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 1dwk_1_E DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 Q N 4.657 124.463 119.800 0.009 0.000 2.372 3 Q HA 0.682 5.022 4.340 -0.001 0.000 0.273 3 Q C -1.270 174.734 176.000 0.007 0.000 1.078 3 Q CA -0.786 55.021 55.803 0.007 0.000 0.806 3 Q CB 2.381 31.123 28.738 0.007 0.000 1.332 3 Q HN 0.701 nan 8.270 nan 0.000 0.435 4 S N 0.864 116.566 115.700 0.004 0.000 2.569 4 S HA 0.606 5.076 4.470 -0.001 0.000 0.280 4 S C -0.559 174.042 174.600 0.000 0.000 1.111 4 S CA -0.902 57.300 58.200 0.003 0.000 0.887 4 S CB 2.358 65.559 63.200 0.003 0.000 1.095 4 S HN 0.364 nan 8.310 nan 0.000 0.476 5 Q N 0.886 120.685 119.800 -0.002 0.000 2.214 5 Q HA 0.506 4.845 4.340 -0.001 0.000 0.251 5 Q C 0.643 176.640 176.000 -0.005 0.000 0.936 5 Q CA -0.479 55.321 55.803 -0.004 0.000 0.894 5 Q CB 1.682 30.416 28.738 -0.006 0.000 1.252 5 Q HN 0.928 nan 8.270 nan 0.000 0.448 6 I N -2.360 118.207 120.570 -0.005 0.000 4.526 6 I HA 0.337 4.506 4.170 -0.001 0.000 0.330 6 I C 0.116 176.230 176.117 -0.006 0.000 1.323 6 I CA -0.262 61.034 61.300 -0.006 0.000 1.218 6 I CB 0.681 38.678 38.000 -0.004 0.000 1.233 6 I HN 0.243 nan 8.210 nan 0.000 0.430 7 N N 2.320 121.016 118.700 -0.007 0.000 2.442 7 N HA 0.274 5.013 4.740 -0.001 0.000 0.274 7 N C 0.883 176.388 175.510 -0.008 0.000 1.002 7 N CA -0.821 52.225 53.050 -0.007 0.000 0.910 7 N CB 1.477 39.960 38.487 -0.006 0.000 1.244 7 N HN 0.291 nan 8.380 nan 0.000 0.492 8 R N 2.712 123.206 120.500 -0.010 0.000 2.241 8 R HA -0.005 4.335 4.340 -0.001 0.000 0.224 8 R C 0.144 176.438 176.300 -0.011 0.000 1.101 8 R CA 0.817 56.909 56.100 -0.013 0.000 0.995 8 R CB -0.237 30.054 30.300 -0.015 0.000 0.870 8 R HN 0.364 nan 8.270 nan 0.000 0.463 9 N N 1.195 119.890 118.700 -0.008 0.000 2.309 9 N HA -0.058 4.681 4.740 -0.001 0.000 0.182 9 N C 1.637 177.144 175.510 -0.005 0.000 1.018 9 N CA 0.834 53.880 53.050 -0.007 0.000 0.876 9 N CB -0.049 38.435 38.487 -0.005 0.000 0.972 9 N HN 0.224 nan 8.380 nan 0.000 0.434 10 I N 1.115 121.682 120.570 -0.005 0.000 2.163 10 I HA -0.202 3.967 4.170 -0.001 0.000 0.243 10 I C 2.129 178.243 176.117 -0.005 0.000 1.085 10 I CA 1.195 62.492 61.300 -0.004 0.000 1.347 10 I CB -0.637 37.361 38.000 -0.004 0.000 1.044 10 I HN 0.107 nan 8.210 nan 0.000 0.408 11 R N 0.376 120.871 120.500 -0.008 0.000 2.119 11 R HA 0.055 4.394 4.340 -0.001 0.000 0.222 11 R C 2.279 178.573 176.300 -0.009 0.000 1.088 11 R CA 0.602 56.696 56.100 -0.010 0.000 0.984 11 R CB -0.488 29.802 30.300 -0.016 0.000 0.884 11 R HN 0.391 nan 8.270 nan 0.000 0.447 12 L N 0.668 121.885 121.223 -0.009 0.000 2.141 12 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 12 L C 1.632 178.502 176.870 -0.001 0.000 1.094 12 L CA 1.074 55.910 54.840 -0.007 0.000 0.763 12 L CB -0.404 41.650 42.059 -0.008 0.000 0.908 12 L HN 0.031 nan 8.230 nan 0.000 0.437 13 D N 0.151 120.551 120.400 -0.001 0.000 2.117 13 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 13 D C 2.053 178.355 176.300 0.004 0.000 0.987 13 D CA 0.992 54.993 54.000 0.002 0.000 0.829 13 D CB -0.107 40.694 40.800 0.000 0.000 0.961 13 D HN 0.131 nan 8.370 nan 0.000 0.460 14 L N 0.953 122.178 121.223 0.002 0.000 2.046 14 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 14 L C 2.088 178.964 176.870 0.010 0.000 1.077 14 L CA 1.699 56.541 54.840 0.005 0.000 0.747 14 L CB -0.827 41.233 42.059 0.003 0.000 0.896 14 L HN -0.026 nan 8.230 nan 0.000 0.432 15 A N -0.559 122.267 122.820 0.010 0.000 1.917 15 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 15 A C 2.003 179.604 177.584 0.029 0.000 1.182 15 A CA 2.086 54.136 52.037 0.022 0.000 0.633 15 A CB -0.921 18.088 19.000 0.015 0.000 0.819 15 A HN 0.570 nan 8.150 nan 0.000 0.448 16 D N -0.035 120.377 120.400 0.020 0.000 2.117 16 D HA -0.049 4.590 4.640 -0.001 0.000 0.197 16 D C 2.216 178.525 176.300 0.015 0.000 0.987 16 D CA 1.528 55.539 54.000 0.019 0.000 0.829 16 D CB -0.472 40.335 40.800 0.013 0.000 0.961 16 D HN 0.454 nan 8.370 nan 0.000 0.460 17 A N 0.724 123.551 122.820 0.011 0.000 1.930 17 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 17 A C 2.374 179.963 177.584 0.007 0.000 1.175 17 A CA 0.668 52.709 52.037 0.007 0.000 0.627 17 A CB -0.617 18.386 19.000 0.005 0.000 0.815 17 A HN 0.163 nan 8.150 nan 0.000 0.443 18 I N -0.295 120.283 120.570 0.014 0.000 2.179 18 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 18 I C 2.310 178.432 176.117 0.008 0.000 1.088 18 I CA 1.177 62.487 61.300 0.016 0.000 1.357 18 I CB -0.282 37.739 38.000 0.034 0.000 1.051 18 I HN 0.295 nan 8.210 nan 0.000 0.409 19 L N -0.261 120.977 121.223 0.024 0.000 2.141 19 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 19 L C 2.496 179.360 176.870 -0.011 0.000 1.094 19 L CA 0.760 55.609 54.840 0.015 0.000 0.763 19 L CB -0.410 41.680 42.059 0.052 0.000 0.908 19 L HN 0.293 nan 8.230 nan 0.000 0.437 20 L N -0.812 120.408 121.223 -0.004 0.000 2.109 20 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 20 L C 2.739 179.597 176.870 -0.020 0.000 1.086 20 L CA 1.728 