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 3k51_1_B DATA FIRST_RESID 32 DATA SEQUENCE ETPTYPWRDA EXXERLVcAQ cPPGTFVQRP cRRDSPTTcG PcPPRHYTQF DATA SEQUENCE WNYLERcRYc NVLcGEREEE ARAcHATHNR AcRcRTGFFA HAGFcLEHAS DATA SEQUENCE cPPGAGVIAP GTPSQNTQcQ PcPPGTFSAS SSSSEQcQPH RNcTALGLAL DATA SEQUENCE NVPGSSSHDT LcT 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.498 176.600 -0.170 0.000 1.382 32 E CA 0.000 56.343 56.400 -0.096 0.000 0.976 32 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 33 T N 4.469 118.918 114.554 -0.175 0.000 2.799 33 T HA 0.370 4.722 4.350 0.003 0.000 0.296 33 T C -2.480 172.048 174.700 -0.287 0.000 0.947 33 T CA -0.714 61.209 62.100 -0.295 0.000 1.141 33 T CB 0.867 69.640 68.868 -0.158 0.000 0.891 33 T HN 0.013 nan 8.240 nan 0.000 0.533 34 P HA 0.127 nan 4.420 nan 0.000 0.264 34 P C -0.176 177.094 177.300 -0.050 0.000 1.179 34 P CA 0.139 63.096 63.100 -0.238 0.000 0.763 34 P CB 0.457 31.971 31.700 -0.311 0.000 0.806 35 T N 1.543 116.107 114.554 0.017 0.000 2.883 35 T HA 0.703 5.055 4.350 0.003 0.000 0.296 35 T C -1.663 173.072 174.700 0.060 0.000 1.117 35 T CA -0.533 61.585 62.100 0.031 0.000 1.006 35 T CB 0.605 69.450 68.868 -0.039 0.000 1.191 35 T HN 0.342 nan 8.240 nan 0.000 0.508 36 Y N 0.987 121.164 120.300 -0.205 0.000 2.544 36 Y HA 0.801 5.353 4.550 0.004 0.000 0.342 36 Y C -3.216 172.567 175.900 -0.197 0.000 1.062 36 Y CA -2.810 55.064 58.100 -0.377 0.000 1.023 36 Y CB 1.003 38.793 38.460 -1.117 0.000 1.308 36 Y HN 0.332 nan 8.280 nan 0.000 0.457 37 P HA 0.186 nan 4.420 nan 0.000 0.288 37 P C -1.283 176.093 177.300 0.127 0.000 1.267 37 P CA -0.009 63.061 63.100 -0.050 0.000 0.815 37 P CB 1.655 33.362 31.700 0.013 0.000 0.989 38 W N 3.926 125.134 121.300 -0.153 0.000 3.138 38 W HA 0.346 5.008 4.660 0.003 0.000 0.331 38 W C -1.115 175.388 176.519 -0.027 0.000 1.166 38 W CA -1.037 56.277 57.345 -0.051 0.000 1.212 38 W CB 2.345 31.743 29.460 -0.104 0.000 1.399 38 W HN 0.190 nan 8.180 nan 0.000 0.514 39 R N 3.443 123.386 120.500 -0.929 0.000 2.308 39 R HA 0.116 4.458 4.340 0.003 0.000 0.325 39 R C -0.041 175.823 176.300 -0.728 0.000 1.161 39 R CA -0.264 55.410 56.100 -0.711 0.000 1.022 39 R CB -0.172 29.762 30.300 -0.612 0.000 1.091 39 R HN 0.155 nan 8.270 nan 0.000 0.497 40 D N 1.903 122.143 120.400 -0.267 0.000 2.423 40 D HA 0.042 4.684 4.640 0.003 0.000 0.238 40 D C 0.049 176.322 176.300 -0.045 0.000 1.142 40 D CA -0.139 53.848 54.000 -0.022 0.000 0.884 40 D CB 0.929 41.761 40.800 0.054 0.000 1.199 40 D HN 0.554 nan 8.370 nan 0.000 0.438 41 A N 3.357 126.198 122.820 0.036 0.000 3.033 41 A HA 0.280 4.602 4.320 0.003 0.000 0.250 41 A C 0.403 177.997 177.584 0.016 0.000 1.633 41 A CA -0.128 51.920 52.037 0.018 0.000 1.290 41 A CB -0.457 18.576 19.000 0.055 0.000 1.048 41 A HN 0.518 nan 8.150 nan 0.000 0.648 46 R N 1.634 122.108 120.500 -0.043 0.000 2.288 46 R HA 0.441 4.783 4.340 0.003 0.000 0.326 46 R C -1.578 174.705 176.300 -0.029 0.000 0.959 46 R CA -0.417 55.655 56.100 -0.046 0.000 0.834 46 R CB 0.060 30.333 30.300 -0.046 0.000 1.157 46 R HN 0.425 nan 8.270 nan 0.000 0.470 47 L N 1.740 122.953 121.223 -0.016 0.000 2.279 47 L HA 0.720 5.062 4.340 0.003 0.000 0.262 47 L C -0.700 176.131 176.870 -0.064 0.000 1.019 47 L CA -1.282 53.544 54.840 -0.024 0.000 0.823 47 L CB 1.429 43.487 42.059 -0.002 0.000 1.358 47 L HN 0.124 nan 8.230 nan 0.000 0.432 48 V N 0.342 120.197 119.914 -0.097 0.000 2.293 48 V HA 0.363 4.485 4.120 0.003 0.000 0.275 48 V C -0.307 175.651 176.094 -0.227 0.000 1.021 48 V CA -0.339 61.867 62.300 -0.158 0.000 0.815 48 V CB 0.713 32.474 31.823 -0.102 0.000 1.025 48 V HN 0.887 nan 8.190 nan 0.000 0.448 49 c N 3.993 122.321 118.600 -0.454 0.000 2.405 49 c HA 0.769 5.341 4.570 0.003 0.000 0.365 49 c C 1.193 175.085 174.090 -0.329 0.000 1.233 49 c CA -0.679 55.356 56.329 -0.490 0.000 2.230 49 c CB 0.945 42.958 42.510 -0.828 0.000 2.443 49 c HN 0.932 nan 8.230 nan 0.000 0.556 50 A N 3.019 125.794 122.820 -0.075 0.000 2.425 50 A HA 0.332 4.654 4.320 0.003 0.000 0.249 50 A C 0.205 177.983 177.584 0.324 0.000 1.084 50 A CA 0.009 52.107 52.037 0.101 0.000 0.781 50 A CB 0.196 19.260 19.000 0.107 0.000 1.019 50 A HN 0.933 nan 8.150 nan 0.000 0.490 51 Q N -0.241 119.809 119.800 0.415 0.000 2.414 51 Q HA 0.335 4.677 4.340 0.003 0.000 0.206 51 Q C -0.673 175.637 176.000 0.517 0.000 1.058 51 Q CA -0.206 55.904 55.803 0.511 0.000 1.025 51 Q CB 0.757 29.830 28.738 0.557 0.000 1.196 51 Q HN 0.776 nan 8.270 nan 0.000 0.586 52 c N 1.910 120.712 118.600 0.337 0.000 2.411 52 c HA 0.546 5.118 4.570 0.003 0.000 0.330 52 c C -2.151 171.705 174.090 -0.390 0.000 1.224 52 c CA -1.444 54.895 56.329 0.017 0.000 1.770 52 c CB 1.103 43.584 42.510 -0.048 0.000 2.297 52 c HN 0.635 nan 8.230 nan 0.000 0.507 53 P HA 0.256 nan 4.420 nan 0.000 0.274 53 P C -2.765 174.140 177.300 -0.658 0.000 1.246 53 P CA -1.450 60.779 63.100 -1.452 0.000 0.795 53 P CB -0.417 30.623 31.700 -1.100 0.000 1.006 54 P HA -0.024 nan 4.420 nan 0.000 0.263 54 P C 1.077 178.266 177.300 -0.185 0.000 1.175 54 P CA 1.757 64.709 63.100 -0.246 0.000 0.761 54 P CB -0.386 31.203 31.700 -0.185 0.000 0.794 55 G N 1.215 109.948 108.800 -0.111 0.000 2.176 55 G HA2 -0.189 3.773 3.960 0.003 0.000 0.253 55 G HA3 -0.189 3.773 3.960 0.003 0.000 0.253 55 G C 0.236 175.099 174.900 -0.061 0.000 0.979 55 G CA 0.382 45.424 45.100 -0.096 0.000 0.641 55 G HN 0.875 nan 8.290 nan 