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 1n8j_1_G DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.228 58.200 0.048 0.000 1.107 1 S CB 0.000 63.235 63.200 0.059 0.000 0.593 2 L N 1.516 122.795 121.223 0.093 0.000 2.607 2 L HA 0.445 4.784 4.340 -0.000 0.000 0.228 2 L C 0.657 177.587 176.870 0.099 0.000 1.123 2 L CA -0.051 54.833 54.840 0.073 0.000 0.890 2 L CB 0.028 42.140 42.059 0.089 0.000 1.103 2 L HN 0.576 nan 8.230 nan 0.000 0.468 3 I N 1.454 122.092 120.570 0.113 0.000 2.752 3 I HA -0.151 4.019 4.170 -0.000 0.000 0.289 3 I C 1.342 177.501 176.117 0.070 0.000 1.197 3 I CA 0.815 62.180 61.300 0.109 0.000 1.432 3 I CB -0.292 37.761 38.000 0.089 0.000 1.359 3 I HN 0.347 nan 8.210 nan 0.000 0.571 4 N N 3.034 121.778 118.700 0.073 0.000 2.782 4 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 4 N C -0.517 175.003 175.510 0.017 0.000 1.101 4 N CA 0.787 53.864 53.050 0.045 0.000 0.764 4 N CB -0.651 37.858 38.487 0.037 0.000 1.122 4 N HN 0.873 nan 8.380 nan 0.000 0.561 5 T N -2.044 112.514 114.554 0.007 0.000 2.912 5 T HA 0.454 4.804 4.350 -0.000 0.000 0.288 5 T C -0.175 174.492 174.700 -0.055 0.000 1.030 5 T CA -0.846 61.234 62.100 -0.033 0.000 1.020 5 T CB 2.623 71.456 68.868 -0.059 0.000 1.056 5 T HN 0.259 nan 8.240 nan 0.000 0.480 6 K N 2.292 122.647 120.400 -0.075 0.000 2.249 6 K HA 0.396 4.716 4.320 -0.000 0.000 0.280 6 K C 0.718 177.224 176.600 -0.156 0.000 1.033 6 K CA -0.934 55.301 56.287 -0.088 0.000 0.946 6 K CB 0.284 32.741 32.500 -0.071 0.000 1.005 6 K HN 0.724 nan 8.250 nan 0.000 0.469 7 I N 0.429 120.894 120.570 -0.175 0.000 2.993 7 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 7 I C -0.377 175.600 176.117 -0.233 0.000 1.215 7 I CA -0.277 60.824 61.300 -0.330 0.000 1.393 7 I CB 0.497 38.328 38.000 -0.281 0.000 1.371 7 I HN 0.437 nan 8.210 nan 0.000 0.602 8 K N 4.275 124.497 120.400 -0.298 0.000 2.098 8 K HA 0.457 4.777 4.320 -0.000 0.000 0.261 8 K C -2.287 174.318 176.600 0.008 0.000 0.987 8 K CA -1.606 54.593 56.287 -0.148 0.000 0.916 8 K CB 0.517 32.908 32.500 -0.181 0.000 1.039 8 K HN 0.523 nan 8.250 nan 0.000 0.455 9 P HA 0.009 nan 4.420 nan 0.000 0.268 9 P C -0.929 176.447 177.300 0.126 0.000 1.208 9 P CA 0.193 63.298 63.100 0.008 0.000 0.777 9 P CB 0.204 31.874 31.700 -0.050 0.000 0.875 10 F N -1.859 118.072 119.950 -0.032 0.000 2.713 10 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 10 F C -1.461 174.340 175.800 0.002 0.000 1.141 10 F CA -1.249 56.746 58.000 -0.007 0.000 0.939 10 F CB 1.924 40.937 39.000 0.022 0.000 1.325 10 F HN 0.191 nan 8.300 nan 0.000 0.453 11 K N 2.138 122.607 120.400 0.115 0.000 2.615 11 K HA 0.572 4.892 4.320 -0.000 0.000 0.249 11 K C -2.121 174.574 176.600 0.159 0.000 0.977 11 K CA -0.558 55.734 56.287 0.008 0.000 0.833 11 K CB 1.470 33.952 32.500 -0.031 0.000 1.208 11 K HN 0.909 nan 8.250 nan 0.000 0.443 12 N N 1.502 120.314 118.700 0.187 0.000 2.329 12 N HA 0.269 5.009 4.740 -0.000 0.000 0.282 12 N C -1.585 173.957 175.510 0.053 0.000 1.198 12 N CA -0.868 52.274 53.050 0.154 0.000 0.790 12 N CB 1.696 40.329 38.487 0.244 0.000 1.579 12 N HN 0.341 nan 8.380 nan 0.000 0.475 13 Q N 0.637 120.402 119.800 -0.060 0.000 2.260 13 Q HA 0.785 5.125 4.340 -0.000 0.000 0.242 13 Q C -0.766 175.182 176.000 -0.087 0.000 0.932 13 Q CA -0.485 55.164 55.803 -0.257 0.000 0.891 13 Q CB 1.580 29.826 28.738 -0.821 0.000 1.222 13 Q HN 0.690 nan 8.270 nan 0.000 0.453 14 A N 1.308 124.121 122.820 -0.012 0.000 2.587 14 A HA 0.679 4.999 4.320 -0.000 0.000 0.293 14 A C -1.799 176.005 177.584 0.366 0.000 1.087 14 A CA -0.683 51.485 52.037 0.218 0.000 0.692 14 A CB 1.292 20.421 19.000 0.214 0.000 1.291 14 A HN 0.555 nan 8.150 nan 0.000 0.407 15 F N 1.217 121.354 119.950 0.313 0.000 2.436 15 F HA 0.741 5.268 4.527 -0.000 0.000 0.340 15 F C -0.035 175.804 175.800 0.064 0.000 1.113 15 F CA -0.310 57.864 58.000 0.290 0.000 1.022 15 F CB 1.261 40.456 39.000 0.326 0.000 1.128 15 F HN 0.535 nan 8.300 nan 0.000 0.466 16 K N 5.494 125.416 120.400 -0.797 0.000 2.656 16 K HA 0.221 4.541 4.320 -0.000 0.000 0.253 16 K C -0.903 175.203 176.600 -0.823 0.000 1.002 16 K CA -0.546 55.327 56.287 -0.689 0.000 0.880 16 K CB 0.582 32.922 32.500 -0.266 0.000 1.232 16 K HN 0.810 nan 8.250 nan 0.000 0.456 17 N N 2.943 121.118 118.700 -0.875 0.000 2.705 17 N HA -0.217 4.523 4.740 -0.000 0.000 0.255 17 N C 0.496 175.693 175.510 -0.521 0.000 1.008 17 N CA 1.688 54.406 53.050 -0.554 0.000 0.742 17 N CB -1.044 37.271 38.487 -0.288 0.000 0.906 17 N HN 1.144 nan 8.380 nan 0.000 0.541 18 G N -0.783 107.565 108.800 -0.753 0.000 2.179 18 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 18 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 18 G C -0.137 174.575 174.900 -0.313 0.000 0.977 18 G CA 0.963 45.894 45.100 -0.282 0.000 0.641 18 G HN 0.850 nan 8.290 nan 0.000 0.533 19 E N -0.657 119.242 120.200 -0.502 0.000 2.369 19 E HA 0.738 5.088 4.350 -0.000 0.000 0.270 19 E C -1.210 175.235 176.600 -0.258 0.000 0.909 19 E CA -1.402 54.793 56.400 -0.341 0.000 0.775 19 E CB 1.296 30.886 29.700 -0.183 0.000 1.270 19 E HN -0.000 nan 8.360 nan 0.000 0.445 20 F N 1.432 121.407 119.950 0.042 0.000 2.404 20 F HA 0.504 5.030 4.527 -0.000 0.000 0.339 20 F C 0.488 176.271 175.800 -0.028 0.000 1.105 20 F CA -0.955 57.068 58.000 0.039 0.000 1.087 20 F CB 0.949 39.992 39.000 0.072 0.000 1.143 20 F HN 0.471 nan 8.300 nan 0.000 0.491 21 I N -1.232 119.434 120.570 0.159 0.000 3.264 21 I HA 0.667 4.837 4.170 -0.000 0.000 0.315 21 I C -1.308 174.823 176.117 0.022 0.000 1.154 21 I CA -1.125 60.216 61.300 0.067 0.000 0.962 21 I CB 2.469 40.499 38.000 0.049 0.000 1.265 21 I HN 0.505 nan 8.210 nan 0.000 0.463 22 E N 1.659 121.869 120.200 0.017 0.000 2.171 22 E HA 0.652 5.002 4.350 -0.000 0.000 0.271 22 E C -1.833 174.785 176.600 0.030 0.000 0.916 22 E CA -0.757 55.644 56.400 0.001 0.000 0.774 22 E CB 2.273 31.962 29.700 -0.019 0.000 1.128 22 E HN 0.550 nan 8.360 nan 0.000 0.403 23 V N 3.472 123.420 119.914 0.057 0.000 2.555 23 V HA 0.551 4.670 4.120 -0.000 0.000 0.302 23 V C 0.078 176.107 176.094 -0.107 0.000 1.038 23 V CA -0.444 61.898 62.300 0.070 0.000 0.887 23 V CB 1.660 33.612 31.823 0.215 0.000 0.991 23 V HN 0.927 nan 8.190 nan 0.000 0.434 24 T N -0.567 113.783 114.554 -0.340 0.000 2.841 24 T HA 0.368 4.718 4.350 -0.000 0.000 0.296 24 T C 0.759 174.927 174.700 -0.886 0.000 1.166 24 T CA -0.195 61.400 62.100 -0.841 0.000 1.007 24 T CB 1.946 70.552 68.868 -0.437 0.000 1.253 24 T HN 0.689 nan 8.240 nan 0.000 0.511 25 E N 0.765 120.362 