56.562 54.840 -0.010 0.000 0.760 20 L CB -0.459 41.598 42.059 -0.004 0.000 0.910 20 L HN 0.147 nan 8.230 nan 0.000 0.437 21 S N -0.697 114.991 115.700 -0.020 0.000 2.368 21 S HA -0.279 4.190 4.470 -0.001 0.000 0.225 21 S C 2.225 176.799 174.600 -0.043 0.000 1.030 21 S CA 1.776 59.961 58.200 -0.025 0.000 0.999 21 S CB -0.322 62.866 63.200 -0.019 0.000 0.844 21 S HN 0.516 nan 8.310 nan 0.000 0.459 22 K N 0.511 120.873 120.400 -0.064 0.000 2.032 22 K HA -0.053 4.266 4.320 -0.001 0.000 0.209 22 K C 2.174 178.713 176.600 -0.103 0.000 1.048 22 K CA 1.323 57.544 56.287 -0.111 0.000 0.927 22 K CB -0.565 31.824 32.500 -0.185 0.000 0.712 22 K HN 0.410 nan 8.250 nan 0.000 0.441 23 A N 1.253 124.025 122.820 -0.079 0.000 1.898 23 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 23 A C 1.893 179.451 177.584 -0.044 0.000 1.181 23 A CA 1.589 53.590 52.037 -0.061 0.000 0.620 23 A CB -0.338 18.639 19.000 -0.039 0.000 0.819 23 A HN 0.319 nan 8.150 nan 0.000 0.442 24 K N -0.175 120.204 120.400 -0.036 0.000 2.147 24 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 24 K C 1.610 178.192 176.600 -0.031 0.000 1.049 24 K CA 1.617 57.887 56.287 -0.027 0.000 0.936 24 K CB -0.115 32.372 32.500 -0.022 0.000 0.722 24 K HN 0.404 nan 8.250 nan 0.000 0.446 25 K N 0.437 120.814 120.400 -0.039 0.000 2.444 25 K HA -0.049 4.270 4.320 -0.001 0.000 0.193 25 K C -0.124 176.448 176.600 -0.045 0.000 1.024 25 K CA 0.298 56.562 56.287 -0.039 0.000 1.077 25 K CB 0.259 32.733 32.500 -0.042 0.000 0.833 25 K HN 0.025 nan 8.250 nan 0.000 0.517 26 D N 0.954 121.322 120.400 -0.053 0.000 2.772 26 D HA -0.183 4.456 4.640 -0.001 0.000 0.233 26 D C -0.933 175.324 176.300 -0.071 0.000 1.143 26 D CA 0.536 54.503 54.000 -0.056 0.000 0.700 26 D CB -1.094 39.684 40.800 -0.037 0.000 1.076 26 D HN 0.148 nan 8.370 nan 0.000 0.430 27 L N 0.229 121.391 121.223 -0.101 0.000 2.418 27 L HA 0.362 4.701 4.340 -0.001 0.000 0.265 27 L C 1.146 177.904 176.870 -0.187 0.000 1.143 27 L CA -0.196 54.571 54.840 -0.123 0.000 0.809 27 L CB 1.248 43.228 42.059 -0.132 0.000 1.124 27 L HN 0.213 nan 8.230 nan 0.000 0.456 28 S N 0.438 116.047 115.700 -0.151 0.000 2.617 28 S HA 0.359 4.828 4.470 -0.001 0.000 0.283 28 S C 0.769 175.258 174.600 -0.184 0.000 1.189 28 S CA -0.659 57.446 58.200 -0.158 0.000 1.036 28 S CB 0.885 64.066 63.200 -0.033 0.000 1.014 28 S HN 0.395 nan 8.310 nan 0.000 0.522 29 F N 1.164 121.118 119.950 0.006 0.000 2.171 29 F HA 0.031 4.557 4.527 -0.002 0.000 0.300 29 F C 2.770 178.575 175.800 0.009 0.000 1.090 29 F CA 1.383 59.386 58.000 0.005 0.000 1.293 29 F CB -1.064 37.938 39.000 0.003 0.000 1.013 29 F HN 0.788 nan 8.300 nan 0.000 0.486 30 A N 0.537 123.461 122.820 0.172 0.000 1.902 30 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 30 A C 2.219 179.842 177.584 0.066 0.000 1.181 30 A CA 1.815 53.915 52.037 0.104 0.000 0.623 30 A CB -0.922 18.124 19.000 0.077 0.000 0.818 30 A HN 0.558 nan 8.150 nan 0.000 0.443 31 E N -0.118 120.105 120.200 0.038 0.000 2.106 31 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 31 E C 1.854 178.468 176.600 0.024 0.000 0.984 31 E CA 1.316 57.727 56.400 0.019 0.000 0.806 31 E CB -0.484 29.214 29.700 -0.004 0.000 0.750 31 E HN 0.605 nan 8.360 nan 0.000 0.458 32 I N 1.684 122.271 120.570 0.028 0.000 2.286 32 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 32 I C 2.640 178.796 176.117 0.065 0.000 1.115 32 I CA 1.255 62.579 61.300 0.040 0.000 1.392 32 I CB -0.223 37.806 38.000 0.048 0.000 1.065 32 I HN 0.246 nan 8.210 nan 0.000 0.418 33 A N -0.454 122.418 122.820 0.087 0.000 2.016 33 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 33 A C 0.961 178.580 177.584 0.059 0.000 1.162 33 A CA 0.288 52.376 52.037 0.084 0.000 0.662 33 A CB -0.577 18.482 19.000 0.098 0.000 0.812 33 A HN 0.395 nan 8.150 nan 0.000 0.450 34 D N -0.903 119.526 120.400 0.048 0.000 2.658 34 D HA 0.285 4.925 4.640 -0.001 0.000 0.230 34 D C 1.324 177.641 176.300 0.029 0.000 1.118 34 D CA 1.929 55.949 54.000 0.033 0.000 0.848 34 D CB 0.007 40.822 40.800 0.026 0.000 1.160 34 D HN 0.628 nan 8.370 nan 0.000 0.497 35 G N 2.534 111.348 108.800 0.024 0.000 2.176 35 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.253 35 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.253 35 G C 1.245 176.158 174.900 0.022 0.000 0.979 35 G CA 0.527 45.638 45.100 0.019 0.000 0.641 35 G HN 0.590 nan 8.290 nan 0.000 0.530 36 T N 0.040 114.612 114.554 0.031 0.000 3.067 36 T HA 0.391 4.740 4.350 -0.001 0.000 0.257 36 T C 2.149 176.864 174.700 0.025 0.000 1.105 36 T CA 2.038 64.160 62.100 0.036 0.000 1.104 36 T CB -0.388 68.514 68.868 0.057 0.000 0.925 36 T HN 2.015 nan 8.240 nan 0.000 0.498 37 G N 1.203 110.013 108.800 0.017 0.000 2.162 37 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 37 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 37 G C -0.019 174.876 174.900 -0.008 0.000 0.976 37 G CA 0.252 45.353 45.100 0.001 0.000 0.655 37 G HN 0.523 nan 8.290 nan 0.000 0.533 38 L N -0.194 121.039 121.223 0.017 0.000 2.354 38 L HA 0.808 5.147 4.340 -0.001 