0.000 0.530 56 T N -1.478 113.036 114.554 -0.066 0.000 2.887 56 T HA 0.865 5.217 4.350 0.003 0.000 0.292 56 T C -0.420 174.332 174.700 0.087 0.000 1.087 56 T CA -0.297 61.793 62.100 -0.016 0.000 1.009 56 T CB 2.721 71.504 68.868 -0.142 0.000 1.203 56 T HN 1.573 nan 8.240 nan 0.000 0.518 57 F N -1.358 118.527 119.950 -0.108 0.000 2.664 57 F HA 0.769 5.298 4.527 0.004 0.000 0.317 57 F C -1.197 174.554 175.800 -0.082 0.000 1.108 57 F CA -1.750 56.191 58.000 -0.098 0.000 0.957 57 F CB 0.979 39.916 39.000 -0.106 0.000 1.365 57 F HN 0.407 nan 8.300 nan 0.000 0.475 58 V N 2.688 122.536 119.914 -0.110 0.000 2.390 58 V HA 0.013 4.135 4.120 0.003 0.000 0.260 58 V C 0.960 176.860 176.094 -0.322 0.000 1.043 58 V CA 0.481 62.654 62.300 -0.212 0.000 1.047 58 V CB 0.310 32.067 31.823 -0.110 0.000 1.066 58 V HN 0.985 nan 8.190 nan 0.000 0.481 59 Q N 4.341 123.787 119.800 -0.590 0.000 2.187 59 Q HA 0.100 4.442 4.340 0.003 0.000 0.199 59 Q C 1.067 176.966 176.000 -0.168 0.000 0.957 59 Q CA 1.004 56.539 55.803 -0.447 0.000 0.857 59 Q CB 0.419 28.848 28.738 -0.515 0.000 0.929 59 Q HN 0.659 nan 8.270 nan 0.000 0.453 60 R N 0.127 120.524 120.500 -0.172 0.000 2.548 60 R HA 0.367 4.709 4.340 0.003 0.000 0.280 60 R C -2.791 173.421 176.300 -0.146 0.000 1.061 60 R CA -2.184 53.846 56.100 -0.117 0.000 0.915 60 R CB 2.009 32.262 30.300 -0.079 0.000 1.210 60 R HN -0.011 nan 8.270 nan 0.000 0.442 61 P HA 0.016 nan 4.420 nan 0.000 0.271 61 P C -0.136 177.069 177.300 -0.158 0.000 1.233 61 P CA -0.502 62.408 63.100 -0.318 0.000 0.789 61 P CB 0.366 31.665 31.700 -0.668 0.000 0.951 62 c N 1.325 119.831 118.600 -0.156 0.000 2.700 62 c HA 0.560 5.132 4.570 0.003 0.000 0.397 62 c C 0.423 174.505 174.090 -0.014 0.000 1.301 62 c CA -0.514 55.767 56.329 -0.081 0.000 2.219 62 c CB -0.421 42.021 42.510 -0.114 0.000 2.699 62 c HN 0.493 nan 8.230 nan 0.000 0.669 63 R N -0.230 120.269 120.500 -0.003 0.000 2.836 63 R HA 0.507 4.849 4.340 0.003 0.000 0.269 63 R C 1.296 177.600 176.300 0.007 0.000 1.010 63 R CA -0.822 55.292 56.100 0.023 0.000 0.930 63 R CB 1.316 31.632 30.300 0.026 0.000 1.218 63 R HN 0.635 nan 8.270 nan 0.000 0.473 64 R N 0.917 121.424 120.500 0.011 0.000 2.091 64 R HA -0.174 4.168 4.340 0.003 0.000 0.238 64 R C 1.727 178.026 176.300 -0.003 0.000 1.136 64 R CA 2.902 59.003 56.100 0.001 0.000 0.959 64 R CB -1.410 28.892 30.300 0.003 0.000 0.856 64 R HN 0.891 nan 8.270 nan 0.000 0.437 65 D N -0.383 120.017 120.400 0.001 0.000 2.117 65 D HA -0.015 4.627 4.640 0.003 0.000 0.198 65 D C 1.175 177.472 176.300 -0.005 0.000 0.982 65 D CA 1.279 55.278 54.000 -0.001 0.000 0.828 65 D CB -0.228 40.573 40.800 0.001 0.000 0.967 65 D HN 0.705 nan 8.370 nan 0.000 0.464 66 S N -0.403 115.293 115.700 -0.006 0.000 2.526 66 S HA 0.655 5.127 4.470 0.003 0.000 0.293 66 S C -3.165 171.424 174.600 -0.018 0.000 1.092 66 S CA -1.464 56.729 58.200 -0.011 0.000 0.980 66 S CB 2.524 65.717 63.200 -0.011 0.000 1.048 66 S HN 0.113 nan 8.310 nan 0.000 0.483 67 P HA 0.302 nan 4.420 nan 0.000 0.274 67 P C -0.352 176.933 177.300 -0.025 0.000 1.256 67 P CA -0.396 62.693 63.100 -0.018 0.000 0.795 67 P CB 0.086 31.784 31.700 -0.005 0.000 1.038 68 T N 0.752 115.295 114.554 -0.017 0.000 2.928 68 T HA 0.110 4.462 4.350 0.003 0.000 0.305 68 T C 0.165 174.838 174.700 -0.044 0.000 1.035 68 T CA 0.296 62.382 62.100 -0.023 0.000 1.145 68 T CB -0.676 68.216 68.868 0.041 0.000 0.963 68 T HN 0.269 nan 8.240 nan 0.000 0.545 69 T N 3.600 118.106 114.554 -0.081 0.000 2.739 69 T HA 0.241 4.593 4.350 0.003 0.000 0.298 69 T C 0.316 174.901 174.700 -0.192 0.000 0.929 69 T CA -0.574 61.456 62.100 -0.116 0.000 1.014 69 T CB -0.468 68.329 68.868 -0.118 0.000 0.914 69 T HN 0.671 nan 8.240 nan 0.000 0.509 70 c N 4.158 122.648 118.600 -0.183 0.000 2.303 70 c HA 0.703 5.275 4.570 0.003 0.000 0.341 70 c C 1.410 175.305 174.090 -0.324 0.000 1.244 70 c CA -0.937 55.230 56.329 -0.269 0.000 1.765 70 c CB -0.583 41.824 42.510 -0.173 0.000 2.379 70 c HN 1.022 nan 8.230 nan 0.000 0.530 71 G N 4.367 112.820 108.800 -0.578 0.000 2.434 71 G HA2 0.710 4.672 3.960 0.003 0.000 0.330 71 G HA3 0.710 4.672 3.960 0.003 0.000 0.330 71 G C -2.796 171.969 174.900 -0.225 0.000 1.155 71 G CA -0.983 43.854 45.100 -0.438 0.000 0.917 71 G HN 0.503 nan 8.290 nan 0.000 0.493 72 P HA 0.210 nan 4.420 nan 0.000 0.278 72 P C -0.027 177.397 177.300 0.207 0.000 1.238 72 P CA -0.441 62.693 63.100 0.056 0.000 0.794 72 P CB 1.017 32.720 31.700 0.005 0.000 0.955 73 c N 4.883 123.566 118.600 0.140 0.000 2.634 73 c HA 0.159 4.731 4.570 0.003 0.000 0.418 73 c C -1.506 172.585 174.090 0.002 0.000 1.373 73 c CA -0.413 55.953 56.329 0.062 0.000 1.756 73 c CB -1.188 41.335 42.510 0.022 0.000 2.589 73 c HN 0.537 nan 8.230 nan 0.000 0.602 74 P HA 0.210 nan 4.420 nan 0.000 0.271 74 P C -2.505 174.827 177.300 0.054 0.000 1.233 74 P CA -0.944 62.115 63.100 -0.069 0.000 0.789 74 P CB -0.366 31.185 31.700 -0.248 0.000 0.951 75 P HA 0.003 nan 4.420 nan 0.000 0.266 75 P C 0.090 177.525 177.300 0.226 0.000 1.193 75 P CA 0.497 63.658 63.100 0.101 0.000 0.770 75 P CB 0.053 31.794 31.700 0.067 0.000 0.836 76 R N -1.707 118.869 120.500 0.128 0.000 3.989 76 R HA -0.215 4.127 4.340 0.003 0.000 0.377 76 R C -0.191 176.098 176.300 -0.018 0.000 1.158 76 R CA 0.966 57.111 56.100 0.074 0.000 1.035 76 R CB -2.492 27.896 30.300 0.147 0.000 1.557 76 R HN 0.691 nan 8.270 nan 0.000 0.551 77 H N -1.214 117.903 