120.200 -1.005 0.000 2.331 25 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 25 E C 1.212 177.736 176.600 -0.126 0.000 1.008 25 E CA 1.150 57.354 56.400 -0.328 0.000 0.843 25 E CB -0.278 29.333 29.700 -0.148 0.000 0.761 25 E HN 0.579 nan 8.360 nan 0.000 0.507 26 K N 1.109 121.408 120.400 -0.168 0.000 2.148 26 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 26 K C 1.695 178.285 176.600 -0.018 0.000 1.050 26 K CA 1.353 57.595 56.287 -0.075 0.000 0.942 26 K CB -0.095 32.357 32.500 -0.080 0.000 0.724 26 K HN 0.192 nan 8.250 nan 0.000 0.446 27 D N -0.655 119.737 120.400 -0.014 0.000 2.264 27 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 27 D C 1.513 177.909 176.300 0.161 0.000 0.966 27 D CA 1.603 55.651 54.000 0.080 0.000 0.864 27 D CB 0.159 41.027 40.800 0.113 0.000 0.933 27 D HN 0.429 nan 8.370 nan 0.000 0.499 28 T N -1.997 112.651 114.554 0.156 0.000 3.044 28 T HA 0.020 4.370 4.350 -0.000 0.000 0.255 28 T C 0.875 175.655 174.700 0.133 0.000 1.073 28 T CA -0.165 62.069 62.100 0.224 0.000 1.125 28 T CB 0.099 69.158 68.868 0.318 0.000 0.908 28 T HN -0.074 nan 8.240 nan 0.000 0.480 29 E N 1.209 121.454 120.200 0.075 0.000 2.529 29 E HA 0.349 4.699 4.350 -0.000 0.000 0.259 29 E C 1.249 177.865 176.600 0.026 0.000 0.966 29 E CA 0.887 57.305 56.400 0.031 0.000 0.937 29 E CB -0.078 29.628 29.700 0.009 0.000 0.923 29 E HN 0.596 nan 8.360 nan 0.000 0.468 30 G N 3.321 112.118 108.800 -0.005 0.000 2.179 30 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 30 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 30 G C 0.178 175.083 174.900 0.009 0.000 0.977 30 G CA 0.175 45.272 45.100 -0.005 0.000 0.641 30 G HN 0.459 nan 8.290 nan 0.000 0.533 31 R N -1.598 118.914 120.500 0.020 0.000 2.888 31 R HA 0.558 4.898 4.340 -0.000 0.000 0.266 31 R C -0.915 175.402 176.300 0.030 0.000 1.020 31 R CA -0.908 55.238 56.100 0.076 0.000 0.963 31 R CB 1.051 31.440 30.300 0.149 0.000 1.197 31 R HN 0.106 nan 8.270 nan 0.000 0.481 32 W N 0.481 121.849 121.300 0.113 0.000 2.316 32 W HA 0.320 4.980 4.660 -0.000 0.000 0.321 32 W C -0.052 176.561 176.519 0.156 0.000 1.203 32 W CA 0.331 57.754 57.345 0.130 0.000 1.214 32 W CB 1.548 31.065 29.460 0.095 0.000 1.169 32 W HN 0.322 nan 8.180 nan 0.000 0.561 33 S N 1.195 117.145 115.700 0.416 0.000 2.569 33 S HA 0.670 5.140 4.470 -0.000 0.000 0.280 33 S C -1.337 173.470 174.600 0.345 0.000 1.111 33 S CA -0.870 57.543 58.200 0.356 0.000 0.887 33 S CB 1.885 65.370 63.200 0.474 0.000 1.095 33 S HN 0.124 nan 8.310 nan 0.000 0.476 34 V N 2.700 122.708 119.914 0.157 0.000 2.407 34 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 34 V C -1.493 174.604 176.094 0.004 0.000 1.018 34 V CA -0.487 61.913 62.300 0.167 0.000 0.842 34 V CB 0.847 32.715 31.823 0.075 0.000 0.996 34 V HN 0.820 nan 8.190 nan 0.000 0.426 35 F N 5.266 125.312 119.950 0.160 0.000 2.350 35 F HA 0.467 4.994 4.527 -0.000 0.000 0.365 35 F C -0.180 175.628 175.800 0.014 0.000 1.122 35 F CA -0.497 57.467 58.000 -0.059 0.000 1.139 35 F CB 1.013 39.781 39.000 -0.388 0.000 1.220 35 F HN 0.412 nan 8.300 nan 0.000 0.499 36 F N 5.318 125.174 119.950 -0.156 0.000 2.308 36 F HA 0.479 5.006 4.527 -0.000 0.000 0.370 36 F C -0.940 174.844 175.800 -0.027 0.000 1.100 36 F CA -1.103 56.879 58.000 -0.030 0.000 1.108 36 F CB 0.068 39.019 39.000 -0.082 0.000 1.293 36 F HN 0.162 nan 8.300 nan 0.000 0.478 37 F N 5.661 125.555 119.950 -0.093 0.000 2.385 37 F HA 0.447 4.974 4.527 -0.000 0.000 0.336 37 F C -0.416 175.364 175.800 -0.034 0.000 1.100 37 F CA -0.491 57.487 58.000 -0.037 0.000 1.116 37 F CB 0.870 39.850 39.000 -0.034 0.000 1.166 37 F HN 0.417 nan 8.300 nan 0.000 0.511 38 Y N 0.919 121.319 120.300 0.166 0.000 2.597 38 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 38 Y C -2.766 173.224 175.900 0.151 0.000 1.097 38 Y CA -2.826 55.349 58.100 0.125 0.000 1.037 38 Y CB 0.846 39.415 38.460 0.182 0.000 1.305 38 Y HN 0.210 nan 8.280 nan 0.000 0.463 39 P HA 0.044 nan 4.420 nan 0.000 0.213 39 P C -0.434 176.882 177.300 0.026 0.000 1.170 39 P CA 2.561 65.705 63.100 0.073 0.000 0.898 39 P CB 0.190 31.960 31.700 0.117 0.000 0.787 40 A N -1.803 121.102 122.820 0.143 0.000 2.589 40 A HA 0.431 4.751 4.320 -0.000 0.000 0.296 40 A C -1.385 176.210 177.584 0.020 0.000 1.062 40 A CA -0.602 51.473 52.037 0.064 0.000 0.686 40 A CB 0.496 19.501 19.000 0.008 0.000 1.282 40 A HN -0.157 nan 8.150 nan 0.000 0.404 41 D N -0.054 120.250 120.400 -0.159 0.000 2.368 41 D HA 0.471 5.111 4.640 -0.000 0.000 0.240 41 D C 0.365 176.021 176.300 -1.074 0.000 1.169 41 D CA 0.727 54.097 54.000 -1.050 0.000 0.906 41 D CB -0.211 40.162 40.800 -0.712 0.000 1.187 41 D HN 0.553 nan 8.370 nan 0.000 0.435 42 F N -2.339 116.421 119.950 -1.984 0.000 3.057 42 F HA -0.298 4.229 4.527 -0.000 0.000 0.287 42 F C 1.270 176.718 175.800 -0.587 0.000 0.834 42 F CA 0.690 58.138 58.000 -0.919 0.000 1.147 42 F CB -2.320 36.329 39.000 -0.586 0.000 1.245 42 F HN 0.318 nan 8.300 nan 0.000 0.509 43 T N -3.308 110.971 114.554 -0.459 0.000 2.946 43 T HA 0.643 4.993 4.350 -0.000 0.000 0.295 43 T C 0.897 175.118 174.700 -0.798 0.000 1.143 43 T CA 0.167 61.802 62.100 -0.776 0.000 0.944 43 T CB 0.518 69.168 68.868 -0.363 0.000 1.800 43 T HN -0.057 nan 8.240 nan 0.000 0.590 44 F N -0.986 119.061 119.950 0.160 0.000 2.390 44 F HA 0.308 4.835 4.527 -0.000 0.000 0.281 44 F C 2.621 178.507 175.800 0.142 0.000 1.016 44 F CA -0.230 57.857 58.000 0.145 0.000 1.286 44 F CB -1.049 38.014 39.000 0.106 0.000 1.134 44 F HN 0.220 nan 8.300 nan 0.000 0.597 45 V N -0.232 119.858 119.914 0.293 0.000 2.323 45 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 45 V C 2.318 178.522 176.094 0.183 0.000 1.041 45 V CA 2.075 64.503 62.300 0.215 0.000 1.025 45 V CB -0.908 31.035 31.823 0.201 0.000 0.656 45 V HN 0.307 nan 8.190 nan 0.000 0.451 46 S N 0.806 116.626 115.700 0.200 0.000 2.372 46 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 46 S C 0.133 174.795 174.600 0.105 0.000 1.044 46 S CA 2.223 60.537 58.200 0.189 0.000 1.050 46 S CB -1.583 61.776 63.200 0.265 0.000 0.901 46 S HN 0.593 nan 8.310 nan 0.000 0.447 47 P HA -0.130 nan 4.420 nan 0.000 0.215 47 P C 1.789 179.040 177.300 -0.082 0.000 1.153 47 P CA 1.905 64.963 63.100 -0.070 0.000 0.853 47 P CB -0.621 31.093 31.700 0.025 0.000 0.788 48 T N -2.352 112.212 114.554 0.016 0.000 2.867 48 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 48 T C 1.801 176.511 174.700 0.016 0.000 1.057 48 T CA 1.111 63.219 62.100 0.013 0.000 1.136 48 T CB -0.826 68.076 68.868 0.056 0.000 0.874 