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 1dvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSESIRMVLI GPPGAGKGTQ APNLQERFHA AHLATGDMLR SQIAKGTQLG DATA SEQUENCE LEAKKIMDQG GLVSDDIMVN MIKDELTNNP ACKNGFILVG FPRTIPQAEK DATA SEQUENCE LDQMLKEQGT PLEKAIELKV DDELLVARIT GRLIHPASGR SYHKIFNPPK DATA SEQUENCE EDMKDDVTGE ALVQISDDNA DALKKRLAAY HAQTEPIVDF YKKTGIWAGV DATA SEQUENCE DASQPPATVW ADILNKLGKN 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 0.000 174.642 174.600 0.070 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 S N 0.663 116.412 115.700 0.082 0.000 1.694 2 S HA -0.307 4.163 4.470 -0.000 0.000 0.236 2 S C 0.538 175.251 174.600 0.188 0.000 0.821 2 S CA 1.733 59.996 58.200 0.105 0.000 1.530 2 S CB -1.422 61.816 63.200 0.064 0.000 1.703 2 S HN 1.060 nan 8.310 nan 0.000 0.517 3 E N 1.499 121.811 120.200 0.186 0.000 3.388 3 E HA 0.459 4.809 4.350 -0.000 0.000 0.214 3 E C -1.431 175.376 176.600 0.346 0.000 1.040 3 E CA -0.061 56.497 56.400 0.262 0.000 1.327 3 E CB 0.482 30.265 29.700 0.138 0.000 1.243 3 E HN 0.436 nan 8.360 nan 0.000 0.444 4 S N 0.554 116.437 115.700 0.304 0.000 2.548 4 S HA 0.606 5.076 4.470 -0.000 0.000 0.276 4 S C -1.151 173.359 174.600 -0.150 0.000 1.129 4 S CA -0.689 57.579 58.200 0.114 0.000 0.931 4 S CB 1.865 65.096 63.200 0.051 0.000 1.068 4 S HN 0.299 nan 8.310 nan 0.000 0.480 5 I N 1.746 122.120 120.570 -0.327 0.000 2.752 5 I HA 0.530 4.700 4.170 -0.000 0.000 0.295 5 I C -1.585 174.217 176.117 -0.525 0.000 1.219 5 I CA -0.441 60.500 61.300 -0.599 0.000 1.030 5 I CB 1.806 39.032 38.000 -1.291 0.000 1.259 5 I HN 0.660 nan 8.210 nan 0.000 0.423 6 R N 8.131 128.290 120.500 -0.569 0.000 2.473 6 R HA 0.813 5.153 4.340 -0.000 0.000 0.303 6 R C -1.055 174.879 176.300 -0.610 0.000 1.002 6 R CA -0.613 54.950 56.100 -0.894 0.000 0.884 6 R CB 1.666 31.513 30.300 -0.756 0.000 1.173 6 R HN 0.755 nan 8.270 nan 0.000 0.464 7 M N -0.735 118.532 119.600 -0.554 0.000 2.813 7 M HA 0.616 5.096 4.480 -0.000 0.000 0.270 7 M C -1.529 174.718 176.300 -0.089 0.000 1.267 7 M CA -1.159 53.980 55.300 -0.269 0.000 0.822 7 M CB 1.915 34.365 32.600 -0.249 0.000 1.671 7 M HN 0.080 nan 8.290 nan 0.000 0.468 8 V N 1.575 121.450 119.914 -0.065 0.000 2.628 8 V HA 0.644 4.764 4.120 -0.000 0.000 0.306 8 V C -1.355 174.741 176.094 0.003 0.000 1.045 8 V CA -0.692 61.621 62.300 0.021 0.000 0.905 8 V CB 1.943 33.763 31.823 -0.004 0.000 0.997 8 V HN 0.711 nan 8.190 nan 0.000 0.436 9 L N 6.434 127.693 121.223 0.060 0.000 2.353 9 L HA 0.625 4.965 4.340 -0.000 0.000 0.270 9 L C -0.419 176.511 176.870 0.101 0.000 1.003 9 L CA 0.019 54.898 54.840 0.066 0.000 0.862 9 L CB 0.915 43.029 42.059 0.091 0.000 1.221 9 L HN 0.653 nan 8.230 nan 0.000 0.430 10 I N 1.200 121.839 120.570 0.116 0.000 2.562 10 I HA 1.057 5.227 4.170 -0.000 0.000 0.301 10 I C 0.021 176.248 176.117 0.184 0.000 1.003 10 I CA -0.518 60.894 61.300 0.186 0.000 1.127 10 I CB 2.004 40.157 38.000 0.254 0.000 1.304 10 I HN 0.656 nan 8.210 nan 0.000 0.446 11 G N 3.882 112.795 108.800 0.188 0.000 2.384 11 G HA2 0.369 4.328 3.960 -0.000 0.000 0.300 11 G HA3 0.369 4.328 3.960 -0.000 0.000 0.300 11 G C -3.437 171.269 174.900 -0.323 0.000 1.582 11 G CA -0.843 44.284 45.100 0.046 0.000 0.875 11 G HN 0.495 nan 8.290 nan 0.000 0.628 12 P HA 0.226 nan 4.420 nan 0.000 0.268 12 P C -2.241 174.817 177.300 -0.403 0.000 1.208 12 P CA -0.775 61.737 63.100 -0.979 0.000 0.777 12 P CB 0.080 31.421 31.700 -0.599 0.000 0.875 13 P HA 0.005 nan 4.420 nan 0.000 0.269 13 P C 0.845 178.101 177.300 -0.073 0.000 1.209 13 P CA 0.780 63.808 63.100 -0.121 0.000 0.776 13 P CB 0.211 31.867 31.700 -0.072 0.000 0.876 14 G N 1.583 110.374 108.800 -0.015 0.000 2.179 14 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 14 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 14 G C 1.042 175.952 174.900 0.016 0.000 0.977 14 G CA 0.502 45.621 45.100 0.031 0.000 0.641 14 G HN 0.729 nan 8.290 nan 0.000 0.533 15 A N -0.520 122.286 122.820 -0.023 0.000 1.970 15 A HA 0.537 4.857 4.320 -0.000 0.000 0.216 15 A C 2.544 180.129 177.584 0.003 0.000 1.170 15 A CA 2.370 54.395 52.037 -0.020 0.000 0.645 15 A CB -0.273 18.700 19.000 -0.046 0.000 0.816 15 A HN 2.434 nan 8.150 nan 0.000 0.447 16 G N -1.282 107.527 108.800 0.014 0.000 2.173 16 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.142 16 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.142 16 G C 0.749 175.668 174.900 0.033 0.000 1.019 16 G CA 0.451 45.565 45.100 0.024 0.000 0.699 16 G HN 0.387 nan 8.290 nan 0.000 0.495 17 K N 0.260 120.685 120.400 0.041 0.000 2.032 17 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 17 K C 2.693 179.340 176.600 0.078 0.000 1.048 17 K CA 1.513 57.843 56.287 0.072 0.000 0.927 17 K CB -0.283 32.267 32.500 0.083 0.000 0.712 17 K HN 0.361 nan 8.250 nan 0.000 0.441 18 G N 0.418 109.250 108.800 0.054 0.000 2.432 18 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 18 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 18 G C 1.459 176.331 174.900 -0.047 0.000 1.135 18 G CA 1.121 46.232 45.100 0.017 0.000 0.767 18 G HN 0.218 nan 8.290 nan 0.000 0.550 19 T N 0.484 115.015 114.554 -0.038 0.000 2.904 19 T HA -0.040 4.309 4.350 -0.000 0.000 0.267 19 T C 2.432 177.079 174.700 -0.088 0.000 1.059 19 T CA 1.086 63.143 62.100 -0.072 0.000 1.137 19 T CB -0.023 68.818 68.868 -0.044 0.000 0.879 19 T HN 0.159 nan 8.240 nan 0.000 0.467 20 Q N 0.343 120.119 119.800 -0.040 0.000 2.339 20 Q HA 0.317 4.657 4.340 -0.000 0.000 0.205 20 Q C 2.663 178.623 176.000 -0.067 0.000 0.925 20 Q CA 0.740 56.523 55.803 -0.034 0.000 0.898 20 Q CB -0.559 28.242 28.738 0.105 0.000 1.013 20 Q HN 0.516 nan 8.270 nan 0.000 0.504 21 A N 2.557 125.361 122.820 -0.027 0.000 1.958 21 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 21 A C -0.403 177.102 177.584 -0.132 0.000 1.178 21 A CA 1.690 53.714 52.037 -0.021 0.000 0.642 21 A CB -1.475 17.491 19.000 -0.058 0.000 0.816 21 A HN 0.290 nan 8.150 nan 0.000 0.453 22 P HA -0.094 nan 4.420 nan 0.000 0.225 22 P C 0.646 177.775 177.300 -0.285 0.000 1.156 22 P CA 1.239 64.206 63.100 -0.221 0.000 0.787 22 P CB -0.325 31.247 31.700 -0.213 0.000 0.802 23 N N 0.236 118.654 118.700 -0.470 0.000 2.080 23 N HA -0.057 4.683 4.740 -0.000 0.000 0.189 23 N C 1.941 177.106 175.510 -0.575 0.000 1.036 23 N CA 0.667 53.194 53.050 -0.872 0.000 0.846 23 N CB -0.656 36.636 38.487 -1.993 0.000 1.015 23 N HN 0.048 nan 8.380 nan 0.000 0.423 24 L N 1.203 122.282 121.223 -0.239 0.000 2.129 24 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 24 L C 2.373 179.357 176.870 0.191 0.000 1.087 24 L CA 1.326 56.340 54.840 0.291 0.000 0.757 24 L CB -0.368 41.906 42.059 0.358 0.000 0.896 24 L HN 0.309 nan 8.230 nan 0.000 0.434 25 Q N -0.883 118.932 119.800 0.025 0.000 2.083 25 Q HA -0.168 4.172 4.340 -0.000 0.000 0.198 25 Q C 2.169 178.119 176.000 -0.083 0.000 0.969 25 Q CA 0.871 56.688 55.803 0.023 0.000 0.838 25 Q CB 0.032 28.766 28.738 -0.006 0.000 0.900 25 Q HN 0.393 nan 8.270 nan 0.000 0.436 26 E N 0.827 120.921 120.200 -0.177 0.000 2.028 26 E HA -0.171 4.178 4.350 -0.000 0.000 0.191 26 E C 1.951 178.261 176.600 -0.484 0.000 0.988 26 E CA 0.973 57.219 56.400 -0.256 0.000 0.799 26 E CB -0.122 29.445 29.700 -0.221 0.000 0.755 26 E HN 0.054 nan 8.360 nan 0.000 0.447 27 R N 0.087 120.366 120.500 -0.368 0.000 2.083 27 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 27 R C 1.999 177.848 176.300 -0.751 0.000 1.137 27 R CA 1.543 57.334 56.100 -0.515 0.000 0.951 27 R CB -0.651 29.402 30.300 -0.412 0.000 0.851 27 R HN 0.161 nan 8.270 nan 0.000 0.434 28 F N -1.300 118.534 119.950 -0.193 0.000 2.731 28 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 28 F C 0.444 176.214 175.800 -0.050 0.000 1.106 28 F CA 0.214 58.150 58.000 -0.108 0.000 