119.070 0.079 0.000 2.834 77 H HA 0.669 5.227 4.556 0.004 0.000 0.369 77 H C -0.565 174.817 175.328 0.090 0.000 1.174 77 H CA -0.338 55.758 56.048 0.079 0.000 1.165 77 H CB 1.239 30.984 29.762 -0.029 0.000 1.820 77 H HN 0.184 nan 8.280 nan 0.000 0.558 78 Y N -1.923 118.391 120.300 0.023 0.000 2.581 78 Y HA 0.604 5.156 4.550 0.003 0.000 0.337 78 Y C -1.457 174.432 175.900 -0.020 0.000 1.108 78 Y CA -1.168 56.903 58.100 -0.048 0.000 1.033 78 Y CB 1.099 39.505 38.460 -0.091 0.000 1.318 78 Y HN 0.694 nan 8.280 nan 0.000 0.459 79 T N 0.063 114.593 114.554 -0.040 0.000 2.879 79 T HA 0.277 4.630 4.350 0.003 0.000 0.290 79 T C -0.110 174.614 174.700 0.041 0.000 0.993 79 T CA -0.697 61.366 62.100 -0.063 0.000 0.975 79 T CB 1.972 70.808 68.868 -0.054 0.000 0.981 79 T HN 0.986 nan 8.240 nan 0.000 0.439 80 Q N 1.504 121.331 119.800 0.046 0.000 2.408 80 Q HA 0.284 4.626 4.340 0.003 0.000 0.205 80 Q C -0.894 174.742 176.000 -0.607 0.000 0.919 80 Q CA 0.315 55.956 55.803 -0.270 0.000 0.932 80 Q CB 0.225 28.712 28.738 -0.420 0.000 1.058 80 Q HN 0.740 nan 8.270 nan 0.000 0.517 81 F N -1.849 118.149 119.950 0.081 0.000 2.640 81 F HA 0.373 4.902 4.527 0.003 0.000 0.324 81 F C -0.761 175.080 175.800 0.068 0.000 1.077 81 F CA -1.346 56.718 58.000 0.107 0.000 0.965 81 F CB 0.385 39.468 39.000 0.139 0.000 1.351 81 F HN -0.062 nan 8.300 nan 0.000 0.487 82 W N 2.382 123.840 121.300 0.264 0.000 2.293 82 W HA 0.251 4.913 4.660 0.003 0.000 0.342 82 W C 0.085 176.699 176.519 0.159 0.000 1.274 82 W CA 0.747 58.197 57.345 0.176 0.000 1.290 82 W CB 0.084 29.639 29.460 0.157 0.000 1.176 82 W HN 0.593 nan 8.180 nan 0.000 0.570 83 N N 0.786 119.686 118.700 0.333 0.000 2.961 83 N HA 0.349 5.091 4.740 0.003 0.000 0.245 83 N C -1.354 174.248 175.510 0.154 0.000 1.404 83 N CA -1.075 52.068 53.050 0.156 0.000 0.880 83 N CB 0.764 39.279 38.487 0.048 0.000 1.461 83 N HN 0.305 nan 8.380 nan 0.000 0.510 84 Y N -0.579 119.626 120.300 -0.158 0.000 2.578 84 Y HA 0.557 5.109 4.550 0.004 0.000 0.317 84 Y C -0.915 174.830 175.900 -0.258 0.000 0.940 84 Y CA -1.202 56.660 58.100 -0.395 0.000 1.174 84 Y CB -0.190 37.573 38.460 -1.162 0.000 1.198 84 Y HN 0.283 nan 8.280 nan 0.000 0.597 85 L N 1.405 122.539 121.223 -0.147 0.000 2.456 85 L HA 0.159 4.501 4.340 0.003 0.000 0.272 85 L C 1.031 177.920 176.870 0.031 0.000 1.189 85 L CA 0.377 55.163 54.840 -0.089 0.000 0.846 85 L CB 1.061 43.076 42.059 -0.074 0.000 1.111 85 L HN 0.457 nan 8.230 nan 0.000 0.475 86 E N 2.058 122.276 120.200 0.030 0.000 2.474 86 E HA 0.115 4.467 4.350 0.003 0.000 0.195 86 E C 0.087 176.738 176.600 0.085 0.000 1.039 86 E CA 0.061 56.530 56.400 0.114 0.000 0.881 86 E CB 0.560 30.296 29.700 0.060 0.000 0.970 86 E HN 0.323 nan 8.360 nan 0.000 0.486 87 R N 0.382 120.835 120.500 -0.078 0.000 2.535 87 R HA 0.243 4.585 4.340 0.003 0.000 0.274 87 R C -1.073 175.033 176.300 -0.323 0.000 1.090 87 R CA -0.583 55.312 56.100 -0.343 0.000 0.930 87 R CB 1.140 31.305 30.300 -0.226 0.000 1.223 87 R HN 0.055 nan 8.270 nan 0.000 0.441 88 c N 2.351 120.642 118.600 -0.515 0.000 2.745 88 c HA 0.200 4.772 4.570 0.003 0.000 0.387 88 c C 0.928 174.928 174.090 -0.150 0.000 1.312 88 c CA -0.188 55.971 56.329 -0.283 0.000 2.204 88 c CB -0.205 42.151 42.510 -0.257 0.000 2.686 88 c HN 0.699 nan 8.230 nan 0.000 0.705 89 R N 0.214 120.539 120.500 -0.292 0.000 2.490 89 R HA 0.295 4.637 4.340 0.003 0.000 0.278 89 R C -0.677 175.521 176.300 -0.170 0.000 1.069 89 R CA -0.301 55.605 56.100 -0.323 0.000 1.080 89 R CB 0.400 30.283 30.300 -0.694 0.000 1.030 89 R HN 0.699 nan 8.270 nan 0.000 0.491 90 Y N 1.562 121.755 120.300 -0.179 0.000 2.313 90 Y HA 0.139 4.691 4.550 0.003 0.000 0.332 90 Y C -0.353 175.545 175.900 -0.002 0.000 1.071 90 Y CA -1.590 56.333 58.100 -0.294 0.000 1.169 90 Y CB 0.880 39.182 38.460 -0.264 0.000 1.192 90 Y HN 0.591 nan 8.280 nan 0.000 0.487 91 c N 7.631 125.922 118.600 -0.515 0.000 2.669 91 c HA 0.033 4.605 4.570 0.003 0.000 0.380 91 c C 1.078 174.626 174.090 -0.903 0.000 1.145 91 c CA -0.115 55.917 56.329 -0.496 0.000 1.349 91 c CB -2.342 39.957 42.510 -0.352 0.000 1.941 91 c HN 0.801 nan 8.230 nan 0.000 0.559 92 N N 0.891 119.266 118.700 -0.541 0.000 2.230 92 N HA 0.022 4.764 4.740 0.003 0.000 0.202 92 N C -0.339 175.054 175.510 -0.196 0.000 1.119 92 N CA 0.024 52.834 53.050 -0.400 0.000 0.851 92 N CB 0.067 38.505 38.487 -0.083 0.000 0.990 92 N HN 0.371 nan 8.380 nan 0.000 0.497 93 V N 1.790 121.585 119.914 -0.199 0.000 2.364 93 V HA 0.340 4.462 4.120 0.003 0.000 0.272 93 V C -0.006 176.012 176.094 -0.126 0.000 1.036 93 V CA -0.669 61.551 62.300 -0.133 0.000 0.880 93 V CB 1.145 32.897 31.823 -0.119 0.000 0.991 93 V HN 0.163 nan 8.190 nan 0.000 0.460 94 L N 4.551 125.717 121.223 -0.095 0.000 2.317 94 L HA 0.489 4.831 4.340 0.003 0.000 0.281 94 L C -0.183 176.641 176.870 -0.077 0.000 1.024 94 L CA -0.335 54.457 54.840 -0.080 0.000 0.810 94 L CB 1.623 43.647 42.059 -0.060 0.000 1.240 94 L HN 0.571 nan 8.230 nan 0.000 0.427 95 c N 2.613 121.170 118.600 -0.072 0.000 2.514 95 c HA 0.722 5.294 4.570 0.003 0.000 0.392 95 c C 0.904 174.950 174.090 -0.074 0.000 1.294 95 c CA -0.337 55.948 56.329 -0.073 0.000 1.957 95 c CB -0.078 42.393 42.510 -0.066 0.000 2.541 95 c HN 0.932 nan 8.230 nan 0.000 0.569 96 G N 1.762 110.510 108.800 -0.087 0.000 2.642 96 G HA2 0.677 4.639 3.960 0.003 0.000 0.293 96 G HA3 0.677 4.639 3.960 0.003 0.000 0.293 96 G C -0.342 