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 3bm2_1_B DATA FIRST_RESID 2 DATA SEQUENCE DALELLINRR SASRLAEPAP TGEQLQNILR AGXRAPDXXX XXXWHFFVIE DATA SEQUENCE GEGRERFSAV LEQGAIAAGS DDKAIDKARN APFRAPLIIT VVAKXXXXXX DATA SEQUENCE VPRWEQEXSA GCAVXAXQXA AVAQGFGGIW RSGALTESPV VREAFGCREQ DATA SEQUENCE DKIVGFLYLG TPQLXXXXXX XVPDPTPFVT YFHH 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 A N 1.735 124.553 122.820 -0.004 0.000 1.948 3 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 3 A C 2.086 179.668 177.584 -0.003 0.000 1.177 3 A CA 1.357 53.391 52.037 -0.005 0.000 0.636 3 A CB -0.702 18.294 19.000 -0.006 0.000 0.815 3 A HN 0.612 nan 8.150 nan 0.000 0.449 4 L N -1.030 120.192 121.223 -0.002 0.000 2.079 4 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 4 L C 2.636 179.506 176.870 -0.000 0.000 1.081 4 L CA 1.824 56.664 54.840 -0.000 0.000 0.752 4 L CB -0.480 41.579 42.059 0.001 0.000 0.896 4 L HN 0.533 nan 8.230 nan 0.000 0.433 5 E N 0.101 120.300 120.200 -0.001 0.000 2.204 5 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 5 E C 2.047 178.647 176.600 -0.001 0.000 0.989 5 E CA 0.514 56.913 56.400 -0.001 0.000 0.824 5 E CB 0.076 29.775 29.700 -0.003 0.000 0.756 5 E HN 0.231 nan 8.360 nan 0.000 0.477 6 L N 0.881 122.104 121.223 -0.001 0.000 2.450 6 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 6 L C 1.176 178.046 176.870 0.000 0.000 1.149 6 L CA 1.000 55.840 54.840 -0.001 0.000 0.816 6 L CB 0.036 42.094 42.059 -0.003 0.000 0.932 6 L HN 0.159 nan 8.230 nan 0.000 0.449 7 L N 0.317 121.541 121.223 0.001 0.000 2.783 7 L HA 0.174 4.514 4.340 -0.000 0.000 0.236 7 L C 1.146 178.019 176.870 0.004 0.000 1.225 7 L CA 0.001 54.842 54.840 0.002 0.000 1.026 7 L CB -1.577 40.484 42.059 0.003 0.000 1.314 7 L HN 0.237 nan 8.230 nan 0.000 0.489 8 I N -1.238 119.334 120.570 0.004 0.000 2.916 8 I HA -0.028 4.142 4.170 -0.000 0.000 0.190 8 I C 2.009 178.130 176.117 0.007 0.000 1.359 8 I CA -0.078 61.224 61.300 0.004 0.000 0.727 8 I CB -0.147 37.855 38.000 0.002 0.000 1.767 8 I HN 0.172 nan 8.210 nan 0.000 1.029 9 N N 1.628 120.333 118.700 0.007 0.000 2.184 9 N HA -0.330 4.410 4.740 -0.000 0.000 0.190 9 N C 1.240 176.757 175.510 0.011 0.000 1.011 9 N CA 1.792 54.848 53.050 0.009 0.000 0.867 9 N CB -0.690 37.802 38.487 0.008 0.000 0.993 9 N HN 0.791 nan 8.380 nan 0.000 0.433 10 R N 0.555 121.062 120.500 0.011 0.000 3.641 10 R HA -0.167 4.173 4.340 -0.000 0.000 0.286 10 R C -0.938 175.372 176.300 0.017 0.000 1.153 10 R CA 0.680 56.788 56.100 0.013 0.000 0.775 10 R CB -2.484 27.823 30.300 0.012 0.000 1.215 10 R HN 0.501 nan 8.270 nan 0.000 0.474 11 R N 0.742 121.252 120.500 0.016 0.000 4.792 11 R HA 0.105 4.445 4.340 -0.000 0.000 0.205 11 R C 0.134 176.447 176.300 0.022 0.000 1.875 11 R CA 0.574 56.684 56.100 0.018 0.000 1.588 11 R CB 0.150 30.459 30.300 0.015 0.000 1.401 11 R HN 0.455 nan 8.270 nan 0.000 0.834 12 S N 0.057 115.773 115.700 0.027 0.000 2.858 12 S HA 0.189 4.659 4.470 -0.000 0.000 0.328 12 S C 0.601 175.222 174.600 0.035 0.000 1.149 12 S CA -0.629 57.592 58.200 0.035 0.000 1.421 12 S CB 0.461 63.687 63.200 0.043 0.000 1.461 12 S HN 0.387 nan 8.310 nan 0.000 0.587 13 A N 3.820 126.658 122.820 0.031 0.000 2.257 13 A HA 0.744 5.064 4.320 -0.000 0.000 0.289 13 A C 0.816 178.419 177.584 0.031 0.000 1.095 13 A CA -0.720 51.334 52.037 0.027 0.000 0.836 13 A CB 0.451 19.465 19.000 0.022 0.000 1.111 13 A HN 0.698 nan 8.150 nan 0.000 0.497 14 S N -0.119 115.595 115.700 0.023 0.000 2.596 14 S HA 0.474 4.944 4.470 -0.000 0.000 0.262 14 S C -0.131 174.485 174.600 0.026 0.000 1.218 14 S CA -0.378 57.834 58.200 0.020 0.000 0.998 14 S CB -0.015 63.187 63.200 0.003 0.000 1.060 14 S HN 0.650 nan 8.310 nan 0.000 0.552 15 R N 0.338 120.852 120.500 0.024 0.000 2.598 15 R HA -0.110 4.230 4.340 -0.000 0.000 0.323 15 R C -1.812 174.521 176.300 0.055 0.000 0.993 15 R CA 0.239 56.360 56.100 0.035 0.000 0.724 15 R CB -2.197 28.121 30.300 0.029 0.000 2.060 15 R HN 0.519 nan 8.270 nan 0.000 0.470 16 L N 1.674 122.942 121.223 0.074 0.000 2.307 16 L HA 0.783 5.123 4.340 -0.000 0.000 0.284 16 L C 0.868 177.803 176.870 0.108 0.000 1.023 16 L CA -0.477 54.424 54.840 0.102 0.000 0.810 16 L CB 1.851 43.991 42.059 0.134 0.000 1.231 16 L HN 0.636 nan 8.230 nan 0.000 0.423 17 A N 3.141 126.024 122.820 0.105 0.000 2.486 17 A HA 0.653 4.973 4.320 -0.000 0.000 0.277 17 A C -0.752 176.901 177.584 0.115 0.000 1.282 17 A CA -0.687 51.410 52.037 0.101 0.000 0.784 17 A CB 0.967 20.013 19.000 0.077 0.000 1.350 17 A HN 0.651 nan 8.150 nan 0.000 0.454 18 E N 0.524 120.785 120.200 0.101 0.000 2.374 18 E HA 0.380 4.730 4.350 -0.000 0.000 0.260 18 E C -2.295 174.370 176.600 0.108 0.000 1.101 18 E CA -1.383 55.082 56.400 0.108 0.000 0.907 18 E CB 0.068 29.819 29.700 0.086 0.000 1.014 18 E HN 0.328 nan 8.360 nan 0.000 0.427 19 P HA 0.146 nan 4.420 nan 0.000 0.277 19 P C -1.301 176.158 177.300 0.265 0.000 1.240 19 P CA -0.290 62.917 63.100 0.179 0.000 0.798 19 P CB 0.849 32.665 31.700 0.192 0.000 0.979 20 A N 3.044 125.950 122.820 0.145 0.000 2.295 20 A HA 0.626 4.946 4.320 -0.000 0.000 0.318 20 A C -2.275 175.195 177.584 -0.189 0.000 1.134 20 A CA -1.750 50.300 52.037 0.022 0.000 0.827 20 A CB -0.361 18.629 19.000 -0.017 0.000 1.136 20 A HN 0.433 nan 8.150 nan 0.000 0.493 21 P HA 0.226 nan 4.420 nan 0.000 0.271 21 P C -0.274 176.793 177.300 -0.389 0.000 1.216 21 P CA 0.368 62.861 63.100 -1.013 0.000 0.771 21 P CB 1.153 32.031 31.700 -1.371 0.000 0.864 22 T N 0.608 115.024 114.554 -0.228 0.000 2.865 22 T HA 0.608 4.958 4.350 -0.000 0.000 0.294 22 T C 0.431 175.083 174.700 -0.081 0.000 1.119 22 T CA 0.630 62.659 62.100 -0.118 0.000 1.007 22 T CB 0.966 69.803 68.868 -0.053 0.000 1.225 22 T HN 0.719 nan 8.240 nan 0.000 0.515 23 G N 2.385 111.150 108.800 -0.058 0.000 2.611 23 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.301 23 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.301 23 G C 0.741 175.610 174.900 -0.051 0.000 1.233 23 G CA 0.840 45.915 45.100 -0.041 0.000 0.993 23 G HN 0.730 nan 8.290 nan 0.000 0.553 24 E N 0.538 120.718 120.200 -0.033 0.000 2.110 24 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 24 E C 2.746 179.318 176.600 -0.046 0.000 0.988 24 E CA 1.716 58.096 56.400 -0.034 0.000 0.804 24 E CB -0.411 29.280 29.700 -0.015 0.000 0.745 24 E HN 0.723 nan 8.360 nan 0.000 0.458 25 Q N 0.234 120.010 119.800 -0.040 0.000 2.077 25 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 25 Q C 2.274 178.191 176.000 -0.137 0.000 0.989 25 Q CA 1.388 57.161 55.803 -0.050 0.000 0.853 25 Q CB -0.263 28.459 28.738 -0.027 0.000 0.907 25 Q HN 0.153 nan 8.270 nan 0.000 0.418 26 L N 0.550 121.666 121.223 -0.178 0.000 2.056 26 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 26 L C 2.099 178.866 176.870 -0.173 0.000 1.078 26 L CA 1.723 56.441 54.840 -0.204 0.000 0.749 26 L CB -0.408 41.537 42.059 -0.190 0.000 0.901 26 L HN 0.131 nan 8.230 nan 0.000 0.433 27 Q N -0.050 119.672 119.800 -0.129 0.000 2.124 27 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 27 Q C 2.090 178.018 176.000 -0.120 0.000 0.977 27 Q CA 1.952 57.685 55.803 -0.118 0.000 0.850 27 Q CB -0.637 28.056 28.738 -0.075 0.000 0.901 27 Q HN 0.721 nan 8.270 nan 0.000 0.429 28 N N -0.045 118.596 118.700 -0.098 0.000 2.244 28 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 28 N C 1.867 177.311 175.510 -0.109 0.000 1.016 28 N CA 0.557 53.558 53.050 -0.082 0.000 0.866 28 N CB -0.026 38.432 38.487 -0.048 0.000 0.980 28 N HN 0.189 nan 8.380 nan 0.000 0.430 29 I N 0.374 120.860 120.570 -0.141 0.000 2.252 29 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 29 I C 1.665 177.635 176.117 -0.246 0.000 1.102 29 I CA 0.666 61.867 61.300 -0.164 0.000 1.385 29 I CB -0.022 37.877 38.000 -0.170 0.000 1.064 29 I HN 0.108 nan 8.210 nan 0.000 0.414 30 L N 0.592 121.615 121.223 -0.333 0.000 2.046 30 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 30 L C 2.585 179.279 176.870 -0.294 0.000 1.077 30 L CA 1.715 56.231 54.840 -0.540 0.000 0.747 30 L CB -1.007 40.692 42.059 -0.600 0.000 0.896 30 L HN 0.142 nan 8.230 nan 0.000 0.432 31 R N -0.763 119.634 120.500 -0.172 0.000 2.083 31 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 31 R C 2.236 178.477 176.300 -0.097 0.000 1.137 31 R CA 1.444 57.488 56.100 -0.093 0.000 0.951 31 R CB -0.706 29.551 30.300 -0.070 0.000 0.851 31 R HN 0.377 nan 8.270 nan 0.000 0.434 32 A N 1.347 124.098 122.820 -0.116 0.000 1.933 32 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 32 A C 1.523 179.020 177.584 -0.145 0.000 1.175 32 A CA 1.402 53.372 52.037 -0.112 0.000 0.628 32 A CB -0.959 17.979 19.000 -0.103 0.000 0.814 32 A HN 0.428 nan 8.150 nan 0.000 0.444 36 A N 2.002 124.767 122.820 -0.092 0.000 3.224 36 A HA 0.259 4.579 4.320 -0.000 0.000 0.198 36 A C -1.963 175.588 177.584 -0.054 0.000 1.080 36 A CA -0.527 51.457 52.037 -0.088 0.000 1.184 36 A CB 0.270 19.187 19.000 -0.138 0.000 1.277 36 A HN 0.375 nan 8.150 nan 0.000 0.680 37 P HA 0.507 nan 4.420 nan 0.000 0.258 37 P C 0.620 177.918 177.300 -0.004 0.000 1.251 37 P CA 1.293 64.395 63.100 0.002 0.000 0.694 37 P CB -0.463 31.244 31.700 0.011 0.000 1.439 46 H N 2.066 120.938 119.070 -0.330 0.000 2.481 46 H HA 0.642 5.197 4.556 -0.000 0.000 0.333 46 H C -1.186 173.930 175.328 -0.353 0.000 1.066 46 H CA -0.815 55.037 56.048 -0.325 0.000 1.209 46 H CB 0.930 30.603 29.762 -0.149 0.000 1.445 46 H HN 0.228 nan 8.280 nan 0.000 0.488 47 F N 4.696 124.744 119.950 0.164 0.000 2.443 47 F HA 0.325 4.852 4.527 -0.000 0.000 0.335 47 F C -0.736 174.918 175.800 -0.243 0.000 1.104 47 F CA -0.623 57.382 58.000 0.008 0.000 1.013 47 F CB 0.905 39.925 39.000 0.033 0.000 1.136 47 F HN 0.425 nan 8.300 nan 0.000 0.470 48 F N 1.979 121.967 119.950 0.063 0.000 2.449 48 F HA 0.509 5.035 4.527 -0.000 0.000 0.342 48 F C -0.416 175.382 175.800 -0.003 0.000 1.127 48 F CA -1.063 56.937 58.000 -0.001 0.000 0.975 48 F CB 1.654 40.640 39.000 -0.023 0.000 1.146 48 F HN 0.007 nan 8.300 nan 0.000 0.444 49 V N 5.878 125.873 119.914 0.136 0.000 2.368 49 V HA 0.269 4.389 4.120 -0.000 0.000 0.266 49 V C 0.140 176.249 176.094 0.025 0.000 1.045 49 V CA -0.321 62.004 62.300 0.043 0.000 0.899 49 V CB 0.552 32.380 31.823 0.010 0.000 1.006 49 