1.329 28 F CB 0.178 39.168 39.000 -0.017 0.000 1.100 28 F HN 0.116 nan 8.300 nan 0.000 0.592 29 H N -1.084 118.080 119.070 0.156 0.000 2.899 29 H HA -0.143 4.413 4.556 -0.000 0.000 0.282 29 H C 0.615 176.017 175.328 0.124 0.000 1.198 29 H CA 0.397 56.508 56.048 0.105 0.000 1.140 29 H CB -1.670 28.137 29.762 0.074 0.000 1.317 29 H HN 0.310 nan 8.280 nan 0.000 0.375 30 A N 0.029 122.985 122.820 0.226 0.000 2.247 30 A HA 0.855 5.174 4.320 -0.000 0.000 0.313 30 A C 0.575 178.265 177.584 0.176 0.000 1.109 30 A CA 0.050 52.198 52.037 0.185 0.000 0.890 30 A CB 0.894 19.981 19.000 0.144 0.000 1.239 30 A HN 0.519 nan 8.150 nan 0.000 0.506 31 A N -0.380 122.550 122.820 0.183 0.000 2.304 31 A HA 0.531 4.851 4.320 -0.000 0.000 0.301 31 A C -0.117 177.603 177.584 0.227 0.000 1.132 31 A CA -0.358 51.791 52.037 0.186 0.000 0.819 31 A CB 0.061 19.156 19.000 0.157 0.000 1.094 31 A HN 0.868 nan 8.150 nan 0.000 0.492 32 H N 2.910 122.037 119.070 0.096 0.000 2.640 32 H HA 0.443 4.999 4.556 -0.000 0.000 0.297 32 H C -1.347 174.028 175.328 0.078 0.000 1.073 32 H CA -0.239 55.862 56.048 0.088 0.000 1.305 32 H CB 0.420 30.217 29.762 0.059 0.000 1.404 32 H HN 0.508 nan 8.280 nan 0.000 0.459 33 L N 5.092 126.231 121.223 -0.140 0.000 2.276 33 L HA 0.435 4.775 4.340 -0.000 0.000 0.286 33 L C -0.070 176.663 176.870 -0.228 0.000 1.024 33 L CA -0.723 54.041 54.840 -0.126 0.000 0.826 33 L CB 1.360 43.385 42.059 -0.056 0.000 1.211 33 L HN 0.587 nan 8.230 nan 0.000 0.422 34 A N 1.488 124.200 122.820 -0.179 0.000 2.285 34 A HA 0.460 4.780 4.320 -0.000 0.000 0.310 34 A C 1.065 178.605 177.584 -0.072 0.000 1.266 34 A CA -0.294 51.669 52.037 -0.123 0.000 0.832 34 A CB 0.898 19.862 19.000 -0.061 0.000 1.163 34 A HN 0.851 nan 8.150 nan 0.000 0.499 35 T N 0.953 115.466 114.554 -0.069 0.000 2.699 35 T HA -0.170 4.179 4.350 -0.000 0.000 0.268 35 T C 1.939 176.600 174.700 -0.066 0.000 1.036 35 T CA 2.124 64.156 62.100 -0.114 0.000 1.147 35 T CB -0.739 68.024 68.868 -0.176 0.000 0.862 35 T HN 0.931 nan 8.240 nan 0.000 0.446 36 G N 1.666 110.455 108.800 -0.018 0.000 2.491 36 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 36 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 36 G C 1.339 176.231 174.900 -0.013 0.000 1.180 36 G CA 1.224 46.322 45.100 -0.005 0.000 0.774 36 G HN 0.516 nan 8.290 nan 0.000 0.562 37 D N -0.521 119.873 120.400 -0.009 0.000 2.178 37 D HA -0.006 4.634 4.640 -0.000 0.000 0.202 37 D C 2.329 178.616 176.300 -0.022 0.000 0.974 37 D CA 0.447 54.444 54.000 -0.006 0.000 0.841 37 D CB -0.198 40.610 40.800 0.014 0.000 0.953 37 D HN 0.306 nan 8.370 nan 0.000 0.478 38 M N -0.231 119.343 119.600 -0.044 0.000 2.059 38 M HA -0.163 4.316 4.480 -0.000 0.000 0.259 38 M C 1.955 178.220 176.300 -0.058 0.000 1.072 38 M CA 1.167 56.431 55.300 -0.062 0.000 1.117 38 M CB -0.118 32.421 32.600 -0.103 0.000 1.320 38 M HN 0.080 nan 8.290 nan 0.000 0.408 39 L N 0.575 121.760 121.223 -0.064 0.000 1.963 39 L HA -0.287 4.053 4.340 -0.000 0.000 0.220 39 L C 2.368 179.218 176.870 -0.034 0.000 1.076 39 L CA 2.085 56.892 54.840 -0.054 0.000 0.772 39 L CB -0.652 41.378 42.059 -0.048 0.000 0.892 39 L HN 0.264 nan 8.230 nan 0.000 0.435 40 R N -1.249 119.236 120.500 -0.025 0.000 2.170 40 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 40 R C 2.537 178.828 176.300 -0.016 0.000 1.145 40 R CA 1.394 57.484 56.100 -0.016 0.000 0.984 40 R CB -0.483 29.811 30.300 -0.010 0.000 0.869 40 R HN 0.515 nan 8.270 nan 0.000 0.455 41 S N -0.040 115.648 115.700 -0.020 0.000 2.395 41 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 41 S C 1.832 176.420 174.600 -0.020 0.000 1.027 41 S CA 0.870 59.059 58.200 -0.017 0.000 0.965 41 S CB 0.098 63.288 63.200 -0.016 0.000 0.812 41 S HN 0.168 nan 8.310 nan 0.000 0.482 42 Q N 1.376 121.159 119.800 -0.028 0.000 2.020 42 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 42 Q C 1.952 177.938 176.000 -0.022 0.000 0.982 42 Q CA 1.927 57.713 55.803 -0.029 0.000 0.838 42 Q CB -0.606 28.109 28.738 -0.039 0.000 0.899 42 Q HN 0.647 nan 8.270 nan 0.000 0.423 43 I N -0.094 120.463 120.570 -0.021 0.000 2.113 43 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 43 I C 2.037 178.146 176.117 -0.013 0.000 1.064 43 I CA 1.413 62.704 61.300 -0.016 0.000 1.320 43 I CB -0.466 37.526 38.000 -0.015 0.000 1.028 43 I HN 0.257 nan 8.210 nan 0.000 0.406 44 A N -0.247 122.565 122.820 -0.012 0.000 2.067 44 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 44 A C 2.080 179.658 177.584 -0.009 0.000 1.158 44 A CA 1.217 53.248 52.037 -0.009 0.000 0.661 44 A CB -0.216 18.779 19.000 -0.008 0.000 0.801 44 A HN 0.211 nan 8.150 nan 0.000 0.452 45 K N -1.080 119.314 120.400 -0.011 0.000 2.459 45 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 45 K C 1.054 177.648 176.600 -0.010 0.000 1.030 45 K CA 0.705 56.986 56.287 -0.010 0.000 1.026 45 K CB -0.335 32.158 32.500 -0.012 0.000 0.809 45 K HN 0.772 nan 8.250 nan 0.000 0.504 46 G N 2.756 111.550 108.800 -0.010 0.000 2.212 46 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.255 46 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.255 46 G C 0.252 175.146 174.900 -0.011 0.000 1.062 46 G CA 0.651 45.746 45.100 -0.009 0.000 0.815 46 G HN 0.378 nan 8.290 nan 0.000 0.497 47 T N -3.092 111.454 114.554 -0.013 0.000 2.874 47 T HA 0.571 4.921 4.350 -0.000 0.000 0.281 47 T C 1.323 176.014 174.700 -0.014 0.000 0.994 47 T CA 0.265 62.357 62.100 -0.014 0.000 1.015 47 T CB 1.424 70.281 68.868 -0.019 0.000 1.028 47 T HN 0.106 nan 8.240 nan 0.000 0.523 48 Q N 0.111 119.902 119.800 -0.014 0.000 2.124 48 Q HA 0.082 4.422 4.340 -0.000 0.000 0.202 48 Q C 2.115 178.106 176.000 -0.015 0.000 0.977 48 Q CA 1.351 57.146 55.803 -0.013 0.000 0.850 48 Q CB -0.616 28.115 28.738 -0.012 0.000 0.901 48 Q HN 0.663 nan 8.270 nan 0.000 0.429 49 L N -0.723 120.488 121.223 -0.020 0.000 2.109 49 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 49 L C 2.229 179.085 176.870 -0.024 0.000 1.086 49 L CA 1.061 55.887 54.840 -0.024 0.000 0.760 49 L CB -0.794 41.246 42.059 -0.033 0.000 0.910 49 L HN 0.390 nan 8.230 nan 0.000 0.437 50 G N 0.172 108.958 108.800 -0.023 0.000 2.421 50 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 50 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 50 G C 1.547 176.437 174.900 -0.016 0.000 1.171 50 G CA 0.694 45.782 45.100 -0.021 0.000 0.775 50 G HN 0.189 nan 8.290 nan 0.000 0.543 51 L N 0.758 121.973 121.223 -0.014 0.000 2.013 51 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 51 L C 2.698 179.562 176.870 -0.010 0.000 1.073 51 L CA 2.369 57.203 54.840 -0.011 0.000 0.753 51 L CB -0.716 41.337 42.059 -0.010 0.000 0.890 51 L HN 0.390 nan 8.230 nan 0.000 0.432 52 E N -0.821 119.372 120.200 -0.012 0.000 2.072 52 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 52 E C 2.179 178.772 176.600 -0.010 0.000 0.985 52 E CA 1.091 57.485 56.400 -0.010 0.000 0.801 52 E CB -0.322 29.371 29.700 -0.011 0.000 0.750 52 E HN 0.652 nan 8.360 nan 0.000 0.452 53 A N 2.226 125.038 122.820 -0.014 0.000 1.877 53 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 53 A C 2.042 179.620 177.584 -0.010 0.000 1.186 53 A CA 1.834 53.863 52.037 -0.014 0.000 0.620 53 A CB -0.519 18.469 19.000 -0.021 0.000 0.822 53 A HN 0.240 nan 8.150 nan 0.000 0.443 54 K N -1.318 119.076 120.400 -0.010 0.000 2.555 54 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 54 K C 1.426 178.023 176.600 -0.005 0.000 1.032 54 K CA 0.985 57.267 56.287 -0.007 0.000 1.004 54 K CB 0.112 32.608 32.500 -0.008 0.000 0.804 54 K HN 0.167 nan 8.250 nan 0.000 0.496 55 K N 1.050 121.447 120.400 -0.005 0.000 2.190 55 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 55 K C 2.059 178.657 176.600 -0.003 0.000 1.045 55 K CA 0.502 56.786 56.287 -0.004 0.000 0.976 55 K CB -0.059 