174.494 174.900 -0.106 0.000 1.341 96 G CA 0.337 45.384 45.100 -0.089 0.000 0.916 96 G HN 0.977 nan 8.290 nan 0.000 0.474 97 E N -0.585 119.556 120.200 -0.097 0.000 3.229 97 E HA -0.277 4.075 4.350 0.003 0.000 0.354 97 E C -0.459 176.043 176.600 -0.163 0.000 1.487 97 E CA 0.672 57.007 56.400 -0.109 0.000 1.617 97 E CB -0.891 28.748 29.700 -0.100 0.000 1.768 97 E HN 0.386 nan 8.360 nan 0.000 0.497 98 R N 2.883 123.241 120.500 -0.236 0.000 3.956 98 R HA 0.389 4.731 4.340 0.003 0.000 0.237 98 R C -0.406 175.719 176.300 -0.291 0.000 1.552 98 R CA 0.302 56.156 56.100 -0.410 0.000 1.529 98 R CB -0.157 29.645 30.300 -0.829 0.000 1.376 98 R HN 0.336 nan 8.270 nan 0.000 0.733 99 E N 1.136 121.230 120.200 -0.178 0.000 2.383 99 E HA 0.228 4.580 4.350 0.003 0.000 0.275 99 E C -0.659 175.895 176.600 -0.077 0.000 0.918 99 E CA -0.756 55.578 56.400 -0.111 0.000 0.764 99 E CB 2.640 32.282 29.700 -0.097 0.000 1.252 99 E HN 0.308 nan 8.360 nan 0.000 0.449 100 E N 1.277 121.448 120.200 -0.048 0.000 2.410 100 E HA 0.324 4.676 4.350 0.003 0.000 0.269 100 E C -0.896 175.685 176.600 -0.032 0.000 0.937 100 E CA -0.791 55.588 56.400 -0.034 0.000 0.793 100 E CB 1.364 31.055 29.700 -0.016 0.000 1.314 100 E HN 0.368 nan 8.360 nan 0.000 0.447 101 E N 0.270 120.452 120.200 -0.030 0.000 2.351 101 E HA 0.167 4.519 4.350 0.003 0.000 0.266 101 E C 0.298 176.881 176.600 -0.029 0.000 1.031 101 E CA 0.340 56.720 56.400 -0.033 0.000 0.911 101 E CB 1.147 30.830 29.700 -0.028 0.000 0.986 101 E HN 0.599 nan 8.360 nan 0.000 0.446 102 A N 5.335 128.132 122.820 -0.038 0.000 1.878 102 A HA 0.008 4.330 4.320 0.003 0.000 0.213 102 A C 0.911 178.460 177.584 -0.059 0.000 1.192 102 A CA 0.839 52.850 52.037 -0.042 0.000 0.619 102 A CB 0.351 19.323 19.000 -0.047 0.000 0.837 102 A HN 0.481 nan 8.150 nan 0.000 0.446 103 R N -1.029 119.429 120.500 -0.069 0.000 2.670 103 R HA 0.632 4.974 4.340 0.003 0.000 0.289 103 R C -0.626 175.679 176.300 0.009 0.000 0.965 103 R CA -0.212 55.849 56.100 -0.066 0.000 0.899 103 R CB 1.936 32.121 30.300 -0.191 0.000 1.173 103 R HN 0.370 nan 8.270 nan 0.000 0.456 104 A N 1.199 124.066 122.820 0.079 0.000 2.286 104 A HA 0.229 4.551 4.320 0.003 0.000 0.286 104 A C -0.128 177.506 177.584 0.084 0.000 1.097 104 A CA -0.529 51.545 52.037 0.063 0.000 0.821 104 A CB 0.735 19.764 19.000 0.047 0.000 1.076 104 A HN 0.908 nan 8.150 nan 0.000 0.490 105 c N 2.878 121.468 118.600 -0.016 0.000 2.657 105 c HA 0.373 4.945 4.570 0.003 0.000 0.404 105 c C 0.303 174.330 174.090 -0.104 0.000 1.369 105 c CA -0.001 56.274 56.329 -0.089 0.000 1.665 105 c CB -2.098 40.350 42.510 -0.104 0.000 2.453 105 c HN 0.860 nan 8.230 nan 0.000 0.599 106 H N 3.839 122.643 119.070 -0.442 0.000 2.797 106 H HA 0.461 5.019 4.556 0.003 0.000 0.372 106 H C 0.709 175.854 175.328 -0.304 0.000 1.168 106 H CA 0.100 55.866 56.048 -0.470 0.000 1.163 106 H CB 2.298 31.529 29.762 -0.885 0.000 1.778 106 H HN 0.675 nan 8.280 nan 0.000 0.551 107 A N 1.791 124.129 122.820 -0.803 0.000 2.131 107 A HA -0.145 4.177 4.320 0.003 0.000 0.220 107 A C 1.673 179.128 177.584 -0.216 0.000 1.158 107 A CA 2.111 53.898 52.037 -0.417 0.000 0.665 107 A CB -0.692 18.054 19.000 -0.423 0.000 0.795 107 A HN 0.752 nan 8.150 nan 0.000 0.460 108 T N -3.461 110.977 114.554 -0.193 0.000 3.040 108 T HA 0.280 4.632 4.350 0.003 0.000 0.266 108 T C 0.212 174.971 174.700 0.099 0.000 1.005 108 T CA 0.285 62.404 62.100 0.033 0.000 0.906 108 T CB -0.297 68.644 68.868 0.121 0.000 1.082 108 T HN 0.770 nan 8.240 nan 0.000 0.531 109 H N -1.028 118.067 119.070 0.041 0.000 3.079 109 H HA 0.517 5.075 4.556 0.003 0.000 0.356 109 H C -1.475 173.488 175.328 -0.608 0.000 1.221 109 H CA -1.011 54.899 56.048 -0.230 0.000 1.185 109 H CB 0.843 30.508 29.762 -0.162 0.000 1.882 109 H HN -0.059 nan 8.280 nan 0.000 0.543 110 N N 1.198 119.303 118.700 -0.992 0.000 2.340 110 N HA 0.015 4.757 4.740 0.003 0.000 0.236 110 N C 0.036 175.379 175.510 -0.278 0.000 1.296 110 N CA -0.188 52.294 53.050 -0.946 0.000 0.896 110 N CB 0.723 38.716 38.487 -0.823 0.000 1.127 110 N HN 0.643 nan 8.380 nan 0.000 0.442 111 R N 0.285 120.644 120.500 -0.235 0.000 2.643 111 R HA 0.444 4.786 4.340 0.003 0.000 0.270 111 R C -0.910 175.317 176.300 -0.121 0.000 1.061 111 R CA -0.182 55.845 56.100 -0.122 0.000 1.107 111 R CB 0.175 30.394 30.300 -0.135 0.000 0.999 111 R HN 0.586 nan 8.270 nan 0.000 0.460 112 A N 2.894 125.661 122.820 -0.089 0.000 2.498 112 A HA 0.606 4.928 4.320 0.003 0.000 0.298 112 A C -1.360 176.182 177.584 -0.070 0.000 1.075 112 A CA -0.759 51.226 52.037 -0.088 0.000 0.714 112 A CB 1.329 20.271 19.000 -0.098 0.000 1.299 112 A HN 0.789 nan 8.150 nan 0.000 0.407 113 c N 0.762 119.323 118.600 -0.064 0.000 2.563 113 c HA 0.892 5.464 4.570 0.003 0.000 0.314 113 c C 0.147 174.213 174.090 -0.040 0.000 1.199 113 c CA -0.748 55.548 56.329 -0.054 0.000 1.564 113 c CB 1.409 43.880 42.510 -0.064 0.000 2.173 113 c HN 1.067 nan 8.230 nan 0.000 0.485 114 R N 0.799 121.283 120.500 -0.027 0.000 2.854 114 R HA 0.796 5.138 4.340 0.003 0.000 0.271 114 R C -1.077 175.223 176.300 0.001 0.000 0.994 114 R CA -0.404 55.694 56.100 -0.004 0.000 0.945 114 R CB 0.221 30.529 30.300 0.013 0.000 1.194 114 R HN 0.624 nan 8.270 nan 0.000 0.476 115 c N 1.682 120.298 118.600 0.026 0.000 2.689 115 c HA 0.216 4.788 4.570 0.003 0.000 0.409 115 c C 1.076 175.227 174.090 0.102 0.000 1.293 115 c CA -0.201 56.153 56.329 0.041 0.000 