48 T HN 0.209 nan 8.240 nan 0.000 0.466 49 E N 1.011 121.250 120.200 0.065 0.000 2.046 49 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 49 E C 2.263 178.834 176.600 -0.047 0.000 0.982 49 E CA 1.048 57.516 56.400 0.113 0.000 0.800 49 E CB -0.298 29.604 29.700 0.336 0.000 0.756 49 E HN 0.475 nan 8.360 nan 0.000 0.449 50 L N 0.430 121.597 121.223 -0.092 0.000 2.131 50 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 50 L C 2.516 179.289 176.870 -0.162 0.000 1.092 50 L CA 1.064 55.792 54.840 -0.187 0.000 0.759 50 L CB -0.517 41.376 42.059 -0.276 0.000 0.903 50 L HN 0.220 nan 8.230 nan 0.000 0.435 51 G N -0.507 108.195 108.800 -0.164 0.000 2.402 51 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 51 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 51 G C 1.243 176.093 174.900 -0.084 0.000 1.162 51 G CA 0.828 45.841 45.100 -0.145 0.000 0.777 51 G HN 0.312 nan 8.290 nan 0.000 0.539 52 D N 0.339 120.706 120.400 -0.054 0.000 2.104 52 D HA -0.115 4.524 4.640 -0.000 0.000 0.194 52 D C 2.656 178.981 176.300 0.042 0.000 0.994 52 D CA 0.958 54.962 54.000 0.007 0.000 0.830 52 D CB -0.302 40.514 40.800 0.028 0.000 0.959 52 D HN 0.147 nan 8.370 nan 0.000 0.452 53 V N 0.870 120.732 119.914 -0.088 0.000 2.343 53 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 53 V C 2.631 178.768 176.094 0.073 0.000 1.051 53 V CA 1.730 63.962 62.300 -0.114 0.000 1.036 53 V CB -0.955 30.579 31.823 -0.482 0.000 0.654 53 V HN 0.314 nan 8.190 nan 0.000 0.451 54 A N -0.062 122.813 122.820 0.091 0.000 1.940 54 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 54 A C 1.928 179.544 177.584 0.052 0.000 1.176 54 A CA 2.004 54.092 52.037 0.084 0.000 0.631 54 A CB -0.626 18.319 19.000 -0.092 0.000 0.814 54 A HN 0.547 nan 8.150 nan 0.000 0.446 55 D N -0.984 119.402 120.400 -0.024 0.000 2.309 55 D HA -0.095 4.545 4.640 -0.000 0.000 0.212 55 D C 0.901 177.049 176.300 -0.254 0.000 0.968 55 D CA 0.947 54.862 54.000 -0.143 0.000 0.882 55 D CB -0.242 40.431 40.800 -0.213 0.000 0.918 55 D HN 0.653 nan 8.370 nan 0.000 0.503 56 H N -1.684 117.401 119.070 0.024 0.000 2.784 56 H HA 0.015 4.571 4.556 -0.000 0.000 0.273 56 H C 1.031 176.394 175.328 0.059 0.000 1.112 56 H CA -0.265 55.793 56.048 0.016 0.000 1.162 56 H CB 0.407 30.162 29.762 -0.012 0.000 1.586 56 H HN 0.121 nan 8.280 nan 0.000 0.548 57 Y N 2.422 122.750 120.300 0.046 0.000 2.224 57 Y HA -0.148 4.402 4.550 -0.000 0.000 0.289 57 Y C 2.075 177.979 175.900 0.007 0.000 1.146 57 Y CA 1.444 59.564 58.100 0.033 0.000 1.182 57 Y CB 0.225 38.736 38.460 0.084 0.000 0.983 57 Y HN 0.143 nan 8.280 nan 0.000 0.524 58 E N -0.281 119.869 120.200 -0.083 0.000 2.106 58 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 58 E C 2.093 178.606 176.600 -0.146 0.000 0.984 58 E CA 1.187 57.485 56.400 -0.171 0.000 0.806 58 E CB -0.127 29.522 29.700 -0.084 0.000 0.750 58 E HN 0.616 nan 8.360 nan 0.000 0.458 59 E N 0.862 121.021 120.200 -0.068 0.000 2.107 59 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 59 E C 2.120 178.681 176.600 -0.065 0.000 0.982 59 E CA 0.471 56.846 56.400 -0.040 0.000 0.809 59 E CB 0.074 29.791 29.700 0.029 0.000 0.756 59 E HN 0.194 nan 8.360 nan 0.000 0.459 60 L N 0.766 121.945 121.223 -0.073 0.000 2.056 60 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 60 L C 2.823 179.605 176.870 -0.146 0.000 1.078 60 L CA 1.005 55.798 54.840 -0.079 0.000 0.749 60 L CB -0.343 41.708 42.059 -0.013 0.000 0.901 60 L HN 0.183 nan 8.230 nan 0.000 0.433 61 Q N 0.285 119.904 119.800 -0.303 0.000 2.084 61 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 61 Q C 2.182 178.092 176.000 -0.151 0.000 0.978 61 Q CA 1.424 57.050 55.803 -0.294 0.000 0.844 61 Q CB -0.175 28.274 28.738 -0.481 0.000 0.898 61 Q HN 0.508 nan 8.270 nan 0.000 0.426 62 K N 0.378 120.698 120.400 -0.132 0.000 2.209 62 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 62 K C 1.853 178.422 176.600 -0.052 0.000 1.048 62 K CA 0.642 56.882 56.287 -0.078 0.000 0.940 62 K CB -0.012 32.448 32.500 -0.065 0.000 0.729 62 K HN 0.167 nan 8.250 nan 0.000 0.451 63 L N 0.060 121.248 121.223 -0.060 0.000 2.612 63 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 63 L C 0.846 177.702 176.870 -0.024 0.000 1.140 63 L CA 0.116 54.923 54.840 -0.055 0.000 0.896 63 L CB -0.146 41.862 42.059 -0.084 0.000 1.065 63 L HN 0.382 nan 8.230 nan 0.000 0.447 64 G N 0.658 109.458 108.800 0.000 0.000 2.176 64 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.252 64 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.252 64 G C 0.016 174.995 174.900 0.132 0.000 1.024 64 G CA 0.115 45.256 45.100 0.068 0.000 0.755 64 G HN 0.151 nan 8.290 nan 0.000 0.507 65 V N 0.994 120.949 119.914 0.068 0.000 2.370 65 V HA 0.442 4.562 4.120 -0.000 0.000 0.283 65 V C -0.027 176.102 176.094 0.058 0.000 1.023 65 V CA -1.097 61.277 62.300 0.123 0.000 0.857 65 V CB 1.666 33.536 31.823 0.079 0.000 0.985 65 V HN 0.258 nan 8.190 nan 0.000 0.443 66 D N 2.938 123.377 120.400 0.064 0.000 2.253 66 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 66 D C -0.548 175.609 176.300 -0.238 0.000 1.049 66 D CA -0.109 53.843 54.000 -0.080 0.000 0.929 66 D CB 2.584 43.289 40.800 -0.158 0.000 1.176 66 D HN 0.268 nan 8.370 nan 0.000 0.437 67 V N 1.950 121.611 119.914 -0.420 0.000 2.656 67 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 67 V C -1.201 174.371 176.094 -0.870 0.000 1.051 67 V CA -0.725 61.224 62.300 -0.584 0.000 0.893 67 V CB 1.391 32.797 31.823 -0.695 0.000 0.999 67 V HN 0.404 nan 8.190 nan 0.000 0.426 68 Y N 2.107 122.135 120.300 -0.454 0.000 2.327 68 Y HA 0.510 5.060 4.550 -0.000 0.000 0.325 68 Y C 0.557 176.265 175.900 -0.320 0.000 0.999 68 Y CA -0.669 57.202 58.100 -0.381 0.000 1.195 68 Y CB 2.024 40.135 38.460 -0.581 0.000 1.132 68 Y HN 0.655 nan 8.280 nan 0.000 0.455 69 S N 1.829 117.522 115.700 -0.011 0.000 2.586 69 S HA 0.833 5.303 4.470 -0.000 0.000 0.274 69 S C -0.664 173.983 174.600 0.078 0.000 1.281 69 S CA -0.599 57.683 58.200 0.138 0.000 1.035 69 S CB 1.549 64.951 63.200 0.337 0.000 0.962 69 S HN 0.343 nan 8.310 nan 0.000 0.512 70 V N 2.204 122.088 119.914 -0.051 0.000 2.686 70 V HA 0.792 4.912 4.120 -0.000 0.000 0.306 70 V C -0.188 175.733 176.094 -0.287 0.000 1.065 70 V CA -0.460 61.709 62.300 -0.219 0.000 0.894 70 V CB 1.498 32.896 31.823 -0.707 0.000 1.004 70 V HN 1.224 nan 8.190 nan 0.000 0.424 71 S N 1.273 116.856 115.700 -0.195 0.000 2.651 71 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 71 S C 0.549 175.152 174.600 0.005 0.000 1.148 71 S CA 0.111 