0.000 0.269 38 L C 0.846 177.753 176.870 0.061 0.000 1.005 38 L CA -0.871 53.982 54.840 0.021 0.000 0.819 38 L CB 1.969 44.077 42.059 0.081 0.000 1.311 38 L HN 0.244 nan 8.230 nan 0.000 0.423 39 A N 0.962 123.817 122.820 0.057 0.000 2.483 39 A HA 0.127 4.446 4.320 -0.001 0.000 0.238 39 A C 1.173 178.820 177.584 0.104 0.000 1.070 39 A CA -0.017 52.059 52.037 0.066 0.000 0.770 39 A CB 0.169 19.198 19.000 0.048 0.000 1.008 39 A HN 0.971 nan 8.150 nan 0.000 0.497 40 E N 2.118 122.359 120.200 0.068 0.000 2.153 40 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 40 E C 1.667 178.286 176.600 0.031 0.000 0.988 40 E CA 1.354 57.793 56.400 0.065 0.000 0.811 40 E CB -0.307 29.430 29.700 0.061 0.000 0.746 40 E HN 0.659 nan 8.360 nan 0.000 0.466 41 A N 0.915 123.751 122.820 0.027 0.000 1.930 41 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 41 A C 1.958 179.547 177.584 0.009 0.000 1.175 41 A CA 1.095 53.124 52.037 -0.013 0.000 0.627 41 A CB -0.757 18.239 19.000 -0.008 0.000 0.815 41 A HN 0.418 nan 8.150 nan 0.000 0.443 42 F N 0.516 120.444 119.950 -0.037 0.000 2.128 42 F HA -0.105 4.422 4.527 -0.001 0.000 0.295 42 F C 2.227 178.017 175.800 -0.017 0.000 1.100 42 F CA 1.852 59.838 58.000 -0.023 0.000 1.260 42 F CB -0.168 38.823 39.000 -0.016 0.000 1.009 42 F HN 0.022 nan 8.300 nan 0.000 0.476 43 V N -0.254 119.720 119.914 0.100 0.000 2.343 43 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 43 V C 2.300 178.360 176.094 -0.057 0.000 1.051 43 V CA 2.385 64.706 62.300 0.035 0.000 1.036 43 V CB -1.192 30.702 31.823 0.118 0.000 0.654 43 V HN 0.410 nan 8.190 nan 0.000 0.451 44 T N 0.420 114.928 114.554 -0.076 0.000 2.746 44 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 44 T C 2.080 176.646 174.700 -0.222 0.000 1.039 44 T CA 1.591 63.581 62.100 -0.184 0.000 1.142 44 T CB -0.419 68.207 68.868 -0.403 0.000 0.866 44 T HN 0.572 nan 8.240 nan 0.000 0.444 45 A N 1.454 124.128 122.820 -0.243 0.000 1.902 45 A HA 0.126 4.445 4.320 -0.001 0.000 0.217 45 A C 2.641 180.072 177.584 -0.254 0.000 1.181 45 A CA 1.862 53.749 52.037 -0.250 0.000 0.623 45 A CB -1.090 17.751 19.000 -0.265 0.000 0.818 45 A HN 0.508 nan 8.150 nan 0.000 0.443 46 A N -0.095 122.531 122.820 -0.323 0.000 1.902 46 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 46 A C 2.131 179.648 177.584 -0.111 0.000 1.181 46 A CA 1.479 53.374 52.037 -0.237 0.000 0.623 46 A CB -0.653 18.199 19.000 -0.246 0.000 0.818 46 A HN 0.490 nan 8.150 nan 0.000 0.443 47 L N -0.755 120.431 121.223 -0.062 0.000 2.127 47 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 47 L C 1.793 178.661 176.870 -0.003 0.000 1.089 47 L CA 0.886 55.731 54.840 0.008 0.000 0.757 47 L CB -0.498 41.623 42.059 0.103 0.000 0.899 47 L HN 0.345 nan 8.230 nan 0.000 0.434 48 L N -0.338 120.858 121.223 -0.045 0.000 2.629 48 L HA 0.213 4.552 4.340 -0.001 0.000 0.230 48 L C 1.274 178.110 176.870 -0.057 0.000 1.151 48 L CA 0.428 55.240 54.840 -0.047 0.000 0.924 48 L CB -0.277 41.731 42.059 -0.085 0.000 1.137 48 L HN 0.473 nan 8.230 nan 0.000 0.457 49 G N -0.145 108.616 108.800 -0.064 0.000 2.141 49 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.231 49 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.231 49 G C 0.673 175.528 174.900 -0.074 0.000 0.984 49 G CA -0.090 44.975 45.100 -0.057 0.000 0.660 49 G HN 0.348 nan 8.290 nan 0.000 0.525 50 Q N -0.795 118.940 119.800 -0.109 0.000 2.189 50 Q HA 0.276 4.615 4.340 -0.001 0.000 0.223 50 Q C 0.739 176.651 176.000 -0.147 0.000 0.828 50 Q CA 0.603 56.339 55.803 -0.111 0.000 0.967 50 Q CB 0.918 29.589 28.738 -0.111 0.000 1.139 50 Q HN 0.644 nan 8.270 nan 0.000 0.497 51 Q N -0.537 119.139 119.800 -0.208 0.000 2.565 51 Q HA 0.734 5.073 4.340 -0.001 0.000 0.294 51 Q C -1.317 174.584 176.000 -0.164 0.000 1.005 51 Q CA -0.670 54.974 55.803 -0.265 0.000 0.771 51 Q CB 2.079 30.356 28.738 -0.769 0.000 1.486 51 Q HN 0.055 nan 8.270 nan 0.000 0.422 52 A N 1.211 124.002 122.820 -0.048 0.000 2.317 52 A HA 0.735 5.055 4.320 -0.001 0.000 0.327 52 A C -0.654 176.998 177.584 0.113 0.000 1.178 52 A CA -0.527 51.526 52.037 0.026 0.000 0.817 52 A CB 0.559 19.596 19.000 0.061 0.000 1.189 52 A HN 0.555 nan 8.150 nan 0.000 0.489 53 L N 3.042 124.316 121.223 0.084 0.000 2.334 53 L HA 0.362 4.701 4.340 -0.001 0.000 0.277 53 L C -1.994 174.943 176.870 0.111 0.000 1.075 53 L CA -1.939 52.988 54.840 0.144 0.000 0.804 53 L CB 1.372 43.484 42.059 0.090 0.000 1.174 53 L HN 0.478 nan 8.230 nan 0.000 0.438 54 P HA 0.009 nan 4.420 nan 0.000 0.269 54 P C 0.166 177.496 177.300 0.050 0.000 1.217 54 P CA -0.140 62.999 63.100 0.064 0.000 0.783 54 P CB 0.717 32.445 31.700 0.046 0.000 0.898 55 A N 1.942 124.783 122.820 0.035 0.000 1.908 55 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 55 A C 1.719 179.319 177.584 0.026 0.000 1.181 55 A CA 2.057 54.111 52.037 0.027 0.000 0.627 55 A CB -1.257 17.755 19.000 0.020 0.000 0.818 55 A HN 0.488 nan 8.150 nan 0.000 0.445 56 D N -0.277 120.138 120.400 0.024 0.000 2.144 56 D HA 0.033 4.672 4.640 -0.001 0.000 0.200 56 D C 2.225 178.542 