2.136 115 c CB -0.141 42.418 42.510 0.081 0.000 2.719 115 c HN 0.748 nan 8.230 nan 0.000 0.644 116 R N 0.971 121.541 120.500 0.117 0.000 2.828 116 R HA 0.155 4.497 4.340 0.003 0.000 0.270 116 R C 1.617 178.136 176.300 0.366 0.000 1.244 116 R CA -0.201 56.026 56.100 0.212 0.000 1.143 116 R CB -0.077 30.312 30.300 0.150 0.000 1.128 116 R HN 0.786 nan 8.270 nan 0.000 0.587 117 T N 0.103 114.847 114.554 0.317 0.000 2.555 117 T HA -0.173 4.179 4.350 0.003 0.000 0.264 117 T C 1.470 176.316 174.700 0.244 0.000 1.083 117 T CA 1.809 64.045 62.100 0.227 0.000 1.179 117 T CB -0.548 68.409 68.868 0.149 0.000 0.863 117 T HN 0.804 nan 8.240 nan 0.000 0.412 118 G N 0.411 109.264 108.800 0.088 0.000 3.379 118 G HA2 0.441 4.403 3.960 0.003 0.000 0.253 118 G HA3 0.441 4.403 3.960 0.003 0.000 0.253 118 G C -0.379 174.181 174.900 -0.566 0.000 1.262 118 G CA -0.364 44.668 45.100 -0.113 0.000 0.959 118 G HN 0.344 nan 8.290 nan 0.000 0.524 119 F N -0.165 119.736 119.950 -0.082 0.000 2.576 119 F HA 0.693 5.222 4.527 0.002 0.000 0.313 119 F C -0.415 175.232 175.800 -0.253 0.000 1.078 119 F CA -1.644 56.222 58.000 -0.223 0.000 0.921 119 F CB 2.078 41.041 39.000 -0.062 0.000 1.232 119 F HN 0.068 nan 8.300 nan 0.000 0.459 120 F N 0.792 120.607 119.950 -0.225 0.000 2.599 120 F HA 0.958 5.486 4.527 0.001 0.000 0.311 120 F C -1.374 174.463 175.800 0.063 0.000 1.076 120 F CA -1.750 56.208 58.000 -0.071 0.000 0.937 120 F CB 1.072 40.023 39.000 -0.081 0.000 1.282 120 F HN 0.622 nan 8.300 nan 0.000 0.460 121 A N 2.864 125.595 122.820 -0.148 0.000 2.317 121 A HA 0.760 5.082 4.320 0.003 0.000 0.327 121 A C -1.274 176.258 177.584 -0.087 0.000 1.178 121 A CA -0.298 51.623 52.037 -0.194 0.000 0.817 121 A CB 0.502 19.472 19.000 -0.049 0.000 1.189 121 A HN 1.411 nan 8.150 nan 0.000 0.489 122 H N -0.105 118.820 119.070 -0.242 0.000 3.094 122 H HA 0.503 5.060 4.556 0.002 0.000 0.346 122 H C -0.076 175.237 175.328 -0.026 0.000 1.238 122 H CA 0.124 56.130 56.048 -0.069 0.000 1.209 122 H CB 0.935 30.713 29.762 0.027 0.000 1.911 122 H HN 2.140 nan 8.280 nan 0.000 0.540 123 A N 1.735 124.367 122.820 -0.314 0.000 3.132 123 A HA -0.164 4.158 4.320 0.003 0.000 0.266 123 A C 1.818 179.279 177.584 -0.205 0.000 1.216 123 A CA 2.639 54.483 52.037 -0.322 0.000 0.985 123 A CB -2.185 16.474 19.000 -0.569 0.000 1.102 123 A HN 2.389 nan 8.150 nan 0.000 0.833 124 G N -3.965 104.733 108.800 -0.170 0.000 2.192 124 G HA2 -0.023 3.939 3.960 0.003 0.000 0.193 124 G HA3 -0.023 3.939 3.960 0.003 0.000 0.193 124 G C 0.036 174.821 174.900 -0.191 0.000 0.999 124 G CA 0.329 45.338 45.100 -0.152 0.000 0.659 124 G HN 1.449 nan 8.290 nan 0.000 0.503 125 F N -0.420 119.399 119.950 -0.217 0.000 2.598 125 F HA 0.662 5.193 4.527 0.007 0.000 0.327 125 F C 0.327 176.003 175.800 -0.207 0.000 1.057 125 F CA -0.745 57.145 58.000 -0.184 0.000 0.957 125 F CB 2.190 41.089 39.000 -0.169 0.000 1.278 125 F HN 0.158 nan 8.300 nan 0.000 0.484 126 c N 6.745 125.520 118.600 0.292 0.000 2.492 126 c HA 0.583 5.155 4.570 0.003 0.000 0.284 126 c C -0.873 173.260 174.090 0.071 0.000 1.082 126 c CA -0.707 55.650 56.329 0.047 0.000 1.555 126 c CB -1.759 40.745 42.510 -0.010 0.000 1.798 126 c HN 0.592 nan 8.230 nan 0.000 0.413 127 L N 2.053 123.224 121.223 -0.086 0.000 2.334 127 L HA 0.697 5.039 4.340 0.003 0.000 0.273 127 L C 0.021 176.984 176.870 0.156 0.000 1.013 127 L CA -0.519 54.334 54.840 0.022 0.000 0.816 127 L CB 1.243 43.260 42.059 -0.070 0.000 1.278 127 L HN 0.518 nan 8.230 nan 0.000 0.431 128 E N 1.018 121.341 120.200 0.205 0.000 2.413 128 E HA 0.035 4.387 4.350 0.003 0.000 0.263 128 E C -0.485 176.145 176.600 0.051 0.000 1.015 128 E CA -0.088 56.291 56.400 -0.035 0.000 0.916 128 E CB 0.376 29.963 29.700 -0.190 0.000 0.947 128 E HN 0.668 nan 8.360 nan 0.000 0.440 129 H N 1.214 120.307 119.070 0.038 0.000 2.998 129 H HA 0.120 4.678 4.556 0.003 0.000 0.353 129 H C -0.077 175.215 175.328 -0.060 0.000 1.099 129 H CA 0.592 56.623 56.048 -0.028 0.000 1.393 129 H CB 0.675 30.373 29.762 -0.107 0.000 1.343 129 H HN 0.573 nan 8.280 nan 0.000 0.609 130 A N 2.150 124.993 122.820 0.039 0.000 2.304 130 A HA 0.451 4.773 4.320 0.003 0.000 0.301 130 A C -0.255 177.307 177.584 -0.037 0.000 1.132 130 A CA -0.723 51.308 52.037 -0.010 0.000 0.819 130 A CB 0.789 19.766 19.000 -0.038 0.000 1.094 130 A HN 0.637 nan 8.150 nan 0.000 0.492 131 S N 0.098 115.776 115.700 -0.036 0.000 2.489 131 S HA 0.338 4.810 4.470 0.003 0.000 0.291 131 S C -0.315 174.254 174.600 -0.053 0.000 1.151 131 S CA -0.422 57.749 58.200 -0.049 0.000 1.082 131 S CB 0.842 64.017 63.200 -0.041 0.000 1.019 131 S HN 0.712 nan 8.310 nan 0.000 0.492 132 c N 5.989 124.549 118.600 -0.065 0.000 2.566 132 c HA 0.340 4.912 4.570 0.003 0.000 0.393 132 c C -1.461 172.597 174.090 -0.055 0.000 1.309 132 c CA -1.195 55.096 56.329 -0.064 0.000 1.801 132 c CB -0.637 41.825 42.510 -0.079 0.000 2.493 132 c HN 0.622 nan 8.230 nan 0.000 0.575 133 P HA 0.224 nan 4.420 nan 0.000 0.274 133 P C -2.682 174.599 177.300 -0.032 0.000 1.256 133 P CA -1.526 61.556 63.100 -0.031 0.000 0.795 133 P CB -0.225 31.464 31.700 -0.019 0.000 1.038 134 P HA 0.068 nan 4.420 nan 0.000 0.265 134 P C 0.794 178.098 177.300 0.006 0.000 1.222 134 P CA 1.002 64.094 63.100 -0.014 0.000 0.767 134 P CB -0.247 31.450 31.700 -0.005 0.000 0.801 135 G N 2.428 111.229 108.800 0.001 0.000 2.797 135 G HA2 0.018 3.981 3.960 0.003 0.000 0.195 135 G HA3 