.240 139 D C -1.744 174.544 176.300 -0.020 0.000 1.169 139 D CA -1.094 52.897 54.000 -0.016 0.000 0.906 139 D CB 0.424 41.217 40.800 -0.013 0.000 1.187 139 D HN 0.146 nan 8.370 nan 0.000 0.435 140 P HA -0.196 nan 4.420 nan 0.000 0.217 140 P C 1.097 178.382 177.300 -0.024 0.000 1.151 140 P CA 1.506 64.591 63.100 -0.025 0.000 0.849 140 P CB 0.022 31.708 31.700 -0.023 0.000 0.787 141 T N -1.650 112.893 114.554 -0.018 0.000 2.812 141 T HA -0.087 4.263 4.350 0.000 0.000 0.264 141 T C 1.737 176.428 174.700 -0.015 0.000 1.042 141 T CA 1.793 63.884 62.100 -0.015 0.000 1.140 141 T CB -1.122 67.739 68.868 -0.011 0.000 0.870 141 T HN 0.176 nan 8.240 nan 0.000 0.445 142 T N 1.864 116.409 114.554 -0.016 0.000 2.867 142 T HA 0.079 4.429 4.350 0.000 0.000 0.268 142 T C 2.383 177.070 174.700 -0.022 0.000 1.057 142 T CA 0.943 63.034 62.100 -0.015 0.000 1.136 142 T CB -0.409 68.451 68.868 -0.014 0.000 0.874 142 T HN 0.402 nan 8.240 nan 0.000 0.466 143 A N 2.737 125.540 122.820 -0.029 0.000 1.877 143 A HA -0.156 4.164 4.320 0.000 0.000 0.216 143 A C 2.329 179.883 177.584 -0.051 0.000 1.186 143 A CA 1.685 53.697 52.037 -0.042 0.000 0.620 143 A CB -0.478 18.493 19.000 -0.048 0.000 0.822 143 A HN 0.645 nan 8.150 nan 0.000 0.443 144 R N -0.752 119.722 120.500 -0.043 0.000 2.193 144 R HA 0.267 4.607 4.340 0.000 0.000 0.213 144 R C 2.040 178.327 176.300 -0.021 0.000 1.055 144 R CA 1.100 57.175 56.100 -0.043 0.000 0.995 144 R CB -0.468 29.811 30.300 -0.034 0.000 0.893 144 R HN 0.308 nan 8.270 nan 0.000 0.459 145 A N 2.159 124.971 122.820 -0.014 0.000 1.898 145 A HA -0.007 4.313 4.320 0.000 0.000 0.216 145 A C 2.250 179.835 177.584 0.002 0.000 1.181 145 A CA 0.861 52.898 52.037 -0.001 0.000 0.620 145 A CB -0.433 18.566 19.000 -0.003 0.000 0.819 145 A HN 0.263 nan 8.150 nan 0.000 0.442 146 L N -0.484 120.734 121.223 -0.009 0.000 2.083 146 L HA -0.158 4.182 4.340 0.000 0.000 0.209 146 L C 2.483 179.355 176.870 0.003 0.000 1.083 146 L CA 0.952 55.789 54.840 -0.004 0.000 0.752 146 L CB -0.457 41.593 42.059 -0.016 0.000 0.899 146 L HN 0.243 nan 8.230 nan 0.000 0.433 147 V N -0.123 119.775 119.914 -0.027 0.000 2.407 147 V HA -0.264 3.856 4.120 0.000 0.000 0.248 147 V C 2.636 178.778 176.094 0.079 0.000 1.055 147 V CA 1.787 64.061 62.300 -0.042 0.000 1.049 147 V CB -0.729 31.002 31.823 -0.153 0.000 0.662 147 V HN 0.485 nan 8.190 nan 0.000 0.455 148 A N -0.540 122.321 122.820 0.069 0.000 1.970 148 A HA -0.062 4.258 4.320 0.000 0.000 0.216 148 A C 2.295 179.940 177.584 0.102 