V HN 0.494 nan 8.190 nan 0.000 0.470 50 I N 6.550 127.091 120.570 -0.049 0.000 2.354 50 I HA 0.554 4.724 4.170 -0.000 0.000 0.286 50 I C 0.122 176.193 176.117 -0.076 0.000 1.007 50 I CA -0.156 61.091 61.300 -0.088 0.000 1.167 50 I CB 0.973 38.827 38.000 -0.244 0.000 1.320 50 I HN 0.773 nan 8.210 nan 0.000 0.458 51 E N 4.738 124.918 120.200 -0.033 0.000 2.430 51 E HA 0.658 5.008 4.350 -0.000 0.000 0.279 51 E C 0.201 176.809 176.600 0.013 0.000 1.003 51 E CA -0.758 55.633 56.400 -0.015 0.000 0.801 51 E CB 1.668 31.359 29.700 -0.014 0.000 1.313 51 E HN 0.599 nan 8.360 nan 0.000 0.459 52 G N 1.969 110.790 108.800 0.036 0.000 2.614 52 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.303 52 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.303 52 G C 0.816 175.760 174.900 0.073 0.000 1.270 52 G CA 0.886 46.022 45.100 0.059 0.000 0.988 52 G HN 0.871 nan 8.290 nan 0.000 0.551 53 E N 0.751 120.992 120.200 0.068 0.000 2.233 53 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 53 E C 2.604 179.241 176.600 0.062 0.000 1.004 53 E CA 1.760 58.204 56.400 0.074 0.000 0.819 53 E CB -0.946 28.786 29.700 0.054 0.000 0.738 53 E HN 0.766 nan 8.360 nan 0.000 0.478 54 G N 0.454 109.278 108.800 0.040 0.000 2.462 54 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 54 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 54 G C 1.599 176.515 174.900 0.027 0.000 1.121 54 G CA 0.697 45.812 45.100 0.025 0.000 0.758 54 G HN 0.188 nan 8.290 nan 0.000 0.559 55 R N 0.274 120.778 120.500 0.007 0.000 2.120 55 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 55 R C 2.591 178.841 176.300 -0.084 0.000 1.123 55 R CA 1.311 57.357 56.100 -0.090 0.000 0.975 55 R CB -0.070 30.094 30.300 -0.226 0.000 0.866 55 R HN 0.345 nan 8.270 nan 0.000 0.446 56 E N 0.172 120.426 120.200 0.091 0.000 2.038 56 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 56 E C 1.950 178.604 176.600 0.090 0.000 1.000 56 E CA 1.188 57.698 56.400 0.184 0.000 0.803 56 E CB -0.314 29.483 29.700 0.161 0.000 0.750 56 E HN 0.328 nan 8.360 nan 0.000 0.448 57 R N 0.084 120.621 120.500 0.060 0.000 2.080 57 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 57 R C 2.390 178.720 176.300 0.050 0.000 1.137 57 R CA 1.492 57.611 56.100 0.032 0.000 0.943 57 R CB -0.505 29.800 30.300 0.007 0.000 0.846 57 R HN 0.108 nan 8.270 nan 0.000 0.431 58 F N 1.309 121.180 119.950 -0.132 0.000 2.120 58 F HA -0.238 4.288 4.527 -0.000 0.000 0.300 58 F C 2.535 178.243 175.800 -0.154 0.000 1.095 58 F CA 1.906 59.810 58.000 -0.160 0.000 1.249 58 F CB -1.029 37.867 39.000 -0.174 0.000 0.995 58 F HN 0.101 nan 8.300 nan 0.000 0.480 59 S N 0.005 115.597 115.700 -0.181 0.000 2.359 59 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 59 S C 2.362 176.881 174.600 -0.136 0.000 1.035 59 S CA 1.526 59.592 58.200 -0.224 0.000 1.018 59 S CB -0.882 62.314 63.200 -0.006 0.000 0.876 59 S HN 0.520 nan 8.310 nan 0.000 0.448 60 A N 0.715 123.503 122.820 -0.053 0.000 1.902 60 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 60 A C 2.369 179.912 177.584 -0.068 0.000 1.181 60 A CA 1.844 53.857 52.037 -0.040 0.000 0.623 60 A CB -1.067 17.924 19.000 -0.014 0.000 0.818 60 A HN 0.470 nan 8.150 nan 0.000 0.443 61 V N 0.095 119.962 119.914 -0.077 0.000 2.295 61 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 61 V C 2.575 178.609 176.094 -0.101 0.000 1.049 61 V CA 1.936 64.193 62.300 -0.072 0.000 1.024 61 V CB -0.756 31.041 31.823 -0.044 0.000 0.648 61 V HN 0.565 nan 8.190 nan 0.000 0.447 62 L N -0.216 120.873 121.223 -0.223 0.000 2.017 62 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 62 L C 2.628 179.408 176.870 -0.150 0.000 1.073 62 L CA 2.122 56.808 54.840 -0.257 0.000 0.745 62 L CB -0.604 41.148 42.059 -0.512 0.000 0.894 62 L HN 0.432 nan 8.230 nan 0.000 0.432 63 E N 0.055 120.175 120.200 -0.134 0.000 2.058 63 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 63 E C 2.188 178.756 176.600 -0.054 0.000 0.997 63 E CA 1.443 57.796 56.400 -0.080 0.000 0.801 63 E CB 0.021 29.687 29.700 -0.057 0.000 0.746 63 E HN 0.509 nan 8.360 nan 0.000 0.450 64 Q N -0.485 119.285 119.800 -0.049 0.000 2.124 64 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 64 Q C 2.213 178.198 176.000 -0.026 0.000 0.977 64 Q CA 1.156 56.940 55.803 -0.033 0.000 0.850 64 Q CB -0.191 28.528 28.738 -0.031 0.000 0.901 64 Q HN 0.423 nan 8.270 nan 0.000 0.429 65 G N 0.869 109.651 108.800 -0.030 0.000 2.421 65 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 65 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 65 G C 1.506 176.398 174.900 -0.013 0.000 1.171 65 G CA 0.897 45.990 45.100 -0.012 0.000 0.775 65 G HN 0.425 nan 8.290 nan 0.000 0.543 66 A N 0.714 123.518 122.820 -0.027 0.000 1.902 66 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 66 A C 2.422 179.996 177.584 -0.016 0.000 1.181 66 A CA 1.381 53.404 52.037 -0.023 0.000 0.623 66 A CB -0.371 18.608 19.000 -0.035 0.000 0.818 66 A HN 0.393 nan 8.150 nan 0.000 0.443 67 I N -0.219 120.340 120.570 -0.019 0.000 2.142 67 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 67 I C 2.938 179.050 176.117 -0.009 