32.439 32.500 -0.005 0.000 0.849 55 K HN 0.156 nan 8.250 nan 0.000 0.468 56 I N 2.188 122.756 120.570 -0.003 0.000 2.058 56 I HA -0.344 3.826 4.170 -0.000 0.000 0.235 56 I C 2.677 178.794 176.117 0.000 0.000 1.053 56 I CA 1.737 63.036 61.300 -0.001 0.000 1.313 56 I CB -0.520 37.479 38.000 -0.001 0.000 1.039 56 I HN 0.116 nan 8.210 nan 0.000 0.396 57 M N 0.255 119.855 119.600 0.000 0.000 2.117 57 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 57 M C 1.658 177.959 176.300 0.002 0.000 1.065 57 M CA 2.158 57.460 55.300 0.002 0.000 1.114 57 M CB -1.011 31.591 32.600 0.003 0.000 1.361 57 M HN 0.101 nan 8.290 nan 0.000 0.408 58 D N 0.452 120.852 120.400 -0.000 0.000 2.403 58 D HA -0.176 4.464 4.640 -0.000 0.000 0.227 58 D C 1.147 177.447 176.300 0.000 0.000 0.995 58 D CA 0.804 54.804 54.000 -0.000 0.000 0.928 58 D CB 0.046 40.845 40.800 -0.002 0.000 0.887 58 D HN 0.490 nan 8.370 nan 0.000 0.529 59 Q N -0.662 119.139 119.800 0.001 0.000 2.233 59 Q HA 0.356 4.696 4.340 -0.000 0.000 0.340 59 Q C 0.640 176.641 176.000 0.002 0.000 0.899 59 Q CA 0.253 56.056 55.803 0.001 0.000 1.139 59 Q CB 0.196 28.934 28.738 0.000 0.000 1.273 59 Q HN 0.174 nan 8.270 nan 0.000 0.431 60 G N -0.264 108.537 108.800 0.002 0.000 2.356 60 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.296 60 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.296 60 G C 0.269 175.172 174.900 0.004 0.000 1.022 60 G CA 0.310 45.412 45.100 0.004 0.000 0.961 60 G HN 0.605 nan 8.290 nan 0.000 0.510 61 G N -1.548 107.254 108.800 0.004 0.000 2.735 61 G HA2 0.726 4.686 3.960 -0.000 0.000 0.301 61 G HA3 0.726 4.686 3.960 -0.000 0.000 0.301 61 G C -0.441 174.463 174.900 0.007 0.000 1.279 61 G CA -1.312 43.791 45.100 0.005 0.000 1.019 61 G HN 0.592 nan 8.290 nan 0.000 0.497 62 L N 0.770 121.997 121.223 0.008 0.000 2.280 62 L HA 0.312 4.651 4.340 -0.000 0.000 0.287 62 L C -0.072 176.806 176.870 0.013 0.000 1.023 62 L CA -0.893 53.955 54.840 0.012 0.000 0.819 62 L CB 1.967 44.034 42.059 0.013 0.000 1.212 62 L HN 0.120 nan 8.230 nan 0.000 0.420 63 V N 4.017 123.940 119.914 0.015 0.000 2.409 63 V HA -0.051 4.069 4.120 -0.000 0.000 0.270 63 V C 1.212 177.318 176.094 0.021 0.000 1.019 63 V CA 0.514 62.821 62.300 0.012 0.000 1.066 63 V CB 0.100 31.926 31.823 0.005 0.000 1.021 63 V HN 1.075 nan 8.190 nan 0.000 0.476 64 S N 4.237 119.946 115.700 0.015 0.000 3.945 64 S HA -0.348 4.122 4.470 -0.000 0.000 0.538 64 S C 1.189 175.813 174.600 0.040 0.000 0.919 64 S CA 2.064 60.276 58.200 0.020 0.000 3.394 64 S CB -0.378 62.830 63.200 0.012 0.000 2.354 64 S HN 1.015 nan 8.310 nan 0.000 0.491 65 D N -2.516 117.916 120.400 0.053 0.000 1.068 65 D HA 0.067 4.707 4.640 -0.000 0.000 0.853 65 D C 0.733 177.086 176.300 0.089 0.000 0.459 65 D CA 0.631 54.691 54.000 0.100 0.000 1.343 65 D CB -1.171 39.666 40.800 0.061 0.000 1.269 65 D HN 0.315 nan 8.370 nan 0.000 0.405 66 D N 1.076 121.502 120.400 0.043 0.000 2.149 66 D HA 0.059 4.699 4.640 -0.000 0.000 0.201 66 D C 2.095 178.395 176.300 -0.000 0.000 0.972 66 D CA 0.716 54.730 54.000 0.024 0.000 0.835 66 D CB 0.195 41.002 40.800 0.013 0.000 0.966 66 D HN 0.283 nan 8.370 nan 0.000 0.476 67 I N 0.441 121.006 120.570 -0.007 0.000 2.335 67 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 67 I C 2.034 178.112 176.117 -0.065 0.000 1.129 67 I CA 0.675 61.957 61.300 -0.030 0.000 1.402 67 I CB -0.179 37.806 38.000 -0.024 0.000 1.069 67 I HN 0.077 nan 8.210 nan 0.000 0.424 68 M N 0.033 119.588 119.600 -0.075 0.000 2.062 68 M HA -0.130 4.350 4.480 -0.000 0.000 0.259 68 M C 2.583 178.733 176.300 -0.248 0.000 1.076 68 M CA 1.596 56.772 55.300 -0.208 0.000 1.122 68 M CB -1.139 31.322 32.600 -0.231 0.000 1.312 68 M HN 0.067 nan 8.290 nan 0.000 0.412 69 V N 1.440 121.283 119.914 -0.119 0.000 2.282 69 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 69 V C 2.015 178.058 176.094 -0.085 0.000 1.057 69 V CA 2.132 64.392 62.300 -0.067 0.000 1.032 69 V CB -1.267 30.590 31.823 0.056 0.000 0.645 69 V HN 0.459 nan 8.190 nan 0.000 0.447 70 N N -0.694 117.968 118.700 -0.062 0.000 2.289 70 N HA -0.130 4.609 4.740 -0.000 0.000 0.184 70 N C 1.666 177.128 175.510 -0.081 0.000 1.016 70 N CA 1.302 54.318 53.050 -0.057 0.000 0.872 70 N CB -0.302 38.162 38.487 -0.039 0.000 0.973 70 N HN 0.460 nan 8.380 nan 0.000 0.433 71 M N -0.449 119.085 119.600 -0.110 0.000 2.288 71 M HA 0.072 4.552 4.480 -0.000 0.000 0.266 71 M C 1.395 177.606 176.300 -0.148 0.000 1.072 71 M CA 0.969 56.198 55.300 -0.119 0.000 1.132 71 M CB 0.154 32.675 32.600 -0.132 0.000 1.386 71 M HN 0.093 nan 8.290 nan 0.000 0.432 72 I N -0.215 120.239 120.570 -0.194 0.000 2.286 72 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 72 I C 2.375 178.376 176.117 -0.193 0.000 1.104 72 I CA 1.112 62.275 61.300 -0.228 0.000 1.397 72 I CB -0.376 37.460 38.000 -0.275 0.000 1.072 72 I HN 0.241 nan 8.210 nan 0.000 0.417 73 K N 0.801 121.116 120.400 -0.142 0.000 2.152 73 K HA -0.288 4.032 4.320 -0.000 0.000 0.206 73 K C 1.677 178.225 176.600 -0.087 0.000 1.048 73 K CA 2.177 58.401 56.287 -0.104 0.000 0.933 73 K CB -0.126 32.336 32.500 -0.064 0.000 0.721 73 K HN 0.267 nan 8.250 nan 0.000 0.447 74 D N 0.236 120.586 120.400 -0.084 0.000 2.117 74 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 74 D C 1.742 178.002 176.300 -0.067 0.000 0.982 74 D CA 1.037 54.998 54.000 -0.064 0.000 0.828 74 D CB 0.222 40.986 40.800 -0.059 0.000 0.967 74 D HN 0.143 nan 8.370 nan 0.000 0.464 75 E N 0.382 120.526 120.200 -0.093 0.000 2.023 75 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 75 E C 2.449 179.002 176.600 -0.077 0.000 1.003 75 E CA 0.698 57.045 56.400 -0.088 0.000 0.809 75 E CB -0.574 29.050 29.700 -0.127 0.000 0.755 75 E HN 0.421 nan 8.360 nan 0.000 0.449 76 L N 0.592 121.742 121.223 -0.122 0.000 1.956 76 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 76 L C 2.602 179.454 176.870 -0.029 0.000 1.073 76 L CA 2.028 56.813 54.840 -0.090 0.000 0.762 76 L CB -1.418 40.556 42.059 -0.142 0.000 0.889 76 L HN 0.162 nan 8.230 nan 0.000 0.433 77 T N -0.159 114.375 114.554 -0.033 0.000 2.635 77 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 77 T C 1.411 176.108 174.700 -0.005 0.000 1.040 77 T CA 2.185 64.278 62.100 -0.013 0.000 1.156 77 T CB -0.439 68.419 68.868 -0.016 0.000 0.863 77 T HN 0.462 nan 8.240 nan 0.000 0.430 78 N N 0.450 119.142 118.700 -0.013 0.000 2.205 78 N HA 0.108 4.848 4.740 -0.000 0.000 0.201 78 N C 0.142 175.651 175.510 -0.002 0.000 1.128 78 N CA -0.196 52.850 53.050 -0.007 0.000 0.867 78 N CB 0.398 38.879 38.487 -0.011 0.000 0.996 78 N HN 0.224 nan 8.380 nan 0.000 0.503 79 N N 1.370 120.069 118.700 -0.001 0.000 2.419 79 N HA 0.169 4.909 4.740 -0.000 0.000 0.277 79 N C -2.099 173.426 175.510 0.026 0.000 1.006 79 N CA -1.837 51.218 53.050 0.009 0.000 0.923 79 N CB 1.855 40.344 38.487 0.004 0.000 1.140 79 N HN -0.168 nan 8.380 nan 0.000 0.488 80 P HA -0.052 nan 4.420 nan 0.000 0.217 80 P C 0.896 178.228 177.300 0.053 0.000 1.150 80 P CA 1.081 64.203 63.100 0.037 0.000 0.832 80 P CB 0.221 31.938 31.700 0.029 0.000 0.787 81 A N -1.098 121.757 122.820 0.057 0.000 2.024 81 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 81 A C 1.852 179.499 177.584 0.105 0.000 1.164 81 A CA 1.444 53.528 52.037 0.079 0.000 0.643 81 A CB -1.703 17.344 19.000 0.078 0.000 0.806 81 A HN 0.259 nan 8.150 nan 0.000 0.451 82 C N -0.359 119.000 119.300 0.097 0.000 2.524 82 C HA 0.229 4.689 4.460 -0.000 0.000 0.301 82 C C 1.763 176.837 174.990 0.140 0.000 1.296 82 C CA -0.017 59.083 59.018 0.137 0.000 1.683 82 C CB -1.592 26.203 27.740 0.090 0.000 1.764 82 C HN 0.528 nan 8.230 nan 0.000 0.597 83 K N 0.675 121.139 120.400 0.107 0.000 2.374 83 K HA 0.101 4.421 4.320 -0.000 0.000 0.196 83 K C 1.304 177.960 176.600 0.093 0.000 1.023 83 K