0.000 1.170 148 A CA 1.545 53.644 52.037 0.103 0.000 0.645 148 A CB -0.339 18.702 19.000 0.069 0.000 0.816 148 A HN 0.345 nan 8.150 nan 0.000 0.447 149 V N 0.521 120.480 119.914 0.074 0.000 2.488 149 V HA -0.161 3.960 4.120 0.000 0.000 0.246 149 V C 2.469 178.616 176.094 0.088 0.000 1.046 149 V CA 1.694 64.034 62.300 0.067 0.000 1.053 149 V CB -0.852 30.991 31.823 0.032 0.000 0.679 149 V HN 0.689 nan 8.190 nan 0.000 0.458 150 L N -0.847 120.436 121.223 0.101 0.000 2.217 150 L HA 0.022 4.362 4.340 0.000 0.000 0.211 150 L C 1.884 178.842 176.870 0.145 0.000 1.107 150 L CA 1.903 56.819 54.840 0.128 0.000 0.783 150 L CB -1.161 40.982 42.059 0.139 0.000 0.919 150 L HN 0.189 nan 8.230 nan 0.000 0.442 151 D N 0.680 121.181 120.400 0.168 0.000 2.123 151 D HA -0.066 4.574 4.640 0.000 0.000 0.200 151 D C 2.283 178.683 176.300 0.167 0.000 0.976 151 D CA 1.491 55.580 54.000 0.149 0.000 0.831 151 D CB -0.259 40.661 40.800 0.199 0.000 0.974 151 D HN 0.371 nan 8.370 nan 0.000 0.469 152 G N 0.149 109.039 108.800 0.150 0.000 2.448 152 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 152 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 152 G C 1.840 176.822 174.900 0.137 0.000 1.135 152 G CA 0.219 45.402 45.100 0.139 0.000 0.784 152 G HN 0.331 nan 8.290 nan 0.000 0.543 153 I N 0.171 120.828 120.570 0.145 0.000 2.353 153 I HA -0.126 4.044 4.170 0.000 0.000 0.248 153 I C 2.624 178.838 176.117 0.162 0.000 1.119 153 I CA 0.335 61.748 61.300 0.189 0.000 1.417 153 I CB -0.097 38.027 38.000 0.206 0.000 1.078 153 I HN 0.176 nan 8.210 nan 0.000 0.421 154 C N 0.103 119.465 119.300 0.104 0.000 2.453 154 C HA -0.130 4.330 4.460 0.000 0.000 0.277 154 C C 2.689 177.614 174.990 -0.108 0.000 1.262 154 C CA 0.232 59.260 59.018 0.016 0.000 1.718 154 C CB -0.860 26.897 27.740 0.027 0.000 2.031 154 C HN 0.465 nan 8.230 nan 0.000 0.480 155 L N 1.228 122.413 121.223 -0.064 0.000 2.042 155 L HA -0.202 4.138 4.340 0.000 0.000 0.210 155 L C 2.638 179.503 176.870 -0.008 0.000 1.076 155 L CA 1.950 56.756 54.840 -0.056 0.000 0.749 155 L CB -1.071 41.075 42.059 0.146 0.000 0.893 155 L HN 0.443 nan 8.230 nan 0.000 0.432 156 Q N -1.296 118.535 119.800 0.053 0.000 2.181 156 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 156 Q C 1.983 178.008 176.000 0.042 0.000 0.980 156 Q CA 2.159 58.002 55.803 0.067 0.000 0.862 156 Q CB 0.028 28.840 28.738 0.123 0.000 0.905 156 Q HN 0.485 nan 8.270 nan 0.000 0.429 157 V N 0.255 120.192 119.914 0.038 0.000 2.446 157 V HA -0.171 3.949 4.120 