0.000 1.078 67 I CA 1.201 62.492 61.300 -0.014 0.000 1.343 67 I CB -0.403 37.587 38.000 -0.016 0.000 1.046 67 I HN 0.344 nan 8.210 nan 0.000 0.405 68 A N 0.583 123.398 122.820 -0.008 0.000 2.070 68 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 68 A C 2.290 179.874 177.584 -0.000 0.000 1.159 68 A CA 1.657 53.692 52.037 -0.004 0.000 0.656 68 A CB -0.635 18.363 19.000 -0.002 0.000 0.800 68 A HN 0.463 nan 8.150 nan 0.000 0.453 69 A N -1.541 121.279 122.820 -0.000 0.000 2.251 69 A HA 0.423 4.743 4.320 -0.000 0.000 0.209 69 A C 1.683 179.268 177.584 0.001 0.000 1.187 69 A CA 1.025 53.064 52.037 0.003 0.000 0.823 69 A CB -1.023 17.980 19.000 0.006 0.000 0.846 69 A HN 1.838 nan 8.150 nan 0.000 0.486 70 G N -0.129 108.670 108.800 -0.002 0.000 2.198 70 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 70 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 70 G C 0.338 175.237 174.900 -0.003 0.000 1.025 70 G CA 0.450 45.549 45.100 -0.002 0.000 0.769 70 G HN 0.589 nan 8.290 nan 0.000 0.507 71 S N 0.577 116.274 115.700 -0.005 0.000 2.600 71 S HA 0.464 4.934 4.470 -0.000 0.000 0.265 71 S C 0.547 175.142 174.600 -0.007 0.000 1.325 71 S CA 0.104 58.300 58.200 -0.006 0.000 1.002 71 S CB 0.909 64.103 63.200 -0.009 0.000 0.921 71 S HN 0.700 nan 8.310 nan 0.000 0.554 72 D N 0.146 120.541 120.400 -0.007 0.000 2.348 72 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 72 D C 0.505 176.799 176.300 -0.010 0.000 1.110 72 D CA -0.599 53.397 54.000 -0.007 0.000 0.967 72 D CB 0.263 41.059 40.800 -0.006 0.000 1.139 72 D HN 0.247 nan 8.370 nan 0.000 0.466 73 D N 0.411 120.805 120.400 -0.010 0.000 2.192 73 D HA -0.265 4.375 4.640 -0.000 0.000 0.189 73 D C 1.565 177.857 176.300 -0.013 0.000 1.007 73 D CA 1.685 55.679 54.000 -0.011 0.000 0.859 73 D CB -0.075 40.719 40.800 -0.010 0.000 0.936 73 D HN 0.579 nan 8.370 nan 0.000 0.447 74 K N 0.296 120.689 120.400 -0.011 0.000 2.063 74 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 74 K C 2.055 178.646 176.600 -0.016 0.000 1.048 74 K CA 1.337 57.617 56.287 -0.013 0.000 0.928 74 K CB -0.071 32.423 32.500 -0.010 0.000 0.713 74 K HN 0.084 nan 8.250 nan 0.000 0.442 75 A N 0.994 123.804 122.820 -0.016 0.000 1.930 75 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 75 A C 2.019 179.587 177.584 -0.027 0.000 1.175 75 A CA 1.149 53.174 52.037 -0.020 0.000 0.627 75 A CB -0.438 18.553 19.000 -0.015 0.000 0.815 75 A HN 0.286 nan 8.150 nan 0.000 0.443 76 I N 0.028 120.584 120.570 -0.024 0.000 2.179 76 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 76 I C 1.716 177.815 176.117 -0.030 0.000 1.088 76 I CA 1.490 62.773 61.300 -0.028 0.000 1.357 76 I CB -0.446 37.541 38.000 -0.022 0.000 1.051 76 I HN 0.257 nan 8.210 nan 0.000 0.409 77 D N 0.779 121.165 120.400 -0.023 0.000 2.178 77 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 77 D C 2.095 178.383 176.300 -0.020 0.000 0.974 77 D CA 0.950 54.939 54.000 -0.018 0.000 0.841 77 D CB -0.240 40.551 40.800 -0.014 0.000 0.953 77 D HN 0.217 nan 8.370 nan 0.000 0.478 78 K N 0.775 121.159 120.400 -0.027 0.000 2.097 78 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 78 K C 1.963 178.529 176.600 -0.057 0.000 1.050 78 K CA 0.833 57.100 56.287 -0.035 0.000 0.938 78 K CB 0.024 32.502 32.500 -0.036 0.000 0.718 78 K HN 0.010 nan 8.250 nan 0.000 0.442 79 A N 1.527 124.305 122.820 -0.070 0.000 1.902 79 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 79 A C 2.183 179.684 177.584 -0.140 0.000 1.181 79 A CA 1.420 53.385 52.037 -0.120 0.000 0.623 79 A CB -0.508 18.426 19.000 -0.110 0.000 0.818 79 A HN 0.290 nan 8.150 nan 0.000 0.443 80 R N -0.058 120.399 120.500 -0.072 0.000 2.081 80 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 80 R C 1.582 177.925 176.300 0.073 0.000 1.131 80 R CA 1.864 57.951 56.100 -0.021 0.000 0.960 80 R CB -0.393 29.914 30.300 0.011 0.000 0.856 80 R HN 0.715 nan 8.270 nan 0.000 0.436 81 N N -0.064 118.680 118.700 0.073 0.000 2.457 81 N HA -0.022 4.717 4.740 -0.000 0.000 0.180 81 N C 1.600 177.195 175.510 0.143 0.000 1.050 81 N CA 0.482 53.637 53.050 0.175 0.000 0.906 81 N CB 0.081 38.619 38.487 0.084 0.000 0.968 81 N HN 0.235 nan 8.380 nan 0.000 0.445 82 A N 2.340 125.152 122.820 -0.013 0.000 1.869 82 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 82 A C -0.242 177.363 177.584 0.035 0.000 1.203 82 A CA 1.586 53.589 52.037 -0.057 0.000 0.638 82 A CB -1.625 17.291 19.000 -0.139 0.000 0.831 82 A HN 0.149 nan 8.150 nan 0.000 0.450 83 P HA -0.135 nan 4.420 nan 0.000 0.220 83 P C 0.486 177.615 177.300 -0.284 0.000 1.144 83 P CA 0.978 63.955 63.100 -0.204 0.000 0.800 83 P CB -0.172 31.198 31.700 -0.550 0.000 0.772 84 F N -1.518 118.509 119.950 0.129 0.000 2.692 84 F HA 0.179 4.706 4.527 -0.000 0.000 0.303 84 F C 1.809 177.669 175.800 0.100 0.000 1.114 84 F CA 0.163 58.223 58.000 0.099 0.000 1.361 84 F CB -0.474 38.555 39.000 0.048 0.000 1.063 84 F HN -0.189 nan 8.300 nan 0.000 0.550 85 R N 0.441 121.069 120.500 0.212 0.000 2.297 85 R HA 0.430 4.770 4.340 -0.000 0.000 0.197 85 R C 0.360 176.762 176.300 0.171 0.000 0.943 85 R CA 0.444 56.617 56.100 0.121 