CA 0.235 56.577 56.287 0.092 0.000 1.103 83 K CB 0.123 32.662 32.500 0.065 0.000 0.848 83 K HN 0.576 nan 8.250 nan 0.000 0.528 84 N N 0.229 118.995 118.700 0.109 0.000 2.368 84 N HA 0.034 4.774 4.740 -0.000 0.000 0.178 84 N C 0.891 176.447 175.510 0.076 0.000 1.021 84 N CA 0.909 54.024 53.050 0.108 0.000 0.875 84 N CB 0.880 39.457 38.487 0.149 0.000 1.020 84 N HN 0.175 nan 8.380 nan 0.000 0.433 85 G N 0.409 109.263 108.800 0.089 0.000 2.333 85 G HA2 0.367 4.327 3.960 -0.000 0.000 0.288 85 G HA3 0.367 4.327 3.960 -0.000 0.000 0.288 85 G C -2.142 172.822 174.900 0.108 0.000 1.286 85 G CA -0.806 44.285 45.100 -0.014 0.000 0.865 85 G HN 0.180 nan 8.290 nan 0.000 0.506 86 F N -1.627 118.324 119.950 0.003 0.000 2.641 86 F HA 0.821 5.348 4.527 -0.000 0.000 0.308 86 F C -1.042 174.761 175.800 0.006 0.000 1.105 86 F CA -1.535 56.475 58.000 0.017 0.000 0.964 86 F CB 1.483 40.489 39.000 0.011 0.000 1.294 86 F HN 0.391 nan 8.300 nan 0.000 0.442 87 I N 4.030 124.719 120.570 0.197 0.000 2.388 87 I HA 0.277 4.447 4.170 -0.000 0.000 0.281 87 I C -0.970 175.231 176.117 0.140 0.000 1.046 87 I CA -0.647 60.727 61.300 0.123 0.000 1.187 87 I CB 1.306 39.411 38.000 0.175 0.000 1.351 87 I HN 0.524 nan 8.210 nan 0.000 0.472 88 L N 8.498 129.852 121.223 0.218 0.000 2.313 88 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 88 L C -0.405 176.520 176.870 0.092 0.000 1.092 88 L CA 0.187 55.137 54.840 0.183 0.000 0.831 88 L CB 0.903 43.154 42.059 0.320 0.000 1.159 88 L HN 0.273 nan 8.230 nan 0.000 0.442 89 V N 4.727 124.645 119.914 0.005 0.000 2.531 89 V HA 0.654 4.774 4.120 -0.000 0.000 0.301 89 V C 0.689 176.830 176.094 0.078 0.000 1.034 89 V CA -0.092 62.223 62.300 0.025 0.000 0.865 89 V CB 1.129 32.913 31.823 -0.064 0.000 0.995 89 V HN 0.932 nan 8.190 nan 0.000 0.424 90 G N 3.761 112.645 108.800 0.140 0.000 2.212 90 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.255 90 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.255 90 G C -0.594 174.472 174.900 0.276 0.000 1.062 90 G CA 0.567 45.770 45.100 0.173 0.000 0.815 90 G HN 1.111 nan 8.290 nan 0.000 0.497 91 F N 0.144 120.140 119.950 0.077 0.000 2.680 91 F HA 0.522 5.049 4.527 -0.000 0.000 0.315 91 F C -2.498 173.374 175.800 0.120 0.000 1.099 91 F CA -1.102 56.941 58.000 0.072 0.000 1.033 91 F CB 1.760 40.783 39.000 0.038 0.000 1.285 91 F HN 0.013 nan 8.300 nan 0.000 0.457 92 P HA 0.431 nan 4.420 nan 0.000 0.279 92 P C -0.708 176.363 177.300 -0.381 0.000 1.282 92 P CA -0.122 62.456 63.100 -0.870 0.000 0.788 92 P CB 1.621 32.923 31.700 -0.663 0.000 1.139 93 R N -1.683 118.573 120.500 -0.408 0.000 2.568 93 R HA 0.174 4.514 4.340 -0.000 0.000 0.254 93 R C 0.660 176.842 176.300 -0.196 0.000 0.925 93 R CA 0.270 56.262 56.100 -0.180 0.000 1.025 93 R CB 0.458 30.718 30.300 -0.066 0.000 1.428 93 R HN 0.625 nan 8.270 nan 0.000 0.573 94 T N -2.753 111.643 114.554 -0.263 0.000 2.888 94 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 94 T C 0.971 175.481 174.700 -0.317 0.000 1.063 94 T CA -0.865 61.098 62.100 -0.229 0.000 1.010 94 T CB 1.489 70.255 68.868 -0.169 0.000 1.214 94 T HN -0.266 nan 8.240 nan 0.000 0.533 95 I N 0.503 120.893 120.570 -0.300 0.000 2.406 95 I HA 0.107 4.277 4.170 -0.000 0.000 0.249 95 I C -0.906 174.965 176.117 -0.409 0.000 1.122 95 I CA -0.264 60.781 61.300 -0.424 0.000 1.431 95 I CB -2.465 35.340 38.000 -0.325 0.000 1.087 95 I HN 0.497 nan 8.210 nan 0.000 0.424 96 P HA -0.151 nan 4.420 nan 0.000 0.216 96 P C 1.764 178.944 177.300 -0.199 0.000 1.153 96 P CA 1.421 64.407 63.100 -0.189 0.000 0.848 96 P CB -0.046 31.583 31.700 -0.118 0.000 0.787 97 Q N -0.762 118.899 119.800 -0.231 0.000 2.135 97 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 97 Q C 2.168 177.982 176.000 -0.309 0.000 0.981 97 Q CA 1.716 57.367 55.803 -0.254 0.000 0.856 97 Q CB -0.688 27.751 28.738 -0.498 0.000 0.902 97 Q HN 0.194 nan 8.270 nan 0.000 0.425 98 A N 1.070 123.619 122.820 -0.451 0.000 1.897 98 A HA -0.199 4.120 4.320 -0.000 0.000 0.215 98 A C 1.797 179.163 177.584 -0.364 0.000 1.181 98 A CA 1.337 53.070 52.037 -0.507 0.000 0.620 98 A CB -0.299 18.071 19.000 -1.050 0.000 0.821 98 A HN 0.305 nan 8.150 nan 0.000 0.443 99 E N -0.123 119.833 120.200 -0.406 0.000 2.072 99 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 99 E C 2.039 178.631 176.600 -0.013 0.000 0.985 99 E CA 1.391 57.710 56.400 -0.135 0.000 0.801 99 E CB -0.099 29.524 29.700 -0.128 0.000 0.750 99 E HN 0.573 nan 8.360 nan 0.000 0.452 100 K N 0.302 120.684 120.400 -0.030 0.000 2.062 100 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 100 K C 2.146 178.795 176.600 0.081 0.000 1.051 100 K CA 0.590 56.895 56.287 0.031 0.000 0.941 100 K CB -0.094 32.427 32.500 0.035 0.000 0.719 100 K HN 0.019 nan 8.250 nan 0.000 0.440 101 L N 1.774 123.065 121.223 0.112 0.000 2.046 101 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 101 L C 1.503 178.475 176.870 0.170 0.000 1.077 101 L CA 1.959 56.909 54.840 0.183 0.000 0.747 101 L CB -0.394 41.818 42.059 0.255 0.000 0.896 101 L HN 0.077 nan 8.230 nan 0.000 0.432 102 D N -1.158 119.350 120.400 0.180 0.000 2.097 102 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 102 D C 2.150 178.535 176.300 0.140 0.000 0.989 102 D CA 1.208 55.329 54.000 0.202 0.000 0.827 102 D CB -0.026 40.935 40.800 0.268 0.000 0.966 102 D HN 0.375 nan 8.370 nan 0.000 0.456 103 Q N 0.071 119.937 119.800 0.110 0.000 2.096 103 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 103 Q C 2.093 178.134 176.000 0.069 0.000 0.982 103 Q CA 1.817 57.667 55.803 0.079 0.000 0.850 103 Q CB -0.355 28.418 28.738 0.060 0.000 0.901 103 Q HN 0.449 nan 8.270 nan 0.000 0.422 104 M N -1.307 118.335 119.600 0.070 0.000 2.132 104 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 104 M C 1.592 177.928 176.300 0.061 0.000 1.065 104 M CA 1.688 57.020 55.300 0.053 0.000 1.122 104 M CB -0.484 32.141 32.600 0.041 0.000 1.365 104 M HN 0.211 nan 8.290 nan 0.000 0.411 105 L N 0.184 121.460 121.223 0.089 0.000 2.131 105 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 105 L C 2.751 179.677 176.870 0.093 0.000 1.092 105 L CA 1.597 56.501 54.840 0.107 0.000 0.759 105 L CB -0.831 41.328 42.059 0.167 0.000 0.903 105 L HN 0.503 nan 8.230 nan 0.000 0.435 106 K N 0.017 120.468 120.400 0.086 0.000 2.026 106 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 106 K C 2.019 178.651 176.600 0.053 0.000 1.048 106 K CA 1.255 57.584 56.287 0.069 0.000 0.929 106 K CB 0.136 32.676 32.500 0.067 0.000 0.713 106 K HN 0.145 nan 8.250 nan 0.000 0.439 107 E N 0.598 120.827 120.200 0.048 0.000 2.106 107 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 107 E C 2.053 178.674 176.600 0.035 0.000 0.984 107 E CA 1.027 57.449 56.400 0.037 0.000 0.806 107 E CB -0.132 29.587 29.700 0.031 0.000 0.750 107 E HN 0.324 nan 8.360 nan 0.000 0.458 108 Q N -0.357 119.467 119.800 0.041 0.000 2.084 108 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 108 Q C 1.187 177.215 176.000 0.047 0.000 0.978 108 Q CA 1.898 57.725 55.803 0.041 0.000 0.844 108 Q CB -0.145 28.621 28.738 0.046 0.000 0.898 108 Q HN 0.410 nan 8.270 nan 0.000 0.426 109 G N -1.451 107.382 108.800 0.054 0.000 2.184 109 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 109 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 109 G C 0.117 175.054 174.900 0.063 0.000 0.995 109 G CA 0.391 45.521 45.100 0.051 0.000 0.651 109 G HN 0.564 nan 8.290 nan 0.000 0.511 110 T N 0.063 114.670 114.554 0.089 0.000 3.327 110 T HA 0.659 5.009 4.350 -0.000 0.000 0.373 110 T C -2.410 172.380 174.700 0.150 0.000 1.589 110 T CA -1.424 60.744 62.100 0.115 0.000 1.497 110 T CB 2.778 71.744 68.868 0.163 0.000 1.032 110 T HN 0.245 nan 8.240 nan 0.000 0.640 111 P HA 0.358 nan 4.420 nan 0.000 0.276 111 P C 0.169 177.516 177.300 