0.000 0.000 0.244 157 V C 2.059 178.133 176.094 -0.033 0.000 1.039 157 V CA 0.786 63.102 62.300 0.026 0.000 1.045 157 V CB -0.177 31.684 31.823 0.064 0.000 0.681 157 V HN 0.357 nan 8.190 nan 0.000 0.459 158 L N -0.872 120.294 121.223 -0.095 0.000 2.240 158 L HA 0.029 4.369 4.340 0.000 0.000 0.211 158 L C 2.057 178.886 176.870 -0.069 0.000 1.106 158 L CA 1.565 56.333 54.840 -0.120 0.000 0.793 158 L CB -1.146 40.773 42.059 -0.233 0.000 0.927 158 L HN 0.309 nan 8.230 nan 0.000 0.446 159 L N -1.711 119.486 121.223 -0.044 0.000 2.529 159 L HA 0.047 4.387 4.340 0.000 0.000 0.223 159 L C 1.880 178.748 176.870 -0.004 0.000 1.113 159 L CA 1.037 55.871 54.840 -0.010 0.000 0.861 159 L CB -0.020 42.047 42.059 0.014 0.000 1.012 159 L HN 0.107 nan 8.230 nan 0.000 0.461 160 T N -2.226 112.324 114.554 -0.007 0.000 2.975 160 T HA 0.116 4.466 4.350 0.000 0.000 0.261 160 T C 0.368 175.061 174.700 -0.011 0.000 0.984 160 T CA 0.370 62.467 62.100 -0.005 0.000 0.911 160 T CB 0.193 69.061 68.868 0.000 0.000 1.127 160 T HN 0.260 nan 8.240 nan 0.000 0.514 161 D N 0.547 120.938 120.400 -0.015 0.000 2.603 161 D HA -0.108 4.532 4.640 0.000 0.000 0.180 161 D C 0.059 176.352 176.300 -0.012 0.000 0.972 161 D CA 1.194 55.184 54.000 -0.016 0.000 1.022 161 D CB -1.403 39.387 40.800 -0.016 0.000 1.079 161 D HN 0.350 nan 8.370 nan 0.000 0.455 162 T N 3.545 118.092 114.554 -0.012 0.000 2.793 162 T HA 0.243 4.593 4.350 0.000 0.000 0.289 162 T C -1.913 172.791 174.700 0.006 0.000 0.956 162 T CA -0.516 61.573 62.100 -0.017 0.000 1.177 162 T CB 1.362 70.209 68.868 -0.035 0.000 0.897 162 T HN 0.106 nan 8.240 nan 0.000 0.533 163 P HA -0.002 nan 4.420 nan 0.000 0.270 163 P C -0.431 176.928 177.300 0.098 0.000 1.223 163 P CA -0.543 62.585 63.100 0.046 0.000 0.785 163 P CB 0.487 32.202 31.700 0.025 0.000 0.923 164 Y N 1.402 121.706 120.300 0.007 0.000 2.511 164 Y HA 0.111 4.662 4.550 0.000 0.000 0.332 164 Y C 0.280 176.210 175.900 0.050 0.000 1.177 164 Y CA 0.143 58.270 58.100 0.044 0.000 1.422 164 Y CB -0.006 38.487 38.460 0.055 0.000 1.271 164 Y HN 0.259 nan 8.280 nan 0.000 0.550 165 D N 5.515 125.647 120.400 -0.447 0.000 2.446 165 D HA 0.088 4.729 4.640 0.000 0.000 0.251 165 D C 0.625 176.552 176.300 -0.622 0.000 1.137 165 D CA -0.239 53.535 54.000 -0.378 0.000 0.890 165 D CB 0.697 41.401 40.800 -0.160 0.000 1.071 165 D HN 0.893 nan 8.370 nan 0.000 0.528 166 E N 2.553 122.307 120.200 -0.743 0.000 2.118 166 E HA -0.230 4.120 4.350 0.000 0.000 0.195 166 E C 1.250 177.747 176.600 -0.171 