0.000 1.038 85 R CB 0.129 30.393 30.300 -0.060 0.000 0.957 85 R HN 0.169 nan 8.270 nan 0.000 0.484 86 A N 0.665 123.647 122.820 0.270 0.000 2.604 86 A HA 0.376 4.696 4.320 -0.000 0.000 0.295 86 A C -2.340 175.347 177.584 0.171 0.000 1.067 86 A CA -1.219 50.965 52.037 0.245 0.000 0.683 86 A CB 1.532 20.753 19.000 0.368 0.000 1.281 86 A HN -0.149 nan 8.150 nan 0.000 0.407 87 P HA 0.114 nan 4.420 nan 0.000 0.229 87 P C 0.069 177.390 177.300 0.035 0.000 1.160 87 P CA 0.718 63.870 63.100 0.088 0.000 0.777 87 P CB 0.142 31.895 31.700 0.087 0.000 0.814 88 L N -0.207 121.026 121.223 0.016 0.000 2.422 88 L HA 0.564 4.904 4.340 -0.000 0.000 0.264 88 L C -1.421 175.382 176.870 -0.112 0.000 0.984 88 L CA -1.097 53.714 54.840 -0.049 0.000 0.819 88 L CB 2.156 44.179 42.059 -0.060 0.000 1.330 88 L HN -0.279 nan 8.230 nan 0.000 0.410 89 I N 5.335 125.789 120.570 -0.193 0.000 2.569 89 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 89 I C -1.103 174.892 176.117 -0.204 0.000 1.088 89 I CA -0.619 60.481 61.300 -0.333 0.000 1.047 89 I CB 2.159 39.818 38.000 -0.568 0.000 1.237 89 I HN 0.355 nan 8.210 nan 0.000 0.421 90 I N 4.289 124.791 120.570 -0.114 0.000 2.382 90 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 90 I C 0.070 176.220 176.117 0.056 0.000 1.002 90 I CA -0.312 60.986 61.300 -0.004 0.000 1.135 90 I CB 1.479 39.494 38.000 0.026 0.000 1.288 90 I HN 0.521 nan 8.210 nan 0.000 0.448 91 T N 5.940 120.509 114.554 0.025 0.000 2.780 91 T HA 0.382 4.732 4.350 -0.000 0.000 0.294 91 T C 0.290 175.032 174.700 0.070 0.000 0.949 91 T CA -0.277 61.772 62.100 -0.085 0.000 1.074 91 T CB 1.317 69.863 68.868 -0.538 0.000 0.910 91 T HN 0.245 nan 8.240 nan 0.000 0.501 92 V N 5.103 125.058 119.914 0.069 0.000 2.333 92 V HA 0.368 4.488 4.120 -0.000 0.000 0.274 92 V C 0.073 176.208 176.094 0.069 0.000 1.028 92 V CA -0.669 61.766 62.300 0.225 0.000 0.851 92 V CB 1.177 33.274 31.823 0.457 0.000 1.000 92 V HN 0.659 nan 8.190 nan 0.000 0.456 93 V N 4.085 124.019 119.914 0.035 0.000 2.581 93 V HA 0.876 4.996 4.120 -0.000 0.000 0.303 93 V C 0.374 176.407 176.094 -0.101 0.000 1.041 93 V CA -0.420 61.865 62.300 -0.025 0.000 0.907 93 V CB 1.822 33.681 31.823 0.059 0.000 0.994 93 V HN 0.960 nan 8.190 nan 0.000 0.442 94 A N 4.054 126.748 122.820 -0.211 0.000 2.356 94 A HA 0.814 5.134 4.320 -0.000 0.000 0.323 94 A C -0.426 176.993 177.584 -0.274 0.000 1.119 94 A CA -0.712 51.068 52.037 -0.428 0.000 0.790 94 A CB 1.603 20.217 19.000 -0.644 0.000 1.273 94 A HN 0.813 nan 8.150 nan 0.000 0.452 103 P HA 0.357 nan 4.420 nan 0.000 0.272 103 P C 0.691 177.825 177.300 -0.276 0.000 1.254 103 P CA -0.318 62.652 63.100 -0.217 0.000 0.795 103 P CB 1.088 32.686 31.700 -0.171 0.000 1.022 104 R N 0.171 120.616 120.500 -0.092 0.000 2.075 104 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 104 R C 2.333 178.600 176.300 -0.055 0.000 1.140 104 R CA 2.001 58.080 56.100 -0.035 0.000 0.928 104 R CB -1.540 28.806 30.300 0.076 0.000 0.834 104 R HN 0.761 nan 8.270 nan 0.000 0.429 105 W N 2.235 123.531 121.300 -0.006 0.000 2.341 105 W HA -0.185 4.475 4.660 0.000 0.000 0.283 105 W C 1.259 177.778 176.519 0.001 0.000 1.215 105 W CA 1.079 58.422 57.345 -0.002 0.000 1.211 105 W CB -0.849 28.609 29.460 -0.004 0.000 1.131 105 W HN 0.148 nan 8.180 nan 0.000 0.552 106 E N 1.594 121.222 120.200 -0.953 0.000 2.007 106 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 106 E C 2.637 179.040 176.600 -0.330 0.000 0.999 106 E CA 2.978 58.860 56.400 -0.864 0.000 0.811 106 E CB -0.926 28.188 29.700 -0.976 0.000 0.762 106 E HN 0.526 nan 8.360 nan 0.000 0.450 107 Q N 0.182 119.826 119.800 -0.261 0.000 2.135 107 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 107 Q C 0.843 176.822 176.000 -0.035 0.000 0.981 107 Q CA 1.105 56.829 55.803 -0.132 0.000 0.856 107 Q CB -0.342 28.292 28.738 -0.174 0.000 0.902 107 Q HN 0.111 nan 8.270 nan 0.000 0.425 111 A N 1.765 124.712 122.820 0.213 0.000 1.883 111 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 111 A C 2.150 179.663 177.584 -0.118 0.000 1.186 111 A CA 2.402 54.569 52.037 0.216 0.000 0.624 111 A CB -1.488 17.658 19.000 0.243 0.000 0.822 111 A HN 0.631 nan 8.150 nan 0.000 0.444 112 G N -1.012 107.726 108.800 -0.104 0.000 2.418 112 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 112 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 112 G C 1.583 176.374 174.900 -0.183 0.000 1.158 112 G CA 1.311 46.304 45.100 -0.178 0.000 0.771 112 G HN 0.546 nan 8.290 nan 0.000 0.545 113 C N 0.990 120.213 119.300 -0.129 0.000 2.413 113 C HA 0.120 4.580 4.460 -0.000 0.000 0.276 113 C C 3.546 178.422 174.990 -0.190 0.000 1.236 113 C CA 0.918 59.860 59.018 -0.127 0.000 1.735 113 C CB -1.047 26.641 27.740 -0.088 0.000 2.031 113 C HN 0.566 nan 8.230 nan 0.000 0.474 114 A N 0.068 122.727 122.820 -0.268 0.000 1.902 114 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 114 A C 1.388 178.769 177.584 -0.339 0.000 1.181 114 A CA 1.378 53.195 52.037 -0.367 0.000 0.623 114 A CB -0.789 17.811 19.000 -0.666 0.000 0.818 114 A HN 0.364 nan 8.150 nan 0.000 0.443 122 A N 0.265 123.115 122.820 0.050 