0.079 0.000 1.244 111 P CA -0.758 62.413 63.100 0.117 0.000 0.801 111 P CB 1.236 32.987 31.700 0.086 0.000 1.006 112 L N 1.935 123.219 121.223 0.102 0.000 2.525 112 L HA -0.014 4.326 4.340 -0.000 0.000 0.278 112 L C 1.767 178.602 176.870 -0.057 0.000 1.218 112 L CA 0.511 55.353 54.840 0.004 0.000 0.878 112 L CB -0.304 41.783 42.059 0.046 0.000 1.127 112 L HN 0.457 nan 8.230 nan 0.000 0.492 113 E N 1.455 121.571 120.200 -0.140 0.000 2.250 113 E HA 0.032 4.382 4.350 -0.000 0.000 0.192 113 E C -0.046 176.470 176.600 -0.139 0.000 0.986 113 E CA 0.556 56.876 56.400 -0.133 0.000 0.849 113 E CB 0.454 30.047 29.700 -0.178 0.000 0.797 113 E HN 0.334 nan 8.360 nan 0.000 0.482 114 K N -0.502 119.790 120.400 -0.179 0.000 2.568 114 K HA 0.550 4.870 4.320 -0.000 0.000 0.273 114 K C -2.013 174.439 176.600 -0.247 0.000 0.951 114 K CA -0.454 55.719 56.287 -0.191 0.000 0.854 114 K CB 2.233 34.614 32.500 -0.197 0.000 1.424 114 K HN -0.036 nan 8.250 nan 0.000 0.427 115 A N 3.716 126.367 122.820 -0.282 0.000 2.340 115 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 115 A C -1.160 176.277 177.584 -0.245 0.000 1.195 115 A CA -0.643 51.184 52.037 -0.349 0.000 0.769 115 A CB 0.348 18.919 19.000 -0.714 0.000 1.163 115 A HN 0.462 nan 8.150 nan 0.000 0.472 116 I N 2.148 122.609 120.570 -0.182 0.000 2.321 116 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 116 I C 0.397 176.450 176.117 -0.108 0.000 0.998 116 I CA -0.023 61.157 61.300 -0.199 0.000 1.227 116 I CB 1.228 39.150 38.000 -0.130 0.000 1.368 116 I HN 0.782 nan 8.210 nan 0.000 0.466 117 E N 7.140 127.242 120.200 -0.164 0.000 2.156 117 E HA 0.398 4.748 4.350 -0.000 0.000 0.279 117 E C -1.191 175.425 176.600 0.026 0.000 0.965 117 E CA -0.656 55.769 56.400 0.041 0.000 0.789 117 E CB 1.278 31.134 29.700 0.261 0.000 1.098 117 E HN 0.488 nan 8.360 nan 0.000 0.397 118 L N 5.471 126.735 121.223 0.068 0.000 2.261 118 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 118 L C 0.113 177.032 176.870 0.081 0.000 1.059 118 L CA -0.276 54.593 54.840 0.048 0.000 0.816 118 L CB 0.572 42.652 42.059 0.035 0.000 1.191 118 L HN 0.338 nan 8.230 nan 0.000 0.431 119 K N 3.547 123.993 120.400 0.078 0.000 2.159 119 K HA 0.739 5.059 4.320 -0.000 0.000 0.266 119 K C -0.899 175.734 176.600 0.056 0.000 0.975 119 K CA -0.615 55.732 56.287 0.099 0.000 0.865 119 K CB 2.959 35.532 32.500 0.121 0.000 1.087 119 K HN 0.326 nan 8.250 nan 0.000 0.446 120 V N 1.188 121.138 119.914 0.060 0.000 3.167 120 V HA 0.194 4.314 4.120 -0.000 0.000 0.293 120 V C -1.626 174.497 176.094 0.048 0.000 1.379 120 V CA -0.930 61.386 62.300 0.028 0.000 1.019 120 V CB 2.248 34.071 31.823 -0.002 0.000 1.115 120 V HN 0.744 nan 8.190 nan 0.000 0.442 121 D N 3.038 123.454 120.400 0.027 0.000 2.372 121 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 121 D C 0.273 176.610 176.300 0.062 0.000 1.121 121 D CA 0.099 54.121 54.000 0.038 0.000 0.898 121 D CB 1.704 42.515 40.800 0.018 0.000 1.202 121 D HN 0.710 nan 8.370 nan 0.000 0.428 122 D N 1.098 121.553 120.400 0.090 0.000 2.158 122 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 122 D C 1.621 177.970 176.300 0.082 0.000 0.995 122 D CA 1.118 55.190 54.000 0.119 0.000 0.846 122 D CB 0.254 41.143 40.800 0.148 0.000 0.941 122 D HN 0.389 nan 8.370 nan 0.000 0.456 123 E N 0.112 120.348 120.200 0.061 0.000 2.077 123 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 123 E C 2.168 178.802 176.600 0.057 0.000 0.989 123 E CA 0.239 56.673 56.400 0.055 0.000 0.800 123 E CB -0.436 29.290 29.700 0.042 0.000 0.746 123 E HN 0.257 nan 8.360 nan 0.000 0.452 124 L N 0.838 122.081 121.223 0.034 0.000 2.005 124 L HA -0.072 4.267 4.340 -0.000 0.000 0.207 124 L C 2.304 179.203 176.870 0.050 0.000 1.072 124 L CA 1.320 56.167 54.840 0.011 0.000 0.744 124 L CB -0.804 41.219 42.059 -0.060 0.000 0.895 124 L HN 0.061 nan 8.230 nan 0.000 0.433 125 L N -0.673 120.578 121.223 0.048 0.000 2.021 125 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 125 L C 2.646 179.568 176.870 0.087 0.000 1.074 125 L CA 1.927 56.803 54.840 0.059 0.000 0.760 125 L CB -1.016 41.072 42.059 0.048 0.000 0.889 125 L HN 0.442 nan 8.230 nan 0.000 0.433 126 V N -2.536 117.431 119.914 0.088 0.000 2.407 126 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 126 V C 2.511 178.684 176.094 0.131 0.000 1.055 126 V CA 1.669 64.024 62.300 0.091 0.000 1.049 126 V CB -1.104 30.765 31.823 0.078 0.000 0.662 126 V HN 0.337 nan 8.190 nan 0.000 0.455 127 A N 0.309 123.233 122.820 0.172 0.000 1.930 127 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 127 A C 2.374 180.231 177.584 0.456 0.000 1.175 127 A CA 1.469 53.673 52.037 0.278 0.000 0.627 127 A CB -0.530 18.662 19.000 0.321 0.000 0.815 127 A HN 0.500 nan 8.150 nan 0.000 0.443 128 R N -0.405 120.319 120.500 0.373 0.000 2.092 128 R HA -0.010 4.329 4.340 -0.000 0.000 0.231 128 R C 1.947 178.447 176.300 0.334 0.000 1.119 128 R CA 1.376 57.734 56.100 0.430 0.000 0.970 128 R CB -0.661 29.765 30.300 0.209 0.000 0.864 128 R HN 0.642 nan 8.270 nan 0.000 0.440 129 I N 0.026 120.708 120.570 0.186 0.000 2.233 129 I HA -0.200 3.969 4.170 -0.000 0.000 0.243 129 I C 2.197 178.351 176.117 0.061 0.000 1.093 129 I CA 1.215 62.576 61.300 0.101 0.000 1.380 129 I CB -0.472 37.568 38.000 0.066 0.000 1.067 129 I HN 0.082 nan 8.210 nan 0.000 0.413 130 T N 0.435 115.034 114.554 0.074 0.000 2.652 130 T HA -0.161 4.188 4.350 -0.000 0.000 0.267 130 T C 1.692 176.341 174.700 -0.084 0.000 1.039 130 T CA 1.757 63.868 62.100 0.019 0.000 1.153 130 T CB -0.663 68.236 68.868 0.052 0.000 0.863 130 T HN 0.570 nan 8.240 nan 0.000 0.428 131 G N 0.950 109.621 108.800 -0.215 0.000 3.124 131 G HA2 0.061 4.021 3.960 -0.000 0.000 0.212 131 G HA3 0.061 4.021 3.960 -0.000 0.000 0.212 131 G C 0.481 174.974 174.900 -0.678 0.000 1.181 131 G CA -0.473 44.262 45.100 -0.609 0.000 0.803 131 G HN 0.368 nan 8.290 nan 0.000 0.529 132 R N 0.495 120.802 120.500 -0.321 0.000 2.401 132 R HA 0.394 4.734 4.340 -0.000 0.000 0.299 132 R C -0.437 175.828 176.300 -0.060 0.000 1.064 132 R CA -0.145 55.875 56.100 -0.133 0.000 1.000 132 R CB 0.213 30.512 30.300 -0.002 0.000 0.973 132 R HN 0.070 nan 8.270 nan 0.000 0.438 133 L N 5.969 127.200 121.223 0.013 0.000 2.330 133 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 133 L C -0.223 176.738 176.870 0.152 0.000 1.013 133 L CA -1.079 53.798 54.840 0.062 0.000 0.816 133 L CB 1.806 43.901 42.059 0.059 0.000 1.287 133 L HN 0.618 nan 8.230 nan 0.000 0.435 134 I N 0.484 121.138 120.570 0.141 0.000 2.656 134 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 134 I C -0.653 175.582 176.117 0.196 0.000 1.144 134 I CA -0.540 60.860 61.300 0.168 0.000 1.038 134 I CB 2.605 40.654 38.000 0.082 0.000 1.244 134 I HN 0.632 nan 8.210 nan 0.000 0.420 135 H N 7.128 126.279 119.070 0.136 0.000 2.820 135 H HA 0.248 4.803 4.556 -0.000 0.000 0.278 135 H C -2.106 173.256 175.328 0.058 0.000 1.142 135 H CA -1.821 54.288 56.048 0.101 0.000 1.346 135 H CB 1.436 31.285 29.762 0.144 0.000 1.438 135 H HN 0.301 nan 8.280 nan 0.000 0.473 136 P HA -0.253 nan 4.420 nan 0.000 0.214 136 P C 1.382 178.500 177.300 -0.303 0.000 1.169 136 P CA 2.368 65.351 63.100 -0.195 0.000 0.908 136 P CB 0.118 31.750 31.700 -0.115 0.000 0.791 137 A N -0.281 122.245 122.820 -0.490 0.000 1.873 137 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 137 A C 2.369 179.795 177.584 -0.262 0.000 1.193 137 A CA 3.046 54.878 52.037 -0.342 0.000 0.629 137 A CB -1.672 17.160 19.000 -0.281 0.000 0.826 137 A HN 0.386 nan 8.150 nan 0.000 0.447 138 S N -2.686 112.795 115.700 -0.365 0.000 2.524 138 S HA 0.387 4.857 4.470 -0.000 0.000 0.216 138 S C 1.504 176.087 174.600 -0.029 0.000 0.987 138 S CA 1.147 59.315 58.200 -0.053 0.000 0.909 138 S CB -0.021 63.294 63.200 0.193 0.000 