176.300 0.028 0.000 0.978 56 D CA 1.364 55.377 54.000 0.022 0.000 0.833 56 D CB -0.371 40.439 40.800 0.016 0.000 0.961 56 D HN 0.423 nan 8.370 nan 0.000 0.470 57 A N 0.973 123.817 122.820 0.039 0.000 1.898 57 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 57 A C 2.300 179.913 177.584 0.048 0.000 1.181 57 A CA 2.033 54.100 52.037 0.051 0.000 0.620 57 A CB -0.729 18.318 19.000 0.078 0.000 0.819 57 A HN 0.217 nan 8.150 nan 0.000 0.442 58 A N -0.143 122.704 122.820 0.045 0.000 1.883 58 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 58 A C 2.261 179.862 177.584 0.027 0.000 1.186 58 A CA 1.657 53.716 52.037 0.036 0.000 0.624 58 A CB -0.494 18.525 19.000 0.032 0.000 0.822 58 A HN 0.539 nan 8.150 nan 0.000 0.444 59 R N -1.321 119.193 120.500 0.024 0.000 2.096 59 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 59 R C 2.124 178.434 176.300 0.018 0.000 1.127 59 R CA 1.343 57.453 56.100 0.018 0.000 0.968 59 R CB -0.486 29.824 30.300 0.015 0.000 0.861 59 R HN 0.504 nan 8.270 nan 0.000 0.440 60 L N 0.899 122.135 121.223 0.021 0.000 2.005 60 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 60 L C 2.279 179.162 176.870 0.021 0.000 1.072 60 L CA 1.644 56.496 54.840 0.021 0.000 0.744 60 L CB -0.566 41.507 42.059 0.024 0.000 0.895 60 L HN 0.076 nan 8.230 nan 0.000 0.433 61 V N -1.989 117.942 119.914 0.028 0.000 2.515 61 V HA -0.010 4.109 4.120 -0.001 0.000 0.250 61 V C 2.313 178.418 176.094 0.019 0.000 1.058 61 V CA 1.604 63.920 62.300 0.028 0.000 1.064 61 V CB -1.893 29.955 31.823 0.041 0.000 0.675 61 V HN 0.435 nan 8.190 nan 0.000 0.461 62 G N 0.050 108.860 108.800 0.018 0.000 2.418 62 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 62 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 62 G C 1.745 176.649 174.900 0.008 0.000 1.158 62 G CA 1.242 46.349 45.100 0.012 0.000 0.771 62 G HN 0.914 nan 8.290 nan 0.000 0.545 63 A N 0.909 123.734 122.820 0.008 0.000 1.902 63 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 63 A C 2.300 179.885 177.584 0.001 0.000 1.181 63 A CA 1.895 53.935 52.037 0.005 0.000 0.623 63 A CB -0.330 18.674 19.000 0.006 0.000 0.818 63 A HN 0.381 nan 8.150 nan 0.000 0.443 64 K N -0.747 119.654 120.400 0.002 0.000 2.211 64 K HA 0.050 4.369 4.320 -0.001 0.000 0.203 64 K C 1.135 177.729 176.600 -0.010 0.000 1.050 64 K CA 1.038 57.323 56.287 -0.004 0.000 0.945 64 K CB -0.190 32.308 32.500 -0.002 0.000 0.732 64 K HN 0.440 nan 8.250 nan 0.000 0.451 65 L N 0.267 121.486 121.223 -0.006 0.000 2.640 65 L HA 0.073 4.413 4.340 -0.001 0.000 0.230 65 L C -0.193 176.673 176.870 -0.008 0.000 1.123 65 L CA -0.170 54.663 54.840 -0.011 0.000 0.900 65 L CB 0.110 42.165 42.059 -0.007 0.000 1.146 65 L HN 0.156 nan 8.230 nan 0.000 0.484 66 D N 1.008 121.406 120.400 -0.005 0.000 2.723 66 D HA -0.201 4.438 4.640 -0.001 0.000 0.236 66 D C -0.248 176.052 176.300 -0.001 0.000 1.138 66 D CA 0.596 54.594 54.000 -0.003 0.000 0.676 66 D CB -0.926 39.870 40.800 -0.006 0.000 1.069 66 D HN 0.158 nan 8.370 nan 0.000 0.430 67 L N 0.539 121.762 121.223 0.001 0.000 2.418 67 L HA 0.347 4.687 4.340 -0.001 0.000 0.265 67 L C 1.276 178.148 176.870 0.003 0.000 1.143 67 L CA -0.759 54.082 54.840 0.003 0.000 0.809 67 L CB 0.645 42.708 42.059 0.006 0.000 1.124 67 L HN 0.162 nan 8.230 nan 0.000 0.456 68 D N 0.258 120.659 120.400 0.003 0.000 2.411 68 D HA 0.022 4.661 4.640 -0.001 0.000 0.251 68 D C 0.643 176.945 176.300 0.004 0.000 1.201 68 D CA -0.471 53.531 54.000 0.003 0.000 0.996 68 D CB 0.670 41.471 40.800 0.002 0.000 1.101 68 D HN 0.333 nan 8.370 nan 0.000 0.504 69 E N -0.206 119.997 120.200 0.004 0.000 2.110 69 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 69 E C 1.280 177.883 176.600 0.005 0.000 0.988 69 E CA 1.054 57.457 56.400 0.005 0.000 0.804 69 E CB -0.206 29.497 29.700 0.004 0.000 0.745 69 E HN 0.500 nan 8.360 nan 0.000 0.458 70 D N 0.112 120.514 120.400 0.004 0.000 2.144 70 D HA -0.052 4.587 4.640 -0.001 0.000 0.200 70 D C 1.991 178.293 176.300 0.004 0.000 0.978 70 D CA 0.795 54.797 54.000 0.004 0.000 0.833 70 D CB -0.152 40.650 40.800 0.003 0.000 0.961 70 D HN -0.011 nan 8.370 nan 0.000 0.470 71 S N 0.203 115.905 115.700 0.005 0.000 2.368 71 S HA -0.037 4.432 4.470 -0.001 0.000 0.224 71 S C 2.175 176.779 174.600 0.007 0.000 1.029 71 S CA 0.350 58.553 58.200 0.005 0.000 0.988 71 S CB -0.066 63.137 63.200 0.005 0.000 0.838 71 S HN 0.255 nan 8.310 nan 0.000 0.462 72 I N 1.114 121.689 120.570 0.008 0.000 2.264 72 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 72 I C 2.271 178.395 176.117 0.011 0.000 1.111 72 I CA 0.818 62.125 61.300 0.011 0.000 1.382 72 I CB -0.259 37.747 38.000 0.011 0.000 1.060 72 I HN 0.232 nan 8.210 nan 0.000 0.418 73 L N 0.523 121.751 121.223 0.009 0.000 2.056 73 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 73 L C 2.259 179.134 176.870 0.008 0.000 1.078 73 L CA 1.754 56.600 54.840 0.009 0.000 0.749 73 L CB -0.396 41.667 42.059 0.007 0.000 0.901 73 L HN 0.126 nan 8.230 nan 0.000 0.433 74 L N -1.255 119.972 121.223 0.006 0.000 2.083 74 L HA -0.228 4.111 