58.131 58.200 -0.299 0.000 0.837 71 S CB 1.956 64.755 63.200 -0.669 0.000 1.138 71 S HN 1.014 nan 8.310 nan 0.000 0.478 72 T N -1.303 113.251 114.554 0.000 0.000 3.194 72 T HA 0.168 4.518 4.350 -0.000 0.000 0.251 72 T C 0.049 174.765 174.700 0.025 0.000 1.132 72 T CA 0.054 62.176 62.100 0.037 0.000 1.028 72 T CB -0.755 68.131 68.868 0.030 0.000 0.976 72 T HN 0.585 nan 8.240 nan 0.000 0.535 73 D N 2.864 123.277 120.400 0.020 0.000 2.377 73 D HA 0.243 4.883 4.640 -0.000 0.000 0.245 73 D C 0.803 177.020 176.300 -0.138 0.000 1.196 73 D CA 0.050 54.026 54.000 -0.039 0.000 0.962 73 D CB 1.176 41.959 40.800 -0.029 0.000 1.127 73 D HN 0.445 nan 8.370 nan 0.000 0.471 74 T N -2.136 112.321 114.554 -0.161 0.000 2.874 74 T HA 0.068 4.418 4.350 -0.000 0.000 0.281 74 T C 1.547 175.994 174.700 -0.420 0.000 0.994 74 T CA -0.531 61.469 62.100 -0.167 0.000 1.015 74 T CB 0.739 69.587 68.868 -0.033 0.000 1.028 74 T HN 0.435 nan 8.240 nan 0.000 0.523 75 H N 0.381 119.204 119.070 -0.411 0.000 2.456 75 H HA -0.048 4.508 4.556 -0.000 0.000 0.296 75 H C 1.559 176.739 175.328 -0.246 0.000 1.079 75 H CA 1.135 56.988 56.048 -0.326 0.000 1.322 75 H CB -0.898 28.633 29.762 -0.384 0.000 1.388 75 H HN 0.672 nan 8.280 nan 0.000 0.538 76 F N 1.908 121.488 119.950 -0.616 0.000 2.171 76 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 76 F C 2.737 178.497 175.800 -0.067 0.000 1.090 76 F CA 1.482 59.318 58.000 -0.274 0.000 1.293 76 F CB -0.459 38.342 39.000 -0.331 0.000 1.013 76 F HN 0.115 nan 8.300 nan 0.000 0.486 77 T N -1.564 113.029 114.554 0.065 0.000 2.777 77 T HA -0.184 4.165 4.350 -0.000 0.000 0.266 77 T C 1.554 176.368 174.700 0.189 0.000 1.040 77 T CA 1.689 63.870 62.100 0.136 0.000 1.141 77 T CB -0.581 68.327 68.868 0.067 0.000 0.868 77 T HN 0.420 nan 8.240 nan 0.000 0.444 78 H N 0.696 119.857 119.070 0.153 0.000 2.319 78 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 78 H C 2.497 177.749 175.328 -0.127 0.000 1.092 78 H CA 1.472 57.611 56.048 0.153 0.000 1.302 78 H CB -0.008 29.902 29.762 0.246 0.000 1.373 78 H HN 0.189 nan 8.280 nan 0.000 0.497 79 K N 1.506 121.770 120.400 -0.227 0.000 2.020 79 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 79 K C 2.322 178.783 176.600 -0.231 0.000 1.050 79 K CA 1.561 57.386 56.287 -0.769 0.000 0.929 79 K CB -0.459 31.898 32.500 -0.238 0.000 0.714 79 K HN 0.237 nan 8.250 nan 0.000 0.443 80 A N -0.235 122.627 122.820 0.069 0.000 1.933 80 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 80 A C 2.084 179.859 177.584 0.319 0.000 1.175 80 A CA 1.477 53.643 52.037 0.214 0.000 0.628 80 A CB -1.140 18.046 19.000 0.310 0.000 0.814 80 A HN 0.696 nan 8.150 nan 0.000 0.444 81 W N 0.251 121.539 121.300 -0.021 0.000 2.388 81 W HA -0.159 4.501 4.660 -0.000 0.000 0.294 81 W C 2.060 178.495 176.519 -0.140 0.000 1.212 81 W CA 1.502 58.649 57.345 -0.330 0.000 1.271 81 W CB -0.985 28.066 29.460 -0.682 0.000 1.126 81 W HN 0.654 nan 8.180 nan 0.000 0.535 82 H N -0.956 118.061 119.070 -0.088 0.000 2.456 82 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 82 H C 2.180 177.458 175.328 -0.085 0.000 1.079 82 H CA 2.380 58.328 56.048 -0.166 0.000 1.322 82 H CB 0.013 29.676 29.762 -0.165 0.000 1.388 82 H HN -0.087 nan 8.280 nan 0.000 0.538 83 S N -1.354 114.387 115.700 0.069 0.000 2.458 83 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 83 S C 2.057 176.683 174.600 0.044 0.000 1.019 83 S CA 0.691 58.926 58.200 0.057 0.000 0.937 83 S CB 0.164 63.418 63.200 0.090 0.000 0.788 83 S HN 0.641 nan 8.310 nan 0.000 0.511 84 S N 0.075 115.836 115.700 0.102 0.000 2.492 84 S HA 0.226 4.696 4.470 -0.000 0.000 0.218 84 S C 0.722 175.377 174.600 0.092 0.000 1.016 84 S CA -0.317 57.966 58.200 0.138 0.000 0.916 84 S CB 0.137 63.505 63.200 0.281 0.000 0.791 84 S HN 0.199 nan 8.310 nan 0.000 0.513 85 S N 0.711 116.407 115.700 -0.006 0.000 2.454 85 S HA 0.401 4.871 4.470 -0.000 0.000 0.306 85 S C 0.614 175.095 174.600 -0.200 0.000 1.100 85 S CA -0.579 57.565 58.200 -0.094 0.000 1.087 85 S CB 1.161 64.225 63.200 -0.226 0.000 1.019 85 S HN 0.180 nan 8.310 nan 0.000 0.480 86 E N 2.421 122.535 120.200 -0.143 0.000 2.208 86 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 86 E C 2.012 178.482 176.600 -0.217 0.000 0.988 86 E CA 1.461 57.764 56.400 -0.163 0.000 0.828 86 E CB -0.421 29.220 29.700 -0.098 0.000 0.763 86 E HN 0.859 nan 8.360 nan 0.000 0.478 87 T N -0.725 113.688 114.554 -0.235 0.000 3.014 87 T HA -0.010 4.340 4.350 -0.000 0.000 0.263 87 T C 1.747 176.215 174.700 -0.388 0.000 1.078 87 T CA 0.278 62.222 62.100 -0.260 0.000 1.135 87 T CB 0.045 68.790 68.868 -0.205 0.000 0.895 87 T HN -0.057 nan 8.240 nan 0.000 0.480 88 I N 1.937 122.182 120.570 -0.542 0.000 2.617 88 I HA 0.191 4.361 4.170 -0.000 0.000 0.256 88 I C 3.032 178.767 176.117 -0.638 0.000 1.167 88 I CA 0.819 61.710 61.300 -0.683 0.000 1.469 88 I CB -1.701 35.666 38.000 -1.055 0.000 1.098 88 I HN 0.390 nan 8.210 nan 0.000 0.436 89 A N 2.100 124.527 122.820 -0.656 0.000 2.019 89 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 89 A C 2.194 179.452 177.584 -0.543 0.000 1.164 89 A CA 1.639 53.166 52.037 -0.850 0.000 0.644 89 A CB -0.601 18.118 19.000 -0.469 0.000 0.805 89 A HN 0.606 nan 8.150 nan 0.000 0.449 90 K N -0.418 119.770 120.400 -0.353 0.000 2.486 90 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 90 K C 0.106 176.567 176.600 -0.231 0.000 1.033 90 K CA 0.044 56.195 56.287 -0.227 0.000 1.004 90 K CB -0.297 32.093 32.500 -0.184 0.000 0.798 90 K HN 0.425 nan 8.250 nan 0.000 0.495 91 I N 2.519 122.906 120.570 -0.304 0.000 2.533 91 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 91 I C 0.635 176.509 176.117 -0.405 0.000 1.109 91 I CA 0.217 61.203 61.300 -0.523 0.000 1.412 91 I CB 0.830 38.428 38.000 -0.670 0.000 1.396 91 I HN 0.184 nan 8.210 nan 0.000 0.543 92 K N 5.449 125.507 120.400 -0.571 0.000 2.413 92 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 92 K C -0.590 175.728 176.600 -0.470 0.000 1.041 92 K CA -0.239 55.831 56.287 -0.361 0.000 1.082 92 K CB 0.514 32.964 32.500 -0.084 0.000 0.871 92 K HN 0.520 nan 8.250 nan 0.000 0.535 93 Y N -0.895 119.015 120.300 -0.650 0.000 2.480 93 Y HA 0.679 5.229 4.550 -0.000 0.000 0.323 93 Y C 0.161 175.847 175.900 -0.356 0.000 1.267 93 Y CA -2.337 55.364 58.100 -0.666 0.000 1.336 93 Y CB 0.205 38.081 38.460 -0.974 0.000 1.361 93 Y HN -0.188 nan 8.280 nan 0.000 0.518 94 A N 2.390 125.214 122.820 0.006 0.000 2.454 94 A HA 0.427 4.747 4.320 -0.000 0.000 0.260 94 A C -0.391 177.304 177.584 0.186 0.000 1.106 94 A CA -0.523 51.554 52.037 0.068 0.000 0.780 94 A CB -0.646 18.438 19.000 0.141 0.000 1.044 94 A HN 0.775 nan 8.150 nan 0.000 0.498 95 M N 4.166 123.872 119.600 0.176 0.000 2.080 95 M HA 0.307 4.787 4.480 -0.000 0.000 0.350 95 M C -0.711 175.747 176.300 0.264 0.000 1.143 95 M CA 0.218 55.609 55.300 0.151 0.000 1.064 95 M CB 0.428 33.069 32.600 0.068 0.000 1.429 95 M HN 0.531 nan 8.290 nan 0.000 0.418 96 I N 2.079 122.788 120.570 0.232 0.000 2.474 96 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 96 I C 0.953 177.322 176.117 0.420 0.000 1.048 96 I CA -0.191 61.276 61.300 0.278 0.000 1.383 96 I CB 1.138 39.234 38.000 0.160 0.000 1.412 96 I HN 0.663 nan 8.210 nan 0.000 0.531 97 G N 3.095 112.108 108.800 0.355 0.000 2.348 97 G HA2 0.346 4.305 3.960 -0.000 0.000 0.312 97 G HA3 0.346 4.305 3.960 -0.000 0.000 0.312 97 G C -0.769 174.229 174.900 0.164 0.000 1.126 97 G CA -0.124 45.130 45.100 0.256 0.000 0.865 97 G HN 0.678 nan 8.290 nan 0.000 0.474 98 D N 2.076 122.557 120.400 0.134 0.000 2.861 98 D HA 0.274 4.914 4.640 -0.000 0.000 0.357 98 D C -0.977 175.375 176.300 0.087 0.000 1.250 98 D CA -1.438 52.632 54.000 0.117 0.000 0.802 98 D CB 1.231 42.115 40.800 0.140 0.000 1.141 98 D HN 0.179 nan 8.370 nan 0.000 0.489 99 P HA -0.171 nan 4.420 nan 0.000 0.218 99 P C 1.316 178.647 177.300 0.051 0.000 1.148 99 P CA 1.255 64.388 63.100 0.055 0.000 0.822 99 P CB -0.012 31.722 31.700 0.056 0.000 0.784 100 T N -5.011 109.578 114.554 0.058 0.000 3.067 100 T HA 0.226 4.576 4.350 -0.000 0.000 0.261 100 T C 1.683 176.411 174.700 0.046 0.000 1.110 100 T CA 0.983 63.112 62.100 0.048 0.000 1.113 100 T CB -1.083 67.815 68.868 0.049 0.000 0.917 100 T HN 0.258 nan 8.240 nan 0.000 0.499 101 G N 0.700 109.536 108.800 0.060 0.000 2.179 101 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 101 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 101 G C 1.155 176.089 174.900 0.056 0.000 0.977 101 G CA 0.376 45.510 45.100 0.057 0.000 0.641 101 G HN 1.081 nan 8.290 nan 0.000 0.533 102 A N -0.130 122.727 122.820 0.063 0.000 1.930 102 A HA 0.285 4.605 4.320 -0.000 0.000 0.217 102 A C 2.362 179.989 177.584 0.071 0.000 1.175 102 A CA 1.856 53.926 52.037 0.056 0.000 0.627 102 A CB -0.288 18.750 19.000 0.063 0.000 0.815 102 A HN 0.892 nan 8.150 nan 0.000 0.443 103 L N -0.601 120.693 121.223 0.118 0.000 2.027 103 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 103 L C 2.670 179.686 176.870 0.244 0.000 1.074 103 L CA 2.089 57.020 54.840 0.151 0.000 0.745 103 L CB -0.583 41.550 42.059 0.123 0.000 0.898 103 L HN 0.406 nan 8.230 nan 0.000 0.433 104 T N -0.612 114.068 114.554 0.211 0.000 2.746 104 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 104 T C 1.908 176.557 174.700 -0.085 0.000 1.039 104 T CA 1.266 63.380 62.100 0.024 0.000 1.142 104 T CB -0.176 68.718 68.868 0.043 0.000 0.866 104 T HN 0.338 nan 8.240 nan 0.000 0.444 105 R N 0.947 121.428 120.500 -0.032 0.000 2.115 105 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 105 R C 2.331 178.570 176.300 -0.102 0.000 1.111 105 R CA 0.909 56.973 56.100 -0.061 0.000 0.976 105 R CB -0.238 30.040 30.300 -0.036 0.000 0.870 105 R HN 0.286 nan 8.270 nan 0.000 0.445 106 N N 0.383 119.020 118.700 -0.105 0.000 2.149 106 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 106 N C 0.840 176.080 175.510 -0.449 0.000 1.019 106 N CA 1.286 54.188 53.050 -0.247 0.000 0.857 106 N CB -0.140 38.192 38.487 -0.259 0.000 0.997 106 N HN 0.132 nan 8.380 nan 0.000 0.426 107 F N 0.368 120.087 119.950 -0.385 0.000 2.664 107 F HA 0.096 4.623 4.527 -0.000 0.000 0.301 107 F C 0.509 176.084 175.800 -0.376 0.000 1.126 107 F CA -0.331 57.313 58.000 -0.592 0.000 1.373 107 F CB -0.186 38.210 39.000 -1.006 0.000 1.042 107 F HN -0.084 nan 8.300 nan 0.000 0.535 108 D N 1.233 121.551 120.400 -0.137 0.000 2.751 108 D HA -0.323 4.317 4.640 -0.000 0.000 0.233 108 D C 0.522 176.792 176.300 -0.050 0.000 1.149 108 D CA 0.808 54.764 54.000 -0.073 0.000 0.682 108 D CB -1.333 39.445 40.800 -0.037 0.000 1.068 108 D HN 0.475 nan 8.370 nan 0.000 0.429 109 N N -0.576 118.046 118.700 -0.130 0.000 2.291 109 N HA 0.092 4.832 4.740 -0.000 0.000 0.244 109 N C -0.193 175.230 175.510 -0.146 0.000 1.216 109 N CA -0.554 52.398 53.050 -0.164 0.000 0.879 109 N CB 0.126 38.376 38.487 -0.395 0.000 1.167 109 N HN 0.172 nan 8.380 nan 0.000 0.515 110 M N 1.635 121.181 119.600 -0.091 0.000 2.188 110 M HA 0.282 4.762 4.480 -0.000 0.000 0.357 110 M C -0.565 175.718 176.300 -0.028 0.000 1.204 110 M CA -0.178 55.090 55.300 -0.053 0.000 1.095 110 M CB 0.658 33.237 32.600 -0.036 0.000 1.604 110 M HN -0.111 nan 8.290 nan 0.000 0.464 111 R N 4.005 124.496 120.500 -0.015 0.000 2.296 111 R HA 0.141 4.481 4.340 -0.000 0.000 0.327 111 R C 0.570 176.870 176.300 -0.001 0.000 1.137 111 R CA -0.495 55.602 56.100 -0.004 0.000 1.020 111 R CB 0.221 30.525 30.300 0.006 0.000 1.110 111 R HN 0.696 nan 8.270 nan 0.000 0.499 112 E N 1.951 122.149 120.200 -0.004 0.000 2.097 112 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 112 E C 1.028 177.630 176.600 0.003 0.000 1.000 112 E CA 1.790 58.189 56.400 -0.001 0.000 0.804 112 E CB 0.042 29.740 29.700 -0.003 0.000 0.740 112 E HN 0.668 nan 8.360 nan 0.000 0.454 113 D N -0.278 120.124 120.400 0.004 0.000 2.378 113 D HA -0.104 4.536 4.640 -0.000 0.000 0.227 113 D C 1.137 177.443 176.300 0.010 0.000 1.012 113 D CA 0.666 54.670 54.000 0.007 0.000 0.905 113 D CB -0.115 40.690 40.800 0.007 0.000 0.895 113 D HN 0.254 nan 8.370 nan 0.000 0.532 114 E N -1.238 118.969 120.200 0.011 0.000 2.474 114 E HA 0.220 4.570 4.350 -0.000 0.000 0.215 114 E C 1.179 177.787 176.600 0.014 0.000 0.867 114 E CA 0.261 56.670 56.400 0.015 0.000 1.135 114 E CB 0.781 30.494 29.700 0.021 0.000 1.147 114 E HN 0.273 nan 8.360 nan 0.000 0.534 115 G N 2.032 110.838 108.800 0.011 0.000 2.153 115 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.252 115 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.252 115 G C 0.047 174.955 174.900 0.013 0.000 0.994 115 G CA 0.500 45.607 45.100 0.011 0.000 0.698 115 G HN 0.123 nan 8.290 nan 0.000 0.521 116 L N -0.449 120.781 121.223 0.013 0.000 2.341 116 L HA 0.835 5.175 4.340 -0.000 0.000 0.267 116 L C 0.762 177.639 176.870 0.010 0.000 1.009 116 L CA -0.866 53.982 54.840 0.013 0.000 0.819 116 L CB 1.953 44.024 42.059 0.021 0.000 1.323 116 L HN 0.235 nan 8.230 nan 0.000 0.425 117 A N 0.876 123.705 122.820 0.015 0.000 2.371 117 A HA 0.296 4.616 4.320 -0.000 0.000 0.257 117 A C -0.320 177.273 177.584 0.016 0.000 1.089 117 A CA -0.438 51.606 