0.018 3.981 3.960 0.003 0.000 0.195 135 G C -0.005 174.887 174.900 -0.013 0.000 1.026 135 G CA 0.118 45.227 45.100 0.015 0.000 0.759 135 G HN 0.837 nan 8.290 nan 0.000 0.475 136 A N 0.111 122.911 122.820 -0.033 0.000 2.337 136 A HA 0.953 5.275 4.320 0.003 0.000 0.331 136 A C 0.362 177.900 177.584 -0.077 0.000 1.137 136 A CA 0.463 52.471 52.037 -0.049 0.000 0.807 136 A CB 1.585 20.559 19.000 -0.042 0.000 1.250 136 A HN 1.766 nan 8.150 nan 0.000 0.468 137 G N -0.927 107.821 108.800 -0.086 0.000 2.630 137 G HA2 0.539 4.501 3.960 0.003 0.000 0.296 137 G HA3 0.539 4.501 3.960 0.003 0.000 0.296 137 G C -1.177 173.664 174.900 -0.098 0.000 1.285 137 G CA -0.545 44.490 45.100 -0.108 0.000 0.958 137 G HN 0.838 nan 8.290 nan 0.000 0.479 138 V N 1.508 121.358 119.914 -0.107 0.000 2.389 138 V HA 0.139 4.261 4.120 0.003 0.000 0.264 138 V C 1.207 177.244 176.094 -0.095 0.000 1.049 138 V CA -0.037 62.200 62.300 -0.104 0.000 0.932 138 V CB 0.523 32.278 31.823 -0.114 0.000 1.011 138 V HN 0.711 nan 8.190 nan 0.000 0.475 139 I N 2.416 122.935 120.570 -0.086 0.000 3.645 139 I HA 0.611 4.783 4.170 0.003 0.000 0.300 139 I C 0.926 176.999 176.117 -0.074 0.000 1.260 139 I CA 0.624 61.880 61.300 -0.074 0.000 1.365 139 I CB 0.327 38.290 38.000 -0.062 0.000 1.077 139 I HN 0.448 nan 8.210 nan 0.000 0.439 140 A N 2.699 125.467 122.820 -0.087 0.000 2.499 140 A HA 0.717 5.039 4.320 0.003 0.000 0.280 140 A C -2.835 174.676 177.584 -0.121 0.000 1.135 140 A CA -1.233 50.750 52.037 -0.091 0.000 0.744 140 A CB 0.334 19.285 19.000 -0.081 0.000 1.213 140 A HN 0.050 nan 8.150 nan 0.000 0.434 141 P HA 0.185 nan 4.420 nan 0.000 0.269 141 P C 0.623 177.790 177.300 -0.222 0.000 1.215 141 P CA 0.331 63.331 63.100 -0.168 0.000 0.780 141 P CB 0.691 32.310 31.700 -0.134 0.000 0.898 142 G N 0.803 109.370 108.800 -0.389 0.000 2.334 142 G HA2 0.319 4.281 3.960 0.003 0.000 0.261 142 G HA3 0.319 4.281 3.960 0.003 0.000 0.261 142 G C 0.028 174.735 174.900 -0.322 0.000 1.257 142 G CA 0.057 44.773 45.100 -0.640 0.000 0.935 142 G HN 0.581 nan 8.290 nan 0.000 0.480 143 T N 2.603 117.156 114.554 -0.002 0.000 2.888 143 T HA 0.503 4.855 4.350 0.003 0.000 0.284 143 T C -1.390 173.487 174.700 0.295 0.000 1.017 143 T CA -2.017 60.154 62.100 0.118 0.000 1.022 143 T CB 1.952 70.854 68.868 0.056 0.000 1.013 143 T HN 0.118 nan 8.240 nan 0.000 0.465 144 P HA -0.070 nan 4.420 nan 0.000 0.225 144 P C 0.938 178.381 177.300 0.238 0.000 1.141 144 P CA 0.829 64.072 63.100 0.239 0.000 0.774 144 P CB 0.251 32.040 31.700 0.149 0.000 0.760 145 S N -2.617 113.220 115.700 0.229 0.000 2.655 145 S HA 0.121 4.593 4.470 0.003 0.000 0.231 145 S C 0.823 175.611 174.600 0.313 0.000 1.044 145 S CA 0.137 58.468 58.200 0.219 0.000 0.910 145 S CB -0.060 63.218 63.200 0.131 0.000 0.833 145 S HN -0.024 nan 8.310 nan 0.000 0.581 146 Q N 1.415 121.331 119.800 0.193 0.000 2.195 146 Q HA 0.519 4.861 4.340 0.003 0.000 0.250 146 Q C -0.745 175.107 176.000 -0.246 0.000 0.988 146 Q CA -0.598 55.241 55.803 0.060 0.000 0.911 146 Q CB 0.741 29.475 28.738 -0.007 0.000 1.258 146 Q HN 0.343 nan 8.270 nan 0.000 0.475 147 N N -0.942 117.390 118.700 -0.613 0.000 2.495 147 N HA 0.236 4.978 4.740 0.003 0.000 0.280 147 N C -1.150 174.144 175.510 -0.361 0.000 1.168 147 N CA -0.228 52.307 53.050 -0.859 0.000 0.978 147 N CB 0.973 38.822 38.487 -1.064 0.000 1.191 147 N HN 0.439 nan 8.380 nan 0.000 0.497 148 T N 2.540 116.929 114.554 -0.276 0.000 2.792 148 T HA 0.003 4.355 4.350 0.003 0.000 0.286 148 T C 0.041 174.639 174.700 -0.171 0.000 0.970 148 T CA 0.287 62.258 62.100 -0.214 0.000 1.187 148 T CB -0.329 68.420 68.868 -0.199 0.000 0.915 148 T HN 0.332 nan 8.240 nan 0.000 0.529 149 Q N 2.214 121.928 119.800 -0.143 0.000 2.314 149 Q HA 0.296 4.638 4.340 0.003 0.000 0.257 149 Q C -0.434 175.510 176.000 -0.094 0.000 0.975 149 Q CA -0.570 55.167 55.803 -0.111 0.000 0.933 149 Q CB 0.596 29.279 28.738 -0.092 0.000 1.195 149 Q HN 0.688 nan 8.270 nan 0.000 0.426 150 c N 3.049 121.599 118.600 -0.083 0.000 2.401 150 c HA 0.385 4.957 4.570 0.003 0.000 0.365 150 c C 0.135 174.190 174.090 -0.058 0.000 1.250 150 c CA -0.527 55.759 56.329 -0.072 0.000 2.131 150 c CB 0.512 42.983 42.510 -0.065 0.000 2.445 150 c HN 0.736 nan 8.230 nan 0.000 0.550 151 Q N 2.970 122.736 119.800 -0.056 0.000 2.285 151 Q HA 0.343 4.685 4.340 0.003 0.000 0.269 151 Q C -2.556 173.419 176.000 -0.042 0.000 1.030 151 Q CA -1.535 54.242 55.803 -0.045 0.000 0.788 151 Q CB 2.636 31.348 28.738 -0.044 0.000 1.266 151 Q HN 0.501 nan 8.270 nan 0.000 0.438 152 P HA -0.043 nan 4.420 nan 0.000 0.264 152 P C -0.449 176.838 177.300 -0.022 0.000 1.193 152 P CA -0.001 63.087 63.100 -0.021 0.000 0.763 152 P CB 0.398 32.093 31.700 -0.008 0.000 0.810 153 c N 6.699 125.284 118.600 -0.025 0.000 2.648 153 c HA 0.173 4.745 4.570 0.003 0.000 0.415 153 c C -1.295 172.793 174.090 -0.004 0.000 1.366 153 c CA -0.836 55.475 56.329 -0.030 0.000 1.756 153 c CB -0.730 41.750 42.510 -0.050 0.000 2.549 153 c HN 0.529 nan 8.230 nan 0.000 0.597 154 P HA 0.151 nan 4.420 nan 0.000 0.271 154 P C -2.485 174.834 177.300 0.032 0.000 1.216 154 P CA -1.040 62.066 63.100 0.010 0.000 0.776 154 P CB -0.302 31.399 31.700 0.002 0.000 0.881 155 P HA -0.074 nan 4.420 nan 0.000 0.255 155 P C 1.044 178.403 177.300 0.098 0.000 1.151 155 P CA 1.507 64.655 63.100 0.079 0.000 0.767 155 P CB -0.549 31.185 31.700 0.057 0.000 0.736 156 G N 1.647 110.552 108.800 