4.340 -0.001 0.000 0.209 74 L C 2.435 179.307 176.870 0.003 0.000 1.083 74 L CA 1.061 55.903 54.840 0.003 0.000 0.752 74 L CB -0.493 41.567 42.059 0.002 0.000 0.899 74 L HN 0.296 nan 8.230 nan 0.000 0.433 75 L N -0.848 120.378 121.223 0.005 0.000 2.265 75 L HA -0.155 4.184 4.340 -0.001 0.000 0.215 75 L C 1.367 178.244 176.870 0.011 0.000 1.117 75 L CA 0.671 55.514 54.840 0.004 0.000 0.782 75 L CB -0.263 41.802 42.059 0.010 0.000 0.914 75 L HN 0.396 nan 8.230 nan 0.000 0.441 79 P HA 0.244 nan 4.420 nan 0.000 0.276 79 P C -0.589 176.702 177.300 -0.015 0.000 1.252 79 P CA -0.607 62.483 63.100 -0.017 0.000 0.802 79 P CB 1.662 33.343 31.700 -0.032 0.000 1.035 80 L N 3.050 124.264 121.223 -0.016 0.000 2.334 80 L HA 0.246 4.586 4.340 -0.001 0.000 0.286 80 L C 0.499 177.356 176.870 -0.022 0.000 1.108 80 L CA -0.234 54.596 54.840 -0.016 0.000 0.875 80 L CB -0.842 41.209 42.059 -0.013 0.000 1.246 80 L HN 0.402 nan 8.230 nan 0.000 0.439 81 R N 3.180 123.665 120.500 -0.024 0.000 2.615 81 R HA 0.619 4.958 4.340 -0.001 0.000 0.270 81 R C 0.066 176.348 176.300 -0.030 0.000 1.081 81 R CA 0.075 56.156 56.100 -0.032 0.000 1.154 81 R CB 0.886 31.166 30.300 -0.034 0.000 1.063 81 R HN 0.861 nan 8.270 nan 0.000 0.519 82 G N 0.333 109.112 108.800 -0.035 0.000 2.372 82 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.207 82 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.207 82 G C 0.169 175.050 174.900 -0.031 0.000 1.473 82 G CA -0.449 44.632 45.100 -0.031 0.000 1.183 82 G HN 0.838 nan 8.290 nan 0.000 0.607 83 C N 1.047 120.325 119.300 -0.036 0.000 2.594 83 C HA 0.564 5.023 4.460 -0.001 0.000 0.265 83 C C 1.312 176.287 174.990 -0.026 0.000 1.351 83 C CA -0.466 58.531 59.018 -0.035 0.000 1.744 83 C CB -1.232 26.480 27.740 -0.047 0.000 1.890 83 C HN 0.576 nan 8.230 nan 0.000 0.551 84 I N 2.763 123.319 120.570 -0.024 0.000 2.416 84 I HA 0.161 4.330 4.170 -0.001 0.000 0.288 84 I C 1.378 177.484 176.117 -0.019 0.000 1.051 84 I CA 0.273 61.561 61.300 -0.020 0.000 1.375 84 I CB 0.802 38.788 38.000 -0.024 0.000 1.407 84 I HN 0.175 nan 8.210 nan 0.000 0.516 85 D N 3.907 124.298 120.400 -0.015 0.000 2.092 85 D HA -0.229 4.410 4.640 -0.001 0.000 0.193 85 D C 0.597 176.887 176.300 -0.017 0.000 0.994 85 D CA 1.665 55.657 54.000 -0.014 0.000 0.828 85 D CB 0.256 41.050 40.800 -0.009 0.000 0.963 85 D HN 0.561 nan 8.370 nan 0.000 0.450 86 D N -1.639 118.747 120.400 -0.023 0.000 2.846 86 D HA 0.258 4.898 4.640 -0.001 0.000 0.279 86 D C 0.081 176.358 176.300 -0.039 0.000 1.222 86 D CA -0.304 53.681 54.000 -0.025 0.000 0.769 86 D CB -0.198 40.589 40.800 -0.021 0.000 1.299 86 D HN 0.189 nan 8.370 nan 0.000 0.537 87 R N -0.132 120.343 120.500 -0.041 0.000 1.680 87 R HA -0.200 4.139 4.340 -0.001 0.000 0.092 87 R C 0.080 176.309 176.300 -0.118 0.000 0.930 87 R CA 1.583 57.652 56.100 -0.053 0.000 1.943 87 R CB -1.116 29.162 30.300 -0.037 0.000 0.490 87 R HN 0.314 nan 8.270 nan 0.000 0.707 88 I N 2.345 122.817 120.570 -0.162 0.000 2.378 88 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 88 I C -2.121 173.906 176.117 -0.151 0.000 0.992 88 I CA -2.932 58.175 61.300 -0.322 0.000 1.154 88 I CB 0.877 38.671 38.000 -0.344 0.000 1.315 88 I HN -0.065 nan 8.210 nan 0.000 0.448 89 P HA 0.169 nan 4.420 nan 0.000 0.269 89 P C 0.907 178.263 177.300 0.093 0.000 1.209 89 P CA -0.033 63.089 63.100 0.036 0.000 0.776 89 P CB 0.562 32.322 31.700 0.100 0.000 0.876 90 T N -2.486 112.097 114.554 0.048 0.000 3.037 90 T HA 0.034 4.383 4.350 -0.001 0.000 0.252 90 T C 0.499 175.225 174.700 0.044 0.000 1.073 90 T CA 0.102 62.215 62.100 0.020 0.000 1.091 90 T CB -0.540 68.324 68.868 -0.006 0.000 0.935 90 T HN 0.319 nan 8.240 nan 0.000 0.488 91 D N 2.776 123.222 120.400 0.076 0.000 2.390 91 D HA 0.222 4.861 4.640 -0.001 0.000 0.249 91 D C -1.498 174.880 176.300 0.131 0.000 1.144 91 D CA -1.925 52.124 54.000 0.082 0.000 0.880 91 D CB 1.398 42.246 40.800 0.080 0.000 1.182 91 D HN -0.036 nan 8.370 nan 0.000 0.451 92 P HA -0.100 nan 4.420 nan 0.000 0.215 92 P C 0.144 177.548 177.300 0.172 0.000 1.153 92 P CA 1.024 64.204 63.100 0.133 0.000 0.853 92 P CB -0.011 31.732 31.700 0.071 0.000 0.788 96 R N 0.774 121.329 120.500 0.091 0.000 2.127 96 R HA -0.068 4.271 4.340 -0.001 0.000 0.238 96 R C 1.612 177.744 176.300 -0.280 0.000 1.134 96 R CA 1.908 57.935 56.100 -0.120 0.000 0.975 96 R CB -1.199 28.964 30.300 -0.228 0.000 0.865 96 R HN 0.423 nan 8.270 nan 0.000 0.447 97 F N -0.720 119.214 119.950 -0.027 0.000 2.234 97 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 97 F C 2.325 178.082 175.800 -0.071 0.000 1.087 97 F CA 0.961 58.943 58.000 -0.030 0.000 1.340 97 F CB -0.732 38.268 39.000 0.000 0.000 1.031 97 F HN 0.030 nan 8.300 nan 0.000 0.500 98 Y N 1.185 121.418 120.300 -0.111 0.000 2.200 98 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 98 Y C 1.600 177.315 175.900 -0.308 0.000 1.137 98 Y CA 1.061 59.016 58.100 -0.241 0.000 1.163 98 Y CB -0.525 37.704 38.460 -0.385 0.000 0.988 98 Y HN 0.104 nan 8.280 nan 0.000 0.518 102 Q N 0.191 119.770 119.800 -0.368 