52.037 0.012 0.000 0.794 117 A CB 0.164 19.232 19.000 0.113 0.000 1.029 117 A HN 0.726 nan 8.150 nan 0.000 0.488 118 D N 0.095 120.485 120.400 -0.016 0.000 2.358 118 D HA 0.120 4.760 4.640 -0.000 0.000 0.244 118 D C 0.184 176.497 176.300 0.022 0.000 1.163 118 D CA 0.009 54.010 54.000 0.001 0.000 0.945 118 D CB 0.587 41.375 40.800 -0.020 0.000 1.152 118 D HN 0.489 nan 8.370 nan 0.000 0.451 119 R N 0.527 121.038 120.500 0.018 0.000 2.853 119 R HA 0.334 4.674 4.340 -0.000 0.000 0.238 119 R C -0.856 175.393 176.300 -0.085 0.000 1.538 119 R CA -0.138 55.957 56.100 -0.009 0.000 1.166 119 R CB -0.371 29.937 30.300 0.013 0.000 1.201 119 R HN 0.324 nan 8.270 nan 0.000 0.606 120 A N 1.961 124.732 122.820 -0.082 0.000 2.413 120 A HA 0.633 4.953 4.320 -0.000 0.000 0.307 120 A C -0.767 176.720 177.584 -0.162 0.000 1.087 120 A CA -0.590 51.354 52.037 -0.155 0.000 0.750 120 A CB 2.080 21.005 19.000 -0.126 0.000 1.296 120 A HN 0.432 nan 8.150 nan 0.000 0.423 121 T N 1.195 115.563 114.554 -0.310 0.000 2.861 121 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 121 T C -1.363 173.177 174.700 -0.267 0.000 1.003 121 T CA 0.062 62.087 62.100 -0.126 0.000 0.977 121 T CB 0.505 69.368 68.868 -0.008 0.000 0.996 121 T HN 0.352 nan 8.240 nan 0.000 0.448 122 F N 1.348 121.422 119.950 0.206 0.000 2.529 122 F HA 0.570 5.097 4.527 -0.000 0.000 0.320 122 F C -0.237 175.752 175.800 0.315 0.000 1.118 122 F CA -1.055 57.095 58.000 0.249 0.000 0.915 122 F CB 1.704 40.856 39.000 0.253 0.000 1.161 122 F HN 0.187 nan 8.300 nan 0.000 0.445 123 V N 4.470 124.653 119.914 0.447 0.000 2.370 123 V HA 0.526 4.646 4.120 -0.000 0.000 0.279 123 V C -0.482 175.889 176.094 0.462 0.000 1.029 123 V CA -0.714 61.848 62.300 0.437 0.000 0.870 123 V CB 1.506 33.550 31.823 0.367 0.000 0.984 123 V HN 0.511 nan 8.190 nan 0.000 0.451 124 V N 4.722 124.916 119.914 0.466 0.000 2.448 124 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 124 V C -0.216 175.887 176.094 0.014 0.000 1.025 124 V CA -0.880 61.598 62.300 0.297 0.000 0.859 124 V CB 1.909 33.965 31.823 0.389 0.000 0.988 124 V HN 1.032 nan 8.190 nan 0.000 0.431 125 D N 5.512 125.696 120.400 -0.359 0.000 2.398 125 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 125 D C -1.968 173.911 176.300 -0.702 0.000 1.227 125 D CA -2.063 51.214 54.000 -1.204 0.000 0.980 125 D CB 0.553 40.676 40.800 -1.129 0.000 1.106 125 D HN 0.193 nan 8.370 nan 0.000 0.493 126 P HA -0.148 nan 4.420 nan 0.000 0.217 126 P C 0.574 177.758 177.300 -0.194 0.000 1.148 126 P CA 1.555 64.439 63.100 -0.361 0.000 0.828 126 P CB 0.074 31.596 31.700 -0.296 0.000 0.783 127 Q N -1.630 118.051 119.800 -0.198 0.000 2.322 127 Q HA 0.327 4.667 4.340 -0.000 0.000 0.203 127 Q C 1.338 177.287 176.000 -0.085 0.000 0.923 127 Q CA 0.681 56.418 55.803 -0.111 0.000 0.949 127 Q CB -0.830 27.852 28.738 -0.093 0.000 1.039 127 Q HN 0.180 nan 8.270 nan 0.000 0.496 128 G N 0.033 108.779 108.800 -0.089 0.000 2.148 128 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 128 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 128 G C -0.038 174.845 174.900 -0.028 0.000 0.981 128 G CA -0.120 44.963 45.100 -0.029 0.000 0.670 128 G HN 0.271 nan 8.290 nan 0.000 0.528 129 I N 1.167 121.706 120.570 -0.051 0.000 2.395 129 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 129 I C 1.219 177.362 176.117 0.043 0.000 1.023 129 I CA -1.639 59.652 61.300 -0.015 0.000 1.350 129 I CB 0.977 38.964 38.000 -0.022 0.000 1.409 129 I HN 0.021 nan 8.210 nan 0.000 0.507 130 I N 6.319 126.946 120.570 0.095 0.000 2.452 130 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 130 I C 1.215 177.448 176.117 0.192 0.000 1.079 130 I CA 0.080 61.502 61.300 0.202 0.000 1.387 130 I CB 0.542 38.694 38.000 0.253 0.000 1.404 130 I HN 0.529 nan 8.210 nan 0.000 0.522 131 Q N 5.332 125.276 119.800 0.240 0.000 2.317 131 Q HA 0.411 4.751 4.340 -0.000 0.000 0.220 131 Q C -0.030 176.091 176.000 0.202 0.000 0.873 131 Q CA 0.099 56.036 55.803 0.225 0.000 0.936 131 Q CB 1.380 30.303 28.738 0.309 0.000 1.105 131 Q HN 0.759 nan 8.270 nan 0.000 0.520 132 A N 0.620 123.568 122.820 0.213 0.000 2.566 132 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 132 A C -1.345 176.305 177.584 0.111 0.000 1.059 132 A CA -0.553 51.572 52.037 0.146 0.000 0.691 132 A CB 1.155 20.238 19.000 0.138 0.000 1.282 132 A HN 0.111 nan 8.150 nan 0.000 0.401 133 I N 0.825 121.404 120.570 0.016 0.000 2.686 133 I HA 0.566 4.736 4.170 -0.000 0.000 0.295 133 I C -0.444 175.574 176.117 -0.164 0.000 1.114 133 I CA -0.323 60.880 61.300 -0.161 0.000 1.038 133 I CB 2.452 40.359 38.000 -0.155 0.000 1.238 133 I HN 0.819 nan 8.210 nan 0.000 0.420 134 E N 5.206 125.250 120.200 -0.260 0.000 2.275 134 E HA 0.690 5.040 4.350 -0.000 0.000 0.270 134 E C -2.010 174.464 176.600 -0.210 0.000 0.882 134 E CA -0.581 55.722 56.400 -0.162 0.000 0.758 134 E CB 2.595 32.247 29.700 -0.081 0.000 1.195 134 E HN 0.372 nan 8.360 nan 0.000 0.419 135 V N 2.943 122.776 119.914 -0.135 0.000 2.623 135 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 135 V C -0.207 175.854 176.094 -0.056 0.000 1.054 135 V CA -0.701 61.532 62.300 -0.112 0.000 0.882 135 V CB 1.646 33.412 31.823 -0.095 0.000 1.002 135 V HN 0.852 nan 8.190 nan 0.000 0.424 136 T N 1.194 115.724 114.554 -0.039 0.000 2.916 136 T HA 0.879 5.229 4.350 -0.000 0.000 0.292 136 T C 0.125 174.829 174.700 0.006 0.000 1.055 136 T CA -0.221 61.874 62.100 -0.009 0.000 1.009 136 T CB 1.987 70.859 68.868 0.006 0.000 1.118 136 T HN 1.221 nan 8.240 nan 0.000 0.497 137 A N 0.923 123.753 122.820 0.016 0.000 2.475 137 A HA 0.310 4.630 4.320 -0.000 0.000 0.239 137 A C 1.566 179.176 177.584 0.043 0.000 1.087 137 A CA 0.413 52.465 52.037 0.026 0.000 0.779 137 A CB -0.530 18.486 19.000 0.027 0.000 1.036 137 A HN 1.178 nan 8.150 nan 0.000 0.506 138 E N 0.652 120.883 120.200 0.051 0.000 2.086 138 E HA -0.159 4.191 4.350 -0.000 0.000 0.200 138 E C 1.552 178.207 176.600 0.091 0.000 1.012 138 E CA 2.311 58.756 56.400 0.075 0.000 0.812 138 E CB -0.510 29.235 29.700 0.075 0.000 0.743 138 E HN 0.729 nan 8.360 nan 0.000 0.453 139 G N -0.339 108.506 108.800 0.076 0.000 3.233 139 G HA2 0.198 4.158 3.960 -0.000 0.000 0.227 139 G HA3 0.198 4.158 3.960 -0.000 0.000 0.227 139 G C 0.212 175.156 174.900 0.073 0.000 1.175 139 G CA -0.281 44.866 45.100 0.079 0.000 0.781 139 G HN 0.199 nan 8.290 nan 0.000 0.542 140 I N 1.789 122.399 120.570 0.068 0.000 2.390 140 I HA 0.333 4.503 4.170 -0.000 0.000 0.283 140 I C 0.868 177.029 176.117 0.073 0.000 1.016 140 I CA -0.919 