0.000 1.873 122 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 122 A C 2.037 179.727 177.584 0.177 0.000 1.186 122 A CA 2.105 54.223 52.037 0.134 0.000 0.616 122 A CB -0.940 18.129 19.000 0.114 0.000 0.823 122 A HN 0.815 nan 8.150 nan 0.000 0.442 123 V N 0.103 120.076 119.914 0.098 0.000 2.255 123 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 123 V C 3.065 179.185 176.094 0.043 0.000 1.051 123 V CA 2.041 64.379 62.300 0.063 0.000 1.018 123 V CB -1.274 30.571 31.823 0.036 0.000 0.641 123 V HN 0.616 nan 8.190 nan 0.000 0.445 124 A N -0.905 121.939 122.820 0.040 0.000 2.032 124 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 124 A C 1.969 179.575 177.584 0.036 0.000 1.165 124 A CA 1.956 54.009 52.037 0.027 0.000 0.645 124 A CB -0.416 18.596 19.000 0.020 0.000 0.807 124 A HN 0.726 nan 8.150 nan 0.000 0.453 125 Q N -1.970 117.882 119.800 0.087 0.000 2.198 125 Q HA 0.362 4.702 4.340 -0.000 0.000 0.209 125 Q C 0.872 176.840 176.000 -0.054 0.000 0.848 125 Q CA 0.235 56.106 55.803 0.112 0.000 0.974 125 Q CB 0.475 29.379 28.738 0.277 0.000 1.115 125 Q HN 0.831 nan 8.270 nan 0.000 0.494 126 G N 0.426 109.154 108.800 -0.119 0.000 2.141 126 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 126 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 126 G C -0.172 174.443 174.900 -0.475 0.000 0.982 126 G CA -0.075 44.839 45.100 -0.310 0.000 0.662 126 G HN 0.267 nan 8.290 nan 0.000 0.527 127 F N -0.011 119.944 119.950 0.008 0.000 2.544 127 F HA 0.811 5.338 4.527 -0.000 0.000 0.378 127 F C 1.051 176.864 175.800 0.022 0.000 1.112 127 F CA -0.046 57.964 58.000 0.016 0.000 1.115 127 F CB 1.341 40.348 39.000 0.012 0.000 1.436 127 F HN 0.285 nan 8.300 nan 0.000 0.496 128 G N -1.365 107.597 108.800 0.271 0.000 2.690 128 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 128 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 128 G C -1.670 173.328 174.900 0.164 0.000 1.399 128 G CA -0.715 44.484 45.100 0.165 0.000 0.890 128 G HN 0.862 nan 8.290 nan 0.000 0.485 129 G N -0.506 108.381 108.800 0.144 0.000 2.701 129 G HA2 0.593 4.553 3.960 -0.000 0.000 0.300 129 G HA3 0.593 4.553 3.960 -0.000 0.000 0.300 129 G C -1.221 173.793 174.900 0.190 0.000 1.410 129 G CA -0.564 44.638 45.100 0.169 0.000 1.014 129 G HN 0.644 nan 8.290 nan 0.000 0.509 130 I N 2.066 122.780 120.570 0.239 0.000 2.418 130 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 130 I C -0.375 175.943 176.117 0.336 0.000 1.008 130 I CA -0.798 60.638 61.300 0.226 0.000 1.104 130 I CB 2.035 40.104 38.000 0.116 0.000 1.264 130 I HN 0.522 nan 8.210 nan 0.000 0.438 131 W N 7.667 129.044 121.300 0.129 0.000 2.287 131 W HA 0.468 5.128 4.660 -0.000 0.000 0.313 131 W C -0.801 175.816 176.519 0.163 0.000 1.267 131 W CA -0.416 57.018 57.345 0.149 0.000 1.201 131 W CB 1.216 30.729 29.460 0.087 0.000 1.196 131 W HN 0.504 nan 8.180 nan 0.000 0.536 132 R N 2.741 122.871 120.500 -0.616 0.000 2.725 132 R HA 0.355 4.695 4.340 -0.000 0.000 0.277 132 R C -0.899 175.018 176.300 -0.639 0.000 0.987 132 R CA -0.513 55.354 56.100 -0.389 0.000 0.901 132 R CB 2.198 32.506 30.300 0.013 0.000 1.207 132 R HN 0.398 nan 8.270 nan 0.000 0.463 133 S N -0.146 115.389 115.700 -0.275 0.000 2.666 133 S HA 0.309 4.779 4.470 -0.000 0.000 0.165 133 S C -0.313 174.283 174.600 -0.005 0.000 0.865 133 S CA -0.826 57.266 58.200 -0.181 0.000 1.038 133 S CB 0.702 63.797 63.200 -0.175 0.000 1.507 133 S HN 0.767 nan 8.310 nan 0.000 0.422 134 G N 1.312 110.148 108.800 0.060 0.000 2.606 134 G HA2 0.683 4.643 3.960 -0.000 0.000 0.262 134 G HA3 0.683 4.643 3.960 -0.000 0.000 0.262 134 G C 1.099 176.037 174.900 0.063 0.000 1.394 134 G CA -0.422 44.712 45.100 0.056 0.000 1.044 134 G HN 1.140 nan 8.290 nan 0.000 0.553 135 A N -1.049 121.802 122.820 0.051 0.000 2.070 135 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 135 A C 2.291 179.912 177.584 0.061 0.000 1.159 135 A CA 0.883 52.948 52.037 0.047 0.000 0.656 135 A CB -0.441 18.579 19.000 0.033 0.000 0.800 135 A HN 0.426 nan 8.150 nan 0.000 0.453 136 L N -0.990 120.281 121.223 0.080 0.000 2.353 136 L HA -0.123 4.217 4.340 -0.000 0.000 0.220 136 L C 2.551 179.519 176.870 0.163 0.000 1.133 136 L CA 1.296 56.196 54.840 0.100 0.000 0.798 136 L CB -0.622 41.485 42.059 0.080 0.000 0.922 136 L HN 0.339 nan 8.230 nan 0.000 0.445 137 T N -0.798 113.853 114.554 0.161 0.000 2.881 137 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 137 T C 1.582 176.326 174.700 0.074 0.000 1.068 137 T CA 1.116 63.286 62.100 0.117 0.000 1.131 137 T CB -0.021 68.847 68.868 -0.000 0.000 0.871 137 T HN 0.239 nan 8.240 nan 0.000 0.479 138 E N 1.020 121.258 120.200 0.065 0.000 2.481 138 E HA 0.179 4.529 4.350 -0.000 0.000 0.198 138 E C 0.620 177.251 176.600 0.052 0.000 1.027 138 E CA -0.083 56.344 56.400 0.047 0.000 0.900 138 E CB 0.306 30.025 29.700 0.032 0.000 0.993 138 E HN 0.264 nan 8.360 nan 0.000 0.482 139 S N 1.937 117.678 115.700 0.069 0.000 2.533 139 S HA 0.068 4.538 4.470 -0.000 0.000 0.282 139 S C -1.663 172.971 174.600 0.056 0.000 1.304 139 S CA -1.218 57.016 58.200 0.057 0.000 1.063 139 S CB 1.097 64.334 63.200 