0.000 2.170 102 Q HA -0.012 4.327 4.340 -0.001 0.000 0.203 102 Q C 1.921 177.809 176.000 -0.185 0.000 0.976 102 Q CA 2.107 57.744 55.803 -0.276 0.000 0.858 102 Q CB 0.066 28.641 28.738 -0.272 0.000 0.907 102 Q HN 0.516 nan 8.270 nan 0.000 0.433 103 V N -1.170 118.628 119.914 -0.192 0.000 2.500 103 V HA -0.137 3.982 4.120 -0.001 0.000 0.243 103 V C 1.118 176.963 176.094 -0.414 0.000 1.039 103 V CA 1.251 63.364 62.300 -0.312 0.000 1.053 103 V CB -0.304 31.299 31.823 -0.366 0.000 0.695 103 V HN 0.231 nan 8.190 nan 0.000 0.463 104 Y N 0.484 120.741 120.300 -0.071 0.000 2.481 104 Y HA 0.397 4.946 4.550 -0.002 0.000 0.247 104 Y C 2.178 178.046 175.900 -0.053 0.000 1.151 104 Y CA 0.172 58.242 58.100 -0.051 0.000 1.238 104 Y CB -0.114 38.322 38.460 -0.040 0.000 1.179 104 Y HN 0.183 nan 8.280 nan 0.000 0.524 105 G N 0.103 108.919 108.800 0.027 0.000 2.418 105 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 105 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 105 G C 1.768 176.671 174.900 0.006 0.000 1.158 105 G CA 1.792 46.893 45.100 0.002 0.000 0.771 105 G HN 0.421 nan 8.290 nan 0.000 0.545 106 T N -1.894 112.659 114.554 -0.002 0.000 2.951 106 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 106 T C 2.272 176.988 174.700 0.027 0.000 1.073 106 T CA 1.840 63.945 62.100 0.008 0.000 1.134 106 T CB -0.457 68.412 68.868 0.000 0.000 0.884 106 T HN 0.143 nan 8.240 nan 0.000 0.479 107 T N 2.161 116.748 114.554 0.055 0.000 2.857 107 T HA 0.204 4.553 4.350 -0.001 0.000 0.266 107 T C 1.860 176.597 174.700 0.062 0.000 1.048 107 T CA 0.728 62.880 62.100 0.087 0.000 1.139 107 T CB -0.411 68.572 68.868 0.191 0.000 0.874 107 T HN 0.284 nan 8.240 nan 0.000 0.455 108 L N 0.809 122.067 121.223 0.057 0.000 2.046 108 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 108 L C 2.692 179.533 176.870 -0.049 0.000 1.077 108 L CA 1.426 56.273 54.840 0.011 0.000 0.747 108 L CB -0.455 41.611 42.059 0.010 0.000 0.896 108 L HN 0.212 nan 8.230 nan 0.000 0.432 109 K N 0.319 120.680 120.400 -0.065 0.000 2.009 109 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 109 K C 2.150 178.632 176.600 -0.196 0.000 1.049 109 K CA 1.580 57.764 56.287 -0.173 0.000 0.929 109 K CB -0.162 32.305 32.500 -0.055 0.000 0.714 109 K HN 0.260 nan 8.250 nan 0.000 0.440 110 A N 1.379 124.184 122.820 -0.025 0.000 1.865 110 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 110 A C 2.173 179.778 177.584 0.036 0.000 1.191 110 A CA 1.646 53.711 52.037 0.046 0.000 0.623 110 A CB -0.723 18.311 19.000 0.055 0.000 0.826 110 A HN 0.359 nan 8.150 nan 0.000 0.444 111 L N -0.713 120.521 121.223 0.019 0.000 2.156 111 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 111 L C 2.480 179.389 176.870 0.064 0.000 1.095 111 L CA 0.657 55.518 54.840 0.035 0.000 0.770 111 L CB -0.560 41.520 42.059 0.035 0.000 0.914 111 L HN 0.233 nan 8.230 nan 0.000 0.439 112 V N -0.508 119.424 119.914 0.029 0.000 2.343 112 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 112 V C 2.576 178.747 176.094 0.128 0.000 1.051 112 V CA 1.669 64.032 62.300 0.105 0.000 1.036 112 V CB -0.712 31.043 31.823 -0.112 0.000 0.654 112 V HN 0.452 nan 8.190 nan 0.000 0.451 113 H N -0.240 118.900 119.070 0.116 0.000 2.389 113 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 113 H C 2.321 177.679 175.328 0.050 0.000 1.081 113 H CA 1.806 57.909 56.048 0.091 0.000 1.345 113 H CB -0.149 29.657 29.762 0.073 0.000 1.393 113 H HN 0.580 nan 8.280 nan 0.000 0.520 114 E N 1.184 121.467 120.200 0.139 0.000 2.072 114 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 114 E C 1.748 178.326 176.600 -0.036 0.000 0.985 114 E CA 1.063 57.491 56.400 0.047 0.000 0.801 114 E CB 0.212 29.928 29.700 0.027 0.000 0.750 114 E HN 0.349 nan 8.360 nan 0.000 0.452 115 K N -1.234 119.118 120.400 -0.080 0.000 2.186 115 K HA 0.004 4.323 4.320 -0.001 0.000 0.202 115 K C 1.352 177.604 176.600 -0.580 0.000 1.052 115 K CA 0.863 56.940 56.287 -0.350 0.000 0.965 115 K CB 0.196 32.404 32.500 -0.488 0.000 0.746 115 K HN 0.140 nan 8.250 nan 0.000 0.457 116 F N -0.738 119.051 119.950 -0.269 0.000 2.537 116 F HA 0.283 4.809 4.527 -0.001 0.000 0.275 116 F C 1.134 176.650 175.800 -0.472 0.000 0.947 116 F CA 0.382 58.019 58.000 -0.606 0.000 1.238 116 F CB 0.922 39.221 39.000 -1.169 0.000 1.071 116 F HN 0.091 nan 8.300 nan 0.000 0.749 117 G N -0.154 108.667 108.800 0.035 0.000 2.325 117 G HA2 0.008 3.967 3.960 -0.001 0.000 0.285 117 G HA3 0.008 3.967 3.960 -0.001 0.000 0.285 117 G C -1.869 173.269 174.900 0.396 0.000 1.303 117 G CA -0.882 44.343 45.100 0.209 0.000 0.970 117 G HN -0.013 nan 8.290 nan 0.000 0.490 118 D N 0.405 120.962 120.400 0.261 0.000 2.399 118 D HA 0.589 5.228 4.640 -0.001 0.000 0.241 118 D C 0.941 177.445 176.300 0.340 0.000 1.133 118 D CA 2.250 56.343 54.000 0.155 0.000 0.890 118 D CB 0.908 41.709 40.800 0.002 0.000 1.201 118 D HN 1.923 nan 8.370 nan 0.000 0.432 119 G N 0.877 109.869 108.800 0.319 0.000 2.280 119 G HA2 0.122 4.081 3.960 -0.001 0.000 0.277 119 G HA3 0.122 4.081 3.960 -0.001 0.000 0.277 119 G C -0.841 174.208 174.900 0.248 0.000 1.288 119 G CA -0.239 44.987 45.100 0.210 0.000 1.075 119 G HN 0.863 nan 8.290 nan 0.000 0.480 120 I N -2.537 118.096 120.570 0.106 0.000 3.042 120 I HA 0.825 4.994 4.170 -0.001 0.000 0.310 120 I C -0.621 175.518 176.117 0.036 0.000 1.117 120 I CA -1.627 59.707 61.300 0.058 0.000 1.003 120 I CB 2.079 40.077 38.000 -0.003 0.000 1.228 120 I HN 0.434 nan 8.210 nan 0.000 0.443 121 I N 2.423 122.972 120.570 -0.035 0.000 2.315 121 I HA 0.246 4.415 4.170 -0.001 0.000 0.291 121 I C 0.690 176.780 176.117 -0.045 0.000 1.006 121 I CA 0.017 61.276 61.300 -0.068 0.000 1.265 121 I CB 1.105 39.041 38.000 -0.106 0.000 1.387 121 I HN 0.712 nan 8.210 nan 0.000 0.475 122 S N 4.432 120.121 115.700 -0.018 0.000 2.560 122 S HA 0.303 4.772 4.470 -0.001 0.000 0.284 122 S C 1.003 175.569 174.600 -0.055 0.000 1.327 122 S CA -0.103 58.085 58.200 -0.021 0.000 1.055 122 S CB 0.707 63.920 63.200 0.022 0.000 0.868 122 S HN 0.733 nan 8.310 nan 0.000 0.506 123 A N 5.080 127.796 122.820 -0.174 0.000 2.379 123 A HA 0.299 4.618 4.320 -0.001 0.000 0.236 123 A C 1.132 178.628 177.584 -0.147 0.000 1.272 123 A CA -0.111 51.685 52.037 -0.402 0.000 0.886 123 A CB -0.209 18.538 19.000 -0.421 0.000 0.962 123 A HN 0.757 nan 8.150 nan 0.000 0.504 124 I N -1.190 119.391 120.570 0.018 0.000 3.570 124 I HA 0.089 4.258 4.170 -0.001 0.000 0.270 124 I C 0.405 176.601 176.117 0.132 0.000 1.162 124 I CA 0.449 61.791 61.300 0.070 0.000 1.413 124 I CB -0.946 37.068 38.000 0.023 0.000 1.437 124 I HN 0.273 nan 8.210 nan 0.000 0.457 125 N N 2.278 121.043 118.700 0.108 0.000 2.739 125 N HA 0.075 4.815 4.740 -0.001 0.000 0.266 125 N C -1.455 174.162 175.510 0.178 0.000 1.168 125 N CA 0.161 53.273 53.050 0.102 0.000 1.055 125 N CB -0.543 37.975 38.487 0.051 0.000 1.393 125 N HN 0.050 nan 8.380 nan 0.000 0.514 126 F N 2.237 122.183 119.950 -0.005 0.000 2.635 126 F HA 0.399 4.925 4.527 -0.001 0.000 0.314 126 F C -1.563 174.241 175.800 0.007 0.000 1.119 126 F CA -0.861 57.137 58.000 -0.003 0.000 1.000 126 F CB 1.103 40.100 39.000 -0.004 0.000 1.278 126 F HN 0.245 nan 8.300 nan 0.000 0.446 127 K N 4.977 124.815 120.400 -0.935 0.000 2.477 127 K HA 0.856 5.175 4.320 -0.001 0.000 0.255 127 K C -2.139 173.859 176.600 -1.003 0.000 0.952 127 K CA -1.066 54.799 56.287 -0.704 0.000 0.826 127 K CB 2.835 35.141 32.500 -0.323 0.000 1.331 127 K HN 0.673 nan 8.250 nan 0.000 0.437 128 L N -1.521 119.408 121.223 -0.491 0.000 2.376 128 L HA 0.703 5.043 4.340 -0.001 0.000 0.258 128 L C -1.567 175.227 176.870 -0.126 0.000 1.013 128 L CA -0.406 54.264 54.840 -0.283 0.000 0.822 128 L CB 2.166 44.170 42.059 -0.091 0.000 1.388 128 L HN 0.888 nan 8.230 nan 0.000 0.413 129 D N 0.362 120.711 120.400 -0.086 0.000 2.661 129 D HA 0.537 5.176 4.640 -0.001 0.000 0.228 129 D C -1.529 174.758 176.300 -0.021 0.000 1.210 129 D CA -0.451 53.521 54.000 -0.047 0.000 0.826 129 D CB 2.492 43.266 40.800 -0.044 0.000 1.542 129 D HN 0.498 nan 8.370 nan 0.000 0.447 130 V N 1.111 121.019 119.914 -0.010 0.000 2.448 130 V HA 0.444 4.563 4.120 -0.001 0.000 0.295 130 V C -0.031 176.073 176.094 0.017 0.000 1.025 130 V CA -0.677 61.629 62.300 0.011 0.000 0.859 130 V CB 1.532 33.361 31.823 0.009 0.000 0.988 130 V HN 0.568 nan 8.190 nan 0.000 0.431 131 K N 4.045 124.459 120.400 0.024 0.000 2.324 131 K HA 0.539 4.858 4.320 -0.001 0.000 0.253 131 K C -0.685 175.932 176.600 0.029 0.000 0.932 131 K CA -0.819 55.481 56.287 0.022 0.000 0.799 131 K CB 1.864 34.372 32.500 0.014 0.000 1.154 131 K HN 0.656 nan 8.250 nan 0.000 0.425 132 K N 3.824 124.241 120.400 0.028 0.000 2.227 132 K HA 0.295 4.614 4.320 -0.001 0.000 0.280 132 K C -0.706 175.907 176.600 0.022 0.000 1.041 132 K CA -0.664 55.640 56.287 0.029 0.000 0.905 132 K CB 1.016 33.535 32.500 0.031 0.000 1.068 132 K HN 0.447 nan 8.250 nan 0.000 0.470 133 V N 0.455 120.381 119.914 0.020 0.000 3.074 133 V HA 0.810 4.929 4.120 -0.001 0.000 0.314 133 V C -0.368 175.735 176.094 0.015 0.000 1.117 133 V CA -1.156 61.154 62.300 0.015 0.000 1.014 133 V CB 1.372 33.203 31.823 0.013 0.000 1.057 133 V HN 0.884 nan 8.190 nan 0.000 0.438 134 A N 1.296 124.123 122.820 0.012 0.000 2.407 134 A HA 0.440 4.760 4.320 -0.001 0.000 0.248 134 A C 0.049 177.639 177.584 0.010 0.000 1.082 134 A CA -0.009 52.035 52.037 0.011 0.000 0.785 134 A CB 0.129 19.134 19.000 0.009 0.000 1.020 134 A HN 1.014 nan 8.150 nan 0.000 0.489 135 D N 2.040 122.446 120.400 0.010 0.000 2.295 135 D HA 0.304 4.943 4.640 -0.001 0.000 0.248 135 D C -1.655 174.649 176.300 0.007 0.000 1.154 135 D CA -1.696 52.309 54.000 0.008 0.000 0.857 135 D CB 1.385 42.190 40.800 0.008 0.000 1.117 135 D HN 0.141 nan 8.370 nan 0.000 0.468 136 P HA -0.069 nan 4.420 nan 0.000 0.222 136 P C 0.678 177.980 177.300 0.005 0.000 1.147 136 P CA 0.742 63.845 63.100 0.005 0.000 0.790 136 P CB 0.430 32.132 31.700 0.004 0.000 0.780 137 E N -0.534 119.669 120.200 0.005 0.000 2.481 137 E HA 0.210 4.560 4.350 -0.001 0.000 0.195 137 E C 1.037 177.641 176.600 0.006 0.000 1.047 137 E CA 0.583 56.986 56.400 0.005 0.000 0.867 137 