60.417 61.300 0.061 0.000 1.151 140 I CB 1.607 39.633 38.000 0.044 0.000 1.293 140 I HN 0.023 nan 8.210 nan 0.000 0.458 141 G N 5.774 114.624 108.800 0.084 0.000 2.527 141 G HA2 0.369 4.329 3.960 -0.000 0.000 0.248 141 G HA3 0.369 4.329 3.960 -0.000 0.000 0.248 141 G C 0.011 174.969 174.900 0.097 0.000 1.231 141 G CA -0.385 44.777 45.100 0.103 0.000 0.838 141 G HN 0.563 nan 8.290 nan 0.000 0.570 142 R N -0.230 120.349 120.500 0.131 0.000 2.541 142 R HA 0.350 4.690 4.340 -0.000 0.000 0.263 142 R C -0.770 175.603 176.300 0.122 0.000 1.112 142 R CA -0.580 55.599 56.100 0.131 0.000 1.170 142 R CB 0.853 31.272 30.300 0.198 0.000 1.167 142 R HN 0.493 nan 8.270 nan 0.000 0.582 143 D N -0.359 120.097 120.400 0.095 0.000 2.505 143 D HA 0.214 4.854 4.640 -0.000 0.000 0.250 143 D C 0.174 176.486 176.300 0.019 0.000 1.164 143 D CA -0.279 53.755 54.000 0.057 0.000 0.870 143 D CB 1.892 42.714 40.800 0.036 0.000 1.160 143 D HN 0.568 nan 8.370 nan 0.000 0.549 144 A N 2.814 125.626 122.820 -0.014 0.000 1.978 144 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 144 A C 2.073 179.465 177.584 -0.321 0.000 1.170 144 A CA 2.151 54.102 52.037 -0.143 0.000 0.636 144 A CB -0.376 18.555 19.000 -0.115 0.000 0.810 144 A HN 0.606 nan 8.150 nan 0.000 0.448 145 S N 0.268 115.805 115.700 -0.272 0.000 2.402 145 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 145 S C 1.334 175.853 174.600 -0.135 0.000 1.021 145 S CA 1.356 59.401 58.200 -0.259 0.000 0.974 145 S CB -0.458 62.689 63.200 -0.089 0.000 0.800 145 S HN 0.555 nan 8.310 nan 0.000 0.484 146 D N 1.689 122.046 120.400 -0.072 0.000 2.117 146 D HA -0.019 4.621 4.640 -0.000 0.000 0.198 146 D C 1.939 178.224 176.300 -0.025 0.000 0.982 146 D CA 0.885 54.868 54.000 -0.029 0.000 0.828 146 D CB -0.619 40.180 40.800 -0.000 0.000 0.967 146 D HN 0.398 nan 8.370 nan 0.000 0.464 147 L N 0.882 122.085 121.223 -0.033 0.000 2.012 147 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 147 L C 2.187 179.036 176.870 -0.033 0.000 1.073 147 L CA 1.424 56.259 54.840 -0.008 0.000 0.748 147 L CB -0.714 41.347 42.059 0.005 0.000 0.891 147 L HN -0.012 nan 8.230 nan 0.000 0.431 148 L N -0.692 120.470 121.223 -0.102 0.000 2.042 148 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 148 L C 2.855 179.699 176.870 -0.043 0.000 1.076 148 L CA 1.677 56.459 54.840 -0.096 0.000 0.749 148 L CB -0.514 41.445 42.059 -0.167 0.000 0.893 148 L HN 0.336 nan 8.230 nan 0.000 0.432 149 R N 0.474 120.955 120.500 -0.032 0.000 2.081 149 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 149 R C 2.263 178.608 176.300 0.075 0.000 1.131 149 R CA 1.593 57.703 56.100 0.016 0.000 0.960 149 R CB -0.005 30.299 30.300 0.006 0.000 0.856 149 R HN 0.292 nan 8.270 nan 0.000 0.436 150 K N 0.079 120.511 120.400 0.052 0.000 2.097 150 K HA -0.070 4.249 4.320 -0.000 0.000 0.205 150 K C 2.065 178.694 176.600 0.047 0.000 1.050 150 K CA 1.412 57.741 56.287 0.070 0.000 0.938 150 K CB -0.075 32.464 32.500 0.065 0.000 0.718 150 K HN 0.221 nan 8.250 nan 0.000 0.442 151 I N 1.239 121.810 120.570 0.003 0.000 2.226 151 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 151 I C 2.019 178.039 176.117 -0.161 0.000 1.100 151 I CA 1.352 62.592 61.300 -0.099 0.000 1.374 151 I CB -0.157 37.781 38.000 -0.104 0.000 1.057 151 I HN 0.122 nan 8.210 nan 0.000 0.413 152 K N 0.846 121.234 120.400 -0.019 0.000 2.097 152 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 152 K C 2.237 178.968 176.600 0.217 0.000 1.050 152 K CA 1.401 57.740 56.287 0.087 0.000 0.938 152 K CB -0.207 32.389 32.500 0.160 0.000 0.718 152 K HN 0.293 nan 8.250 nan 0.000 0.442 153 A N 1.340 124.300 122.820 0.233 0.000 1.930 153 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 153 A C 2.324 179.892 177.584 -0.028 0.000 1.175 153 A CA 1.608 53.659 52.037 0.023 0.000 0.627 153 A CB -0.530 18.513 19.000 0.072 0.000 0.815 153 A HN 0.310 nan 8.150 nan 0.000 0.443 154 A N -0.689 122.123 122.820 -0.013 0.000 1.898 154 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 154 A C 2.118 179.689 177.584 -0.021 0.000 1.181 154 A CA 1.562 53.620 52.037 0.034 0.000 0.620 154 A CB -0.503 18.547 19.000 0.083 0.000 0.819 154 A HN 0.624 nan 8.150 nan 0.000 0.442 155 Q N -2.195 117.434 119.800 -0.286 0.000 2.119 155 Q HA -0.164 4.176 4.340 -0.000 0.000 0.201 155 Q C 1.947 177.951 176.000 0.007 0.000 0.972 155 Q CA 1.596 57.249 55.803 -0.250 0.000 0.847 155 Q CB -0.270 28.205 28.738 -0.437 0.000 0.903 155 Q HN 0.842 nan 8.270 nan 0.000 0.433 156 Y N 0.901 121.171 120.300 -0.051 0.000 2.163 156 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 156 Y C 2.181 178.113 175.900 0.054 0.000 1.136 156 Y CA 1.551 59.665 58.100 0.023 0.000 1.147 156 Y CB -0.075 38.250 38.460 -0.225 0.000 0.987 156 Y HN 0.033 nan 8.280 nan 0.000 0.509 157 V N -1.341 118.634 119.914 0.102 0.000 2.515 157 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 157 V C 2.285 178.399 176.094 0.034 0.000 1.058 157 V CA 1.574 63.913 62.300 0.066 0.000 1.064 157 V CB -1.728 30.129 31.823 0.057 0.000 0.675 157 V HN 0.396 nan 8.190 nan 0.000 0.461 158 A N 0.727 123.596 122.820 0.082 0.000 1.933 158 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 158 A C 2.347 179.914 177.584 -0.029 0.000 1.175 158 A CA 2.074 54.171 52.037 0.100 0.000 0.628 158 A CB -0.832 18.343 19.000 0.291 0.000 0.814 158 A HN 1.017 nan 8.150 nan 0.000 0.444 159 A N -2.001 120.723 122.820 -0.159 0.000 2.178 159 A HA 0.151 4.471 4.320 -0.000 0.000 0.211 159 A C 0.743 177.902 177.584 -0.709 0.000 1.157 159 A CA 0.177 51.972 52.037 -0.404 0.000 0.780 159 A CB -0.147 18.556 19.000 -0.496 0.000 0.828 159 A HN 0.554 nan 8.150 nan 0.000 0.476 160 H N -0.029 118.885 119.070 -0.260 0.000 2.380 160 H HA 0.251 4.807 4.556 -0.000 0.000 0.231 160 H C -2.969 172.293 175.328 -0.110 0.000 1.415 160 H CA -2.000 53.906 56.048 -0.236 0.000 1.433 160 H CB 0.048 29.546 29.762 -0.441 0.000 1.544 160 H HN 0.194 nan 8.280 nan 0.000 0.503 161 P HA 0.057 nan 4.420 nan 0.000 0.265 161 P C 1.185 178.502 177.300 0.030 0.000 1.193 161 P CA 1.222 64.328 63.100 0.011 0.000 0.765 161 P CB 0.813 32.510 31.700 -0.005 0.000 0.823 162 G N 1.498 110.316 108.800 0.030 0.000 2.213 162 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 162 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 162 G C -0.025 174.898 174.900 0.037 0.000 0.991 162 G CA -0.291 44.827 45.100 0.030 0.000 0.629 162 G HN 0.547 nan 8.290 nan 0.000 0.517 163 E N -0.404 119.828 120.200 0.052 0.000 2.244 163 E HA 0.664 5.014 4.350 -0.000 0.000 0.266 