0.781 138 S HN 2.055 nan 8.310 nan 0.000 0.521 139 G N 1.498 110.258 108.800 -0.067 0.000 2.184 139 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 139 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 139 G C 0.153 175.058 174.900 0.009 0.000 0.975 139 G CA 0.134 45.222 45.100 -0.020 0.000 0.642 139 G HN 0.593 nan 8.290 nan 0.000 0.536 140 R N 1.101 121.634 120.500 0.055 0.000 2.489 140 R HA 0.417 4.757 4.340 -0.000 0.000 0.287 140 R C 0.889 177.160 176.300 -0.048 0.000 1.053 140 R CA 0.850 56.940 56.100 -0.018 0.000 1.036 140 R CB 0.525 30.835 30.300 0.018 0.000 0.966 140 R HN 0.524 nan 8.270 nan 0.000 0.432 141 S N 2.422 118.007 115.700 -0.191 0.000 2.638 141 S HA 0.604 5.074 4.470 -0.000 0.000 0.298 141 S C -1.006 173.381 174.600 -0.356 0.000 1.111 141 S CA -0.737 57.390 58.200 -0.122 0.000 1.027 141 S CB 1.246 64.431 63.200 -0.025 0.000 1.064 141 S HN 0.479 nan 8.310 nan 0.000 0.525 142 Y N -0.734 119.594 120.300 0.047 0.000 2.615 142 Y HA 0.532 5.082 4.550 -0.000 0.000 0.341 142 Y C -0.199 175.746 175.900 0.076 0.000 1.089 142 Y CA -0.969 57.166 58.100 0.058 0.000 1.049 142 Y CB 1.639 40.115 38.460 0.026 0.000 1.296 142 Y HN 0.840 nan 8.280 nan 0.000 0.470 143 H N 2.322 121.504 119.070 0.187 0.000 2.727 143 H HA 0.224 4.780 4.556 -0.000 0.000 0.330 143 H C 0.268 175.597 175.328 0.002 0.000 0.986 143 H CA -0.807 55.291 56.048 0.083 0.000 1.251 143 H CB 1.846 31.681 29.762 0.122 0.000 1.493 143 H HN 0.892 nan 8.280 nan 0.000 0.515 144 K N 3.962 124.297 120.400 -0.109 0.000 2.520 144 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 144 K C 0.358 176.948 176.600 -0.016 0.000 1.043 144 K CA 1.486 57.738 56.287 -0.058 0.000 0.944 144 K CB 0.351 32.779 32.500 -0.121 0.000 0.770 144 K HN 0.461 nan 8.250 nan 0.000 0.480 145 I N -1.071 119.541 120.570 0.069 0.000 3.673 145 I HA 0.030 4.200 4.170 -0.000 0.000 0.281 145 I C 1.042 177.048 176.117 -0.184 0.000 1.182 145 I CA -0.135 61.062 61.300 -0.171 0.000 1.391 145 I CB 0.270 37.989 38.000 -0.469 0.000 1.383 145 I HN -0.071 nan 8.210 nan 0.000 0.456 146 F N 0.355 120.346 119.950 0.068 0.000 2.619 146 F HA 0.190 4.717 4.527 -0.000 0.000 0.293 146 F C 0.798 176.616 175.800 0.030 0.000 1.119 146 F CA 0.165 58.131 58.000 -0.056 0.000 1.445 146 F CB -0.261 38.590 39.000 -0.249 0.000 1.119 146 F HN 0.035 nan 8.300 nan 0.000 0.573 147 N N -0.026 118.818 118.700 0.240 0.000 2.732 147 N HA 0.233 4.973 4.740 -0.000 0.000 0.230 147 N C -3.206 172.443 175.510 0.232 0.000 1.487 147 N CA -1.745 51.428 53.050 0.206 0.000 0.765 147 N CB 0.762 39.363 38.487 0.191 0.000 1.384 147 N HN -0.210 nan 8.380 nan 0.000 0.530 148 P HA 0.322 nan 4.420 nan 0.000 0.272 148 P C -2.614 174.752 177.300 0.111 0.000 1.240 148 P CA -0.883 62.285 63.100 0.115 0.000 0.791 148 P CB 0.184 31.910 31.700 0.044 0.000 0.978 149 P HA 0.214 nan 4.420 nan 0.000 0.278 149 P C 0.313 177.548 177.300 -0.109 0.000 1.266 149 P CA -0.346 62.610 63.100 -0.240 0.000 0.807 149 P CB 1.012 32.327 31.700 -0.642 0.000 1.094 150 K N -0.075 120.273 120.400 -0.086 0.000 2.057 150 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 150 K C 0.793 177.352 176.600 -0.068 0.000 1.050 150 K CA 1.462 57.719 56.287 -0.051 0.000 0.935 150 K CB -0.234 32.247 32.500 -0.031 0.000 0.715 150 K HN 0.537 nan 8.250 nan 0.000 0.439 151 E N 1.451 121.591 120.200 -0.101 0.000 2.171 151 E HA 0.100 4.449 4.350 -0.000 0.000 0.271 151 E C -1.244 175.286 176.600 -0.117 0.000 0.916 151 E CA -0.573 55.773 56.400 -0.091 0.000 0.774 151 E CB 1.101 30.749 29.700 -0.086 0.000 1.128 151 E HN -0.097 nan 8.360 nan 0.000 0.403 152 D N 4.832 125.178 120.400 -0.090 0.000 2.581 152 D HA -0.098 4.542 4.640 -0.000 0.000 0.238 152 D C 0.338 176.575 176.300 -0.105 0.000 1.145 152 D CA 0.799 54.745 54.000 -0.090 0.000 0.866 152 D CB 0.291 41.054 40.800 -0.063 0.000 1.151 152 D HN 0.587 nan 8.370 nan 0.000 0.500 153 M N 1.102 120.626 119.600 -0.126 0.000 2.436 153 M HA -0.321 4.158 4.480 -0.000 0.000 0.197 153 M C -0.517 175.700 176.300 -0.139 0.000 0.442 153 M CA 1.296 56.522 55.300 -0.123 0.000 0.473 153 M CB -1.470 31.084 32.600 -0.076 0.000 1.685 153 M HN 0.422 nan 8.290 nan 0.000 0.835 154 K N 0.175 120.457 120.400 -0.197 0.000 2.378 154 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 154 K C -0.479 175.943 176.600 -0.296 0.000 0.931 154 K CA -0.806 55.367 56.287 -0.191 0.000 0.794 154 K CB 1.943 34.361 32.500 -0.137 0.000 1.181 154 K HN -0.006 nan 8.250 nan 0.000 0.425 155 D N 1.758 121.997 120.400 -0.268 0.000 2.417 155 D HA -0.028 4.612 4.640 -0.000 0.000 0.250 155 D C 0.578 176.767 176.300 -0.185 0.000 1.166 155 D CA 0.340 54.170 54.000 -0.283 0.000 0.881 155 D CB 0.826 41.334 40.800 -0.486 0.000 1.164 155 D HN 0.356 nan 8.370 nan 0.000 0.467 156 D N 2.421 122.772 120.400 -0.082 0.000 2.133 156 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 156 D C 1.979 178.261 176.300 -0.030 0.000 1.001 156 D CA 1.925 55.913 54.000 -0.020 0.000 0.844 156 D CB -0.117 40.742 40.800 0.098 0.000 0.944 156 D HN 0.417 nan 8.370 nan 0.000 0.447 157 V N -1.572 118.324 119.914 -0.029 0.000 2.878 157 V HA 0.044 4.164 4.120 -0.000 0.000 0.250 157 V C 1.906 177.963 176.094 -0.062 0.000 1.075 157 V CA 1.869 64.147 62.300 -0.035 0.000 1.096 157 V CB -0.145 31.670 31.823 -0.013 0.000 0.724 157 V HN 0.257 nan 8.190 nan 0.000 0.467 158 T N -4.227 110.252 114.554 -0.125 0.000 2.978 158 T HA 0.450 4.800 4.350 -0.000 0.000 0.248 158 T C 1.858 176.498 174.700 -0.100 0.000 1.018 158 T CA 1.068 63.100 62.100 -0.113 0.000 1.026 158 T CB 0.515 69.288 68.868 -0.159 0.000 1.032 158 T HN 1.500 nan 8.240 nan 0.000 0.485 159 G N 1.595 110.317 108.800 -0.131 0.000 2.234 159 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.260 159 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.260 159 G C -0.112 174.733 174.900 -0.092 0.000 0.987 159 G CA 0.196 45.237 45.100 -0.099 0.000 0.625 159 G HN 0.678 nan 8.290 nan 0.000 0.532 160 E N 0.976 121.114 120.200 -0.103 0.000 2.398 160 E HA 0.486 4.835 4.350 -0.000 0.000 0.263 160 E C 0.986 177.574 176.600 -0.021 0.000 1.046 160 E CA 0.015 56.400 56.400 -0.025 0.000 0.908 160 E CB 0.727 30.476 29.700 0.083 0.000 0.963 160 E HN 0.732 nan 8.360 nan 0.000 0.431 161 A N 3.404 126.237 122.820 0.022 0.000 2.483 161 A HA 0.143 4.463 4.320 -0.000 0.000 0.238 161 A C -0.026 177.597 177.584 0.065 0.000 1.070 161 A CA -0.028 52.018 52.037 0.014 0.000 0.770 161 A CB 0.144 19.151 19.000 0.010 0.000 1.008 161 A HN 0.535 nan 8.150 nan 0.000 0.497 162 L N 1.482 122.716 121.223 0.018 0.000 2.431 162 L HA 0.627 4.967 4.340 -0.000 0.000 0.260 162 L C -0.222 176.669 176.870 0.035 0.000 1.098 162 L CA -0.677 54.192 54.840 0.048 0.000 0.800 162 L CB 1.347 43.393 42.059 -0.021 0.000 1.210 162 L HN 0.477 nan 8.230 nan 0.000 0.465 163 V N -0.419 119.522 119.914 0.046 0.000 3.078 163 V HA 0.312 4.431 4.120 -0.000 0.000 0.311 163 V C -0.870 175.233 176.094 0.016 0.000 1.138 163 V CA -0.848 61.465 62.300 0.023 0.000 1.007 163 V CB 2.100 33.937 31.823 0.024 0.000 1.045 163 V HN 0.643 nan 8.190 nan 0.000 0.432 164 Q N 4.066 123.866 119.800 0.001 0.000 2.506 164 Q HA 0.441 4.781 4.340 -0.000 0.000 0.242 164 Q C -1.000 174.998 176.000 -0.002 0.000 1.060 164 Q CA -0.301 55.496 55.803 -0.009 0.000 0.826 164 Q CB 1.432 30.157 28.738 -0.022 0.000 1.169 164 Q HN 0.711 nan 8.270 nan 0.000 0.521 165 I N -0.681 119.892 120.570 0.005 0.000 2.782 165 I HA 0.389 4.559 4.170 -0.000 0.000 0.279 165 I C -0.347 175.776 176.117 0.010 0.000 1.247 165 I CA -0.629 60.675 61.300 0.007 0.000 1.062 165 I CB 0.452 38.458 38.000 0.009 0.000 1.421 165 I HN 0.076 nan 8.210 nan 0.000 0.558 166 S N 2.125 117.829 115.700 0.007 0.000 3.053 166 S HA 0.164 4.634 4.470 -0.000 0.000 0.255 166 S C -0.007 174.601 174.600 0.013 