E CB -0.121 29.582 29.700 0.005 0.000 0.858 137 E HN 0.202 nan 8.360 nan 0.000 0.513 138 G N -0.352 108.452 108.800 0.006 0.000 2.764 138 G HA2 0.310 4.270 3.960 -0.001 0.000 0.678 138 G HA3 0.310 4.270 3.960 -0.001 0.000 0.678 138 G C 0.118 175.023 174.900 0.008 0.000 1.341 138 G CA -0.353 44.751 45.100 0.007 0.000 0.836 138 G HN 0.490 nan 8.290 nan 0.000 0.632 139 G N 0.697 109.502 108.800 0.010 0.000 2.548 139 G HA2 0.386 4.345 3.960 -0.001 0.000 0.208 139 G HA3 0.386 4.345 3.960 -0.001 0.000 0.208 139 G C -0.461 174.446 174.900 0.013 0.000 1.308 139 G CA 0.403 45.510 45.100 0.011 0.000 0.924 139 G HN 1.483 nan 8.290 nan 0.000 0.540 140 E N -0.371 119.838 120.200 0.015 0.000 2.367 140 E HA 0.676 5.025 4.350 -0.001 0.000 0.273 140 E C -0.263 176.348 176.600 0.018 0.000 0.903 140 E CA -0.883 55.528 56.400 0.017 0.000 0.764 140 E CB 2.154 31.867 29.700 0.021 0.000 1.252 140 E HN 0.599 nan 8.360 nan 0.000 0.446 141 R N 0.532 121.044 120.500 0.019 0.000 2.807 141 R HA 0.746 5.085 4.340 -0.001 0.000 0.276 141 R C -1.148 175.169 176.300 0.029 0.000 0.979 141 R CA -1.053 55.059 56.100 0.020 0.000 0.928 141 R CB 2.016 32.324 30.300 0.014 0.000 1.191 141 R HN 0.484 nan 8.270 nan 0.000 0.471 142 A N 1.728 124.571 122.820 0.038 0.000 2.292 142 A HA 0.513 4.832 4.320 -0.001 0.000 0.319 142 A C -0.469 177.146 177.584 0.051 0.000 1.206 142 A CA -0.584 51.486 52.037 0.055 0.000 0.835 142 A CB 1.049 20.104 19.000 0.091 0.000 1.164 142 A HN 0.389 nan 8.150 nan 0.000 0.505 143 V N 4.359 124.300 119.914 0.045 0.000 2.313 143 V HA 0.293 4.412 4.120 -0.001 0.000 0.278 143 V C -0.621 175.502 176.094 0.047 0.000 1.017 143 V CA 0.009 62.332 62.300 0.038 0.000 0.823 143 V CB 0.531 32.366 31.823 0.020 0.000 1.010 143 V HN 0.698 nan 8.190 nan 0.000 0.443 144 I N 3.995 124.607 120.570 0.071 0.000 2.328 144 I HA 0.347 4.516 4.170 -0.001 0.000 0.287 144 I C 0.532 176.679 176.117 0.050 0.000 1.012 144 I CA 0.293 61.638 61.300 0.075 0.000 1.195 144 I CB 1.741 39.831 38.000 0.151 0.000 1.350 144 I HN 0.452 nan 8.210 nan 0.000 0.464 145 T N 7.571 122.133 114.554 0.013 0.000 2.733 145 T HA 0.525 4.875 4.350 -0.001 0.000 0.294 145 T C -0.045 174.635 174.700 -0.034 0.000 0.956 145 T CA -0.415 61.680 62.100 -0.008 0.000 0.987 145 T CB 0.324 69.173 68.868 -0.032 0.000 0.920 145 T HN 0.254 nan 8.240 nan 0.000 0.470 146 L N 3.923 125.156 121.223 0.016 0.000 2.265 146 L HA 0.497 4.836 4.340 -0.001 0.000 0.289 146 L C 0.037 176.901 176.870 -0.010 0.000 1.033 146 L CA -0.717 54.164 54.840 0.068 0.000 0.814 146 L CB 0.823 43.044 42.059 0.270 0.000 1.203 146 L HN 0.525 nan 8.230 nan 0.000 0.423 147 D N 3.255 123.495 120.400 -0.267 0.000 2.420 147 D HA 0.492 5.131 4.640 -0.001 0.000 0.255 147 D C -0.333 175.908 176.300 -0.100 0.000 1.185 147 D CA -0.156 53.750 54.000 -0.156 0.000 0.904 147 D CB 1.593 42.278 40.800 -0.193 0.000 1.102 147 D HN 0.584 nan 8.370 nan 0.000 0.534 148 G N 1.887 110.755 108.800 0.113 0.000 2.481 148 G HA2 0.454 4.413 3.960 -0.001 0.000 0.315 148 G HA3 0.454 4.413 3.960 -0.001 0.000 0.315 148 G C -0.623 174.323 174.900 0.077 0.000 1.231 148 G CA -0.844 44.385 45.100 0.214 0.000 0.968 148 G HN 0.286 nan 8.290 nan 0.000 0.482 149 K N 0.225 120.669 120.400 0.073 0.000 2.350 149 K HA 0.248 4.567 4.320 -0.001 0.000 0.279 149 K C -0.714 175.899 176.600 0.021 0.000 1.027 149 K CA -0.500 55.815 56.287 0.047 0.000 0.969 149 K CB 0.329 32.850 32.500 0.036 0.000 0.954 149 K HN 0.433 nan 8.250 nan 0.000 0.474 150 Y N 5.223 125.444 120.300 -0.131 0.000 2.359 150 Y HA 0.344 4.893 4.550 -0.002 0.000 0.334 150 Y C -1.161 174.710 175.900 -0.049 0.000 1.058 150 Y CA -0.497 57.491 58.100 -0.186 0.000 1.244 150 Y CB 0.327 38.657 38.460 -0.216 0.000 1.187 150 Y HN 0.448 nan 8.280 nan 0.000 0.510 151 L N 9.892 130.777 121.223 -0.563 0.000 2.319 151 L HA 0.492 4.831 4.340 -0.001 0.000 0.281 151 L C -2.315 174.081 176.870 -0.791 0.000 1.005 151 L CA -2.148 52.363 54.840 -0.548 0.000 0.828 151 L CB 1.711 43.630 42.059 -0.232 0.000 1.227 151 L HN 0.550 nan 8.230 nan 0.000 0.415 152 P HA 0.119 nan 4.420 nan 0.000 0.278 152 P C -0.589 176.631 177.300 -0.132 0.000 1.238 152 P CA -0.308 62.531 63.100 -0.435 0.000 0.794 152 P CB 1.158 32.752 31.700 -0.177 0.000 0.955 153 T N 3.459 118.010 114.554 -0.006 0.000 2.738 153 T HA 0.285 4.634 4.350 -0.001 0.000 0.298 153 T C 0.082 174.817 174.700 0.059 0.000 0.962 153 T CA -0.237 61.885 62.100 0.037 0.000 0.972 153 T CB 0.146 69.046 68.868 0.054 0.000 0.928 153 T HN 0.271 nan 8.240 nan 0.000 0.474 154 K N 3.286 123.729 120.400 0.072 0.000 2.267 154 K HA 0.605 4.924 4.320 -0.001 0.000 0.246 154 K C -2.322 174.341 176.600 0.106 0.000 0.954 154 K CA -1.964 54.371 56.287 0.079 0.000 0.824 154 K CB 0.844 33.391 32.500 0.079 0.000 1.167 154 K HN 0.306 nan 8.250 nan 0.000 0.431 155 P HA 0.078 nan 4.420 nan 0.000 0.268 155 P C -1.061 176.275 177.300 0.061 0.000 1.208 155 P CA -0.103 62.977 63.100 -0.033 0.000 0.777 155 P CB 0.234 31.897 31.700 -0.061 0.000 0.875 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574