0.061 0.000 0.881 139 S HN -0.175 nan 8.310 nan 0.000 0.493 140 P HA -0.127 nan 4.420 nan 0.000 0.216 140 P C 1.507 178.826 177.300 0.031 0.000 1.153 140 P CA 0.888 64.007 63.100 0.031 0.000 0.858 140 P CB -0.014 31.698 31.700 0.019 0.000 0.789 141 V N -0.609 119.319 119.914 0.024 0.000 2.287 141 V HA -0.212 3.907 4.120 -0.000 0.000 0.248 141 V C 2.424 178.531 176.094 0.021 0.000 1.053 141 V CA 1.910 64.216 62.300 0.010 0.000 1.027 141 V CB -1.426 30.397 31.823 0.000 0.000 0.646 141 V HN -0.024 nan 8.190 nan 0.000 0.447 142 V N -0.192 119.767 119.914 0.074 0.000 2.358 142 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 142 V C 2.604 178.835 176.094 0.229 0.000 1.047 142 V CA 1.983 64.385 62.300 0.170 0.000 1.035 142 V CB -0.824 31.159 31.823 0.267 0.000 0.658 142 V HN 0.433 nan 8.190 nan 0.000 0.452 143 R N 0.024 120.622 120.500 0.164 0.000 2.091 143 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 143 R C 2.399 178.753 176.300 0.089 0.000 1.136 143 R CA 1.846 58.031 56.100 0.142 0.000 0.959 143 R CB -0.331 30.017 30.300 0.080 0.000 0.856 143 R HN 0.526 nan 8.270 nan 0.000 0.437 144 E N 0.923 121.145 120.200 0.036 0.000 2.077 144 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 144 E C 1.770 178.327 176.600 -0.072 0.000 0.989 144 E CA 1.635 58.031 56.400 -0.006 0.000 0.800 144 E CB -0.192 29.500 29.700 -0.013 0.000 0.746 144 E HN 0.328 nan 8.360 nan 0.000 0.452 145 A N -0.545 122.183 122.820 -0.154 0.000 1.978 145 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 145 A C 1.436 178.635 177.584 -0.642 0.000 1.170 145 A CA 1.344 53.142 52.037 -0.399 0.000 0.636 145 A CB -0.609 18.067 19.000 -0.540 0.000 0.810 145 A HN 0.346 nan 8.150 nan 0.000 0.448 146 F N -0.429 119.377 119.950 -0.239 0.000 2.684 146 F HA 0.408 4.935 4.527 -0.000 0.000 0.298 146 F C 1.533 177.225 175.800 -0.180 0.000 1.120 146 F CA -0.055 57.638 58.000 -0.511 0.000 1.332 146 F CB -0.129 38.428 39.000 -0.738 0.000 0.986 146 F HN 0.258 nan 8.300 nan 0.000 0.524 147 G N 0.932 109.760 108.800 0.046 0.000 2.371 147 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.299 147 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.299 147 G C -0.109 174.867 174.900 0.127 0.000 1.014 147 G CA -0.140 45.025 45.100 0.108 0.000 1.097 147 G HN 0.384 nan 8.290 nan 0.000 0.512 148 C N 0.727 120.084 119.300 0.094 0.000 2.415 148 C HA 0.559 5.019 4.460 -0.000 0.000 0.369 148 C C 1.425 176.444 174.990 0.049 0.000 1.279 148 C CA -0.775 58.289 59.018 0.076 0.000 1.886 148 C CB 0.040 27.817 27.740 0.062 0.000 2.468 148 C HN 0.701 nan 8.230 nan 0.000 0.553 149 R N 1.735 122.259 120.500 0.039 0.000 2.517 149 R HA 0.161 4.501 4.340 -0.000 0.000 0.250 149 R C 1.352 177.657 176.300 0.009 0.000 1.213 149 R CA -0.697 55.416 56.100 0.022 0.000 1.146 149 R CB 0.511 30.821 30.300 0.016 0.000 1.279 149 R HN 0.634 nan 8.270 nan 0.000 0.597 150 E N 1.107 121.308 120.200 0.002 0.000 2.058 150 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 150 E C 1.795 178.387 176.600 -0.014 0.000 0.997 150 E CA 1.615 58.012 56.400 -0.004 0.000 0.801 150 E CB -0.037 29.660 29.700 -0.006 0.000 0.746 150 E HN 0.501 nan 8.360 nan 0.000 0.450 151 Q N 0.791 120.578 119.800 -0.022 0.000 2.187 151 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 151 Q C -0.173 175.797 176.000 -0.050 0.000 0.957 151 Q CA 0.358 56.138 55.803 -0.039 0.000 0.857 151 Q CB 0.229 28.939 28.738 -0.046 0.000 0.929 151 Q HN 0.073 nan 8.270 nan 0.000 0.453 152 D N 1.832 122.212 120.400 -0.033 0.000 2.419 152 D HA 0.062 4.702 4.640 -0.000 0.000 0.236 152 D C -0.464 175.811 176.300 -0.041 0.000 1.165 152 D CA 0.852 54.831 54.000 -0.034 0.000 0.882 152 D CB 0.717 41.522 40.800 0.010 0.000 1.201 152 D HN 0.083 nan 8.370 nan 0.000 0.443 153 K N 1.380 121.742 120.400 -0.064 0.000 2.565 153 K HA 0.348 4.668 4.320 -0.000 0.000 0.251 153 K C -1.134 175.416 176.600 -0.084 0.000 0.956 153 K CA -0.574 55.673 56.287 -0.066 0.000 0.809 153 K CB 1.104 33.554 32.500 -0.082 0.000 1.267 153 K HN 0.314 nan 8.250 nan 0.000 0.438 154 I N 5.344 125.862 120.570 -0.087 0.000 2.452 154 I HA 0.005 4.174 4.170 -0.000 0.000 0.287 154 I C 1.258 177.283 176.117 -0.154 0.000 1.079 154 I CA -0.366 60.833 61.300 -0.170 0.000 1.387 154 I CB 1.348 39.214 38.000 -0.223 0.000 1.404 154 I HN 0.519 nan 8.210 nan 0.000 0.522 155 V N 5.884 125.740 119.914 -0.096 0.000 2.407 155 V HA 0.182 4.302 4.120 -0.000 0.000 0.245 155 V C 1.088 177.233 176.094 0.085 0.000 1.041 155 V CA 1.319 63.666 62.300 0.079 0.000 1.040 155 V CB -0.662 31.326 31.823 0.275 0.000 0.671 155 V HN 1.029 nan 8.190 nan 0.000 0.455 156 G N -1.105 107.535 108.800 -0.267 0.000 2.317 156 G HA2 0.406 4.366 3.960 -0.000 0.000 0.293 156 G HA3 0.406 4.366 3.960 -0.000 0.000 0.293 156 G C -2.032 172.062 174.900 -1.344 0.000 1.287 156 G CA -0.786 43.725 45.100 -0.981 0.000 0.850 156 G HN -0.033 nan 8.290 nan 0.000 0.515 157 F N -0.246 119.167 119.950 -0.896 0.000 2.518 157 F HA 0.663 5.190 4.527 -0.000 0.000 0.323 157 F C -0.169 175.403 175.800 -0.381 0.000 1.129 157 F CA -0.856 56.864 58.000 -0.466 0.000 0.920 157 F CB 2.215 