0.000 0.992 166 E CA 1.134 57.232 56.400 -0.505 0.000 0.804 166 E CB 0.306 29.903 29.700 -0.172 0.000 0.741 166 E HN 0.573 nan 8.360 nan 0.000 0.458 167 E N -0.859 119.281 120.200 -0.099 0.000 2.150 167 E HA -0.225 4.125 4.350 0.000 0.000 0.193 167 E C 1.809 178.417 176.600 0.013 0.000 0.985 167 E CA 1.102 57.487 56.400 -0.026 0.000 0.814 167 E CB -0.212 29.482 29.700 -0.011 0.000 0.752 167 E HN 0.435 nan 8.360 nan 0.000 0.466 168 Y N 0.386 120.617 120.300 -0.116 0.000 2.133 168 Y HA -0.086 4.464 4.550 0.000 0.000 0.287 168 Y C 1.964 177.839 175.900 -0.042 0.000 1.134 168 Y CA 1.682 59.737 58.100 -0.075 0.000 1.133 168 Y CB -0.676 37.731 38.460 -0.089 0.000 0.987 168 Y HN 0.062 nan 8.280 nan 0.000 0.502 169 A N 1.082 123.782 122.820 -0.199 0.000 2.015 169 A HA -0.127 4.193 4.320 0.000 0.000 0.219 169 A C 2.424 179.940 177.584 -0.114 0.000 1.163 169 A CA 1.423 53.339 52.037 -0.201 0.000 0.646 169 A CB -0.778 18.294 19.000 0.121 0.000 0.806 169 A HN 0.546 nan 8.150 nan 0.000 0.448 170 R N -0.067 120.392 120.500 -0.068 0.000 2.062 170 R HA -0.163 4.177 4.340 0.000 0.000 0.231 170 R C 2.222 178.488 176.300 -0.056 0.000 1.136 170 R CA 1.810 57.889 56.100 -0.034 0.000 0.948 170 R CB -0.343 29.949 30.300 -0.013 0.000 0.845 170 R HN 0.737 nan 8.270 nan 0.000 0.430 171 E N -0.029 120.129 120.200 -0.070 0.000 2.031 171 E HA -0.158 4.192 4.350 0.000 0.000 0.193 171 E C 1.953 178.497 176.600 -0.093 0.000 0.994 171 E CA 1.698 58.061 56.400 -0.062 0.000 0.800 171 E CB -0.043 29.634 29.700 -0.037 0.000 0.752 171 E HN 0.163 nan 8.360 nan 0.000 0.447 172 V N 1.449 121.253 119.914 -0.183 0.000 2.278 172 V HA -0.315 3.805 4.120 0.000 0.000 0.251 172 V C 2.523 178.552 176.094 -0.108 0.000 1.062 172 V CA 1.966 64.151 62.300 -0.191 0.000 1.038 172 V CB -0.535 31.062 31.823 -0.378 0.000 0.646 172 V HN 0.357 nan 8.190 nan 0.000 0.447 173 L N -0.787 120.381 121.223 -0.092 0.000 2.056 173 L HA -0.143 4.197 4.340 0.000 0.000 0.207 173 L C 2.609 179.460 176.870 -0.031 0.000 1.078 173 L CA 1.852 56.665 54.840 -0.045 0.000 0.749 173 L CB -1.032 41.013 42.059 -0.023 0.000 0.901 173 L HN 0.301 nan 8.230 nan 0.000 0.433 174 T N -0.537 113.998 114.554 -0.032 0.000 2.803 174 T HA -0.212 4.138 4.350 0.000 0.000 0.269 174 T C 1.957 176.646 174.700 -0.018 0.000 1.052 174 T CA 1.265 63.353 62.100 -0.020 0.000 1.136 174 T CB -0.204 68.653 68.868 -0.018 0.000 0.864 174 T HN 0.236 nan 8.240 nan 0.000 0.467 175 R N 0.232 120.718 120.500 -0.024 0.000 2.285 175 R HA 0.138 4.478 4.340 