0.000 0.976 166 S CA -0.299 57.908 58.200 0.012 0.000 1.159 166 S CB 0.056 63.263 63.200 0.012 0.000 1.110 166 S HN 0.666 nan 8.310 nan 0.000 0.633 167 D N 3.533 123.939 120.400 0.010 0.000 3.082 167 D HA -0.116 4.524 4.640 -0.000 0.000 0.234 167 D C -1.254 175.053 176.300 0.012 0.000 1.159 167 D CA 0.632 54.638 54.000 0.011 0.000 0.875 167 D CB -0.529 40.280 40.800 0.014 0.000 0.946 167 D HN 0.480 nan 8.370 nan 0.000 0.411 168 D N 2.108 122.512 120.400 0.007 0.000 2.398 168 D HA 0.090 4.730 4.640 -0.000 0.000 0.250 168 D C 0.278 176.585 176.300 0.011 0.000 1.287 168 D CA 0.175 54.179 54.000 0.007 0.000 0.992 168 D CB -0.032 40.767 40.800 -0.002 0.000 1.071 168 D HN 0.378 nan 8.370 nan 0.000 0.514 169 N N -0.457 118.253 118.700 0.016 0.000 2.455 169 N HA 0.358 5.098 4.740 -0.000 0.000 0.285 169 N C 0.375 175.899 175.510 0.023 0.000 1.080 169 N CA -0.884 52.177 53.050 0.017 0.000 0.932 169 N CB 1.471 39.967 38.487 0.016 0.000 1.610 169 N HN 0.050 nan 8.380 nan 0.000 0.493 170 A N 1.754 124.588 122.820 0.023 0.000 1.912 170 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 170 A C 1.385 178.987 177.584 0.030 0.000 1.309 170 A CA 2.187 54.240 52.037 0.027 0.000 0.726 170 A CB -1.013 18.001 19.000 0.024 0.000 0.840 170 A HN 0.845 nan 8.150 nan 0.000 0.473 171 D N -0.664 119.752 120.400 0.027 0.000 2.081 171 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 171 D C 2.353 178.670 176.300 0.030 0.000 0.986 171 D CA 1.643 55.660 54.000 0.028 0.000 0.837 171 D CB -0.521 40.294 40.800 0.024 0.000 0.985 171 D HN 0.464 nan 8.370 nan 0.000 0.448 172 A N 1.508 124.343 122.820 0.026 0.000 1.969 172 A HA -0.261 4.059 4.320 -0.000 0.000 0.223 172 A C 2.401 180.002 177.584 0.028 0.000 1.218 172 A CA 1.603 53.654 52.037 0.025 0.000 0.667 172 A CB -1.116 17.896 19.000 0.021 0.000 0.826 172 A HN 0.256 nan 8.150 nan 0.000 0.472 173 L N -1.468 119.773 121.223 0.031 0.000 1.976 173 L HA -0.217 4.122 4.340 -0.000 0.000 0.209 173 L C 2.653 179.547 176.870 0.039 0.000 1.071 173 L CA 2.141 57.002 54.840 0.033 0.000 0.746 173 L CB -0.606 41.476 42.059 0.039 0.000 0.890 173 L HN 0.383 nan 8.230 nan 0.000 0.432 174 K N -0.101 120.327 120.400 0.046 0.000 2.152 174 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 174 K C 2.211 178.846 176.600 0.058 0.000 1.048 174 K CA 1.019 57.341 56.287 0.058 0.000 0.933 174 K CB -0.088 32.447 32.500 0.058 0.000 0.721 174 K HN 0.145 nan 8.250 nan 0.000 0.447 175 K N 1.780 122.207 120.400 0.045 0.000 2.025 175 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 175 K C 1.866 178.489 176.600 0.039 0.000 1.049 175 K CA 1.381 57.693 56.287 0.042 0.000 0.933 175 K CB 0.009 32.529 32.500 0.033 0.000 0.714 175 K HN 0.076 nan 8.250 nan 0.000 0.438 176 R N 0.235 120.754 120.500 0.032 0.000 2.092 176 R HA -0.068 4.271 4.340 -0.000 0.000 0.231 176 R C 2.434 178.744 176.300 0.018 0.000 1.119 176 R CA 1.011 57.127 56.100 0.027 0.000 0.970 176 R CB -0.325 29.990 30.300 0.025 0.000 0.864 176 R HN 0.069 nan 8.270 nan 0.000 0.440 177 L N 0.559 121.785 121.223 0.005 0.000 2.131 177 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 177 L C 2.384 179.178 176.870 -0.126 0.000 1.092 177 L CA 1.673 56.472 54.840 -0.068 0.000 0.759 177 L CB -0.681 41.379 42.059 0.002 0.000 0.903 177 L HN 0.180 nan 8.230 nan 0.000 0.435 178 A N -0.953 121.895 122.820 0.048 0.000 1.969 178 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 178 A C 2.492 180.114 177.584 0.064 0.000 1.169 178 A CA 1.480 53.598 52.037 0.135 0.000 0.635 178 A CB -0.727 18.342 19.000 0.114 0.000 0.810 178 A HN 0.377 nan 8.150 nan 0.000 0.445 179 A N -1.178 121.658 122.820 0.027 0.000 1.873 179 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 179 A C 2.122 179.695 177.584 -0.018 0.000 1.186 179 A CA 1.624 53.670 52.037 0.014 0.000 0.616 179 A CB -0.907 18.107 19.000 0.023 0.000 0.823 179 A HN 0.739 nan 8.150 nan 0.000 0.442 180 Y N 0.784 121.001 120.300 -0.138 0.000 2.114 180 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 180 Y C 2.547 178.380 175.900 -0.112 0.000 1.165 180 Y CA 2.372 60.377 58.100 -0.157 0.000 1.148 180 Y CB -0.495 37.815 38.460 -0.249 0.000 0.972 180 Y HN 0.500 nan 8.280 nan 0.000 0.504 181 H N -0.199 118.862 119.070 -0.014 0.000 2.253 181 H HA -0.156 4.400 4.556 -0.000 0.000 0.296 181 H C 2.476 177.716 175.328 -0.146 0.000 1.074 181 H CA 1.506 57.507 56.048 -0.078 0.000 1.263 181 H CB -1.279 28.518 29.762 0.060 0.000 1.363 181 H HN 0.479 nan 8.280 nan 0.000 0.489 182 A N 1.102 123.945 122.820 0.040 0.000 1.948 182 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 182 A C 2.448 179.983 177.584 -0.082 0.000 1.177 182 A CA 2.228 54.257 52.037 -0.014 0.000 0.636 182 A CB -0.707 18.294 19.000 0.001 0.000 0.815 182 A HN 0.602 nan 8.150 nan 0.000 0.449 183 Q N -1.229 118.487 119.800 -0.140 0.000 2.083 183 Q HA -0.120 4.219 4.340 -0.000 0.000 0.198 183 Q C 1.817 177.673 176.000 -0.239 0.000 0.969 183 Q CA 1.880 57.578 55.803 -0.174 0.000 0.838 183 Q CB -0.183 28.454 28.738 -0.168 0.000 0.900 183 Q HN 0.553 nan 8.270 nan 0.000 0.436 184 T N 0.946 115.261 114.554 -0.398 0.000 2.937 184 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 184 T C 1.266 175.872 174.700 -0.157 0.000 1.051 184 T CA 0.986 62.853 62.100 -0.388 0.000 1.141 184 T CB -0.060 68.252 68.868 -0.926 0.000 0.879 184 T HN 0.398 nan 8.240 nan 0.000 0.459 185 E N 1.274 121.410 120.200 -0.107 0.000 2.169 185 E HA -0.172 4.177 4.350 -0.000 0.000 0.202 185 E C -0.786 175.786 176.600 -0.047 0.000 1.016 185 E CA 1.445 57.819 56.400 -0.043 0.000 0.817 185 E CB -0.894 28.787 29.700 -0.032 0.000 0.736 185 E HN 0.444 nan 8.360 nan 0.000 0.462 186 P HA -0.049 nan 4.420 nan 0.000 0.224 186 P C 0.978 178.252 177.300 -0.042 0.000 1.157 186 P CA 0.730 63.795 63.100 -0.058 0.000 0.799 186 P CB 0.169 31.818 31.700 -0.085 0.000 0.809 187 I N -1.261 119.276 120.570 -0.055 0.000 2.286 187 I HA -0.164 4.005 4.170 -0.000 0.000 0.245 187 I C 2.224 178.420 176.117 0.132 0.000 1.104 187 I CA 1.342 62.621 61.300 -0.035 0.000 1.397 187 I CB -1.010 36.979 38.000 -0.018 0.000 1.072 187 I HN -0.207 nan 8.210 nan 0.000 0.417 188 V N 0.525 120.530 119.914 0.152 0.000 2.307 188 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 188 V C 2.040 178.138 176.094 0.005 0.000 1.045 188 V CA 1.950 64.361 62.300 0.184 0.000 1.024 188 V CB -0.654 31.226 31.823 0.095 0.000 0.651 188 V HN 0.382 nan 8.190 nan 0.000 0.449 189 D N -0.460 119.912 120.400 -0.046 0.000 2.144 189 D HA -0.187 4.452 4.640 -0.000 0.000 0.199 189 D C 1.868 178.154 176.300 -0.024 0.000 0.984 189 D CA 1.277 55.226 54.000 -0.085 0.000 0.834 189 D CB -0.297 40.460 40.800 -0.071 0.000 0.955 189 D HN 0.505 nan 8.370 nan 0.000 0.465 190 F N 0.332 120.187 119.950 -0.160 0.000 2.234 190 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 190 F C 1.812 177.503 175.800 -0.181 0.000 1.087 190 F CA 1.155 59.025 58.000 -0.217 0.000 1.340 190 F CB -0.174 38.620 39.000 -0.343 0.000 1.031 190 F HN -0.111 nan 8.300 nan 0.000 0.500 191 Y N 0.803 121.118 120.300 0.026 0.000 2.420 191 Y HA 0.021 4.570 4.550 -0.000 0.000 0.292 191 Y C 2.209 178.101 175.900 -0.014 0.000 1.119 191 Y CA 0.814 58.907 58.100 -0.012 0.000 1.229 191 Y CB -0.622 37.968 38.460 0.216 0.000 1.026 191 Y HN 0.020 nan 8.280 nan 0.000 0.554 192 K N 0.265 120.705 120.400 0.066 0.000 2.097 192 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 192 K C 1.940 178.516 176.600 -0.041 0.000 1.050 192 K CA 1.134 57.414 56.287 -0.011 0.000 0.938 192 K CB -0.115 32.242 32.500 -0.238 0.000 0.718 192 K HN 0.251 nan 8.250 nan 0.000 0.442 193 K N 0.578 120.909 120.400 -0.115 0.000 2.001 193 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 193 K C 2.178 178.684 176.600 -0.156 0.000 1.050 193 K CA 2.252 58.447 