163 E C -0.116 176.504 176.600 0.032 0.000 0.914 163 E CA -0.492 55.941 56.400 0.056 0.000 0.794 163 E CB 2.883 32.652 29.700 0.115 0.000 1.210 163 E HN 0.802 nan 8.360 nan 0.000 0.414 164 V N -1.952 117.954 119.914 -0.015 0.000 3.007 164 V HA 0.527 4.647 4.120 -0.000 0.000 0.311 164 V C -0.759 175.230 176.094 -0.174 0.000 1.120 164 V CA -1.038 61.226 62.300 -0.061 0.000 0.980 164 V CB 1.532 33.336 31.823 -0.031 0.000 1.033 164 V HN 0.793 nan 8.190 nan 0.000 0.429 165 C N 4.282 123.429 119.300 -0.254 0.000 2.246 165 C HA 0.659 5.119 4.460 -0.000 0.000 0.329 165 C C -1.619 173.305 174.990 -0.110 0.000 1.221 165 C CA -0.518 58.253 59.018 -0.412 0.000 1.697 165 C CB -0.117 27.224 27.740 -0.664 0.000 2.312 165 C HN 0.865 nan 8.230 nan 0.000 0.509 166 P HA 0.238 nan 4.420 nan 0.000 0.272 166 P C -0.160 177.199 177.300 0.099 0.000 1.254 166 P CA -0.115 63.017 63.100 0.053 0.000 0.795 166 P CB 0.450 32.196 31.700 0.077 0.000 1.022 167 A N 0.807 123.670 122.820 0.072 0.000 2.520 167 A HA 0.080 4.400 4.320 -0.000 0.000 0.235 167 A C 0.765 178.402 177.584 0.088 0.000 1.065 167 A CA 0.499 52.578 52.037 0.070 0.000 0.764 167 A CB -0.799 18.227 19.000 0.044 0.000 1.002 167 A HN 0.658 nan 8.150 nan 0.000 0.502 168 K N -0.875 119.574 120.400 0.081 0.000 3.529 168 K HA -0.220 4.100 4.320 -0.000 0.000 0.313 168 K C -0.067 176.571 176.600 0.063 0.000 1.316 168 K CA 1.423 57.742 56.287 0.053 0.000 0.988 168 K CB -1.910 30.600 32.500 0.018 0.000 1.252 168 K HN 0.807 nan 8.250 nan 0.000 0.438 169 W N 2.459 123.725 121.300 -0.056 0.000 2.477 169 W HA -0.032 4.628 4.660 -0.000 0.000 0.339 169 W C 0.149 176.613 176.519 -0.092 0.000 1.195 169 W CA 1.054 58.346 57.345 -0.088 0.000 1.324 169 W CB 0.431 29.823 29.460 -0.113 0.000 1.170 169 W HN -0.020 nan 8.180 nan 0.000 0.570 170 K N 4.037 123.658 120.400 -1.299 0.000 2.532 170 K HA 0.115 4.435 4.320 -0.000 0.000 0.265 170 K C -0.784 174.693 176.600 -1.870 0.000 0.948 170 K CA -1.065 54.452 56.287 -1.283 0.000 0.842 170 K CB 1.855 34.005 32.500 -0.583 0.000 1.392 170 K HN 0.415 nan 8.250 nan 0.000 0.436 171 E N 0.411 119.817 120.200 -1.324 0.000 2.608 171 E HA -0.055 4.295 4.350 -0.000 0.000 0.259 171 E C 0.762 177.076 176.600 -0.477 0.000 0.951 171 E CA 1.174 57.134 56.400 -0.732 0.000 0.945 171 E CB 0.178 29.718 29.700 -0.268 0.000 0.916 171 E HN 0.909 nan 8.360 nan 0.000 0.477 172 G N 3.073 111.705 108.800 -0.279 0.000 2.254 172 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.225 172 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.225 172 G C 0.218 175.017 174.900 -0.168 0.000 1.003 172 G CA 0.049 45.049 45.100 -0.167 0.000 0.622 172 G HN 0.538 nan 8.290 nan 0.000 0.507 173 E N 0.760 120.770 120.200 -0.315 0.000 2.345 173 E HA 0.588 4.938 4.350 -0.000 0.000 0.259 173 E C 0.795 177.415 176.600 0.033 0.000 1.117 173 E CA -0.133 56.152 56.400 -0.193 0.000 0.913 173 E CB 0.939 30.439 29.700 -0.333 0.000 1.057 173 E HN 0.669 nan 8.360 nan 0.000 0.432 174 A N 1.226 124.083 122.820 0.061 0.000 2.407 174 A HA 0.292 4.612 4.320 -0.000 0.000 0.248 174 A C 0.285 177.960 177.584 0.152 0.000 1.082 174 A CA -0.155 51.937 52.037 0.091 0.000 0.785 174 A CB 0.174 19.203 19.000 0.049 0.000 1.020 174 A HN 0.605 nan 8.150 nan 0.000 0.489 175 T N -0.316 114.279 114.554 0.069 0.000 2.905 175 T HA 0.739 5.089 4.350 -0.000 0.000 0.283 175 T C -0.300 174.399 174.700 -0.002 0.000 1.031 175 T CA -0.794 61.294 62.100 -0.020 0.000 1.002 175 T CB 0.727 69.514 68.868 -0.135 0.000 1.200 175 T HN 0.448 nan 8.240 nan 0.000 0.560 176 L N 0.599 121.810 121.223 -0.021 0.000 2.334 176 L HA 0.713 5.053 4.340 -0.000 0.000 0.276 176 L C -0.129 176.744 176.870 0.006 0.000 1.014 176 L CA -1.412 53.428 54.840 -0.001 0.000 0.815 176 L CB 1.938 43.996 42.059 -0.002 0.000 1.268 176 L HN 0.966 nan 8.230 nan 0.000 0.428 177 A N 3.681 126.510 122.820 0.014 0.000 2.644 177 A HA 0.631 4.950 4.320 -0.000 0.000 0.343 177 A C -2.396 175.197 177.584 0.016 0.000 1.324 177 A CA -1.429 50.620 52.037 0.019 0.000 0.846 177 A CB -0.231 18.784 19.000 0.024 0.000 1.128 177 A HN 0.417 nan 8.150 nan 0.000 0.484 178 P HA 0.076 nan 4.420 nan 0.000 0.259 178 P C 0.111 177.418 177.300 0.012 0.000 1.163 178 P CA 1.003 64.111 63.100 0.012 0.000 0.760 178 P CB 0.481 32.188 31.700 0.012 0.000 0.762 179 S N 1.844 117.551 115.700 0.011 0.000 2.596 179 S HA 0.302 4.771 4.470 -0.000 0.000 0.270 179 S C 0.347 174.953 174.600 0.009 0.000 1.155 179 S CA -0.942 57.265 58.200 0.011 0.000 0.827 179 S CB 0.865 64.072 63.200 0.011 0.000 1.130 179 S HN 0.318 nan 8.310 nan 0.000 0.467 180 L N 0.609 121.838 121.223 0.009 0.000 2.217 180 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 180 L C 1.994 178.868 176.870 0.008 0.000 1.107 180 L CA 1.813 56.658 54.840 0.008 0.000 0.783 180 L CB -0.267 41.796 42.059 0.007 0.000 0.919 180 L HN 0.974 nan 8.230 nan 0.000 0.442 181 D N -0.200 120.205 120.400 0.008 0.000 2.194 181 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 181 D C 2.120 178.425 176.300 0.008 0.000 0.964 181 D CA 0.843 54.847 54.000 0.008 0.000 0.846 181 D CB 0.197 41.001 40.800 0.008 0.000 0.962 181 D HN 0.410 nan 8.370 nan 0.000 0.490 182 L N 0.822 122.051 121.223 0.009 0.000 2.465 182 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 182 L C 0.512 177.387 176.870 0.009 0.000 1.145 182 L CA -0.060 54.786 54.840 0.009 0.000 0.834 182 L CB 0.343 42.408 42.059 0.010 0.000 0.944 182 L HN -0.166 nan 8.230 nan 0.000 0.451 183 V N 1.137 121.056 119.914 0.008 0.000 2.458 183 V HA 0.096 4.216 4.120 -0.000 0.000 0.287 183 V C 1.364 177.462 176.094 0.007 0.000 1.009 183 V CA 1.203 63.508 62.300 0.008 0.000 1.091 183 V CB 0.035 31.862 31.823 0.007 0.000 0.960 183 V HN 0.658 nan 8.190 nan 0.000 0.476 184 G N 4.637 113.441 108.800 0.007 0.000 2.225 184 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 184 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 184 G C 0.878 175.782 174.900 0.007 0.000 0.988 184 G CA 0.472 45.576 45.100 0.007 0.000 0.625 184 G HN 0.647 nan 8.290 nan 0.000 0.527 185 K N -0.198 120.207 120.400 0.008 0.000 2.426 185 K HA 0.369 4.689 4.320 -0.000 0.000 0.193 185 K C 1.358 177.963 176.600 0.008 0.000 1.028 185 K CA 0.118 56.410 56.287 0.008 0.000 1.047 185 K CB 0.343 32.847 32.500 0.008 0.000 0.821 185 K HN 0.496 nan 8.250 nan 0.000 0.513 186 I N 0.000 120.575 120.570 0.009 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.306 61.300 0.010 0.000 1.566 186 I CB 0.000 38.007 38.000 0.011 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494