0.000 0.000 0.213 175 R C 1.715 178.007 176.300 -0.013 0.000 1.068 175 R CA 0.637 56.727 56.100 -0.017 0.000 1.004 175 R CB -0.165 30.123 30.300 -0.020 0.000 0.873 175 R HN 0.396 nan 8.270 nan 0.000 0.467 176 L N -0.174 121.041 121.223 -0.015 0.000 2.554 176 L HA 0.231 4.571 4.340 0.000 0.000 0.225 176 L C 0.351 177.216 176.870 -0.009 0.000 1.104 176 L CA -0.127 54.706 54.840 -0.010 0.000 0.866 176 L CB 0.304 42.357 42.059 -0.011 0.000 1.047 176 L HN 0.032 nan 8.230 nan 0.000 0.468 177 I N 1.572 122.136 120.570 -0.009 0.000 2.325 177 I HA 0.210 4.380 4.170 0.000 0.000 0.291 177 I C -1.917 174.196 176.117 -0.007 0.000 1.019 177 I CA -1.857 59.438 61.300 -0.008 0.000 1.302 177 I CB 0.879 38.874 38.000 -0.008 0.000 1.401 177 I HN -0.198 nan 8.210 nan 0.000 0.485 178 P HA 0.016 nan 4.420 nan 0.000 0.265 178 P C -0.500 176.797 177.300 -0.004 0.000 1.193 178 P CA -0.255 62.842 63.100 -0.005 0.000 0.765 178 P CB 0.447 32.144 31.700 -0.005 0.000 0.823 179 V N 1.831 121.743 119.914 -0.003 0.000 2.785 179 V HA 0.527 4.647 4.120 0.000 0.000 0.300 179 V C -1.851 174.242 176.094 -0.002 0.000 1.062 179 V CA -1.838 60.460 62.300 -0.003 0.000 1.029 179 V CB -0.046 31.776 31.823 -0.002 0.000 1.024 179 V HN 0.485 nan 8.190 nan 0.000 0.477 180 P HA 0.389 nan 4.420 nan 0.000 0.268 180 P C -0.269 177.030 177.300 -0.002 0.000 1.208 180 P CA 0.101 63.200 63.100 -0.002 0.000 0.777 180 P CB 0.929 32.628 31.700 -0.002 0.000 0.875 181 A N 1.145 123.964 122.820 -0.002 0.000 2.616 181 A HA 0.551 4.871 4.320 0.000 0.000 0.253 181 A C 1.346 178.929 177.584 -0.001 0.000 1.239 181 A CA 0.296 52.332 52.037 -0.002 0.000 0.914 181 A CB 0.295 19.294 19.000 -0.002 0.000 1.454 181 A HN 0.580 nan 8.150 nan 0.000 0.460 182 T N -1.641 112.913 114.554 -0.001 0.000 3.014 182 T HA -0.089 4.262 4.350 0.000 0.000 0.263 182 T C 1.559 176.258 174.700 -0.001 0.000 1.078 182 T CA 1.376 63.475 62.100 -0.001 0.000 1.135 182 T CB -0.381 68.487 68.868 -0.001 0.000 0.895 182 T HN 0.720 nan 8.240 nan 0.000 0.480 183 R N 1.103 121.602 120.500 -0.001 0.000 2.237 183 R HA 0.167 4.507 4.340 0.000 0.000 0.219 183 R C -0.124 176.174 176.300 -0.002 0.000 1.080 183 R CA 0.841 56.940 56.100 -0.002 0.000 0.995 183 R CB -0.718 29.581 30.300 -0.002 0.000 0.875 183 R HN 0.376 nan 8.270 nan 0.000 0.462 184 D N 0.000 120.399 120.400 -0.002 0.000 6.856 184 D HA 0.000 4.640 4.640 0.000 0.000 0.175 184 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 184 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683