0.175 0.000 2.205 156 G HA2 -0.127 3.835 3.960 0.003 0.000 0.180 156 G HA3 -0.127 3.835 3.960 0.003 0.000 0.180 156 G C 0.090 175.038 174.900 0.080 0.000 1.004 156 G CA 0.152 45.381 45.100 0.216 0.000 0.670 156 G HN 0.829 nan 8.290 nan 0.000 0.496 157 T N -1.069 113.452 114.554 -0.054 0.000 2.887 157 T HA 0.865 5.217 4.350 0.003 0.000 0.292 157 T C -0.610 173.996 174.700 -0.157 0.000 1.087 157 T CA -0.351 61.639 62.100 -0.184 0.000 1.009 157 T CB 2.759 71.566 68.868 -0.101 0.000 1.203 157 T HN 1.627 nan 8.240 nan 0.000 0.518 158 F N -1.681 118.067 119.950 -0.336 0.000 2.711 158 F HA 0.856 5.385 4.527 0.002 0.000 0.313 158 F C -1.115 174.608 175.800 -0.128 0.000 1.141 158 F CA -1.181 56.700 58.000 -0.198 0.000 0.941 158 F CB 1.650 40.540 39.000 -0.184 0.000 1.349 158 F HN 0.741 nan 8.300 nan 0.000 0.464 159 S N 1.016 116.599 115.700 -0.195 0.000 2.779 159 S HA 0.692 5.164 4.470 0.003 0.000 0.293 159 S C 0.175 174.724 174.600 -0.085 0.000 1.150 159 S CA 0.043 58.061 58.200 -0.303 0.000 1.057 159 S CB 1.005 64.098 63.200 -0.178 0.000 1.021 159 S HN 1.277 nan 8.310 nan 0.000 0.485 160 A N 4.204 126.962 122.820 -0.103 0.000 1.843 160 A HA 0.295 4.617 4.320 0.003 0.000 0.213 160 A C 1.225 178.780 177.584 -0.048 0.000 1.202 160 A CA 0.848 52.905 52.037 0.034 0.000 0.607 160 A CB -0.722 18.358 19.000 0.133 0.000 0.847 160 A HN 0.683 nan 8.150 nan 0.000 0.445 161 S N -0.469 115.193 115.700 -0.063 0.000 2.707 161 S HA 0.398 4.870 4.470 0.003 0.000 0.276 161 S C 0.721 175.287 174.600 -0.056 0.000 1.179 161 S CA 0.107 58.275 58.200 -0.053 0.000 0.992 161 S CB 1.312 64.482 63.200 -0.050 0.000 1.030 161 S HN 0.644 nan 8.310 nan 0.000 0.554 162 S N 0.150 115.824 115.700 -0.044 0.000 2.481 162 S HA 0.316 4.788 4.470 0.003 0.000 0.243 162 S C 0.212 174.785 174.600 -0.046 0.000 1.152 162 S CA -0.704 57.471 58.200 -0.042 0.000 1.168 162 S CB -0.568 62.615 63.200 -0.028 0.000 0.835 162 S HN 0.602 nan 8.310 nan 0.000 0.474 163 S N 0.954 116.620 115.700 -0.056 0.000 2.730 163 S HA 0.562 5.034 4.470 0.003 0.000 0.284 163 S C 0.705 175.262 174.600 -0.073 0.000 1.153 163 S CA -0.139 58.026 58.200 -0.059 0.000 0.995 163 S CB 1.221 64.387 63.200 -0.058 0.000 1.058 163 S HN 0.587 nan 8.310 nan 0.000 0.552 164 S N -0.434 115.219 115.700 -0.078 0.000 2.614 164 S HA 0.257 4.729 4.470 0.003 0.000 0.230 164 S C 0.710 175.244 174.600 -0.111 0.000 0.952 164 S CA -0.284 57.858 58.200 -0.098 0.000 0.949 164 S CB -0.417 62.721 63.200 -0.104 0.000 0.786 164 S HN 0.529 nan 8.310 nan 0.000 0.478 165 S N 1.178 116.819 115.700 -0.098 0.000 2.545 165 S HA 0.191 4.663 4.470 0.003 0.000 0.232 165 S C 0.383 174.922 174.600 -0.103 0.000 1.070 165 S CA -0.268 57.873 58.200 -0.098 0.000 0.923 165 S CB 0.075 63.226 63.200 -0.082 0.000 0.806 165 S HN 0.559 nan 8.310 nan 0.000 0.506 166 E N 2.552 122.687 120.200 -0.108 0.000 2.351 166 E HA 0.111 4.463 4.350 0.003 0.000 0.266 166 E C -0.114 176.397 176.600 -0.149 0.000 1.031 166 E CA 0.167 56.488 56.400 -0.133 0.000 0.911 166 E CB 0.508 30.121 29.700 -0.145 0.000 0.986 166 E HN 0.447 nan 8.360 nan 0.000 0.446 167 Q N 1.116 120.823 119.800 -0.156 0.000 2.173 167 Q HA 0.263 4.605 4.340 0.003 0.000 0.186 167 Q C -0.358 175.516 176.000 -0.210 0.000 1.018 167 Q CA -0.764 54.946 55.803 -0.156 0.000 1.064 167 Q CB 0.825 29.487 28.738 -0.127 0.000 1.130 167 Q HN 0.528 nan 8.270 nan 0.000 0.553 168 c N 2.568 121.057 118.600 -0.186 0.000 2.492 168 c HA 0.137 4.709 4.570 0.003 0.000 0.362 168 c C -0.029 173.915 174.090 -0.243 0.000 1.207 168 c CA -0.580 55.616 56.329 -0.221 0.000 1.626 168 c CB -1.365 41.058 42.510 -0.144 0.000 2.239 168 c HN 0.413 nan 8.230 nan 0.000 0.547 169 Q N 5.125 124.686 119.800 -0.398 0.000 2.259 169 Q HA 0.373 4.715 4.340 0.003 0.000 0.249 169 Q C -2.044 173.850 176.000 -0.176 0.000 0.914 169 Q CA -1.842 53.772 55.803 -0.315 0.000 0.904 169 Q CB 0.999 29.487 28.738 -0.416 0.000 1.213 169 Q HN 0.479 nan 8.270 nan 0.000 0.428 170 P HA 0.134 nan 4.420 nan 0.000 0.274 170 P C -0.625 176.770 177.300 0.157 0.000 1.237 170 P CA -0.176 62.944 63.100 0.035 0.000 0.793 170 P CB 0.724 32.447 31.700 0.039 0.000 0.977 171 H N -0.039 119.142 119.070 0.186 0.000 2.671 171 H HA 0.215 4.773 4.556 0.003 0.000 0.372 171 H C 1.003 176.360 175.328 0.049 0.000 1.227 171 H CA -0.186 55.919 56.048 0.094 0.000 1.426 171 H CB 0.548 30.329 29.762 0.032 0.000 1.480 171 H HN 0.206 nan 8.280 nan 0.000 0.611 172 R N 1.542 122.136 120.500 0.157 0.000 2.491 172 R HA 0.031 4.373 4.340 0.003 0.000 0.283 172 R C -0.472 175.861 176.300 0.054 0.000 1.072 172 R CA -0.307 55.838 56.100 0.075 0.000 1.048 172 R CB 0.285 30.602 30.300 0.029 0.000 0.983 172 R HN 0.527 nan 8.270 nan 0.000 0.450 173 N N 1.673 120.398 118.700 0.042 0.000 2.558 173 N HA 0.082 4.824 4.740 0.003 0.000 0.233 173 N C 0.319 175.835 175.510 0.010 0.000 1.038 173 N CA -0.303 52.762 53.050 0.025 0.000 0.934 173 N CB 0.646 39.149 38.487 0.027 0.000 1.175 173 N HN 0.542 nan 8.380 nan 0.000 0.512 174 c N 0.261 118.859 118.600 -0.002 0.000 2.448 174 c HA -0.031 4.541 4.570 0.003 0.000 0.280 174 c C 2.307 176.394 174.090 -0.005 0.000 1.398 174 c CA 0.159 56.483 56.329 -0.007 0.000 1.774 174 c CB -0.899 41.600 42.510 -0.018 0.000 1.888 174 c HN 0.613 nan 8.230 nan 0.000 0.519 175 T N 1.966 116.518 114.554 -0.003 0.000 2.643 175 T HA -0.084 4.268 4.350 0.003 0.000 0.264 175 T C 1.913 176.613 174.700 0.001 0.000 1.045 