56.287 -0.153 0.000 0.934 193 K CB -0.411 31.950 32.500 -0.231 0.000 0.718 193 K HN 0.297 nan 8.250 nan 0.000 0.443 194 T N -1.940 112.474 114.554 -0.232 0.000 3.077 194 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 194 T C 1.327 176.006 174.700 -0.035 0.000 1.146 194 T CA 0.764 62.766 62.100 -0.164 0.000 1.091 194 T CB -0.306 68.431 68.868 -0.217 0.000 0.892 194 T HN 0.455 nan 8.240 nan 0.000 0.533 195 G N 2.144 110.947 108.800 0.004 0.000 2.160 195 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 195 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 195 G C 0.477 175.419 174.900 0.069 0.000 1.008 195 G CA 0.311 45.435 45.100 0.041 0.000 0.724 195 G HN 1.001 nan 8.290 nan 0.000 0.514 196 I N -4.083 116.550 120.570 0.105 0.000 4.050 196 I HA 0.514 4.684 4.170 -0.000 0.000 0.327 196 I C 0.820 176.984 176.117 0.078 0.000 1.473 196 I CA -1.090 60.245 61.300 0.059 0.000 1.124 196 I CB 0.015 38.012 38.000 -0.005 0.000 1.129 196 I HN 0.203 nan 8.210 nan 0.000 0.428 197 W N 2.923 124.212 121.300 -0.019 0.000 2.237 197 W HA 0.664 5.323 4.660 -0.000 0.000 0.335 197 W C -0.669 175.838 176.519 -0.020 0.000 1.230 197 W CA -0.177 57.161 57.345 -0.013 0.000 1.253 197 W CB 1.170 30.671 29.460 0.067 0.000 1.129 197 W HN 0.124 nan 8.180 nan 0.000 0.590 198 A N 4.477 126.639 122.820 -1.097 0.000 2.456 198 A HA 0.593 4.912 4.320 -0.000 0.000 0.288 198 A C -0.453 176.219 177.584 -1.521 0.000 1.042 198 A CA -0.405 50.900 52.037 -1.220 0.000 0.738 198 A CB 0.393 19.077 19.000 -0.526 0.000 1.266 198 A HN 1.065 nan 8.150 nan 0.000 0.407 199 G N 0.135 107.909 108.800 -1.709 0.000 2.448 199 G HA2 0.575 4.534 3.960 -0.000 0.000 0.285 199 G HA3 0.575 4.534 3.960 -0.000 0.000 0.285 199 G C -0.934 173.771 174.900 -0.324 0.000 1.176 199 G CA -0.451 44.228 45.100 -0.702 0.000 0.852 199 G HN 1.109 nan 8.290 nan 0.000 0.530 200 V N 1.505 121.328 119.914 -0.151 0.000 2.668 200 V HA 0.197 4.317 4.120 -0.000 0.000 0.304 200 V C -1.024 175.052 176.094 -0.030 0.000 1.071 200 V CA -0.821 61.422 62.300 -0.096 0.000 0.894 200 V CB 2.040 33.805 31.823 -0.098 0.000 1.008 200 V HN 0.874 nan 8.190 nan 0.000 0.425 201 D N 4.348 124.735 120.400 -0.021 0.000 2.342 201 D HA 0.304 4.943 4.640 -0.000 0.000 0.260 201 D C 0.756 177.048 176.300 -0.012 0.000 1.278 201 D CA 0.298 54.294 54.000 -0.006 0.000 0.910 201 D CB 1.582 42.377 40.800 -0.009 0.000 1.079 201 D HN 0.663 nan 8.370 nan 0.000 0.496 202 A N 3.064 125.880 122.820 -0.006 0.000 2.370 202 A HA 0.073 4.393 4.320 -0.000 0.000 0.238 202 A C 1.782 179.344 177.584 -0.036 0.000 1.289 202 A CA 0.391 52.422 52.037 -0.010 0.000 0.885 202 A CB -0.339 18.662 19.000 0.002 0.000 0.961 202 A HN 0.517 nan 8.150 nan 0.000 0.499 203 S N -0.901 114.771 115.700 -0.047 0.000 2.501 203 S HA 0.025 4.495 4.470 -0.000 0.000 0.220 203 S C 0.909 175.448 174.600 -0.103 0.000 0.997 203 S CA -0.098 58.048 58.200 -0.089 0.000 0.919 203 S CB -0.124 63.029 63.200 -0.077 0.000 0.778 203 S HN 0.496 nan 8.310 nan 0.000 0.523 204 Q N 2.424 122.186 119.800 -0.063 0.000 2.471 204 Q HA 0.399 4.739 4.340 -0.000 0.000 0.223 204 Q C -2.334 173.638 176.000 -0.047 0.000 1.045 204 Q CA -1.942 53.830 55.803 -0.052 0.000 0.956 204 Q CB -0.435 28.286 28.738 -0.028 0.000 1.249 204 Q HN 0.278 nan 8.270 nan 0.000 0.549 205 P HA -0.002 nan 4.420 nan 0.000 0.270 205 P C -2.074 175.232 177.300 0.010 0.000 1.227 205 P CA -0.918 62.175 63.100 -0.012 0.000 0.788 205 P CB -0.208 31.494 31.700 0.003 0.000 0.926 206 P HA -0.235 nan 4.420 nan 0.000 0.214 206 P C 1.564 178.909 177.300 0.074 0.000 1.169 206 P CA 2.493 65.614 63.100 0.035 0.000 0.908 206 P CB -0.541 31.168 31.700 0.015 0.000 0.791 207 A N -1.258 121.603 122.820 0.068 0.000 1.972 207 A HA -0.182 4.137 4.320 -0.000 0.000 0.219 207 A C 2.161 179.821 177.584 0.126 0.000 1.169 207 A CA 2.368 54.474 52.037 0.115 0.000 0.635 207 A CB -1.880 17.166 19.000 0.077 0.000 0.810 207 A HN 0.212 nan 8.150 nan 0.000 0.446 208 T N -0.577 114.018 114.554 0.069 0.000 2.867 208 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 208 T C 1.803 176.526 174.700 0.038 0.000 1.057 208 T CA 1.390 63.513 62.100 0.039 0.000 1.136 208 T CB -0.266 68.611 68.868 0.014 0.000 0.874 208 T HN 0.182 nan 8.240 nan 0.000 0.466 209 V N 0.672 120.623 119.914 0.062 0.000 2.379 209 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 209 V C 2.053 178.212 176.094 0.109 0.000 1.044 209 V CA 1.072 63.407 62.300 0.060 0.000 1.036 209 V CB -0.661 31.200 31.823 0.062 0.000 0.664 209 V HN 0.683 nan 8.190 nan 0.000 0.453 210 W N 1.242 122.523 121.300 -0.031 0.000 2.358 210 W HA -0.238 4.422 4.660 -0.000 0.000 0.303 210 W C 2.350 178.850 176.519 -0.033 0.000 1.208 210 W CA 1.693 59.019 57.345 -0.031 0.000 1.274 210 W CB -0.111 29.329 29.460 -0.034 0.000 1.138 210 W HN 0.294 nan 8.180 nan 0.000 0.515 211 A N 0.270 123.008 122.820 -0.137 0.000 1.972 211 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 211 A C 1.683 179.114 177.584 -0.254 0.000 1.169 211 A CA 2.171 54.053 52.037 -0.258 0.000 0.635 211 A CB -1.058 17.887 19.000 -0.093 0.000 0.810 211 A HN 0.360 nan 8.150 nan 0.000 0.446 212 D N -0.010 120.291 120.400 -0.166 0.000 2.103 212 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 212 D C 1.804 177.983 176.300 -0.201 0.000 0.978 212 D CA 1.102 55.015 54.000 -0.145 0.000 0.829 212 D CB -0.216 40.532 40.800 -0.088 0.000 0.981 212 D HN 0.465 nan 8.370 nan 0.000 0.464 213 I N 0.035 120.470 120.570 -0.225 0.000 2.099 213 I HA -0.261 3.908 4.170 -0.000 0.000 0.239 213 I C 2.427 178.317 176.117 -0.378 0.000 1.066 213 I CA 0.615 61.764 61.300 -0.251 0.000 1.324 213 I CB -0.318 37.589 38.000 -0.155 0.000 1.037 213 I HN 0.085 nan 8.210 nan 0.000 0.401 214 L N 1.086 121.894 121.223 -0.692 0.000 2.129 214 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 214 L C 2.157 178.833 176.870 -0.324 0.000 1.087 214 L CA 1.885 56.346 54.840 -0.632 0.000 0.757 214 L CB -0.965 40.553 42.059 -0.902 0.000 0.896 214 L HN 0.321 nan 8.230 nan 0.000 0.434 215 N N -1.062 117.470 118.700 -0.279 0.000 2.173 215 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 215 N C 1.757 177.176 175.510 -0.150 0.000 1.025 215 N CA 0.728 53.670 53.050 -0.180 0.000 0.852 215 N CB 0.149 38.544 38.487 -0.154 0.000 0.998 215 N HN 0.248 nan 8.380 nan 0.000 0.427 216 K N 1.400 121.698 120.400 -0.170 0.000 2.063 216 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 216 K C 2.148 178.661 176.600 -0.144 0.000 1.048 216 K CA 0.571 56.761 56.287 -0.161 0.000 0.928 216 K CB -0.618 31.764 32.500 -0.197 0.000 0.713 216 K HN 0.320 nan 8.250 nan 0.000 0.442 217 L N 0.199 121.338 121.223 -0.140 0.000 2.187 217 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 217 L C 1.173 177.998 176.870 -0.075 0.000 1.100 217 L CA 0.965 55.742 54.840 -0.105 0.000 0.765 217 L CB -0.900 41.135 42.059 -0.041 0.000 0.904 217 L HN 0.409 nan 8.230 nan 0.000 0.437 218 G N 0.365 109.122 108.800 -0.071 0.000 2.356 218 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.296 218 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.296 218 G C 0.850 175.739 174.900 -0.018 0.000 1.022 218 G CA 0.520 45.590 45.100 -0.050 0.000 0.961 218 G HN 0.351 nan 8.290 nan 0.000 0.510 219 K N -1.223 119.190 120.400 0.021 0.000 2.412 219 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 219 K C 0.933 177.563 176.600 0.049 0.000 1.102 219 K CA -0.138 56.193 56.287 0.073 0.000 1.027 219 K CB 0.472 33.103 32.500 0.219 0.000 0.931 219 K HN 0.439 nan 8.250 nan 0.000 0.557 220 N N 0.000 118.700 118.700 0.001 0.000 1.763 220 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 220 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 220 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 220 N HN 0.000 nan 8.380 nan 0.000 0.667