41.081 39.000 -0.223 0.000 1.160 157 F HN 0.389 nan 8.300 nan 0.000 0.440 158 L N 4.838 126.133 121.223 0.120 0.000 2.262 158 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 158 L C -1.297 175.656 176.870 0.138 0.000 1.035 158 L CA -0.541 54.488 54.840 0.315 0.000 0.820 158 L CB -0.001 42.309 42.059 0.419 0.000 1.204 158 L HN 0.471 nan 8.230 nan 0.000 0.424 159 Y N 5.642 126.018 120.300 0.126 0.000 2.335 159 Y HA 0.512 5.062 4.550 -0.000 0.000 0.331 159 Y C -0.079 175.872 175.900 0.084 0.000 1.094 159 Y CA 0.017 58.169 58.100 0.088 0.000 1.253 159 Y CB 0.892 39.397 38.460 0.075 0.000 1.203 159 Y HN 0.461 nan 8.280 nan 0.000 0.508 160 L N 2.537 123.849 121.223 0.149 0.000 2.371 160 L HA 0.938 5.278 4.340 -0.000 0.000 0.262 160 L C 0.198 177.136 176.870 0.113 0.000 1.006 160 L CA -0.688 54.216 54.840 0.107 0.000 0.818 160 L CB 2.476 44.537 42.059 0.003 0.000 1.354 160 L HN 0.816 nan 8.230 nan 0.000 0.415 161 G N -0.072 108.825 108.800 0.162 0.000 2.325 161 G HA2 0.274 4.234 3.960 -0.000 0.000 0.295 161 G HA3 0.274 4.234 3.960 -0.000 0.000 0.295 161 G C -1.588 173.504 174.900 0.320 0.000 1.274 161 G CA -0.556 44.670 45.100 0.210 0.000 0.857 161 G HN 0.323 nan 8.290 nan 0.000 0.499 162 T N 3.020 117.723 114.554 0.248 0.000 2.767 162 T HA 0.588 4.938 4.350 -0.000 0.000 0.288 162 T C -2.386 172.368 174.700 0.090 0.000 0.963 162 T CA -0.558 61.632 62.100 0.149 0.000 1.019 162 T CB 1.583 70.498 68.868 0.079 0.000 0.923 162 T HN 0.272 nan 8.240 nan 0.000 0.468 163 P HA 0.116 nan 4.420 nan 0.000 0.267 163 P C -0.511 176.808 177.300 0.030 0.000 1.200 163 P CA -0.163 62.965 63.100 0.047 0.000 0.772 163 P CB 0.418 32.137 31.700 0.032 0.000 0.855 164 Q N 2.603 122.423 119.800 0.032 0.000 2.508 164 Q HA 0.351 4.690 4.340 -0.000 0.000 0.247 164 Q C -0.220 175.791 176.000 0.018 0.000 1.047 164 Q CA -0.482 55.336 55.803 0.024 0.000 0.783 164 Q CB 0.200 28.955 28.738 0.029 0.000 1.172 164 Q HN 0.375 nan 8.270 nan 0.000 0.515 174 P HA 0.312 nan 4.420 nan 0.000 0.262 174 P C -1.002 176.346 177.300 0.081 0.000 1.182 174 P CA 0.255 63.393 63.100 0.063 0.000 0.761 174 P CB 0.310 32.037 31.700 0.046 0.000 0.795 175 D N 2.750 123.221 120.400 0.119 0.000 2.461 175 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 175 D C -1.502 174.920 176.300 0.204 0.000 1.094 175 D CA -1.857 52.214 54.000 0.119 0.000 0.868 175 D CB 1.006 41.852 40.800 0.077 0.000 1.062 175 D HN 0.157 nan 8.370 nan 0.000 0.530 176 P HA -0.081 nan 4.420 nan 0.000 0.225 176 P C 1.159 178.580 177.300 0.202 0.000 1.156 176 P CA 0.500 63.764 63.100 0.273 0.000 0.787 176 P CB 0.364 32.152 31.700 0.147 0.000 0.802 177 T N 1.737 116.348 114.554 0.095 0.000 2.620 177 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 177 T C -0.647 174.016 174.700 -0.062 0.000 1.044 177 T CA 2.345 64.467 62.100 0.037 0.000 1.161 177 T CB -2.063 66.820 68.868 0.024 0.000 0.862 177 T HN 0.285 nan 8.240 nan 0.000 0.438 178 P HA 0.042 nan 4.420 nan 0.000 0.231 178 P C 0.260 177.146 177.300 -0.689 0.000 1.158 178 P CA 0.809 63.602 63.100 -0.513 0.000 0.763 178 P CB -0.194 31.055 31.700 -0.751 0.000 0.805 179 F N -2.360 117.594 119.950 0.006 0.000 2.764 179 F HA 0.207 4.734 4.527 -0.000 0.000 0.310 179 F C 0.324 176.108 175.800 -0.026 0.000 1.124 179 F CA -0.393 57.602 58.000 -0.008 0.000 1.252 179 F CB 0.276 39.270 39.000 -0.010 0.000 1.010 179 F HN -0.381 nan 8.300 nan 0.000 0.518 180 V N 0.067 120.024 119.914 0.072 0.000 2.540 180 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 180 V C -0.093 175.979 176.094 -0.038 0.000 1.035 180 V CA -0.427 61.867 62.300 -0.011 0.000 0.873 180 V CB 2.031 33.838 31.823 -0.027 0.000 0.992 180 V HN 0.125 nan 8.190 nan 0.000 0.428 181 T N 3.661 118.139 114.554 -0.127 0.000 2.893 181 T HA 0.612 4.962 4.350 -0.000 0.000 0.293 181 T C -1.294 173.279 174.700 -0.213 0.000 1.027 181 T CA -0.415 61.646 62.100 -0.065 0.000 0.988 181 T CB 1.322 70.188 68.868 -0.005 0.000 1.043 181 T HN 0.402 nan 8.240 nan 0.000 0.461 182 Y N 1.015 121.273 120.300 -0.070 0.000 2.328 182 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 182 Y C 0.131 176.010 175.900 -0.034 0.000 1.008 182 Y CA -1.084 57.003 58.100 -0.022 0.000 1.129 182 Y CB 0.777 39.260 38.460 0.038 0.000 1.185 182 Y HN 0.614 nan 8.280 nan 0.000 0.476 183 F N 4.385 124.373 119.950 0.063 0.000 2.678 183 F HA 0.099 4.626 4.527 0.000 0.000 0.358 183 F C 1.380 177.306 175.800 0.210 0.000 1.256 183 F CA 0.007 58.053 58.000 0.077 0.000 1.278 183 F CB -0.818 38.215 39.000 0.055 0.000 1.681 183 F HN 0.722 nan 8.300 nan 0.000 0.661 184 H N 0.757 119.883 119.070 0.093 0.000 2.353 184 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 184 H C 0.849 176.228 175.328 0.085 0.000 1.103 184 H CA 1.300 57.394 56.048 0.075 0.000 1.293 184 H CB -0.052 29.726 29.762 0.026 0.000 1.372 184 H HN 0.645 nan 8.280 nan 0.000 0.501 185 H N 0.000 119.029 119.070 -0.068 0.000 2.539 185 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 185 H CA 0.000 55.982 56.048 -0.110 0.000 1.023 185 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 185 H HN 0.000 nan 8.280 nan 0.000 0.496