175 T CA 1.922 64.021 62.100 -0.002 0.000 1.155 175 T CB -0.350 68.518 68.868 -0.000 0.000 0.863 175 T HN 0.628 nan 8.240 nan 0.000 0.420 176 A N -0.278 122.545 122.820 0.005 0.000 2.370 176 A HA 0.504 4.826 4.320 0.003 0.000 0.238 176 A C 1.771 179.358 177.584 0.006 0.000 1.289 176 A CA 0.067 52.108 52.037 0.006 0.000 0.885 176 A CB -0.439 18.567 19.000 0.009 0.000 0.961 176 A HN 0.477 nan 8.150 nan 0.000 0.499 177 L N -2.417 118.809 121.223 0.005 0.000 2.609 177 L HA 0.396 4.738 4.340 0.003 0.000 0.230 177 L C 1.258 178.128 176.870 0.001 0.000 1.064 177 L CA 1.068 55.911 54.840 0.004 0.000 0.873 177 L CB 0.684 42.746 42.059 0.005 0.000 1.139 177 L HN 0.512 nan 8.230 nan 0.000 0.490 178 G N 0.460 109.260 108.800 -0.001 0.000 2.181 178 G HA2 -0.141 3.821 3.960 0.003 0.000 0.152 178 G HA3 -0.141 3.821 3.960 0.003 0.000 0.152 178 G C -0.385 174.512 174.900 -0.004 0.000 1.026 178 G CA 0.100 45.199 45.100 -0.002 0.000 0.699 178 G HN 0.189 nan 8.290 nan 0.000 0.497 179 L N -1.179 120.041 121.223 -0.006 0.000 2.223 179 L HA 0.985 5.327 4.340 0.003 0.000 0.243 179 L C 0.333 177.195 176.870 -0.012 0.000 1.105 179 L CA -0.955 53.880 54.840 -0.009 0.000 0.943 179 L CB 1.730 43.783 42.059 -0.010 0.000 1.542 179 L HN 0.442 nan 8.230 nan 0.000 0.437 180 A N -0.043 122.767 122.820 -0.016 0.000 2.386 180 A HA 0.781 5.103 4.320 0.003 0.000 0.311 180 A C -0.521 177.047 177.584 -0.027 0.000 1.068 180 A CA -0.395 51.630 52.037 -0.020 0.000 0.743 180 A CB 1.490 20.479 19.000 -0.018 0.000 1.258 180 A HN 0.673 nan 8.150 nan 0.000 0.429 181 L N 2.805 124.009 121.223 -0.032 0.000 2.395 181 L HA 0.307 4.649 4.340 0.003 0.000 0.268 181 L C 1.124 177.966 176.870 -0.046 0.000 1.223 181 L CA 0.317 55.130 54.840 -0.045 0.000 1.093 181 L CB -1.469 40.558 42.059 -0.054 0.000 1.349 181 L HN 1.043 nan 8.230 nan 0.000 0.427 182 N N 2.051 120.726 118.700 -0.042 0.000 2.084 182 N HA 0.133 4.875 4.740 0.003 0.000 0.190 182 N C 0.201 175.681 175.510 -0.050 0.000 1.030 182 N CA 2.444 55.470 53.050 -0.041 0.000 0.849 182 N CB 0.058 38.524 38.487 -0.035 0.000 1.012 182 N HN 1.150 nan 8.380 nan 0.000 0.423 183 V N -0.930 118.948 119.914 -0.061 0.000 2.686 183 V HA 0.719 4.841 4.120 0.003 0.000 0.306 183 V C -2.885 173.150 176.094 -0.099 0.000 1.065 183 V CA -1.859 60.397 62.300 -0.073 0.000 0.894 183 V CB 2.784 34.564 31.823 -0.070 0.000 1.004 183 V HN 0.181 nan 8.190 nan 0.000 0.424 184 P HA 0.612 nan 4.420 nan 0.000 0.317 184 P C -0.651 176.564 177.300 -0.142 0.000 1.549 184 P CA -0.579 62.418 63.100 -0.172 0.000 1.205 184 P CB 2.424 34.010 31.700 -0.190 0.000 1.391 185 G N 0.551 109.269 108.800 -0.137 0.000 2.626 185 G HA2 0.404 4.366 3.960 0.003 0.000 0.304 185 G HA3 0.404 4.366 3.960 0.003 0.000 0.304 185 G C 0.868 175.813 174.900 0.075 0.000 1.385 185 G CA -0.437 44.647 45.100 -0.027 0.000 0.957 185 G HN 0.380 nan 8.290 nan 0.000 0.504 186 S N 1.911 117.672 115.700 0.102 0.000 2.368 186 S HA -0.087 4.385 4.470 0.003 0.000 0.224 186 S C 2.651 177.394 174.600 0.238 0.000 1.029 186 S CA 1.823 60.158 58.200 0.224 0.000 0.988 186 S CB -0.469 62.815 63.200 0.141 0.000 0.838 186 S HN 0.907 nan 8.310 nan 0.000 0.462 187 S N 1.276 117.081 115.700 0.175 0.000 2.368 187 S HA 0.282 4.754 4.470 0.003 0.000 0.225 187 S C 1.103 175.827 174.600 0.206 0.000 1.030 187 S CA 1.143 59.439 58.200 0.161 0.000 0.999 187 S CB -0.331 62.946 63.200 0.128 0.000 0.844 187 S HN 0.897 nan 8.310 nan 0.000 0.459 188 S N -2.750 113.109 115.700 0.264 0.000 2.643 188 S HA 0.565 5.037 4.470 0.003 0.000 0.266 188 S C -0.266 174.444 174.600 0.183 0.000 1.130 188 S CA -0.167 58.170 58.200 0.228 0.000 0.817 188 S CB 0.584 63.797 63.200 0.021 0.000 1.107 188 S HN 0.449 nan 8.310 nan 0.000 0.471 189 H N -0.307 118.749 119.070 -0.023 0.000 3.636 189 H HA -0.168 4.390 4.556 0.002 0.000 0.179 189 H C 0.492 175.578 175.328 -0.403 0.000 0.968 189 H CA 1.225 57.178 56.048 -0.158 0.000 1.220 189 H CB -1.585 28.135 29.762 -0.070 0.000 1.023 189 H HN 0.955 nan 8.280 nan 0.000 0.366 190 D N 0.591 120.509 120.400 -0.803 0.000 3.528 190 D HA -0.201 4.441 4.640 0.003 0.000 0.163 190 D C 0.470 176.648 176.300 -0.204 0.000 1.069 190 D CA 3.127 56.694 54.000 -0.722 0.000 1.082 190 D CB -0.928 39.438 40.800 -0.723 0.000 0.538 190 D HN 0.695 nan 8.370 nan 0.000 0.579 191 T N -1.847 112.608 114.554 -0.166 0.000 2.900 191 T HA 0.569 4.921 4.350 0.003 0.000 0.303 191 T C -0.887 173.757 174.700 -0.094 0.000 1.142 191 T CA -0.747 61.263 62.100 -0.151 0.000 1.007 191 T CB 1.671 70.419 68.868 -0.199 0.000 1.156 191 T HN 0.582 nan 8.240 nan 0.000 0.490 192 L N 1.869 123.043 121.223 -0.081 0.000 2.305 192 L HA 0.762 5.104 4.340 0.003 0.000 0.284 192 L C -0.622 176.218 176.870 -0.049 0.000 1.013 192 L CA -0.354 54.453 54.840 -0.055 0.000 0.819 192 L CB 0.397 42.427 42.059 -0.049 0.000 1.227 192 L HN 1.091 nan 8.230 nan 0.000 0.417 193 c N 2.021 120.599 118.600 -0.036 0.000 2.407 193 c HA 0.984 5.556 4.570 0.003 0.000 0.366 193 c C 0.533 174.609 174.090 -0.023 0.000 1.213 193 c CA -0.206 56.105 56.329 -0.030 0.000 2.011 193 c CB 1.418 43.914 42.510 -0.024 0.000 2.306 193 c HN 0.943 nan 8.230 nan 0.000 0.527 194 T N 0.000 114.542 114.554 -0.021 0.000 3.816 194 T HA 0.000 4.352 4.350 0.003 0.000 0.228 194 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 194 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 194 T HN 0.000 nan 8.240 nan 0.000 0.658